@MOLECULE FDBF00001_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N -32.4280 -25.3550 -0.4550 N.pl3 1 UNK -0.1345 2 C -31.4230 -24.7110 -0.0600 C.2 1 UNK 0.1605 3 N1 -30.2350 -25.1840 -0.2900 N.pl3 1 UNK -0.1345 4 H -31.5280 -23.7560 0.4760 H 1 UNK 0.1085 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 @MOLECULE FDBF00001_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2670 -2.2020 1.2080 N.2 1 UNK -0.2800 2 C -4.5470 -2.0860 1.3340 C.2 1 UNK 0.1964 3 N1 -5.4040 -2.9330 2.0030 N.pl3 1 UNK -0.1047 4 H -2.7960 -3.0810 1.6720 H 1 UNK 0.1883 @BOND 1 1 2 2 2 1 4 1 3 2 3 1 @MOLECULE FDBF00001_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4330 0.4440 -0.4610 N.2 1 UNK -0.2800 2 C 3.3980 -0.3560 -0.1170 C.2 1 UNK 0.1964 3 N1 4.5650 -0.0450 0.5430 N.pl3 1 UNK -0.1047 4 H 2.4750 1.5200 -0.2360 H 1 UNK 0.1883 @BOND 1 1 4 1 2 1 2 2 3 2 3 1 @MOLECULE FDBF00002_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -31.0910 -18.3900 0.0080 C.2 1 UNK 0.2037 2 O -31.4240 -17.3090 0.4690 O.2 1 UNK -0.2793 3 N -29.7970 -18.7200 -0.1990 N.am 1 UNK -0.2826 4 C1 -29.4390 -20.0070 -0.7590 C.3 1 UNK 0.0932 5 C2 -27.8990 -19.9590 -0.7350 C.3 1 UNK 0.0233 6 C3 -27.4850 -18.6670 0.0030 C.3 1 UNK 0.0233 7 C4 -28.7420 -17.7850 0.1390 C.3 1 UNK 0.0932 8 H -31.8650 -19.1250 -0.2550 H 1 UNK 0.1254 @BOND 1 1 8 1 2 1 3 am 3 1 2 2 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF00002_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9270 -7.4710 1.7960 C.3 1 UNK 0.0538 2 C1 1.8880 -6.5690 2.4920 C.3 1 UNK 0.0172 3 C2 2.3440 -5.1050 2.3040 C.3 1 UNK 0.0229 4 C3 3.8040 -5.1340 1.8120 C.3 1 UNK 0.0935 5 N 4.0280 -6.5490 1.6000 N.am 1 UNK -0.2776 6 C4 5.2420 -7.0080 1.2250 C.2 1 UNK 0.3026 7 O 5.4630 -8.1930 1.0300 O.2 1 UNK -0.2649 8 H 2.5140 -7.8000 0.8320 H 1 UNK 0.0525 @BOND 1 1 8 1 2 1 5 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 am 8 6 7 2 @MOLECULE FDBF00002_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -16.4590 -8.0940 -10.7840 C.3 1 UNK 0.0233 2 C1 -15.4430 -9.1290 -10.3050 C.3 1 UNK 0.0233 3 C2 -15.3750 -10.1200 -11.4680 C.3 1 UNK 0.0932 4 N -15.9490 -9.4210 -12.6130 N.am 1 UNK -0.2826 5 C3 -16.1580 -8.0090 -12.2800 C.3 1 UNK 0.0932 6 C4 -16.5180 -9.9330 -13.7550 C.2 1 UNK 0.2037 7 O -16.9900 -9.1620 -14.6040 O.2 1 UNK -0.2793 8 H -16.5210 -11.0060 -13.9960 H 1 UNK 0.1254 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 am 6 4 5 1 7 6 7 2 8 6 8 1 @MOLECULE FDBF00003_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -28.6620 -16.6600 -0.8600 C.2 1 UNK 0.2392 2 O -29.4260 -16.6470 -1.8120 O.2 1 UNK -0.2761 3 N -27.7470 -15.6850 -0.6800 N.am 1 UNK -0.0918 4 H -28.7200 -17.4810 -0.1310 H 1 UNK 0.1286 @BOND 1 1 2 2 2 1 3 am 3 1 4 1 @MOLECULE FDBF00003_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -28.6620 -16.6600 -0.8600 C.2 1 UNK 0.3165 2 O -29.4260 -16.6470 -1.8120 O.2 1 UNK -0.2636 3 N -27.7470 -15.6850 -0.6800 N.am 1 UNK -0.2262 4 H -27.0840 -15.7110 0.1980 H 1 UNK 0.1733 @BOND 1 1 2 2 2 1 3 am 3 3 4 1 @MOLECULE FDBF00003_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -25.5910 -14.9990 0.1680 C.2 1 UNK 0.3165 2 O -25.6120 -13.7990 -0.0530 O.2 1 UNK -0.2636 3 N -24.4700 -15.7460 0.1530 N.am 1 UNK -0.2262 4 H -23.5080 -15.2610 -0.0730 H 1 UNK 0.1733 @BOND 1 1 2 2 2 1 3 am 3 3 4 1 @MOLECULE FDBF00003_H_4 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.1910 8.7580 0.2480 C.2 1 UNK 0.3165 2 O -5.3060 10.0160 0.1130 O.2 1 UNK -0.2636 3 N -4.0980 8.1090 0.1040 N.am 1 UNK -0.2262 4 H -3.2430 8.7530 -0.1490 H 1 UNK 0.1733 @BOND 1 1 3 am 2 1 2 2 3 3 4 1 @MOLECULE FDBF00004_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4270 -17.1480 -1.3510 C.3 1 UNK 0.0882 2 H -5.7400 -16.6370 -0.4290 H 1 UNK 0.0431 3 C1 -4.4750 -18.2650 -1.0320 C.2 1 UNK 0.3607 4 O -4.9490 -19.3320 -0.5600 O.co2 1 UNK -0.2460 5 O1 -3.2490 -18.0810 -1.2600 O.co2 1 UNK -0.2460 @BOND 1 1 3 1 2 1 2 1 3 3 5 ar 4 3 4 ar @MOLECULE FDBF00004_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7470 1.9450 0.1930 O.3 1 UNK -0.4802 2 C -5.0240 3.0060 1.0160 C.2 1 UNK 0.3144 3 O1 -4.1940 3.7240 1.5590 O.2 1 UNK -0.2503 4 C1 -6.5050 3.1740 1.1660 C.3 1 UNK 0.1210 5 H -3.6820 1.7340 0.0150 H 1 UNK 0.2951 @BOND 1 1 5 1 2 1 2 1 3 2 4 1 4 2 3 2 @MOLECULE FDBF00004_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6030 -0.0180 -1.8270 O.co2 1 UNK -0.2460 2 C 0.3610 0.8060 -1.3900 C.2 1 UNK 0.3607 3 O1 0.7490 1.7140 -2.1080 O.co2 1 UNK -0.2460 4 C1 0.9490 0.5980 -0.0160 C.3 1 UNK 0.0882 5 H 1.9150 1.1080 0.1130 H 1 UNK 0.0431 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 5 1 @MOLECULE FDBF00004_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6760 -0.3440 1.0270 C.3 1 UNK 0.0882 2 H -0.6150 -0.5350 0.8120 H 1 UNK 0.0431 3 O -3.4300 1.0110 0.2340 O.co2 1 UNK -0.2460 4 C1 -2.5050 0.2280 -0.1320 C.2 1 UNK 0.3607 5 O1 -2.1830 -0.1390 -1.2950 O.co2 1 UNK -0.2460 @BOND 1 1 4 1 2 1 2 1 3 3 4 ar 4 4 5 ar @MOLECULE FDBF00005_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6800 -18.1500 1.6290 C.ar 1 UNK -0.0451 2 C1 -0.6390 -18.3050 0.7100 C.ar 1 UNK -0.0083 3 C2 -0.5640 -19.4590 -0.0740 C.ar 1 UNK -0.0006 4 C3 -1.5220 -20.4650 0.0720 C.ar 1 UNK -0.0000 5 C4 -2.5370 -20.3300 1.0230 C.ar 1 UNK -0.0006 6 C5 -2.6130 -19.1740 1.8050 C.ar 1 UNK -0.0083 7 H -1.7670 -17.2180 2.2080 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF00006_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6920 -0.0380 -0.0500 C.ar 1 UNK -0.0449 2 C1 14.7350 0.8620 1.0200 C.ar 1 UNK -0.0050 3 C2 15.1590 2.1750 0.8090 C.ar 1 UNK 0.0414 4 C3 15.5520 2.5870 -0.4680 C.ar 1 UNK 0.1957 5 O 15.9340 3.9050 -0.6840 O.3 1 UNK -0.2866 6 C4 15.5600 1.6740 -1.5240 C.ar 1 UNK 0.0414 7 C5 15.1420 0.3570 -1.3120 C.ar 1 UNK -0.0050 8 H 14.2930 -1.0510 0.1040 H 1 UNK 0.0630 @BOND 1 1 7 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 6 ar 7 4 5 1 8 6 7 ar @MOLECULE FDBF00006_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.5055 2 C -1.7030 2.1830 -0.4560 C.ar 1 UNK 0.0002 3 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK 0.0031 4 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK 0.0366 5 C3 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1337 6 C4 0.0720 1.7870 1.1350 C.ar 1 UNK 0.0366 7 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK 0.0031 8 H 2.5770 1.0140 1.2340 H 1 UNK 0.2922 @BOND 1 1 5 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00006_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1880 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK -0.0060 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK -0.0052 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK -0.0004 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK 0.0032 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK 0.0414 7 O -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.2872 8 H -2.3420 0.2110 -1.0920 H 1 UNK 0.0662 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00006_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8160 -0.0370 -0.2800 O.3 1 UNK -0.5055 2 C -4.4220 -1.2520 0.2140 C.ar 1 UNK 0.1337 3 C1 -3.4270 -1.9890 -0.4270 C.ar 1 UNK 0.0366 4 C2 -3.0350 -3.2250 0.0860 C.ar 1 UNK 0.0031 5 C3 -3.6390 -3.7250 1.2400 C.ar 1 UNK 0.0002 6 C4 -4.6340 -2.9880 1.8810 C.ar 1 UNK 0.0031 7 C5 -5.0260 -1.7510 1.3680 C.ar 1 UNK 0.0366 8 H -4.6910 0.8310 0.3850 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00006_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3020 -2.4760 -0.2480 C.ar 1 UNK 0.1951 2 C1 -1.7700 -1.4170 0.5310 C.ar 1 UNK 0.0337 3 C2 -2.6040 -1.6680 1.6210 C.ar 1 UNK -0.0419 4 C3 -2.9700 -2.9780 1.9320 C.ar 1 UNK -0.0081 5 C4 -2.5020 -4.0370 1.1530 C.ar 1 UNK 0.0027 6 C5 -1.6680 -3.7850 0.0640 C.ar 1 UNK 0.0420 7 O -0.4820 -2.2290 -1.3190 O.3 1 UNK -0.2866 8 H -2.9730 -0.8340 2.2350 H 1 UNK 0.0631 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00006_H_7 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.5260 -10.9830 -2.3930 C.ar 1 UNK -0.0004 2 C1 11.1870 -9.9160 -1.7800 C.ar 1 UNK -0.0052 3 C2 11.8570 -10.1040 -0.5690 C.ar 1 UNK -0.0060 4 C3 11.8220 -11.3550 0.0560 C.ar 1 UNK 0.1880 5 O 12.4060 -11.5360 1.3040 O.3 1 UNK -0.2872 6 C4 11.1880 -12.4310 -0.5730 C.ar 1 UNK 0.0414 7 H 12.3980 -9.2610 -0.1140 H 1 UNK 0.0662 8 C5 10.5430 -12.2460 -1.7980 C.ar 1 UNK 0.0032 @BOND 1 1 8 ar 2 1 2 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 6 ar 7 4 5 1 8 6 8 ar @MOLECULE FDBF00006_H_8 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.5260 -10.9830 -2.3930 C.ar 1 UNK -0.0004 2 C1 11.1870 -9.9160 -1.7800 C.ar 1 UNK -0.0052 3 C2 11.8570 -10.1040 -0.5690 C.ar 1 UNK -0.0060 4 C3 11.8220 -11.3550 0.0560 C.ar 1 UNK 0.1880 5 O 12.4060 -11.5360 1.3040 O.3 1 UNK -0.2872 6 C4 11.1880 -12.4310 -0.5730 C.ar 1 UNK 0.0414 7 H 12.3980 -9.2610 -0.1140 H 1 UNK 0.0662 8 C5 10.5430 -12.2460 -1.7980 C.ar 1 UNK 0.0032 @BOND 1 1 8 ar 2 1 2 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 6 ar 7 4 5 1 8 6 8 ar @MOLECULE FDBF00006_H_9 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.5260 -10.9830 -2.3930 C.ar 1 UNK -0.0449 2 C1 10.5430 -12.2460 -1.7980 C.ar 1 UNK -0.0050 3 C2 11.1880 -12.4310 -0.5730 C.ar 1 UNK 0.0414 4 C3 11.8220 -11.3550 0.0560 C.ar 1 UNK 0.1957 5 C4 11.8570 -10.1040 -0.5690 C.ar 1 UNK 0.0414 6 C5 11.1870 -9.9160 -1.7800 C.ar 1 UNK -0.0050 7 O 12.4060 -11.5360 1.3040 O.3 1 UNK -0.2866 8 H 9.9880 -10.2100 -1.8240 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar @MOLECULE FDBF00008_H_10 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2705 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3508 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0770 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0738 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0245 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0726 9 C5 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 10 C6 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 11 C7 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 12 C8 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 13 C9 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 14 C10 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 15 H -1.1410 1.3740 1.2150 H 1 UNK 0.1660 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 9 1 5 4 5 ar 6 4 8 ar 7 4 15 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00008_H_11 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2853 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 7 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3552 8 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0377 9 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0695 10 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0242 11 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0723 12 H -1.1410 1.3740 1.2150 H 1 UNK 0.1657 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 4 6 1 5 4 8 1 6 4 5 1 7 7 8 ar 8 7 11 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00008_H_12 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0015 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 C6 1.1180 2.8990 0.5580 C.3 1 UNK 0.0381 8 C7 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 9 C8 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 10 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3553 11 C9 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0333 12 C10 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0140 13 C11 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0181 14 C12 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0721 15 H -1.1410 1.3740 1.2150 H 1 UNK 0.1657 @BOND 1 1 6 ar 2 1 13 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 11 1 10 7 8 1 11 10 11 ar 12 10 14 ar 13 10 15 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00008_H_13 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2625 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2301 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 7 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3274 8 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0412 9 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0679 10 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0243 11 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0759 12 C8 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1302 13 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 3 13 1 5 4 6 1 6 4 8 1 7 4 5 1 8 7 8 ar 9 7 11 ar 10 7 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF00008_H_14 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2853 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 7 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3353 8 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0406 9 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0691 10 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0143 11 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0143 12 C8 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1295 13 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0815 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 4 6 1 5 4 8 1 6 4 5 1 7 7 8 ar 8 7 11 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 13 1 @MOLECULE FDBF00008_H_15 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2847 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 7 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3279 8 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0406 9 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0620 10 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0222 11 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0674 12 C8 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1301 13 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0647 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 4 6 1 5 4 8 1 6 4 5 1 7 7 8 ar 8 7 11 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 10 13 1 13 10 11 ar @MOLECULE FDBF00008_H_16 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2853 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 7 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3337 8 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0408 9 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0697 10 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0244 11 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0755 12 C8 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0802 13 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 4 6 1 5 4 8 1 6 4 5 1 7 7 8 ar 8 7 11 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 @MOLECULE FDBF00008_H_17 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0008 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 C6 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 8 C7 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 9 C8 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 10 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3354 11 C9 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0362 12 C10 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0135 13 C11 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0089 14 C12 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0141 15 C13 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1295 16 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0815 @BOND 1 1 6 ar 2 1 13 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 11 1 10 7 8 1 11 10 11 ar 12 10 14 ar 13 10 15 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 16 1 @MOLECULE FDBF00008_H_18 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0009 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 C6 1.1180 2.8990 0.5580 C.3 1 UNK 0.0377 8 C7 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 9 C8 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 10 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3281 11 C9 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0290 12 C10 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0319 13 C11 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0105 14 C12 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0751 15 C13 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1301 16 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0642 @BOND 1 1 6 ar 2 1 13 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 11 1 10 7 8 1 11 10 11 ar 12 10 14 ar 13 10 15 1 14 11 12 ar 15 12 16 1 16 12 13 ar 17 13 14 ar @MOLECULE FDBF00008_H_19 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0015 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 C6 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 8 C7 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 9 C8 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 10 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3338 11 C9 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0364 12 C10 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0142 13 C11 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0183 14 C12 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0753 15 C13 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0802 16 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 6 ar 2 1 13 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 11 1 10 7 8 1 11 10 11 ar 12 10 14 ar 13 10 15 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 15 16 1 @MOLECULE FDBF00008_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6800 0.8460 0.0770 N.ar 1 UNK -0.3349 2 C -2.5620 0.0600 0.7710 C.ar 1 UNK 0.0480 3 C1 -1.8350 -0.7330 1.6310 C.ar 1 UNK 0.0141 4 C2 -0.4680 -0.4130 1.4480 C.ar 1 UNK 0.0097 5 C3 -0.4390 0.5460 0.4980 C.ar 1 UNK 0.0141 6 C4 -2.0420 1.8200 -0.9310 C.3 1 UNK 0.1295 7 C5 -4.0220 0.1300 0.5550 C.3 1 UNK 0.1576 8 O -5.7770 -0.8670 -0.7380 O.co2 1 UNK -0.2452 9 C6 -4.4360 -0.8460 -0.5280 C.2 1 UNK 0.3707 10 O1 -3.6460 -1.5170 -1.1790 O.co2 1 UNK -0.2452 11 H 0.4630 1.0340 0.1010 H 1 UNK 0.0815 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 7 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 11 1 9 7 9 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00008_H_20 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1840 3.9130 1.6930 O.3 1 UNK -0.2276 2 C -3.6330 2.7880 0.9350 C.3 1 UNK 0.1326 3 C1 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0530 4 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3249 5 C2 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0760 6 C3 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0202 7 C4 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0202 8 C5 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0760 9 C6 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1084 10 H -4.3480 3.1540 0.1840 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 10 1 3 2 3 1 4 3 9 1 5 4 5 ar 6 4 8 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00008_H_21 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1840 3.9130 1.6930 O.3 1 UNK -0.2204 2 C -3.6330 2.7880 0.9350 C.3 1 UNK 0.1841 3 C1 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0600 4 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3329 5 C2 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0144 6 C3 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0101 7 C4 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0195 8 C5 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0754 9 C6 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1082 10 H 1.0600 2.5260 0.5160 H 1 UNK 0.0816 @BOND 1 1 2 1 2 2 3 1 3 3 9 1 4 4 5 ar 5 4 8 ar 6 4 9 1 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00008_H_22 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1840 3.9130 1.6930 O.3 1 UNK -0.2204 2 C -3.6330 2.7880 0.9350 C.3 1 UNK 0.1841 3 C1 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0600 4 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3253 5 C2 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0675 6 C3 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0263 7 C4 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0118 8 C5 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0753 9 C6 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1088 10 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0645 @BOND 1 1 2 1 2 2 3 1 3 3 9 1 4 4 5 ar 5 4 8 ar 6 4 9 1 7 5 6 ar 8 6 10 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00008_H_23 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2629 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2300 4 C1 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 5 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3248 6 C2 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0805 7 C3 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0735 8 C4 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0247 9 C5 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0761 10 C6 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1062 11 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 11 1 5 4 10 1 6 5 6 ar 7 5 9 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00008_H_24 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0018 5 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3251 6 C2 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0806 7 C3 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0753 8 C4 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0248 9 C5 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0761 10 C6 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1016 11 H -3.2900 2.5830 0.7610 H 1 UNK 0.0332 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 4 11 1 5 4 10 1 6 5 6 ar 7 5 9 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00008_H_25 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2850 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 5 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3328 6 C2 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0188 7 C3 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0659 8 C4 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0241 9 C5 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0756 10 C6 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1055 11 H 1.0600 2.5260 0.5160 H 1 UNK 0.0817 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 4 10 1 5 5 6 ar 6 5 9 ar 7 5 10 1 8 6 7 ar 9 6 11 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00008_H_26 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2856 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 5 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3329 6 C2 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0800 7 C3 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0746 8 C4 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0147 9 C5 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0145 10 C6 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1055 11 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0816 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 4 10 1 5 5 6 ar 6 5 9 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 11 1 @MOLECULE FDBF00008_H_27 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2851 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 5 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3253 6 C2 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0799 7 C3 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0675 8 C4 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0218 9 C5 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0676 10 C6 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1062 11 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0647 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 4 10 1 5 5 6 ar 6 5 9 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 11 1 11 8 9 ar @MOLECULE FDBF00008_H_28 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0015 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 C6 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0018 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3253 9 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0759 10 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0201 11 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0187 12 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0759 13 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1016 14 H -3.2900 2.5830 0.7610 H 1 UNK 0.0332 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 7 13 1 10 8 9 ar 11 8 12 ar 12 8 13 1 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF00008_H_29 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0015 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 C6 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3330 9 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0144 10 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0101 11 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0180 12 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0754 13 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1055 14 H 1.0600 2.5260 0.5160 H 1 UNK 0.0816 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 13 1 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 9 14 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF00008_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6800 0.8460 0.0770 N.ar 1 UNK -0.3295 2 C -2.5620 0.0600 0.7710 C.ar 1 UNK 0.0145 3 C1 -1.8350 -0.7330 1.6310 C.ar 1 UNK 0.0102 4 C2 -0.4680 -0.4130 1.4480 C.ar 1 UNK 0.0214 5 C3 -0.4390 0.5460 0.4980 C.ar 1 UNK 0.1023 6 C4 -2.0420 1.8200 -0.9310 C.3 1 UNK 0.1299 7 O 0.7490 2.3780 -0.4370 O.2 1 UNK -0.2815 8 C5 0.7730 1.2020 -0.0350 C.2 1 UNK 0.2512 9 H -3.6490 0.1120 0.6100 H 1 UNK 0.0816 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 8 1 9 7 8 2 @MOLECULE FDBF00008_H_30 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0008 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 C6 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3330 9 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0754 10 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0195 11 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0093 12 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0144 13 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1055 14 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0816 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 13 1 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 14 1 @MOLECULE FDBF00008_H_31 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0009 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 C6 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3254 9 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0675 10 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0263 11 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0109 12 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0753 13 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1062 14 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0645 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 13 1 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 10 14 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF00008_H_32 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2701 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 7 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3552 8 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0377 9 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0682 10 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0241 11 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0723 12 C8 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 13 C9 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 14 C10 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 15 C11 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 16 C12 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 17 C13 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 18 H -1.1410 1.3740 1.2150 H 1 UNK 0.1657 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 3 12 1 5 4 6 1 6 4 8 1 7 4 5 1 8 7 8 ar 9 7 11 ar 10 7 18 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF00008_H_33 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 2 C1 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 3 C2 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 4 C3 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0018 5 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3299 6 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0367 7 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0142 8 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0198 9 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0757 10 C8 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1012 11 H -3.2900 2.5830 0.7610 H 1 UNK 0.0332 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 4 11 1 5 4 10 1 6 5 6 ar 7 5 9 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00008_H_34 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 2 C1 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 3 C2 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 4 C3 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0264 5 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3374 6 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0361 7 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0135 8 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0097 9 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0141 10 C8 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1052 11 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0815 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 4 10 1 5 5 6 ar 6 5 9 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 11 1 @MOLECULE FDBF00008_H_35 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 2.8990 0.5580 C.3 1 UNK 0.0377 2 C1 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 3 C2 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 4 C3 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 5 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3301 6 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0290 7 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0319 8 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0114 9 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0750 10 C8 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1058 11 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0642 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 4 10 1 5 5 6 ar 6 5 9 ar 7 5 10 1 8 6 7 ar 9 7 11 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00008_H_36 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 2 C1 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 3 C2 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 4 C3 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 5 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3300 6 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0361 7 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0059 8 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0267 9 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0672 10 C8 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1058 11 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0645 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 4 10 1 5 5 6 ar 6 5 9 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 11 1 11 8 9 ar @MOLECULE FDBF00008_H_37 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2625 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2301 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 7 C4 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 8 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3294 9 C5 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0411 10 C6 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0679 11 C7 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0243 12 C8 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0758 13 C9 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1058 14 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 3 14 1 5 4 6 1 6 4 9 1 7 4 5 1 8 7 13 1 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00008_H_38 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2853 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 7 C4 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0018 8 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3297 9 C5 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0411 10 C6 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0697 11 C7 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0244 12 C8 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0758 13 C9 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1012 14 H -3.2900 2.5830 0.7610 H 1 UNK 0.0332 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 6 1 5 4 9 1 6 4 5 1 7 7 14 1 8 7 13 1 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00008_H_39 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2853 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 7 C4 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0264 8 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3372 9 C5 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0405 10 C6 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0691 11 C7 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0143 12 C8 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0142 13 C9 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1052 14 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0815 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 6 1 5 4 9 1 6 4 5 1 7 7 13 1 8 8 9 ar 9 8 12 ar 10 8 13 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 14 1 @MOLECULE FDBF00008_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6800 0.8460 0.0770 N.ar 1 UNK -0.3220 2 C -2.5620 0.0600 0.7710 C.ar 1 UNK 0.0760 3 C1 -1.8350 -0.7330 1.6310 C.ar 1 UNK 0.0202 4 C2 -0.4680 -0.4130 1.4480 C.ar 1 UNK 0.0213 5 C3 -0.4390 0.5460 0.4980 C.ar 1 UNK 0.0912 6 C4 -2.0420 1.8200 -0.9310 C.3 1 UNK 0.1305 7 O 0.7490 2.3780 -0.4370 O.2 1 UNK -0.2941 8 C5 0.7730 1.2020 -0.0350 C.2 1 UNK 0.1671 9 H 1.7350 0.6710 -0.0790 H 1 UNK 0.1097 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 8 1 8 7 8 2 9 8 9 1 @MOLECULE FDBF00008_H_40 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2847 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 7 C4 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 8 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3299 9 C5 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0405 10 C6 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0620 11 C7 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0222 12 C8 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0673 13 C9 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1058 14 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0647 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 6 1 5 4 9 1 6 4 5 1 7 7 13 1 8 8 9 ar 9 8 12 ar 10 8 13 1 11 9 10 ar 12 10 11 ar 13 11 14 1 14 11 12 ar @MOLECULE FDBF00008_H_41 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0015 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 C6 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 8 C7 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 9 C8 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 10 C9 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0018 11 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3299 12 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0367 13 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0142 14 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0183 15 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0756 16 C14 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1012 17 H -3.2900 2.5830 0.7610 H 1 UNK 0.0332 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 12 1 10 7 8 1 11 10 17 1 12 10 16 1 13 11 12 ar 14 11 15 ar 15 11 16 1 16 12 13 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF00008_H_42 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0008 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 C6 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 8 C7 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 9 C8 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 10 C9 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0264 11 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3374 12 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0361 13 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0135 14 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0089 15 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0140 16 C14 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1052 17 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0815 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 12 1 10 7 8 1 11 10 16 1 12 11 12 ar 13 11 15 ar 14 11 16 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 17 1 @MOLECULE FDBF00008_H_43 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0009 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 C6 1.1180 2.8990 0.5580 C.3 1 UNK 0.0377 8 C7 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 9 C8 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 10 C9 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 11 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3301 12 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0290 13 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0319 14 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0105 15 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0750 16 C14 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1058 17 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0642 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 12 1 10 7 8 1 11 10 16 1 12 11 12 ar 13 11 15 ar 14 11 16 1 15 12 13 ar 16 13 17 1 17 13 14 ar 18 14 15 ar @MOLECULE FDBF00008_H_44 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6300 3.2990 -0.1130 C.3 1 UNK 0.0067 2 O -3.1840 3.9130 1.6930 O.3 1 UNK -0.2234 3 C1 -3.6330 2.7880 0.9350 C.3 1 UNK 0.1498 4 C2 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0570 5 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3248 6 C3 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0760 7 C4 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0202 8 C5 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0202 9 C6 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0760 10 C7 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1087 11 H -5.0380 2.5490 -0.8060 H 1 UNK 0.0338 @BOND 1 1 11 1 2 1 3 1 3 2 3 1 4 3 4 1 5 4 10 1 6 5 6 ar 7 5 9 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00008_H_45 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6300 3.2990 -0.1130 C.3 1 UNK 0.0356 2 O -3.1840 3.9130 1.6930 O.3 1 UNK -0.2231 3 C1 -3.6330 2.7880 0.9350 C.3 1 UNK 0.1540 4 C2 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0573 5 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3329 6 C3 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0144 7 C4 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0101 8 C5 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0195 9 C6 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0754 10 C7 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1081 11 H 1.0600 2.5260 0.5160 H 1 UNK 0.0816 @BOND 1 1 3 1 2 2 3 1 3 3 4 1 4 4 10 1 5 5 6 ar 6 5 9 ar 7 5 10 1 8 6 7 ar 9 6 11 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00008_H_46 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6300 3.2990 -0.1130 C.3 1 UNK 0.0356 2 O -3.1840 3.9130 1.6930 O.3 1 UNK -0.2231 3 C1 -3.6330 2.7880 0.9350 C.3 1 UNK 0.1540 4 C2 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0573 5 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3253 6 C3 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0675 7 C4 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0263 8 C5 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0118 9 C6 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0753 10 C7 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1087 11 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0645 @BOND 1 1 3 1 2 2 3 1 3 3 4 1 4 4 10 1 5 5 6 ar 6 5 9 ar 7 5 10 1 8 6 7 ar 9 7 11 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00008_H_47 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6360 0.3060 0.0770 C.ar 1 UNK 0.0634 2 C1 -6.1540 0.6390 1.3200 C.ar 1 UNK 0.0175 3 C2 -7.4280 1.2020 1.4030 C.ar 1 UNK 0.0015 4 C3 -8.1690 1.4260 0.2430 C.ar 1 UNK 0.0001 5 C4 -7.6360 1.0880 -1.0010 C.ar 1 UNK 0.0015 6 C5 -6.3630 0.5250 -1.0850 C.ar 1 UNK 0.0175 7 N -4.3580 -0.2550 -0.0070 N.ar 1 UNK -0.3141 8 C6 -3.1910 0.4510 -0.1440 C.ar 1 UNK 0.0337 9 C7 -2.2140 -0.4680 -0.1840 C.ar 1 UNK -0.0319 10 C8 -2.7170 -1.7490 -0.0770 C.ar 1 UNK 0.0058 11 C9 -4.0810 -1.5970 0.0340 C.ar 1 UNK 0.0408 12 C10 -5.1320 -2.6280 0.1760 C.3 1 UNK 0.0503 13 C11 -3.1670 1.9310 -0.2190 C.3 1 UNK 0.0497 14 H -1.1480 -0.2150 -0.2890 H 1 UNK 0.0642 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 11 ar 10 8 13 1 11 8 9 ar 12 9 14 1 13 9 10 ar 14 10 11 ar 15 11 12 1 @MOLECULE FDBF00008_H_48 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7860 -0.1300 -0.3250 C.2 1 UNK 0.0011 2 C1 0.2220 -1.0270 -0.4070 C.2 1 UNK 0.0000 3 N -4.3580 -0.2550 -0.0070 N.ar 1 UNK -0.3597 4 C2 -3.1910 0.4510 -0.1440 C.ar 1 UNK 0.0337 5 C3 -2.2140 -0.4680 -0.1840 C.ar 1 UNK 0.0125 6 C4 -2.7170 -1.7490 -0.0770 C.ar 1 UNK 0.0136 7 C5 -4.0810 -1.5970 0.0340 C.ar 1 UNK 0.0338 8 C6 -5.1320 -2.6280 0.1760 C.3 1 UNK 0.0498 9 C7 -3.1670 1.9310 -0.2190 C.3 1 UNK 0.0498 10 H -5.3630 0.1870 0.0590 H 1 UNK 0.1653 @BOND 1 1 2 2 2 1 5 1 3 3 4 ar 4 3 7 ar 5 3 10 1 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 1 @MOLECULE FDBF00008_H_49 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7860 -0.1300 -0.3250 C.2 1 UNK -0.0078 2 C1 0.2220 -1.0270 -0.4070 C.2 1 UNK -0.0528 3 C2 -5.6360 0.3060 0.0770 C.ar 1 UNK 0.0634 4 C3 -6.1540 0.6390 1.3200 C.ar 1 UNK 0.0175 5 C4 -7.4280 1.2020 1.4030 C.ar 1 UNK 0.0015 6 C5 -8.1690 1.4260 0.2430 C.ar 1 UNK 0.0001 7 C6 -7.6360 1.0880 -1.0010 C.ar 1 UNK 0.0015 8 C7 -6.3630 0.5250 -1.0850 C.ar 1 UNK 0.0175 9 N -4.3580 -0.2550 -0.0070 N.ar 1 UNK -0.3135 10 C8 -3.1910 0.4510 -0.1440 C.ar 1 UNK 0.0414 11 C9 -2.2140 -0.4680 -0.1840 C.ar 1 UNK 0.0125 12 C10 -2.7170 -1.7490 -0.0770 C.ar 1 UNK 0.0142 13 C11 -4.0810 -1.5970 0.0340 C.ar 1 UNK 0.0414 14 C12 -5.1320 -2.6280 0.1760 C.3 1 UNK 0.0504 15 C13 -3.1670 1.9310 -0.2190 C.3 1 UNK 0.0504 16 H 1.2860 -0.7740 -0.5270 H 1 UNK 0.0624 @BOND 1 1 2 2 2 1 11 1 3 2 16 1 4 3 8 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 ar 12 9 13 ar 13 10 15 1 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 1 @MOLECULE FDBF00008_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6800 0.8460 0.0770 N.ar 1 UNK -0.3261 2 C -2.5620 0.0600 0.7710 C.ar 1 UNK 0.0486 3 C1 -1.8350 -0.7330 1.6310 C.ar 1 UNK 0.0149 4 C2 -0.4680 -0.4130 1.4480 C.ar 1 UNK 0.0209 5 C3 -0.4390 0.5460 0.4980 C.ar 1 UNK 0.0910 6 C4 -2.0420 1.8200 -0.9310 C.3 1 UNK 0.1302 7 O 0.7490 2.3780 -0.4370 O.2 1 UNK -0.2941 8 C5 0.7730 1.2020 -0.0350 C.2 1 UNK 0.1671 9 C6 -4.0220 0.1300 0.5550 C.3 1 UNK 0.1576 10 O1 -5.7770 -0.8670 -0.7380 O.co2 1 UNK -0.2452 11 C7 -4.4360 -0.8460 -0.5280 C.2 1 UNK 0.3707 12 O2 -3.6460 -1.5170 -1.1790 O.co2 1 UNK -0.2452 13 H 1.7350 0.6710 -0.0790 H 1 UNK 0.1097 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 8 1 9 7 8 2 10 8 13 1 11 9 11 1 12 10 11 ar 13 11 12 ar @MOLECULE FDBF00008_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6800 0.8460 0.0770 N.ar 1 UNK -0.3296 2 C -2.5620 0.0600 0.7710 C.ar 1 UNK 0.0145 3 C1 -1.8350 -0.7330 1.6310 C.ar 1 UNK 0.0102 4 C2 -0.4680 -0.4130 1.4480 C.ar 1 UNK 0.0213 5 C3 -0.4390 0.5460 0.4980 C.ar 1 UNK 0.0989 6 C4 -2.0420 1.8200 -0.9310 C.3 1 UNK 0.1299 7 O 0.7490 2.3780 -0.4370 O.2 1 UNK -0.2850 8 C5 0.7730 1.2020 -0.0350 C.2 1 UNK 0.2112 9 C6 2.0450 0.5000 -0.0920 C.ar 1 UNK 0.0404 10 C7 2.0710 -0.8850 -0.2570 C.ar 1 UNK 0.0029 11 C8 3.2920 -1.5580 -0.3100 C.ar 1 UNK -0.0042 12 C9 4.4860 -0.8470 -0.1990 C.ar 1 UNK -0.0218 13 C10 4.4600 0.5380 -0.0350 C.ar 1 UNK -0.0042 14 C11 3.2400 1.2120 0.0190 C.ar 1 UNK 0.0029 15 C12 5.7910 -1.5660 -0.2580 C.3 1 UNK 0.0310 16 H -3.6490 0.1120 0.6100 H 1 UNK 0.0816 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 16 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 8 1 9 7 8 2 10 8 9 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 15 1 16 12 13 ar 17 13 14 ar @MOLECULE FDBF00008_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2629 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2300 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2422 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.1035 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0754 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0268 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0991 9 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 9 1 5 4 5 ar 6 4 8 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00008_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2851 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2520 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0412 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0679 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0261 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0983 9 H 1.0600 2.5260 0.5160 H 1 UNK 0.0837 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 5 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00008_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2520 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.1027 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0766 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0168 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0369 9 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0836 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 1 @MOLECULE FDBF00008_H_9 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2851 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2428 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.1029 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0695 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0199 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0907 9 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0648 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 7 ar 8 7 9 1 9 7 8 ar @MOLECULE FDBF00009_H_10 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 2 C1 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 3 C2 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 4 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3338 5 C3 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0364 6 C4 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0142 7 C5 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0198 8 C6 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0754 9 C7 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0802 10 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 5 ar 5 4 8 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF00009_H_11 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4230 2.0670 0.3230 C.3 1 UNK -0.0018 2 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3253 3 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0759 4 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0202 5 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0202 6 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0759 7 C5 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1016 8 H -3.2900 2.5830 0.7610 H 1 UNK 0.0332 @BOND 1 1 8 1 2 1 7 1 3 2 3 ar 4 2 6 ar 5 2 7 1 6 3 4 ar 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00009_H_12 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 2 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3330 3 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0144 4 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0101 5 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0195 6 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0754 7 C5 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1055 8 H 1.0600 2.5260 0.5160 H 1 UNK 0.0816 @BOND 1 1 7 1 2 2 3 ar 3 2 6 ar 4 2 7 1 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00009_H_13 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 2 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3254 3 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0675 4 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0263 5 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0118 6 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0753 7 C5 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1062 8 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0645 @BOND 1 1 7 1 2 2 3 ar 3 2 6 ar 4 2 7 1 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00009_H_14 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2629 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2300 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3228 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0806 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0735 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0247 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0762 9 C5 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1305 10 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 10 1 5 4 5 ar 6 4 8 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00009_H_15 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2850 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3308 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0189 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0659 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0241 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0756 9 C5 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1299 10 H 1.0600 2.5260 0.5160 H 1 UNK 0.0817 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 4 5 ar 5 4 8 ar 6 4 9 1 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00009_H_16 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2856 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3309 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0801 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0746 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0147 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0146 9 C5 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1299 10 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0816 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 4 5 ar 5 4 8 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 10 1 @MOLECULE FDBF00009_H_17 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2851 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3233 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0800 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0675 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0218 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0677 9 C5 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1305 10 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0647 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 4 5 ar 5 4 8 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar @MOLECULE FDBF00009_H_18 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3291 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0803 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0753 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0248 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0758 9 C5 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0806 10 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 4 5 ar 5 4 8 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF00009_H_19 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0015 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3310 8 C6 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0145 9 C7 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0101 10 C8 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0180 11 C9 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0754 12 C10 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1299 13 H 1.0600 2.5260 0.5160 H 1 UNK 0.0816 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 11 ar 10 7 12 1 11 8 9 ar 12 8 13 1 13 9 10 ar 14 10 11 ar @MOLECULE FDBF00009_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6800 0.8460 0.0770 N.ar 1 UNK -0.3310 2 C -2.5620 0.0600 0.7710 C.ar 1 UNK 0.0145 3 C1 -1.8350 -0.7330 1.6310 C.ar 1 UNK 0.0101 4 C2 -0.4680 -0.4130 1.4480 C.ar 1 UNK 0.0195 5 C3 -0.4390 0.5460 0.4980 C.ar 1 UNK 0.0755 6 C4 -2.0420 1.8200 -0.9310 C.3 1 UNK 0.1299 7 H -3.6490 0.1120 0.6100 H 1 UNK 0.0816 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 7 1 5 2 3 ar 6 3 4 ar 7 4 5 ar @MOLECULE FDBF00009_H_20 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0008 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3310 8 C6 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0755 9 C7 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0195 10 C8 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0093 11 C9 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0144 12 C10 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1299 13 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0816 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 11 ar 10 7 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 13 1 @MOLECULE FDBF00009_H_21 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0009 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3234 8 C6 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0675 9 C7 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0263 10 C8 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0109 11 C9 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0753 12 C10 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1305 13 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0645 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 11 ar 10 7 12 1 11 8 9 ar 12 9 13 1 13 9 10 ar 14 10 11 ar @MOLECULE FDBF00009_H_22 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0015 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3293 8 C6 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0757 9 C7 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0201 10 C8 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0187 11 C9 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0756 12 C10 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0806 13 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 11 ar 10 7 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF00009_H_23 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3509 2 C 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0725 3 C1 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0200 4 C2 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0200 5 C3 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0725 6 H -1.1410 1.3740 1.2150 H 1 UNK 0.1660 @BOND 1 1 2 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00009_H_24 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2522 2 C 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0367 3 C1 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0122 4 C2 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0215 5 C3 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0981 6 H 1.0600 2.5260 0.5160 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00009_H_25 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2430 2 C 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0906 3 C1 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0243 4 C2 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0138 5 C3 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0983 6 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0646 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 6 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00009_H_26 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.3580 -0.2550 -0.0070 N.ar 1 UNK -0.3597 2 C -3.1910 0.4510 -0.1440 C.ar 1 UNK 0.0338 3 C1 -2.2140 -0.4680 -0.1840 C.ar 1 UNK 0.0136 4 C2 -2.7170 -1.7490 -0.0770 C.ar 1 UNK 0.0136 5 C3 -4.0810 -1.5970 0.0340 C.ar 1 UNK 0.0338 6 C4 -5.1320 -2.6280 0.1760 C.3 1 UNK 0.0498 7 C5 -3.1670 1.9310 -0.2190 C.3 1 UNK 0.0498 8 H -5.3630 0.1870 0.0590 H 1 UNK 0.1653 @BOND 1 1 2 ar 2 1 5 ar 3 1 8 1 4 2 7 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 1 @MOLECULE FDBF00009_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3234 2 C 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0675 3 C1 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0263 4 C2 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0118 5 C3 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0754 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1305 7 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0645 @BOND 1 1 2 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar @MOLECULE FDBF00009_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3293 2 C 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0757 3 C1 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0202 4 C2 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0202 5 C3 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0757 6 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0806 7 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 2 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF00009_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 2.8990 0.5580 C.3 1 UNK 0.0381 2 C1 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 3 C2 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 4 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3553 5 C3 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0333 6 C4 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0140 7 C5 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0196 8 C6 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0722 9 H -1.1410 1.3740 1.2150 H 1 UNK 0.1657 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 5 ar 5 4 8 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00009_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3508 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0771 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0751 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0245 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0726 9 H -1.1410 1.3740 1.2150 H 1 UNK 0.1660 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 4 5 ar 5 4 8 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00009_H_6 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0015 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3509 8 C6 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0725 9 C7 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0199 10 C8 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0185 11 C9 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0724 12 H -1.1410 1.3740 1.2150 H 1 UNK 0.1660 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 11 ar 10 7 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF00009_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 2 C1 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 3 C2 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 4 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3354 5 C3 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0362 6 C4 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0135 7 C5 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0097 8 C6 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0141 9 C7 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1295 10 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0815 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 5 ar 5 4 8 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 10 1 @MOLECULE FDBF00009_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 2.8990 0.5580 C.3 1 UNK 0.0377 2 C1 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 3 C2 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 4 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3281 5 C3 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0290 6 C4 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0319 7 C5 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0114 8 C6 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0751 9 C7 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1301 10 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0642 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 5 ar 5 4 8 ar 6 4 9 1 7 5 6 ar 8 6 10 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00009_H_9 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 2 C1 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 3 C2 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 4 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3280 5 C3 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0362 6 C4 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0059 7 C5 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0267 8 C6 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0672 9 C7 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1301 10 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0645 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 5 ar 5 4 8 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar @MOLECULE FDBF00011_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6380 10.5050 1.0110 N.ar 1 UNK -0.2309 2 C 3.3380 9.4510 0.5590 C.ar 1 UNK 0.0576 3 C1 4.5170 9.9170 -0.0190 C.ar 1 UNK 0.1112 4 N1 4.4390 11.2560 0.1150 N.ar 1 UNK -0.2216 5 C2 3.3060 11.6400 0.7360 C.ar 1 UNK 0.1984 6 H 3.0060 8.4060 0.6430 H 1 UNK 0.0853 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00011_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8130 2.0230 -0.8990 N.ar 1 UNK -0.3337 2 C -0.3030 2.6040 -0.4000 C.ar 1 UNK 0.0945 3 C1 0.1010 3.8750 -0.0670 C.ar 1 UNK 0.1190 4 N1 1.4290 4.0640 -0.3560 N.ar 1 UNK -0.2225 5 C2 1.8290 2.9170 -0.8600 C.ar 1 UNK 0.1751 6 H 0.8830 0.9920 -1.2760 H 1 UNK 0.1675 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00011_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0590 -1.1530 -0.0770 N.ar 1 UNK -0.2309 2 C -1.3570 -0.8840 0.1340 C.ar 1 UNK 0.0576 3 C1 -1.7080 -1.7670 1.1270 C.ar 1 UNK 0.1112 4 N1 -0.6400 -2.5450 1.5000 N.ar 1 UNK -0.2216 5 C2 0.3510 -2.1390 0.7380 C.ar 1 UNK 0.1984 6 H -1.9740 -0.1320 -0.3790 H 1 UNK 0.0853 @BOND 1 1 2 ar 2 1 5 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00011_H_4 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.9750 -0.8930 0.2680 N.ar 1 UNK -0.2316 2 C -5.1260 -0.1450 -0.1370 C.ar 1 UNK 0.1205 3 C1 -4.4810 1.1680 -0.5990 C.ar 1 UNK 0.1205 4 N1 -3.0030 1.0400 -0.4170 N.ar 1 UNK -0.2316 5 C2 -2.8390 -0.1630 0.0780 C.ar 1 UNK 0.1175 6 H -1.8860 -0.6380 0.3530 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 @MOLECULE FDBF00011_H_5 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.2316 2 C 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.1205 3 C1 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.1205 4 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2316 5 C2 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1175 6 H 4.7300 2.1160 1.4210 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 @MOLECULE FDBF00011_H_6 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8960 -5.3150 -0.9030 C.ar 1 UNK 0.1112 2 C1 -2.5730 -4.9340 -1.1170 C.ar 1 UNK 0.0576 3 N -1.8870 -5.9930 -1.5800 N.ar 1 UNK -0.2309 4 C2 -2.7110 -7.0520 -1.6900 C.ar 1 UNK 0.1984 5 N1 -3.9150 -6.6080 -1.2780 N.ar 1 UNK -0.2216 6 H -2.1390 -3.9370 -0.9500 H 1 UNK 0.0853 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00013_H_10 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.8400 2.1810 -0.4330 N.ar 1 UNK -0.2437 2 C -2.8050 0.8800 0.0180 C.ar 1 UNK 0.0843 3 C1 -1.6070 0.3210 -0.4320 C.ar 1 UNK 0.0529 4 C2 -1.3190 -1.0190 -0.1050 C.ar 1 UNK 0.1351 5 C3 -2.2390 -1.7480 0.6580 C.ar 1 UNK 0.0367 6 C4 -3.4270 -1.1640 1.0930 C.ar 1 UNK 0.0046 7 C5 -3.7340 0.1630 0.7810 C.ar 1 UNK 0.0193 8 C6 -0.9250 1.3310 -1.1670 C.ar 1 UNK 0.0251 9 C7 -1.7080 2.4620 -1.1500 C.ar 1 UNK 0.0990 10 O -0.1600 -1.6210 -0.5170 O.3 1 UNK -0.5055 11 H 0.5100 -1.9960 0.2710 H 1 UNK 0.2922 @BOND 1 1 9 ar 2 1 2 ar 3 2 3 ar 4 2 7 ar 5 3 8 ar 6 3 4 ar 7 4 10 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF00013_H_11 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7060 -2.1070 0.5020 C.3 1 UNK 0.1805 2 N -2.8400 2.1810 -0.4330 N.ar 1 UNK -0.2437 3 C1 -2.8050 0.8800 0.0180 C.ar 1 UNK 0.0843 4 C2 -1.6070 0.3210 -0.4320 C.ar 1 UNK 0.0531 5 C3 -1.3190 -1.0190 -0.1050 C.ar 1 UNK 0.1395 6 C4 -2.2390 -1.7480 0.6580 C.ar 1 UNK 0.0370 7 C5 -3.4270 -1.1640 1.0930 C.ar 1 UNK 0.0047 8 C6 -3.7340 0.1630 0.7810 C.ar 1 UNK 0.0193 9 C7 -0.9250 1.3310 -1.1670 C.ar 1 UNK 0.0251 10 C8 -1.7080 2.4620 -1.1500 C.ar 1 UNK 0.0990 11 O -0.1600 -1.6210 -0.5170 O.3 1 UNK -0.4799 12 H 1.7430 -2.0690 0.1340 H 1 UNK 0.0811 @BOND 1 1 11 1 2 1 12 1 3 2 10 ar 4 2 3 ar 5 3 4 ar 6 3 8 ar 7 4 9 ar 8 4 5 ar 9 5 11 1 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 9 10 ar @MOLECULE FDBF00013_H_12 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7060 -2.1070 0.5020 C.3 1 UNK 0.2337 2 N -2.8400 2.1810 -0.4330 N.ar 1 UNK -0.2437 3 C1 -2.8050 0.8800 0.0180 C.ar 1 UNK 0.0843 4 C2 -1.6070 0.3210 -0.4320 C.ar 1 UNK 0.0531 5 C3 -1.3190 -1.0190 -0.1050 C.ar 1 UNK 0.1401 6 C4 -2.2390 -1.7480 0.6580 C.ar 1 UNK 0.0370 7 C5 -3.4270 -1.1640 1.0930 C.ar 1 UNK 0.0047 8 C6 -3.7340 0.1630 0.7810 C.ar 1 UNK 0.0193 9 C7 -0.9250 1.3310 -1.1670 C.ar 1 UNK 0.0251 10 C8 -1.7080 2.4620 -1.1500 C.ar 1 UNK 0.0990 11 O 2.2570 -2.9040 -1.1530 O.3 1 UNK -0.2237 12 C9 2.1450 -2.0540 -0.0080 C.3 1 UNK 0.1742 13 O1 -0.1600 -1.6210 -0.5170 O.3 1 UNK -0.4730 14 H 2.4660 -1.0430 -0.2990 H 1 UNK 0.0700 @BOND 1 1 13 1 2 1 12 1 3 2 10 ar 4 2 3 ar 5 3 4 ar 6 3 8 ar 7 4 9 ar 8 4 5 ar 9 5 13 1 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 9 10 ar 14 11 12 1 15 12 14 1 @MOLECULE FDBF00013_H_13 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7060 -2.1070 0.5020 C.3 1 UNK 0.2376 2 C1 2.5920 -0.6470 -0.4130 C.3 1 UNK 0.0106 3 N -2.8400 2.1810 -0.4330 N.ar 1 UNK -0.2437 4 C2 -2.8050 0.8800 0.0180 C.ar 1 UNK 0.0843 5 C3 -1.6070 0.3210 -0.4320 C.ar 1 UNK 0.0531 6 C4 -1.3190 -1.0190 -0.1050 C.ar 1 UNK 0.1401 7 C5 -2.2390 -1.7480 0.6580 C.ar 1 UNK 0.0370 8 C6 -3.4270 -1.1640 1.0930 C.ar 1 UNK 0.0047 9 C7 -3.7340 0.1630 0.7810 C.ar 1 UNK 0.0193 10 C8 -0.9250 1.3310 -1.1670 C.ar 1 UNK 0.0251 11 C9 -1.7080 2.4620 -1.1500 C.ar 1 UNK 0.0990 12 O 2.2570 -2.9040 -1.1530 O.3 1 UNK -0.2195 13 C10 2.1450 -2.0540 -0.0080 C.3 1 UNK 0.1912 14 O1 -0.1600 -1.6210 -0.5170 O.3 1 UNK -0.4727 15 H 2.5760 0.0520 0.4360 H 1 UNK 0.0339 @BOND 1 1 14 1 2 1 13 1 3 2 13 1 4 2 15 1 5 3 11 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 10 ar 10 5 6 ar 11 6 14 1 12 6 7 ar 13 7 8 ar 14 8 9 ar 15 10 11 ar 16 12 13 1 @MOLECULE FDBF00013_H_14 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.8400 2.1810 -0.4330 N.ar 1 UNK -0.2439 2 C -2.8050 0.8800 0.0180 C.ar 1 UNK 0.0808 3 C1 -1.6070 0.3210 -0.4320 C.ar 1 UNK 0.0115 4 C2 -1.3190 -1.0190 -0.1050 C.ar 1 UNK -0.0436 5 C3 -2.2390 -1.7480 0.6580 C.ar 1 UNK -0.0082 6 C4 -3.4270 -1.1640 1.0930 C.ar 1 UNK 0.0009 7 C5 -3.7340 0.1630 0.7810 C.ar 1 UNK 0.0191 8 C6 -0.9250 1.3310 -1.1670 C.ar 1 UNK 0.0215 9 C7 -1.7080 2.4620 -1.1500 C.ar 1 UNK 0.0989 10 H -0.3890 -1.5020 -0.4360 H 1 UNK 0.0631 @BOND 1 1 9 ar 2 1 2 ar 3 2 3 ar 4 2 7 ar 5 3 8 ar 6 3 4 ar 7 4 10 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 9 ar @MOLECULE FDBF00013_H_15 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0700 -2.3710 -0.3710 N.ar 1 UNK -0.2445 2 C -2.0850 -0.9970 -0.2840 C.ar 1 UNK 0.0809 3 C1 -0.8590 -0.6080 0.2610 C.ar 1 UNK 0.0144 4 C2 -0.1100 -1.7940 0.4950 C.ar 1 UNK -0.0243 5 C3 -0.8810 -2.8620 0.0970 C.ar 1 UNK 0.0905 6 C4 -0.6110 0.7650 0.4590 C.ar 1 UNK 0.0378 7 C5 -1.5960 1.6950 0.1070 C.ar 1 UNK 0.1388 8 C6 -2.8100 1.2770 -0.4350 C.ar 1 UNK 0.0384 9 C7 -3.0790 -0.0790 -0.6410 C.ar 1 UNK 0.0222 10 O -1.3640 3.0250 0.2970 O.3 1 UNK -0.4714 11 C8 -0.1020 3.3880 0.8540 C.3 1 UNK 0.2525 12 H 0.9030 -1.8570 0.9190 H 1 UNK 0.0646 @BOND 1 1 2 ar 2 1 5 ar 3 2 9 ar 4 2 3 ar 5 3 6 ar 6 3 4 ar 7 4 5 ar 8 4 12 1 9 6 7 ar 10 7 8 ar 11 7 10 1 12 8 9 ar 13 10 11 1 @MOLECULE FDBF00013_H_16 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0700 -2.3710 -0.3710 N.ar 1 UNK -0.2442 2 C -2.0850 -0.9970 -0.2840 C.ar 1 UNK 0.0812 3 C1 -0.8590 -0.6080 0.2610 C.ar 1 UNK 0.0179 4 C2 -0.1100 -1.7940 0.4950 C.ar 1 UNK -0.0058 5 C3 -0.8810 -2.8620 0.0970 C.ar 1 UNK 0.0943 6 C4 -0.6110 0.7650 0.4590 C.ar 1 UNK 0.0381 7 C5 -1.5960 1.6950 0.1070 C.ar 1 UNK 0.1388 8 C6 -2.8100 1.2770 -0.4350 C.ar 1 UNK 0.0384 9 C7 -3.0790 -0.0790 -0.6410 C.ar 1 UNK 0.0222 10 C8 1.2500 -1.8780 1.0630 C.3 1 UNK 0.0018 11 O -1.3640 3.0250 0.2970 O.3 1 UNK -0.4714 12 C9 -0.1020 3.3880 0.8540 C.3 1 UNK 0.2525 13 H 2.0540 -1.8400 0.3140 H 1 UNK 0.0362 @BOND 1 1 2 ar 2 1 5 ar 3 2 9 ar 4 2 3 ar 5 3 6 ar 6 3 4 ar 7 4 5 ar 8 4 10 1 9 6 7 ar 10 7 8 ar 11 7 11 1 12 8 9 ar 13 10 13 1 14 11 12 1 @MOLECULE FDBF00013_H_17 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0700 -2.3710 -0.3710 N.ar 1 UNK -0.2442 2 C -2.0850 -0.9970 -0.2840 C.ar 1 UNK 0.0812 3 C1 -0.8590 -0.6080 0.2610 C.ar 1 UNK 0.0182 4 C2 -0.1100 -1.7940 0.4950 C.ar 1 UNK -0.0018 5 C3 -0.8810 -2.8620 0.0970 C.ar 1 UNK 0.0946 6 C4 -0.6110 0.7650 0.4590 C.ar 1 UNK 0.0381 7 C5 -1.5960 1.6950 0.1070 C.ar 1 UNK 0.1388 8 C6 -2.8100 1.2770 -0.4350 C.ar 1 UNK 0.0384 9 C7 -3.0790 -0.0790 -0.6410 C.ar 1 UNK 0.0222 10 C8 1.2500 -1.8780 1.0630 C.3 1 UNK 0.0235 11 O -1.3640 3.0250 0.2970 O.3 1 UNK -0.4714 12 C9 -0.1020 3.3880 0.8540 C.3 1 UNK 0.2525 13 C10 2.3740 -1.8250 0.0150 C.3 1 UNK -0.0216 14 H 2.3510 -0.8960 -0.5740 H 1 UNK 0.0316 @BOND 1 1 2 ar 2 1 5 ar 3 2 9 ar 4 2 3 ar 5 3 6 ar 6 3 4 ar 7 4 5 ar 8 4 10 1 9 6 7 ar 10 7 8 ar 11 7 11 1 12 8 9 ar 13 10 13 1 14 11 12 1 15 13 14 1 @MOLECULE FDBF00013_H_18 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0167 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK 0.0034 3 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.2229 4 C2 -1.1860 3.3090 0.0460 C.3 1 UNK 0.1528 5 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.2454 6 C3 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0811 7 C4 1.3120 -0.8180 0.1150 C.ar 1 UNK 0.0206 8 C5 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0191 9 C6 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0813 10 C7 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0191 11 C8 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 12 C9 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 13 C10 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0015 14 H -2.1630 3.0740 -0.4010 H 1 UNK 0.0710 @BOND 1 1 2 2 2 1 6 1 3 2 4 1 4 3 4 1 5 4 14 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00013_H_19 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0165 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK 0.0106 3 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.2152 4 C2 -1.1860 3.3090 0.0460 C.3 1 UNK 0.2084 5 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.2460 6 C3 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0733 7 C4 1.3120 -0.8180 0.1150 C.ar 1 UNK -0.0259 8 C5 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0113 9 C6 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0807 10 C7 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0191 11 C8 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 12 C9 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 13 C10 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0009 14 H 0.3520 -1.3520 0.1500 H 1 UNK 0.0646 @BOND 1 1 2 2 2 1 6 1 3 2 4 1 4 3 4 1 5 5 9 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 14 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00013_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6470 2.0040 0.5480 N.ar 1 UNK -0.2445 2 C -1.9820 0.7080 0.2290 C.ar 1 UNK 0.0807 3 C1 -0.8670 0.1350 -0.3860 C.ar 1 UNK 0.0114 4 C2 0.1470 1.1320 -0.4240 C.ar 1 UNK -0.0244 5 C3 -0.3620 2.2700 0.1580 C.ar 1 UNK 0.0905 6 C4 -0.9430 -1.2040 -0.8170 C.ar 1 UNK 0.0009 7 C5 -2.1300 -1.9190 -0.6180 C.ar 1 UNK 0.0001 8 C6 -3.2270 -1.3220 -0.0010 C.ar 1 UNK 0.0015 9 C7 -3.1750 0.0050 0.4350 C.ar 1 UNK 0.0191 10 H 1.1600 1.0220 -0.8400 H 1 UNK 0.0646 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 ar 5 3 6 ar 6 3 4 ar 7 4 10 1 8 4 5 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00013_H_20 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0170 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK 0.0073 3 C2 -2.5520 2.9800 -0.5790 C.3 1 UNK 0.0113 4 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.2187 5 C3 -1.1860 3.3090 0.0460 C.3 1 UNK 0.1699 6 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.2454 7 C4 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0811 8 C5 1.3120 -0.8180 0.1150 C.ar 1 UNK 0.0206 9 C6 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0191 10 C7 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0813 11 C8 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0191 12 C9 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 13 C10 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 14 C11 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0015 15 H -2.9610 2.0120 -0.2520 H 1 UNK 0.0342 @BOND 1 1 2 2 2 1 7 1 3 2 5 1 4 3 15 1 5 3 5 1 6 4 5 1 7 6 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00013_H_21 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0164 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK 0.0076 3 C2 -2.5520 2.9800 -0.5790 C.3 1 UNK 0.0404 4 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.2183 5 C3 -1.1860 3.3090 0.0460 C.3 1 UNK 0.1742 6 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.2460 7 C4 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0733 8 C5 1.3120 -0.8180 0.1150 C.ar 1 UNK -0.0259 9 C6 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0113 10 C7 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0807 11 C8 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0191 12 C9 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 13 C10 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 14 C11 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0009 15 H 0.3520 -1.3520 0.1500 H 1 UNK 0.0646 @BOND 1 1 2 2 2 1 7 1 3 2 5 1 4 3 5 1 5 4 5 1 6 6 10 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 15 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00013_H_22 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6750 1.7830 0.9510 N.ar 1 UNK -0.2582 2 C 0.9280 0.4910 0.6220 C.ar 1 UNK 0.0325 3 C1 -0.1860 -0.0760 0.0940 C.ar 1 UNK -0.0065 4 C2 -1.1880 0.9250 0.0980 C.ar 1 UNK 0.0671 5 C3 -0.6280 2.0650 0.6330 C.ar 1 UNK 0.0628 6 C4 -1.1960 3.4050 0.8790 C.3 1 UNK 0.0522 7 C5 -0.3370 -1.4640 -0.3920 C.3 1 UNK 0.0321 8 O -3.1680 1.7850 -0.8480 O.2 1 UNK -0.2666 9 C6 -2.5450 0.8200 -0.3590 C.2 1 UNK 0.2850 10 N1 -3.1480 -0.4450 -0.2620 N.am 1 UNK -0.0837 11 H 1.9430 0.1180 0.8210 H 1 UNK 0.0833 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 11 1 5 3 7 1 6 3 4 ar 7 4 9 1 8 4 5 ar 9 5 6 1 10 8 9 2 11 9 10 am @MOLECULE FDBF00013_H_23 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6750 1.7830 0.9510 N.ar 1 UNK -0.2483 2 C 0.9280 0.4910 0.6220 C.ar 1 UNK 0.0943 3 C1 -0.1860 -0.0760 0.0940 C.ar 1 UNK 0.0028 4 C2 -1.1880 0.9250 0.0980 C.ar 1 UNK 0.0659 5 C3 -0.6280 2.0650 0.6330 C.ar 1 UNK 0.0635 6 C4 -1.1960 3.4050 0.8790 C.3 1 UNK 0.0522 7 C5 -0.3370 -1.4640 -0.3920 C.3 1 UNK 0.0328 8 O -3.1680 1.7850 -0.8480 O.2 1 UNK -0.2686 9 C6 -2.5450 0.8200 -0.3590 C.2 1 UNK 0.2623 10 N1 -3.1480 -0.4450 -0.2620 N.am 1 UNK -0.2301 11 H -4.1740 -0.6520 -0.6000 H 1 UNK 0.1731 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 1 9 8 9 2 10 9 10 am 11 10 11 1 @MOLECULE FDBF00013_H_24 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6750 1.7830 0.9510 N.ar 1 UNK -0.2582 2 C 0.9280 0.4910 0.6220 C.ar 1 UNK 0.0325 3 C1 -0.1860 -0.0760 0.0940 C.ar 1 UNK -0.0066 4 C2 -1.1880 0.9250 0.0980 C.ar 1 UNK 0.0654 5 C3 -0.6280 2.0650 0.6330 C.ar 1 UNK 0.0627 6 C4 -1.1960 3.4050 0.8790 C.3 1 UNK 0.0522 7 C5 -0.3370 -1.4640 -0.3920 C.3 1 UNK 0.0321 8 O -3.1680 1.7850 -0.8480 O.2 1 UNK -0.2683 9 C6 -2.5450 0.8200 -0.3590 C.2 1 UNK 0.2657 10 N1 -3.1480 -0.4450 -0.2620 N.am 1 UNK -0.1997 11 C7 -4.4970 -0.7180 -0.7060 C.3 1 UNK 0.1388 12 H 1.9430 0.1180 0.8210 H 1 UNK 0.0833 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 12 1 5 3 7 1 6 3 4 ar 7 4 9 1 8 4 5 ar 9 5 6 1 10 8 9 2 11 9 10 am 12 10 11 1 @MOLECULE FDBF00013_H_25 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6750 1.7830 0.9510 N.ar 1 UNK -0.2483 2 C 0.9280 0.4910 0.6220 C.ar 1 UNK 0.0943 3 C1 -0.1860 -0.0760 0.0940 C.ar 1 UNK 0.0028 4 C2 -1.1880 0.9250 0.0980 C.ar 1 UNK 0.0661 5 C3 -0.6280 2.0650 0.6330 C.ar 1 UNK 0.0635 6 C4 -1.1960 3.4050 0.8790 C.3 1 UNK 0.0522 7 C5 -0.3370 -1.4640 -0.3920 C.3 1 UNK 0.0328 8 O -3.1680 1.7850 -0.8480 O.2 1 UNK -0.2683 9 C6 -2.5450 0.8200 -0.3590 C.2 1 UNK 0.2654 10 N1 -3.1480 -0.4450 -0.2620 N.am 1 UNK -0.2063 11 C7 -4.4970 -0.7180 -0.7060 C.3 1 UNK 0.0899 12 H -5.2240 -0.5510 0.1030 H 1 UNK 0.0558 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 1 9 8 9 2 10 9 10 am 11 10 11 1 12 11 12 1 @MOLECULE FDBF00013_H_26 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6750 1.7830 0.9510 N.ar 1 UNK -0.2582 2 C 0.9280 0.4910 0.6220 C.ar 1 UNK 0.0325 3 C1 -0.1860 -0.0760 0.0940 C.ar 1 UNK -0.0066 4 C2 -1.1880 0.9250 0.0980 C.ar 1 UNK 0.0654 5 C3 -0.6280 2.0650 0.6330 C.ar 1 UNK 0.0627 6 C4 -1.1960 3.4050 0.8790 C.3 1 UNK 0.0522 7 C5 -0.3370 -1.4640 -0.3920 C.3 1 UNK 0.0321 8 O -3.1680 1.7850 -0.8480 O.2 1 UNK -0.2683 9 C6 -2.5450 0.8200 -0.3590 C.2 1 UNK 0.2656 10 N1 -3.1480 -0.4450 -0.2620 N.am 1 UNK -0.2016 11 C7 -4.4970 -0.7180 -0.7060 C.3 1 UNK 0.1155 12 C8 -5.5030 -0.4870 0.4120 C.3 1 UNK 0.0253 13 H 1.9430 0.1180 0.8210 H 1 UNK 0.0833 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 13 1 5 3 7 1 6 3 4 ar 7 4 9 1 8 4 5 ar 9 5 6 1 10 8 9 2 11 9 10 am 12 10 11 1 13 11 12 1 @MOLECULE FDBF00013_H_27 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6750 1.7830 0.9510 N.ar 1 UNK -0.2483 2 C 0.9280 0.4910 0.6220 C.ar 1 UNK 0.0943 3 C1 -0.1860 -0.0760 0.0940 C.ar 1 UNK 0.0028 4 C2 -1.1880 0.9250 0.0980 C.ar 1 UNK 0.0661 5 C3 -0.6280 2.0650 0.6330 C.ar 1 UNK 0.0635 6 C4 -1.1960 3.4050 0.8790 C.3 1 UNK 0.0522 7 C5 -0.3370 -1.4640 -0.3920 C.3 1 UNK 0.0328 8 O -3.1680 1.7850 -0.8480 O.2 1 UNK -0.2683 9 C6 -2.5450 0.8200 -0.3590 C.2 1 UNK 0.2657 10 N1 -3.1480 -0.4450 -0.2620 N.am 1 UNK -0.2020 11 C7 -4.4970 -0.7180 -0.7060 C.3 1 UNK 0.1110 12 C8 -5.5030 -0.4870 0.4120 C.3 1 UNK -0.0029 13 H -6.5240 -0.6790 0.0530 H 1 UNK 0.0330 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 1 9 8 9 2 10 9 10 am 11 10 11 1 12 11 12 1 13 12 13 1 @MOLECULE FDBF00013_H_28 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6750 1.7830 0.9510 N.ar 1 UNK -0.2491 2 C 0.9280 0.4910 0.6220 C.ar 1 UNK 0.0936 3 C1 -0.1860 -0.0760 0.0940 C.ar 1 UNK -0.0094 4 C2 -1.1880 0.9250 0.0980 C.ar 1 UNK -0.0339 5 C3 -0.6280 2.0650 0.6330 C.ar 1 UNK 0.0514 6 C4 -1.1960 3.4050 0.8790 C.3 1 UNK 0.0514 7 C5 -0.3370 -1.4640 -0.3920 C.3 1 UNK 0.0321 8 H -2.2270 0.8450 -0.2520 H 1 UNK 0.0639 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 1 @MOLECULE FDBF00013_H_29 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6750 1.7830 0.9510 N.ar 1 UNK -0.2583 2 C 0.9280 0.4910 0.6220 C.ar 1 UNK 0.0323 3 C1 -0.1860 -0.0760 0.0940 C.ar 1 UNK -0.0110 4 C2 -1.1880 0.9250 0.0980 C.ar 1 UNK 0.0113 5 C3 -0.6280 2.0650 0.6330 C.ar 1 UNK 0.0583 6 C4 -1.1960 3.4050 0.8790 C.3 1 UNK 0.0521 7 C5 -0.3370 -1.4640 -0.3920 C.3 1 UNK 0.0320 8 H 1.9430 0.1180 0.8210 H 1 UNK 0.0833 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 8 1 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 1 @MOLECULE FDBF00013_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9410 -0.2380 0.9150 C.3 1 UNK 0.0018 2 N 3.6410 2.7050 -1.2260 N.ar 1 UNK -0.2442 3 C1 4.3750 1.6800 -0.6910 C.ar 1 UNK 0.0943 4 C2 3.5450 0.9720 0.1260 C.ar 1 UNK -0.0059 5 C3 2.2630 1.5610 0.1060 C.ar 1 UNK 0.0149 6 C4 2.3470 2.6570 -0.7570 C.ar 1 UNK 0.0810 7 C5 1.2570 3.4900 -1.0270 C.ar 1 UNK 0.0191 8 C6 0.0450 3.1950 -0.3960 C.ar 1 UNK 0.0015 9 C7 -0.0680 2.1080 0.4690 C.ar 1 UNK 0.0001 10 C8 1.0310 1.2830 0.7300 C.ar 1 UNK 0.0012 11 H 3.7910 -1.1730 0.3540 H 1 UNK 0.0362 @BOND 1 1 4 1 2 1 11 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00013_H_30 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5560 -2.7270 -0.5890 O.3 1 UNK -0.2866 2 C -2.2560 -1.4250 -0.3200 C.ar 1 UNK 0.1958 3 C1 -0.9800 -0.9350 -0.6210 C.ar 1 UNK 0.0430 4 C2 -0.6780 0.4130 -0.3410 C.ar 1 UNK 0.0146 5 C3 0.4780 1.2250 -0.5090 C.ar 1 UNK -0.0243 6 C4 0.1760 2.4850 -0.0460 C.ar 1 UNK 0.0905 7 N -1.1190 2.4710 0.3980 N.ar 1 UNK -0.2445 8 C5 -1.6660 1.2190 0.2290 C.ar 1 UNK 0.0810 9 C6 -2.9450 0.7420 0.5350 C.ar 1 UNK 0.0224 10 C7 -3.2220 -0.5980 0.2490 C.ar 1 UNK 0.0436 11 H 1.4440 0.9110 -0.9320 H 1 UNK 0.0646 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 5 ar 6 4 8 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00013_H_31 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.2280 -5.5690 0.1790 Cl 1 UNK -0.0822 2 C 3.2790 -3.8470 0.1290 C.ar 1 UNK 0.0578 3 C1 2.0850 -3.1270 0.0130 C.ar 1 UNK 0.0123 4 C2 2.1330 -1.7190 -0.0260 C.ar 1 UNK 0.0122 5 C3 1.1550 -0.6950 -0.1340 C.ar 1 UNK -0.0244 6 C4 1.8020 0.5150 -0.1200 C.ar 1 UNK 0.0905 7 N 3.1440 0.2700 -0.0070 N.ar 1 UNK -0.2445 8 C5 3.3750 -1.0860 0.0530 C.ar 1 UNK 0.0808 9 C6 4.5770 -1.7940 0.1700 C.ar 1 UNK 0.0199 10 C7 4.5050 -3.1890 0.2060 C.ar 1 UNK 0.0129 11 H 0.0670 -0.8390 -0.2160 H 1 UNK 0.0646 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 5 ar 6 4 8 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00013_H_32 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -6.5330 1.2300 0.0370 N.ar 1 UNK -0.2503 2 C -5.2720 1.6590 0.3530 C.ar 1 UNK 0.0516 3 C1 -4.4790 0.5480 0.5280 C.ar 1 UNK -0.0300 4 C2 -5.2890 -0.6010 0.3110 C.ar 1 UNK 0.0110 5 C3 -6.5730 -0.1460 0.0050 C.ar 1 UNK 0.0803 6 C4 -7.6370 -1.0130 -0.2690 C.ar 1 UNK 0.0191 7 C5 -7.3780 -2.3860 -0.2280 C.ar 1 UNK 0.0015 8 C6 -6.1070 -2.8690 0.0740 C.ar 1 UNK 0.0001 9 C7 -5.0520 -1.9900 0.3460 C.ar 1 UNK 0.0009 10 C8 -4.9600 3.0980 0.4510 C.3 1 UNK 0.0514 11 H -3.4100 0.5500 0.7890 H 1 UNK 0.0642 @BOND 1 1 5 ar 2 1 2 ar 3 2 10 1 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar @MOLECULE FDBF00013_H_33 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7860 -0.1300 -0.3250 C.2 1 UNK -0.0077 2 C1 0.2220 -1.0270 -0.4070 C.2 1 UNK -0.0528 3 N -4.3580 -0.2550 -0.0070 N.ar 1 UNK -0.2540 4 C2 -3.1910 0.4510 -0.1440 C.ar 1 UNK 0.0589 5 C3 -2.2140 -0.4680 -0.1840 C.ar 1 UNK 0.0141 6 C4 -2.7170 -1.7490 -0.0770 C.ar 1 UNK 0.0158 7 C5 -4.0810 -1.5970 0.0340 C.ar 1 UNK 0.0590 8 C6 -5.1320 -2.6280 0.1760 C.3 1 UNK 0.0521 9 C7 -3.1670 1.9310 -0.2190 C.3 1 UNK 0.0521 10 H 1.2860 -0.7740 -0.5270 H 1 UNK 0.0624 @BOND 1 1 2 2 2 1 5 1 3 2 10 1 4 3 4 ar 5 3 7 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 1 @MOLECULE FDBF00013_H_34 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.3580 -0.2550 -0.0070 N.ar 1 UNK -0.2546 2 C -3.1910 0.4510 -0.1440 C.ar 1 UNK 0.0513 3 C1 -2.2140 -0.4680 -0.1840 C.ar 1 UNK -0.0303 4 C2 -2.7170 -1.7490 -0.0770 C.ar 1 UNK 0.0075 5 C3 -4.0810 -1.5970 0.0340 C.ar 1 UNK 0.0584 6 C4 -5.1320 -2.6280 0.1760 C.3 1 UNK 0.0521 7 C5 -3.1670 1.9310 -0.2190 C.3 1 UNK 0.0514 8 H -1.1480 -0.2150 -0.2890 H 1 UNK 0.0642 @BOND 1 1 2 ar 2 1 5 ar 3 2 7 1 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 1 @MOLECULE FDBF00013_H_35 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5130 2.4120 0.7980 N.ar 1 UNK -0.2496 2 C -2.6100 2.4360 -0.2410 C.ar 1 UNK 0.0838 3 C1 -1.4880 1.7140 0.1730 C.ar 1 UNK 0.0525 4 C2 -0.4010 1.5830 -0.7140 C.ar 1 UNK 0.1351 5 C3 -0.4770 2.1760 -1.9800 C.ar 1 UNK 0.0367 6 C4 -1.6090 2.8910 -2.3650 C.ar 1 UNK 0.0046 7 C5 -2.7000 3.0350 -1.5020 C.ar 1 UNK 0.0193 8 C6 -1.7500 1.2570 1.4950 C.ar 1 UNK 0.0192 9 C7 -3.0020 1.7020 1.8510 C.ar 1 UNK 0.0595 10 C8 -3.7680 1.5230 3.0980 C.3 1 UNK 0.0521 11 O 0.7260 0.8870 -0.3650 O.3 1 UNK -0.5055 12 H 1.2770 0.3960 -1.1790 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 9 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 4 11 1 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 9 10 1 13 11 12 1 @MOLECULE FDBF00013_H_36 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4390 0.2510 -1.4190 C.3 1 UNK 0.1805 2 N -3.5130 2.4120 0.7980 N.ar 1 UNK -0.2496 3 C1 -2.6100 2.4360 -0.2410 C.ar 1 UNK 0.0838 4 C2 -1.4880 1.7140 0.1730 C.ar 1 UNK 0.0527 5 C3 -0.4010 1.5830 -0.7140 C.ar 1 UNK 0.1395 6 C4 -0.4770 2.1760 -1.9800 C.ar 1 UNK 0.0370 7 C5 -1.6090 2.8910 -2.3650 C.ar 1 UNK 0.0047 8 C6 -2.7000 3.0350 -1.5020 C.ar 1 UNK 0.0193 9 C7 -1.7500 1.2570 1.4950 C.ar 1 UNK 0.0192 10 C8 -3.0020 1.7020 1.8510 C.ar 1 UNK 0.0595 11 C9 -3.7680 1.5230 3.0980 C.3 1 UNK 0.0521 12 O 0.7260 0.8870 -0.3650 O.3 1 UNK -0.4799 13 H 1.9450 -0.6400 -1.0180 H 1 UNK 0.0811 @BOND 1 1 13 1 2 1 12 1 3 2 3 ar 4 2 10 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 5 12 1 11 6 7 ar 12 7 8 ar 13 9 10 ar 14 10 11 1 @MOLECULE FDBF00013_H_37 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5130 2.4120 0.7980 N.ar 1 UNK -0.2497 2 C -2.6100 2.4360 -0.2410 C.ar 1 UNK 0.0803 3 C1 -1.4880 1.7140 0.1730 C.ar 1 UNK 0.0111 4 C2 -0.4010 1.5830 -0.7140 C.ar 1 UNK -0.0436 5 C3 -0.4770 2.1760 -1.9800 C.ar 1 UNK -0.0082 6 C4 -1.6090 2.8910 -2.3650 C.ar 1 UNK 0.0009 7 C5 -2.7000 3.0350 -1.5020 C.ar 1 UNK 0.0190 8 C6 -1.7500 1.2570 1.4950 C.ar 1 UNK 0.0156 9 C7 -3.0020 1.7020 1.8510 C.ar 1 UNK 0.0594 10 C8 -3.7680 1.5230 3.0980 C.3 1 UNK 0.0521 11 H 0.5040 1.0240 -0.4330 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 9 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 4 11 1 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 9 10 1 @MOLECULE FDBF00013_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3770 1.8200 1.1280 C.3 1 UNK 0.0002 2 N 3.6410 2.7050 -1.2260 N.ar 1 UNK -0.2438 3 C1 4.3750 1.6800 -0.6910 C.ar 1 UNK 0.0989 4 C2 3.5450 0.9720 0.1260 C.ar 1 UNK 0.0221 5 C3 2.2630 1.5610 0.1060 C.ar 1 UNK 0.0189 6 C4 2.3470 2.6570 -0.7570 C.ar 1 UNK 0.0813 7 C5 1.2570 3.4900 -1.0270 C.ar 1 UNK 0.0188 8 C6 0.0450 3.1950 -0.3960 C.ar 1 UNK -0.0030 9 C7 -0.0680 2.1080 0.4690 C.ar 1 UNK -0.0263 10 C8 1.0310 1.2830 0.7300 C.ar 1 UNK -0.0030 11 H -2.0290 1.1450 0.5540 H 1 UNK 0.0361 @BOND 1 1 9 1 2 1 11 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00013_H_4 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3440 -2.9450 -0.7810 N.ar 1 UNK -0.2445 2 C 1.1460 -2.5460 -0.2320 C.ar 1 UNK 0.0807 3 C1 1.1610 -1.1510 -0.1800 C.ar 1 UNK 0.0111 4 C2 2.4090 -0.7270 -0.7170 C.ar 1 UNK -0.0244 5 C3 3.1140 -1.8520 -1.0780 C.ar 1 UNK 0.0905 6 C4 0.0400 -0.4790 0.3460 C.ar 1 UNK -0.0033 7 C5 -1.0520 -1.2270 0.8010 C.ar 1 UNK -0.0218 8 C6 -1.0400 -2.6190 0.7370 C.ar 1 UNK -0.0027 9 C7 0.0610 -3.3070 0.2190 C.ar 1 UNK 0.0188 10 C8 -2.2440 -0.5220 1.3600 C.3 1 UNK 0.0310 11 H 2.7550 0.3110 -0.8290 H 1 UNK 0.0646 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 4 11 1 9 6 7 ar 10 7 8 ar 11 7 10 1 12 8 9 ar @MOLECULE FDBF00013_H_5 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3440 -2.9450 -0.7810 N.ar 1 UNK -0.2442 2 C 1.1460 -2.5460 -0.2320 C.ar 1 UNK 0.0810 3 C1 1.1610 -1.1510 -0.1800 C.ar 1 UNK 0.0146 4 C2 2.4090 -0.7270 -0.7170 C.ar 1 UNK -0.0013 5 C3 3.1140 -1.8520 -1.0780 C.ar 1 UNK 0.0946 6 C4 0.0400 -0.4790 0.3460 C.ar 1 UNK -0.0071 7 C5 -1.0520 -1.2270 0.8010 C.ar 1 UNK -0.0450 8 C6 -1.0400 -2.6190 0.7370 C.ar 1 UNK -0.0068 9 C7 0.0610 -3.3070 0.2190 C.ar 1 UNK 0.0185 10 C8 2.8740 0.6670 -0.8680 C.3 1 UNK 0.0327 11 H -1.9300 -0.7080 1.2130 H 1 UNK 0.0630 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 4 10 1 9 6 7 ar 10 7 8 ar 11 7 11 1 12 8 9 ar @MOLECULE FDBF00013_H_6 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3440 -2.9450 -0.7810 N.ar 1 UNK -0.2438 2 C 1.1460 -2.5460 -0.2320 C.ar 1 UNK 0.0813 3 C1 1.1610 -1.1510 -0.1800 C.ar 1 UNK 0.0186 4 C2 2.4090 -0.7270 -0.7170 C.ar 1 UNK 0.0221 5 C3 3.1140 -1.8520 -1.0780 C.ar 1 UNK 0.0989 6 C4 0.0400 -0.4790 0.3460 C.ar 1 UNK -0.0068 7 C5 -1.0520 -1.2270 0.8010 C.ar 1 UNK -0.0450 8 C6 -1.0400 -2.6190 0.7370 C.ar 1 UNK -0.0068 9 C7 0.0610 -3.3070 0.2190 C.ar 1 UNK 0.0185 10 H -1.9300 -0.7080 1.2130 H 1 UNK 0.0630 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar @MOLECULE FDBF00013_H_7 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3110 -1.0160 -0.4140 N.ar 1 UNK -0.2537 2 C 1.3590 -2.0130 0.5180 C.ar 1 UNK 0.0367 3 C1 2.6650 -2.1790 0.9060 C.ar 1 UNK 0.0121 4 C2 3.4500 -1.2410 0.1780 C.ar 1 UNK 0.0198 5 C3 2.5760 -0.5240 -0.6420 C.ar 1 UNK 0.0807 6 C4 3.0100 0.4900 -1.5030 C.ar 1 UNK 0.0205 7 C5 4.3770 0.7790 -1.5250 C.ar 1 UNK 0.0196 8 C6 5.2720 0.0800 -0.7180 C.ar 1 UNK 0.0892 9 C7 4.8240 -0.9320 0.1390 C.ar 1 UNK 0.0196 10 N1 6.6640 0.4000 -0.7620 N.pl3 1 UNK -0.1281 11 H 0.4720 -2.5630 0.8660 H 1 UNK 0.0836 @BOND 1 1 5 ar 2 1 2 ar 3 2 11 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 10 1 12 8 9 ar @MOLECULE FDBF00013_H_8 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3110 -1.0160 -0.4140 N.ar 1 UNK -0.2438 2 C 1.3590 -2.0130 0.5180 C.ar 1 UNK 0.0989 3 C1 2.6650 -2.1790 0.9060 C.ar 1 UNK 0.0222 4 C2 3.4500 -1.2410 0.1780 C.ar 1 UNK 0.0205 5 C3 2.5760 -0.5240 -0.6420 C.ar 1 UNK 0.0814 6 C4 3.0100 0.4900 -1.5030 C.ar 1 UNK 0.0204 7 C5 4.3770 0.7790 -1.5250 C.ar 1 UNK 0.0173 8 C6 5.2720 0.0800 -0.7180 C.ar 1 UNK 0.0612 9 C7 4.8240 -0.9320 0.1390 C.ar 1 UNK 0.0173 10 N1 6.6640 0.4000 -0.7620 N.pl3 1 UNK -0.2653 11 H 6.9900 1.3590 -0.3330 H 1 UNK 0.1700 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 10 1 11 8 9 ar 12 10 11 1 @MOLECULE FDBF00013_H_9 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3110 -1.0160 -0.4140 N.ar 1 UNK -0.2537 2 C 1.3590 -2.0130 0.5180 C.ar 1 UNK 0.0367 3 C1 2.6650 -2.1790 0.9060 C.ar 1 UNK 0.0121 4 C2 3.4500 -1.2410 0.1780 C.ar 1 UNK 0.0185 5 C3 2.5760 -0.5240 -0.6420 C.ar 1 UNK 0.0806 6 C4 3.0100 0.4900 -1.5030 C.ar 1 UNK 0.0191 7 C5 4.3770 0.7790 -1.5250 C.ar 1 UNK 0.0015 8 C6 5.2720 0.0800 -0.7180 C.ar 1 UNK 0.0001 9 C7 4.8240 -0.9320 0.1390 C.ar 1 UNK 0.0015 10 H 0.4720 -2.5630 0.8660 H 1 UNK 0.0836 @BOND 1 1 5 ar 2 1 2 ar 3 2 10 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00014_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.1200 -6.6680 1.8580 O.2 1 UNK -0.2760 2 C 14.4410 -6.8490 0.8600 C.2 1 UNK 0.2194 3 N 14.9810 -7.0530 -0.3630 N.ar 1 UNK -0.2783 4 C1 16.4190 -7.0690 -0.5320 C.ar 1 UNK 0.0824 5 C2 16.5700 -7.6050 -1.9700 C.ar 1 UNK 0.0206 6 C3 15.1680 -7.6140 -2.6180 C.ar 1 UNK 0.0206 7 C4 14.1400 -7.2720 -1.5220 C.ar 1 UNK 0.0824 8 H 13.3470 -6.8440 0.9720 H 1 UNK 0.1287 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00014_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0420 -8.4880 1.3690 C.ar 1 UNK -0.0258 2 C1 8.0390 -8.2600 2.3200 C.ar 1 UNK -0.0052 3 C2 9.1430 -9.1150 2.3690 C.ar 1 UNK 0.0201 4 C3 9.2060 -10.1970 1.4880 C.ar 1 UNK 0.0988 5 N 8.2110 -10.4180 0.6030 N.ar 1 UNK -0.2430 6 C4 7.1390 -9.6020 0.5320 C.ar 1 UNK 0.0905 7 H 6.1960 -7.7910 1.2770 H 1 UNK 0.0646 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF00014_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2950 0.7460 0.0000 N.ar 1 UNK -0.2424 2 C 3.6000 0.5870 1.1490 C.ar 1 UNK 0.0983 3 C1 2.2500 0.2770 1.2020 C.ar 1 UNK 0.0124 4 C2 1.5750 0.1220 0.0000 C.ar 1 UNK -0.0420 5 C3 2.2510 0.2770 -1.2030 C.ar 1 UNK 0.0124 6 C4 3.6000 0.5870 -1.1490 C.ar 1 UNK 0.0983 7 H 0.5030 -0.1250 0.0000 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar @MOLECULE FDBF00014_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2522 2 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0367 3 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0106 4 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0025 5 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0206 6 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0981 7 H 1.2030 0.4810 0.1870 H 1 UNK 0.0836 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF00014_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.6380 0.3800 0.9510 N.pl3 1 UNK -0.2898 2 C 6.4320 0.3210 -0.1260 C.2 1 UNK 0.0608 3 C1 7.5070 1.1900 -0.2460 C.2 1 UNK -0.0053 4 C2 7.7390 2.1140 0.7690 C.3 1 UNK 0.0547 5 C3 6.8980 2.1520 1.8770 C.2 1 UNK -0.0053 6 C4 5.8380 1.2590 1.9430 C.2 1 UNK 0.0608 7 C5 4.5060 -0.5550 1.0500 C.3 1 UNK 0.0700 8 H 3.6110 -0.1090 0.5910 H 1 UNK 0.0542 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 2 5 3 4 1 6 4 5 1 7 5 6 2 8 7 8 1 @MOLECULE FDBF00014_H_6 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.6380 0.3800 0.9510 N.pl3 1 UNK -0.3111 2 C 6.4320 0.3210 -0.1260 C.2 1 UNK 0.0576 3 C1 7.5070 1.1900 -0.2460 C.2 1 UNK -0.0055 4 C2 7.7390 2.1140 0.7690 C.3 1 UNK 0.0547 5 C3 6.8980 2.1520 1.8770 C.2 1 UNK -0.0055 6 C4 5.8380 1.2590 1.9430 C.2 1 UNK 0.0576 7 H 4.7910 -0.3190 1.0250 H 1 UNK 0.1523 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 2 5 3 4 1 6 4 5 1 7 5 6 2 @MOLECULE FDBF00014_H_7 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6260 -0.7230 -0.0520 N.pl3 1 UNK -0.3014 2 C 1.2900 -0.8190 -0.3930 C.3 1 UNK 0.1094 3 C1 0.5110 0.3110 -0.4090 C.2 1 UNK -0.0475 4 C2 1.0100 1.5490 -0.0970 C.2 1 UNK -0.0096 5 C3 2.3530 1.6570 0.2470 C.2 1 UNK 0.0149 6 C4 3.1480 0.5160 0.2660 C.2 1 UNK 0.0616 7 C5 3.4690 -1.9070 -0.0290 C.3 1 UNK 0.1125 8 H -0.5500 0.2180 -0.6840 H 1 UNK 0.0601 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 8 1 6 3 4 2 7 4 5 1 8 5 6 2 @MOLECULE FDBF00014_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9870 -0.9810 -0.0080 N.ar 1 UNK -0.3245 2 C 0.1860 -0.1860 0.0600 C.ar 1 UNK 0.0516 3 C1 -0.0010 1.2740 0.0610 C.ar 1 UNK 0.0166 4 C2 -1.2260 1.8230 0.0010 C.ar 1 UNK 0.0030 5 C3 -2.3980 0.9820 -0.0670 C.ar 1 UNK 0.0187 6 C4 -2.2320 -0.3490 -0.0690 C.ar 1 UNK 0.0759 7 C5 1.4470 -0.6550 0.1230 C.2 1 UNK -0.0356 8 C6 -0.9190 -2.4450 -0.0170 C.3 1 UNK 0.1305 9 H 2.2400 0.1050 0.1710 H 1 UNK 0.0639 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 2 7 2 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 9 1 @MOLECULE FDBF00014_H_9 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.1250 -4.1380 1.7480 N.pl3 1 UNK -0.2837 2 C 1.3330 -3.0710 1.5730 C.2 1 UNK 0.0608 3 C1 1.8880 -1.8370 1.2640 C.2 1 UNK -0.0102 4 C2 3.2710 -1.7360 1.1400 C.3 1 UNK 0.0245 5 C3 4.0680 -2.8610 1.3270 C.2 1 UNK -0.0102 6 C4 3.4580 -4.0690 1.6350 C.2 1 UNK 0.0608 7 C5 1.5120 -5.4230 2.0740 C.3 1 UNK 0.1173 8 H 3.7320 -0.7680 0.8950 H 1 UNK 0.0408 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 2 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 2 @MOLECULE FDBF00015_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9390 -8.1630 -1.8600 N.am 1 UNK -0.2338 2 C -1.7500 -9.2040 -1.5830 C.2 1 UNK 0.2385 3 O -1.5380 -10.3240 -2.0200 O.2 1 UNK -0.2736 4 C1 -2.9530 -8.9810 -0.7080 C.3 1 UNK 0.0962 5 H -1.1710 -7.1700 -1.4470 H 1 UNK 0.1728 @BOND 1 1 2 am 2 1 5 1 3 2 3 2 4 2 4 1 @MOLECULE FDBF00015_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 18.0920 -12.3000 -0.1400 N.am 1 UNK -0.0881 2 C 17.9360 -11.1040 -0.7350 C.2 1 UNK 0.2565 3 O 18.6780 -10.1580 -0.5320 O.2 1 UNK -0.2720 4 C1 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.0626 5 H 15.9560 -10.4410 -1.1910 H 1 UNK 0.0410 @BOND 1 1 2 am 2 2 4 1 3 2 3 2 4 4 5 1 @MOLECULE FDBF00015_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2338 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2385 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2736 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0962 5 H 16.5200 -10.7970 -1.5300 H 1 UNK 0.1728 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 @MOLECULE FDBF00015_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0030 -0.1460 -0.3840 C.3 1 UNK 0.0626 2 O 2.9040 0.2550 1.0350 O.2 1 UNK -0.2720 3 C1 2.4680 0.1140 -0.1050 C.2 1 UNK 0.2565 4 N 3.2440 0.1930 -1.2380 N.am 1 UNK -0.0881 5 H 0.3800 -0.2100 0.5200 H 1 UNK 0.0410 @BOND 1 1 3 1 2 1 5 1 3 2 3 2 4 3 4 am @MOLECULE FDBF00015_H_5 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6380 1.6000 1.2080 O.2 1 UNK -0.2736 2 C -2.4940 1.3600 0.0120 C.2 1 UNK 0.2385 3 N -1.7140 0.3460 -0.5230 N.am 1 UNK -0.2338 4 C1 -3.1600 2.1920 -1.0510 C.3 1 UNK 0.0962 5 H -1.1340 -0.3570 0.0920 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 5 1 @MOLECULE FDBF00015_H_6 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0330 1.6350 -0.1890 O.2 1 UNK -0.2720 2 C -3.5580 0.5160 -0.0360 C.2 1 UNK 0.2565 3 N -2.2060 0.1800 0.0020 N.am 1 UNK -0.0881 4 C1 -4.4180 -0.7340 0.1460 C.3 1 UNK 0.0626 5 H -5.5090 -0.6180 0.0700 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 5 1 @MOLECULE FDBF00015_H_7 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.0881 2 C 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2565 3 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2720 4 C1 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0626 5 H 5.5840 -12.1110 -0.6340 H 1 UNK 0.0410 @BOND 1 1 2 am 2 2 3 2 3 2 4 1 4 4 5 1 @MOLECULE FDBF00015_H_8 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6040 4.1860 -0.1290 C.2 1 UNK 0.2385 2 N -1.4830 3.7070 0.2540 N.am 1 UNK -0.2338 3 O -2.8180 5.4610 -0.4730 O.2 1 UNK -0.2736 4 C1 -3.7800 3.2360 -0.2010 C.3 1 UNK 0.0962 5 H -0.6840 4.4610 0.3110 H 1 UNK 0.1728 @BOND 1 1 3 2 2 1 4 1 3 1 2 am 4 2 5 1 @MOLECULE FDBF00016_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4300 -3.9550 0.8310 C.ar 1 UNK -0.0450 2 C1 4.2340 -4.0840 1.9660 C.ar 1 UNK -0.0075 3 C2 5.4630 -3.4230 2.0300 C.ar 1 UNK 0.0108 4 C3 5.8740 -2.6130 0.9680 C.ar 1 UNK 0.0576 5 C4 5.0370 -2.4270 -0.1350 C.ar 1 UNK 0.0108 6 C5 3.8120 -3.0950 -0.2030 C.ar 1 UNK -0.0075 7 Cl 7.4400 -1.8350 1.0170 Cl 1 UNK -0.0822 8 H 2.5030 -4.5400 0.7480 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar @MOLECULE FDBF00016_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.2000 -1.2870 2.3650 Cl 1 UNK -0.0829 2 C -2.1960 -0.8200 1.0340 C.ar 1 UNK 0.0499 3 C1 -1.6570 -0.5010 -0.2070 C.ar 1 UNK -0.0344 4 C2 -2.4830 -0.1280 -1.2630 C.ar 1 UNK -0.0075 5 C3 -3.8640 -0.0740 -1.0750 C.ar 1 UNK -0.0006 6 C4 -4.4110 -0.3940 0.1680 C.ar 1 UNK 0.0008 7 C5 -3.5780 -0.7660 1.2220 C.ar 1 UNK 0.0108 8 H -0.5720 -0.5310 -0.3910 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00016_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 7.5280 1.7430 1.4700 Cl 1 UNK -0.0823 2 C 6.4880 0.9810 0.3300 C.ar 1 UNK 0.0571 3 C1 5.1870 0.6340 0.6950 C.ar 1 UNK 0.0031 4 C2 4.3180 0.0110 -0.2230 C.ar 1 UNK -0.0442 5 C3 4.8010 -0.2500 -1.5210 C.ar 1 UNK -0.0083 6 C4 6.1020 0.0980 -1.8860 C.ar 1 UNK 0.0002 7 C5 6.9450 0.7140 -0.9610 C.ar 1 UNK 0.0114 8 H 3.2920 -0.2640 0.0650 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00021_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1180 4.4960 -2.1320 C.3 1 UNK 0.0303 2 C1 -2.5900 4.3210 -1.8910 C.2 1 UNK -0.0304 3 C2 -3.1450 4.6250 -0.7130 C.2 1 UNK -0.0306 4 C3 -4.9000 1.9440 -0.0590 C.3 1 UNK 0.1309 5 O -5.9890 1.8540 -0.9830 O.3 1 UNK -0.2277 6 C4 -6.1610 3.6250 1.3420 C.3 1 UNK 0.0026 7 C5 -4.8500 3.3470 0.5830 C.3 1 UNK 0.0307 8 C6 -4.6180 4.4430 -0.4770 C.3 1 UNK 0.0279 9 H -3.9590 1.7180 -0.5830 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 3 2 3 3 8 1 4 4 5 1 5 4 9 1 6 4 7 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF00022_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1180 4.4960 -2.1320 C.3 1 UNK 0.0300 2 C1 -2.5900 4.3210 -1.8910 C.2 1 UNK -0.0347 3 C2 -3.1450 4.6250 -0.7130 C.2 1 UNK -0.0574 4 H -4.2230 4.4910 -0.5400 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 @MOLECULE FDBF00022_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2730 -1.6260 -0.4550 C.3 1 UNK -0.0002 2 C1 -0.7330 -1.9590 0.9050 C.2 1 UNK -0.0307 3 C2 0.0570 -3.0130 1.1570 C.2 1 UNK -0.0052 4 H -2.2520 -2.0950 -0.6270 H 1 UNK 0.0361 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 @MOLECULE FDBF00022_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK -0.0002 2 C1 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0307 3 C2 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0052 4 H -2.0930 3.0290 0.6560 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 @MOLECULE FDBF00022_H_4 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3500 -2.3850 -2.4430 C.2 1 UNK -0.0669 2 C1 0.9660 -2.1030 -2.3750 C.2 1 UNK -0.0135 3 C2 -1.4270 -1.3640 -2.6880 C.3 1 UNK 0.0219 4 H -0.6970 -3.4250 -2.3470 H 1 UNK 0.0585 @BOND 1 1 3 1 2 1 2 2 3 1 4 1 @MOLECULE FDBF00023_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3600 -2.8710 -1.5650 C.ar 1 UNK -0.0264 2 C1 -1.0070 -4.0500 -1.9440 C.ar 1 UNK -0.0046 3 C2 -2.4030 -4.1120 -1.9420 C.ar 1 UNK -0.0003 4 C3 -3.1510 -3.0040 -1.5370 C.ar 1 UNK -0.0000 5 C4 -2.5040 -1.8290 -1.1460 C.ar 1 UNK -0.0003 6 C5 -1.1090 -1.7600 -1.1660 C.ar 1 UNK -0.0046 7 C6 1.1630 -2.8010 -1.5940 C.3 1 UNK 0.0002 8 H 1.5400 -2.4420 -0.6250 H 1 UNK 0.0361 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF00023_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0219 2 C1 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0049 3 C2 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0087 4 C3 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0451 5 C4 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0087 6 C5 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0049 7 C6 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.0310 8 H 3.1860 -1.3730 -0.3070 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar @MOLECULE FDBF00023_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4490 -0.0010 -0.5160 C.ar 1 UNK -0.0264 2 C1 -1.0900 -1.2090 -0.2940 C.ar 1 UNK -0.0046 3 C2 -2.4090 -1.2080 0.1600 C.ar 1 UNK -0.0003 4 C3 -3.0680 0.0000 0.3860 C.ar 1 UNK -0.0000 5 C4 -2.4090 1.2080 0.1570 C.ar 1 UNK -0.0003 6 C5 -1.0900 1.2070 -0.2970 C.ar 1 UNK -0.0046 7 C6 0.9800 -0.0010 -1.0080 C.3 1 UNK 0.0002 8 H 1.7620 0.0000 -0.2350 H 1 UNK 0.0361 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF00023_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4230 0.0770 0.6200 C.ar 1 UNK -0.0454 2 C1 -2.5300 0.8370 -0.5460 C.ar 1 UNK -0.0126 3 C2 -3.5460 1.7850 -0.6720 C.ar 1 UNK -0.0224 4 C3 -4.4550 1.9750 0.3680 C.ar 1 UNK -0.0043 5 C4 -4.3500 1.2170 1.5340 C.ar 1 UNK -0.0009 6 C5 -3.3340 0.2690 1.6600 C.ar 1 UNK -0.0083 7 C6 -3.6580 2.5960 -1.9180 C.3 1 UNK 0.0310 8 H -1.6220 -0.6710 0.7200 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00023_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6990 1.3220 0.7140 C.ar 1 UNK -0.0264 2 C1 0.9300 2.0800 1.8500 C.ar 1 UNK -0.0046 3 C2 0.7990 3.4680 1.7830 C.ar 1 UNK -0.0003 4 C3 0.4390 4.0770 0.5810 C.ar 1 UNK -0.0000 5 C4 0.2090 3.2990 -0.5540 C.ar 1 UNK -0.0003 6 C5 0.3400 1.9120 -0.4870 C.ar 1 UNK -0.0046 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.0002 8 H 0.1330 -0.6450 0.0850 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF00023_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3040 -0.0010 0.1240 C.ar 1 UNK -0.0490 2 C1 -4.9240 -1.0470 -0.5910 C.ar 1 UNK -0.0296 3 C2 -6.2840 -1.3170 -0.4360 C.ar 1 UNK -0.0049 4 C3 -7.0520 -0.5480 0.4380 C.ar 1 UNK -0.0004 5 C4 -6.4620 0.4910 1.1570 C.ar 1 UNK -0.0006 6 C5 -5.1020 0.7610 1.0010 C.ar 1 UNK -0.0086 7 C6 -4.1250 -1.8870 -1.5340 C.3 1 UNK 0.0304 8 H -3.2330 0.2230 0.0120 H 1 UNK 0.0627 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 7 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00029_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0896 2 C1 10.9540 -8.3900 -1.2290 C.3 1 UNK 0.1538 3 C2 11.7870 -7.2790 -1.8980 C.3 1 UNK 0.0310 4 C3 11.3070 -5.9280 -1.3220 C.3 1 UNK 0.0237 5 C4 9.9700 -6.1830 -0.6000 C.3 1 UNK 0.0943 6 N 9.8610 -7.6260 -0.6630 N.am 1 UNK -0.2657 7 C5 8.7600 -8.2550 -0.1980 C.2 1 UNK 0.3032 8 O 8.6160 -9.4660 -0.2520 O.2 1 UNK -0.2649 9 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.2087 10 C6 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.2592 11 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2716 12 H 14.6080 -10.7480 0.0020 H 1 UNK 0.0558 @BOND 1 1 9 1 2 1 12 1 3 2 3 1 4 2 6 1 5 2 10 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 am 10 7 8 2 11 9 10 am 12 10 11 2 @MOLECULE FDBF00029_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.4430 -11.0040 -0.9050 C.3 1 UNK 0.1533 2 C1 12.6820 -10.4860 -2.3370 C.3 1 UNK 0.0310 3 C2 12.0860 -9.0630 -2.4210 C.3 1 UNK 0.0237 4 C3 11.2350 -8.8400 -1.1560 C.3 1 UNK 0.0936 5 N 11.4770 -10.0510 -0.4000 N.am 1 UNK -0.2761 6 C4 10.8270 -10.3040 0.7600 C.2 1 UNK 0.2040 7 O 11.0400 -11.3130 1.4130 O.2 1 UNK -0.2793 8 N1 14.7300 -11.7150 -0.5570 N.am 1 UNK -0.2021 9 C5 13.7300 -10.9170 -0.1340 C.2 1 UNK 0.2595 10 O1 13.8290 -10.1570 0.8170 O.2 1 UNK -0.2716 11 C6 16.0060 -11.6710 0.1340 C.3 1 UNK 0.1386 12 H 10.0820 -9.5980 1.1550 H 1 UNK 0.1254 @BOND 1 1 2 1 2 1 5 1 3 1 9 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 am 8 6 12 1 9 6 7 2 10 8 9 am 11 8 11 1 12 9 10 2 @MOLECULE FDBF00030_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.8800 -7.8930 0.5510 C.3 1 UNK -0.0030 2 C1 15.3000 -6.7420 1.4830 C.3 1 UNK 0.0202 3 C2 15.7360 -5.5340 0.6360 C.3 1 UNK 0.1093 4 N 16.1210 -4.4280 1.5240 N.3 1 UNK -0.1314 5 C3 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0263 6 H 13.9660 -9.8670 0.7480 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF00030_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6570 0.4520 -0.0400 C.3 1 UNK 0.0015 2 C1 -0.6270 -0.3840 -0.0370 C.3 1 UNK 0.0185 3 N -3.1090 -0.3630 -0.0210 N.3 1 UNK -0.2455 4 C2 1.8960 -0.4430 -0.0280 C.3 1 UNK 0.0000 5 C3 -1.9040 0.4580 -0.0210 C.3 1 UNK 0.0841 6 H -4.0120 0.2650 -0.0020 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 3 5 1 5 3 6 1 @MOLECULE FDBF00030_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0940 1.4140 -1.2410 C.3 1 UNK 0.0012 2 C1 6.9270 0.1290 -1.0650 C.3 1 UNK 0.0147 3 C2 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0701 4 N 8.0840 0.2130 1.1210 N.3 1 UNK -0.1375 5 C3 4.7250 1.2680 -0.5490 C.3 1 UNK 0.0000 6 H 6.9210 -1.4360 0.4500 H 1 UNK 0.0515 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 6 1 5 3 4 1 @MOLECULE FDBF00030_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4850 2.8570 0.0550 C.3 1 UNK 0.0015 2 C1 5.9530 2.5010 0.2320 C.3 1 UNK 0.0000 3 C2 3.5750 1.7010 0.4760 C.3 1 UNK 0.0185 4 C3 2.0920 2.0510 0.3710 C.3 1 UNK 0.0841 5 N 1.2740 0.9500 0.8190 N.3 1 UNK -0.2455 6 H 0.2030 0.8500 0.5870 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF00030_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK -0.0003 2 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.1317 3 C1 0.2150 0.8140 1.0230 C.3 1 UNK -0.0033 4 C2 -1.0240 -0.1040 0.9230 C.3 1 UNK -0.0027 5 C3 1.2310 0.5450 -0.0900 C.3 1 UNK 0.1051 6 H -0.1100 1.8640 0.9740 H 1 UNK 0.0330 @BOND 1 1 4 1 2 2 5 1 3 3 5 1 4 3 4 1 5 3 6 1 @MOLECULE FDBF00030_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK -0.0045 2 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.1314 3 C1 0.2150 0.8140 1.0230 C.3 1 UNK 0.0163 4 C2 -1.0240 -0.1040 0.9230 C.3 1 UNK -0.0210 5 C3 1.2310 0.5450 -0.0900 C.3 1 UNK 0.1090 6 H -1.5530 0.0590 -0.0270 H 1 UNK 0.0316 @BOND 1 1 4 1 2 2 5 1 3 3 5 1 4 3 4 1 5 4 6 1 @MOLECULE FDBF00030_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0930 0.2960 0.7400 C.3 1 UNK 0.1093 2 C1 2.2620 0.8960 -0.0410 C.3 1 UNK 0.0202 3 N -0.1640 0.8360 0.2580 N.3 1 UNK -0.1314 4 C2 3.6000 0.3530 0.4690 C.3 1 UNK -0.0030 5 C3 4.8100 0.9010 -0.2940 C.3 1 UNK -0.0263 6 H 5.7930 0.5480 0.0520 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF00032_H_10 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1386 2 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2020 3 C1 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2635 4 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2714 5 C2 5.2970 -11.3630 0.1200 C.3 1 UNK 0.2010 6 N1 5.9930 -11.4590 1.3950 N.am 1 UNK -0.1988 7 C3 7.1770 -10.8470 1.6130 C.2 1 UNK 0.2199 8 O1 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2777 9 H 7.6640 -10.2540 0.8240 H 1 UNK 0.1269 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 3 5 1 5 5 6 1 6 6 7 am 7 7 9 1 8 7 8 2 @MOLECULE FDBF00032_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2024 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2572 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2718 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.1519 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.1385 6 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.1944 7 C3 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.3202 8 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2633 9 H 14.2170 -9.3990 1.1340 H 1 UNK 0.0640 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 6 1 6 4 9 1 7 6 7 am 8 7 8 2 @MOLECULE FDBF00032_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2199 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1988 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2777 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2635 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2714 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2020 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.2010 8 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1386 9 H 5.4640 -17.9510 -0.2090 H 1 UNK 0.1269 @BOND 1 1 3 2 2 1 9 1 3 1 2 am 4 2 7 1 5 4 6 am 6 4 7 1 7 4 5 2 8 6 8 1 @MOLECULE FDBF00032_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3206 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1878 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2632 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2714 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2086 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.2018 8 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0896 9 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0558 @BOND 1 1 3 2 2 1 2 am 3 2 7 1 4 4 6 am 5 4 7 1 6 4 5 2 7 6 8 1 8 8 9 1 @MOLECULE FDBF00032_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2199 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1988 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.2010 4 C2 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2635 5 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2714 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2020 7 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1386 8 H 5.4640 -17.9510 -0.2090 H 1 UNK 0.1269 9 O1 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2777 @BOND 1 1 9 2 2 1 8 1 3 1 2 am 4 2 3 1 5 3 4 1 6 4 6 am 7 4 5 2 8 6 7 1 @MOLECULE FDBF00032_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3202 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1944 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1519 4 H 8.9230 -16.4760 0.5250 H 1 UNK 0.0640 5 C2 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2572 6 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2718 7 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2024 8 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1385 9 O1 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 @BOND 1 1 9 2 2 1 2 am 3 2 3 1 4 3 5 1 5 3 4 1 6 5 7 am 7 5 6 2 8 7 8 1 @MOLECULE FDBF00032_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3206 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1878 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.2018 4 C2 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2632 5 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2714 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2086 7 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0896 8 H 13.1710 -17.5580 -0.9500 H 1 UNK 0.0558 9 O1 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 @BOND 1 1 9 2 2 1 2 am 3 2 3 1 4 3 4 1 5 4 6 am 6 4 5 2 7 6 7 1 8 7 8 1 @MOLECULE FDBF00032_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2632 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 4 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2018 5 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 6 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2633 7 C3 7.0880 0.5320 -0.6780 C.2 1 UNK 0.3206 8 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1878 9 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 5 1 5 4 8 1 6 5 9 1 7 6 7 2 8 7 8 am @MOLECULE FDBF00032_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3640 -7.7160 0.1900 C.3 1 UNK 0.0896 2 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2086 3 C1 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2632 4 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2714 5 C2 5.2970 -11.3630 0.1200 C.3 1 UNK 0.2018 6 N1 5.9930 -11.4590 1.3950 N.am 1 UNK -0.1878 7 C3 7.1770 -10.8470 1.6130 C.2 1 UNK 0.3206 8 O1 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2633 9 H 3.9650 -7.1750 1.0610 H 1 UNK 0.0558 @BOND 1 1 2 1 2 1 9 1 3 2 3 am 4 3 4 2 5 3 5 1 6 5 6 1 7 6 7 am 8 7 8 2 @MOLECULE FDBF00032_H_9 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1385 2 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2024 3 C1 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2572 4 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2718 5 C2 5.2970 -11.3630 0.1200 C.3 1 UNK 0.1519 6 N1 5.9930 -11.4590 1.3950 N.am 1 UNK -0.1944 7 C3 7.1770 -10.8470 1.6130 C.2 1 UNK 0.3202 8 O1 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2633 9 H 5.5840 -12.1110 -0.6340 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 3 5 1 5 5 9 1 6 5 6 1 7 6 7 am 8 7 8 2 @MOLECULE FDBF00035_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0737 2 C1 10.9540 -8.3900 -1.2290 C.3 1 UNK 0.1538 3 C2 11.7870 -7.2790 -1.8980 C.3 1 UNK 0.0310 4 C3 11.3070 -5.9280 -1.3220 C.3 1 UNK 0.0237 5 C4 9.9700 -6.1830 -0.6000 C.3 1 UNK 0.0943 6 N 9.8610 -7.6260 -0.6630 N.am 1 UNK -0.2657 7 C5 8.7600 -8.2550 -0.1980 C.2 1 UNK 0.3032 8 O 8.6160 -9.4660 -0.2520 O.2 1 UNK -0.2649 9 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.2101 10 C6 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.2591 11 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2716 12 C7 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0188 13 H 14.6080 -10.7480 0.0020 H 1 UNK 0.0544 @BOND 1 1 9 1 2 1 13 1 3 1 12 1 4 2 3 1 5 2 6 1 6 2 10 1 7 3 4 1 8 4 5 1 9 5 6 1 10 6 7 am 11 7 8 2 12 9 10 am 13 10 11 2 @MOLECULE FDBF00035_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.7970 -10.1830 0.4860 C.3 1 UNK 0.1107 2 C1 10.9540 -8.3900 -1.2290 C.3 1 UNK 0.1538 3 C2 11.7870 -7.2790 -1.8980 C.3 1 UNK 0.0310 4 C3 11.3070 -5.9280 -1.3220 C.3 1 UNK 0.0237 5 C4 9.9700 -6.1830 -0.6000 C.3 1 UNK 0.0943 6 N 9.8610 -7.6260 -0.6630 N.am 1 UNK -0.2657 7 C5 8.7600 -8.2550 -0.1980 C.2 1 UNK 0.3032 8 O 8.6160 -9.4660 -0.2520 O.2 1 UNK -0.2649 9 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.2044 10 C6 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.2595 11 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2716 12 C7 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0029 13 H 14.7390 -8.2340 0.7930 H 1 UNK 0.0330 @BOND 1 1 9 1 2 1 12 1 3 2 3 1 4 2 6 1 5 2 10 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 am 10 7 8 2 11 9 10 am 12 10 11 2 13 12 13 1 @MOLECULE FDBF00035_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.4430 -11.0040 -0.9050 C.3 1 UNK 0.1533 2 C1 12.6820 -10.4860 -2.3370 C.3 1 UNK 0.0310 3 C2 12.0860 -9.0630 -2.4210 C.3 1 UNK 0.0237 4 C3 11.2350 -8.8400 -1.1560 C.3 1 UNK 0.0936 5 N 11.4770 -10.0510 -0.4000 N.am 1 UNK -0.2761 6 C4 10.8270 -10.3040 0.7600 C.2 1 UNK 0.2040 7 O 11.0400 -11.3130 1.4130 O.2 1 UNK -0.2793 8 C5 16.7420 -10.3630 -0.2150 C.3 1 UNK 0.0252 9 N1 14.7300 -11.7150 -0.5570 N.am 1 UNK -0.2040 10 C6 13.7300 -10.9170 -0.1340 C.2 1 UNK 0.2594 11 O1 13.8290 -10.1570 0.8170 O.2 1 UNK -0.2716 12 C7 16.0060 -11.6710 0.1340 C.3 1 UNK 0.1153 13 H 10.0820 -9.5980 1.1550 H 1 UNK 0.1254 @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 am 8 6 13 1 9 6 7 2 10 8 12 1 11 9 10 am 12 9 12 1 13 10 11 2 @MOLECULE FDBF00035_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.4430 -11.0040 -0.9050 C.3 1 UNK 0.1538 2 C1 12.6820 -10.4860 -2.3370 C.3 1 UNK 0.0310 3 C2 12.0860 -9.0630 -2.4210 C.3 1 UNK 0.0237 4 C3 11.2350 -8.8400 -1.1560 C.3 1 UNK 0.0943 5 N 11.4770 -10.0510 -0.4000 N.am 1 UNK -0.2657 6 C4 10.8270 -10.3040 0.7600 C.2 1 UNK 0.3032 7 O 11.0400 -11.3130 1.4130 O.2 1 UNK -0.2649 8 C5 16.7420 -10.3630 -0.2150 C.3 1 UNK -0.0029 9 N1 14.7300 -11.7150 -0.5570 N.am 1 UNK -0.2044 10 C6 13.7300 -10.9170 -0.1340 C.2 1 UNK 0.2595 11 O1 13.8290 -10.1570 0.8170 O.2 1 UNK -0.2716 12 C7 16.0060 -11.6710 0.1340 C.3 1 UNK 0.1107 13 H 17.4660 -10.1160 0.5750 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 am 8 6 7 2 9 8 12 1 10 8 13 1 11 9 10 am 12 9 12 1 13 10 11 2 @MOLECULE FDBF00040_H_10 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.8220 -2.4360 2.6200 C.3 1 UNK 0.0200 2 C1 14.0530 -3.9190 3.0320 C.3 1 UNK 0.0842 3 N 12.8120 -4.6470 3.4730 N.3 1 UNK -0.2455 4 H 12.6400 -4.7340 4.5560 H 1 UNK 0.1413 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 @MOLECULE FDBF00040_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.3000 -6.7420 1.4830 C.3 1 UNK -0.0058 2 H 15.0000 -7.5650 0.8170 H 1 UNK 0.0328 3 C1 15.7360 -5.5340 0.6360 C.3 1 UNK 0.1048 4 N 16.1210 -4.4280 1.5240 N.3 1 UNK -0.1317 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 @MOLECULE FDBF00040_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6270 -0.3840 -0.0370 C.3 1 UNK 0.0200 2 N -3.1090 -0.3630 -0.0210 N.3 1 UNK -0.2455 3 C1 -1.9040 0.4580 -0.0210 C.3 1 UNK 0.0842 4 H -4.0120 0.2650 -0.0020 H 1 UNK 0.1413 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 @MOLECULE FDBF00040_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.5740 2.0250 -0.0390 N.3 1 UNK -0.2455 2 C 0.4790 1.4640 -0.8680 C.3 1 UNK 0.0842 3 C1 0.4580 2.0670 -2.2590 C.3 1 UNK 0.0200 4 H -1.5660 1.8240 -0.4690 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF00040_H_4 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.5740 2.0250 -0.0390 N.3 1 UNK -0.1375 2 C 0.4790 1.4640 -0.8680 C.3 1 UNK 0.0701 3 C1 0.4580 2.0670 -2.2590 C.3 1 UNK 0.0159 4 H 1.4340 1.6960 -0.3730 H 1 UNK 0.0515 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 @MOLECULE FDBF00040_H_5 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3670 -0.4190 0.3520 N.3 1 UNK -0.2455 2 C -0.3830 -1.6220 1.1480 C.3 1 UNK 0.0200 3 C1 -1.8100 -1.7250 0.6230 C.3 1 UNK 0.0842 4 H -3.3860 -0.2490 -0.0270 H 1 UNK 0.1413 @BOND 1 1 4 1 2 1 3 1 3 2 3 1 @MOLECULE FDBF00040_H_6 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3990 0.3120 -0.7530 C.3 1 UNK -0.0058 2 C1 -2.0100 1.7960 -0.6450 C.3 1 UNK 0.1048 3 N -0.6830 1.9640 -0.0650 N.3 1 UNK -0.1317 4 H -2.4480 -0.2310 0.2020 H 1 UNK 0.0328 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF00040_H_7 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK 0.0842 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK 0.0200 3 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2455 4 H 7.3640 3.2740 -0.5500 H 1 UNK 0.1413 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 @MOLECULE FDBF00040_H_8 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK 0.0842 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK 0.0200 3 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2455 4 H 9.0140 3.6810 -0.0140 H 1 UNK 0.1413 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 @MOLECULE FDBF00040_H_9 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0480 -3.1630 0.2800 N.3 1 UNK -0.1317 2 C 5.4630 -2.7960 -0.3860 C.3 1 UNK -0.0058 3 C1 4.0580 -3.2930 -0.7880 C.3 1 UNK 0.1048 4 H 5.5010 -1.6970 -0.3890 H 1 UNK 0.0328 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 @MOLECULE FDBF00041_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4260 3.4200 -0.0480 C.3 1 UNK 0.0093 2 C1 6.6530 4.4430 -0.9030 C.3 1 UNK 0.1776 3 O 7.0770 5.7690 -0.5760 O.3 1 UNK -0.2208 4 H 7.3090 2.4180 -0.4870 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF00041_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9160 3.4200 1.4090 C.3 1 UNK 0.1308 2 O 7.1250 4.6970 2.0160 O.3 1 UNK -0.2277 3 C1 5.4210 3.0490 1.4670 C.3 1 UNK 0.0308 4 H 7.2790 3.4200 0.3710 H 1 UNK 0.0661 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 @MOLECULE FDBF00041_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2120 -0.9590 -1.3610 C.3 1 UNK 0.0093 2 O -2.5200 -1.8870 -2.8010 O.3 1 UNK -0.2208 3 C1 -2.7260 -0.9400 -1.7500 C.3 1 UNK 0.1776 4 H -4.4930 -0.2650 -0.5560 H 1 UNK 0.0339 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF00041_H_4 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0690 -1.3430 1.0030 C.3 1 UNK 0.0093 2 O -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.2208 3 C1 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.1776 4 H -2.5560 -1.5810 0.0590 H 1 UNK 0.0339 @BOND 1 1 4 1 2 1 3 1 3 2 3 1 @MOLECULE FDBF00041_H_5 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.8390 2.2100 0.1210 O.3 1 UNK -0.3820 2 C 7.5830 3.5630 -0.2810 C.3 1 UNK 0.1372 3 C1 6.9670 3.5910 -1.6940 C.3 1 UNK 0.0343 4 H 6.9490 1.6050 0.3490 H 1 UNK 0.2104 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF00046_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0260 1.9780 0.6860 N.pl3 1 UNK -0.2653 2 C -0.6430 1.8550 0.7170 C.ar 1 UNK 0.0611 3 C1 0.0710 1.7120 -0.4720 C.ar 1 UNK 0.0158 4 C2 1.4600 1.5900 -0.4410 C.ar 1 UNK 0.0013 5 C3 2.1350 1.6100 0.7790 C.ar 1 UNK 0.0001 6 C4 1.4210 1.7530 1.9690 C.ar 1 UNK 0.0013 7 C5 0.0320 1.8760 1.9380 C.ar 1 UNK 0.0158 8 H -2.6220 1.9700 -0.2380 H 1 UNK 0.1700 @BOND 1 1 8 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00046_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4340 0.8120 0.7510 C.ar 1 UNK -0.0450 2 C1 1.6280 0.4190 1.8200 C.ar 1 UNK -0.0069 3 C2 0.2750 0.1500 1.6110 C.ar 1 UNK 0.0174 4 C3 -0.2710 0.2730 0.3340 C.ar 1 UNK 0.0891 5 C4 0.5340 0.6660 -0.7350 C.ar 1 UNK 0.0174 6 C5 1.8870 0.9360 -0.5260 C.ar 1 UNK -0.0069 7 N -1.6390 0.0020 0.1230 N.pl3 1 UNK -0.1281 8 H 3.5000 1.0250 0.9150 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar @MOLECULE FDBF00046_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5820 -0.2540 1.0560 N.pl3 1 UNK -0.2653 2 C -0.7110 -0.4430 0.5500 C.ar 1 UNK 0.0611 3 C1 -1.7960 -0.6620 1.4070 C.ar 1 UNK 0.0158 4 C2 -3.0780 -0.8500 0.8890 C.ar 1 UNK 0.0013 5 C3 -3.2840 -0.8190 -0.4900 C.ar 1 UNK 0.0001 6 C4 -2.2080 -0.6020 -1.3510 C.ar 1 UNK 0.0013 7 C5 -0.9270 -0.4140 -0.8330 C.ar 1 UNK 0.0158 8 H 1.5500 -0.0730 0.5660 H 1 UNK 0.1700 @BOND 1 1 2 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00046_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5820 -0.2540 1.0560 N.pl3 1 UNK -0.1287 2 C -0.7110 -0.4430 0.5500 C.ar 1 UNK 0.0813 3 C1 -1.7960 -0.6620 1.4070 C.ar 1 UNK -0.0282 4 C2 -3.0780 -0.8500 0.8890 C.ar 1 UNK -0.0070 5 C3 -3.2840 -0.8190 -0.4900 C.ar 1 UNK -0.0005 6 C4 -2.2080 -0.6020 -1.3510 C.ar 1 UNK 0.0013 7 C5 -0.9270 -0.4140 -0.8330 C.ar 1 UNK 0.0174 8 H -1.6500 -0.6900 2.4970 H 1 UNK 0.0644 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00046_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0885 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0097 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK -0.0437 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0082 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0008 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0180 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1281 8 H 6.1070 -0.2850 1.7560 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00046_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.7010 -23.8490 -0.2520 N.2 1 UNK -0.2029 2 N1 8.7900 -22.5200 -0.0530 N.2 1 UNK -0.1563 3 C 12.4930 -20.6630 -0.2880 C.ar 1 UNK 0.0001 4 C1 12.3890 -22.0410 -0.4980 C.ar 1 UNK 0.0016 5 C2 11.1440 -22.6710 -0.4200 C.ar 1 UNK 0.0209 6 C3 9.9970 -21.9250 -0.1310 C.ar 1 UNK 0.1022 7 C4 10.1010 -20.5480 0.0790 C.ar 1 UNK 0.0209 8 C5 11.3460 -19.9180 0.0000 C.ar 1 UNK 0.0016 9 H 7.7160 -24.3340 -0.1930 H 1 UNK 0.2119 @BOND 1 1 9 1 2 1 2 2 3 2 6 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00048_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2380 1.9580 1.7560 O.2 1 UNK -0.2686 2 C 3.5840 1.4830 0.8120 C.2 1 UNK 0.2614 3 N 4.1840 0.7900 -0.2460 N.am 1 UNK -0.2301 4 C1 -0.6430 1.8550 0.7170 C.ar 1 UNK 0.0000 5 C2 0.0710 1.7120 -0.4720 C.ar 1 UNK 0.0001 6 C3 1.4600 1.5900 -0.4410 C.ar 1 UNK 0.0046 7 C4 2.1350 1.6100 0.7790 C.ar 1 UNK 0.0548 8 C5 1.4210 1.7530 1.9690 C.ar 1 UNK 0.0046 9 C6 0.0320 1.8760 1.9380 C.ar 1 UNK 0.0001 10 H 5.2680 0.6150 -0.3210 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 10 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00048_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4340 0.8120 0.7510 C.ar 1 UNK 0.0566 2 C1 1.6280 0.4190 1.8200 C.ar 1 UNK 0.0040 3 C2 0.2750 0.1500 1.6110 C.ar 1 UNK -0.0082 4 C3 -0.2710 0.2730 0.3340 C.ar 1 UNK -0.0451 5 C4 0.5340 0.6660 -0.7350 C.ar 1 UNK -0.0082 6 C5 1.8870 0.9360 -0.5260 C.ar 1 UNK 0.0040 7 O 4.2500 1.4580 2.0860 O.2 1 UNK -0.2667 8 C6 3.8740 1.1000 0.9730 C.2 1 UNK 0.2842 9 N 4.7080 0.9130 -0.1210 N.am 1 UNK -0.0837 10 H -1.3380 0.0620 0.1690 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 10 1 8 5 6 ar 9 7 8 2 10 8 9 am @MOLECULE FDBF00048_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.8630 1.8260 4.5450 O.2 1 UNK -0.2686 2 C 8.1510 1.0500 3.6490 C.2 1 UNK 0.2614 3 N 7.1840 0.3670 2.9980 N.am 1 UNK -0.2301 4 C1 9.6130 0.8940 3.2910 C.ar 1 UNK 0.0548 5 C2 10.4870 1.9710 3.4680 C.ar 1 UNK 0.0046 6 C3 11.7950 1.8990 2.9840 C.ar 1 UNK 0.0001 7 C4 12.2510 0.7360 2.3560 C.ar 1 UNK 0.0000 8 C5 11.4210 -0.3870 2.3080 C.ar 1 UNK 0.0001 9 C6 10.1100 -0.3090 2.7820 C.ar 1 UNK 0.0046 10 H 7.4230 -0.2300 2.1050 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00048_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0561 2 C1 2.2940 0.7090 0.2140 C.ar 1 UNK -0.0037 3 C2 3.5640 0.1820 -0.0190 C.ar 1 UNK -0.0449 4 C3 3.7540 -1.2000 -0.0370 C.ar 1 UNK -0.0083 5 C4 2.6720 -2.0550 0.1790 C.ar 1 UNK -0.0005 6 C5 1.4020 -1.5280 0.4120 C.ar 1 UNK 0.0046 7 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2667 8 C6 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2841 9 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.0837 10 H 4.4170 0.8560 -0.1890 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 1 8 1 4 2 3 ar 5 3 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am @MOLECULE FDBF00048_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0489 2 C1 2.2940 0.7090 0.2140 C.ar 1 UNK 0.0040 3 C2 3.5640 0.1820 -0.0190 C.ar 1 UNK 0.0001 4 C3 3.7540 -1.2000 -0.0370 C.ar 1 UNK -0.0006 5 C4 2.6720 -2.0550 0.1790 C.ar 1 UNK -0.0082 6 C5 1.4020 -1.5280 0.4120 C.ar 1 UNK -0.0406 7 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2667 8 C6 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2836 9 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.0837 10 H 0.5600 -2.2150 0.5810 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 6 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 10 1 9 7 8 2 10 8 9 am @MOLECULE FDBF00048_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7480 0.9480 -1.3610 O.2 1 UNK -0.2667 2 C -0.7070 -0.0570 -0.6350 C.2 1 UNK 0.2836 3 N 0.4480 -0.6080 -0.0670 N.am 1 UNK -0.0837 4 C1 -1.9460 -0.7670 -0.3520 C.ar 1 UNK 0.0489 5 C2 -3.1630 -0.0870 -0.2870 C.ar 1 UNK -0.0406 6 C3 -4.3390 -0.7860 -0.0140 C.ar 1 UNK -0.0082 7 C4 -4.2980 -2.1650 0.1930 C.ar 1 UNK -0.0006 8 C5 -3.0820 -2.8450 0.1280 C.ar 1 UNK 0.0001 9 C6 -1.9060 -2.1460 -0.1450 C.ar 1 UNK 0.0040 10 H -3.2110 1.0000 -0.4480 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 4 5 ar 5 4 9 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00048_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4370 -0.7680 -0.6580 C.ar 1 UNK 0.0489 2 C1 -5.9800 0.2760 0.0630 C.ar 1 UNK -0.0406 3 C2 -7.3460 0.2660 0.3430 C.ar 1 UNK -0.0082 4 C3 -8.1420 -0.7890 -0.1040 C.ar 1 UNK -0.0006 5 C4 -7.5720 -1.8330 -0.8310 C.ar 1 UNK 0.0001 6 C5 -6.2050 -1.8230 -1.1110 C.ar 1 UNK 0.0040 7 O -3.6190 -0.2530 -2.0140 O.2 1 UNK -0.2667 8 C6 -3.9860 -0.7970 -0.9790 C.2 1 UNK 0.2836 9 N -3.1740 -1.4350 -0.0310 N.am 1 UNK -0.0837 10 H -5.3710 1.1180 0.4250 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am @MOLECULE FDBF00048_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -6.3680 1.2760 -0.0290 N.am 1 UNK -0.2301 2 C -7.0520 2.2600 0.5860 C.2 1 UNK 0.2614 3 O -8.0990 2.0580 1.1820 O.2 1 UNK -0.2686 4 C1 -7.1830 4.7140 1.1650 C.ar 1 UNK 0.0046 5 C2 -6.6620 6.0100 1.1280 C.ar 1 UNK 0.0001 6 C3 -5.4590 6.2610 0.4630 C.ar 1 UNK 0.0000 7 C4 -4.7800 5.2170 -0.1700 C.ar 1 UNK 0.0001 8 C5 -5.3040 3.9220 -0.1340 C.ar 1 UNK 0.0046 9 C6 -6.5020 3.6660 0.5380 C.ar 1 UNK 0.0548 10 H -6.7470 0.2440 0.0190 H 1 UNK 0.1731 @BOND 1 1 10 1 2 1 2 am 3 2 9 1 4 2 3 2 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00048_H_9 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.7180 1.8790 -2.0980 C.ar 1 UNK -0.0082 2 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK -0.0006 3 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK 0.0001 4 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK 0.0040 5 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0489 6 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK -0.0406 7 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2836 8 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.0837 9 O -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2667 10 H -6.5350 1.9320 -1.9230 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 10 1 9 7 8 am 10 7 9 2 @MOLECULE FDBF00051_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0214 2 N 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.2271 3 C1 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0756 4 C2 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.1150 5 N1 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2212 6 C3 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.1986 7 H 5.3470 -1.4050 -0.4300 H 1 UNK 0.0378 @BOND 1 1 7 1 2 1 3 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF00051_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.9740 0.8240 -0.6810 N.ar 1 UNK -0.2275 2 C 3.9090 0.8390 0.1740 C.ar 1 UNK 0.0708 3 C1 3.4380 -0.4380 0.1400 C.ar 1 UNK 0.0520 4 N1 4.1570 -1.2410 -0.6920 N.ar 1 UNK -0.2313 5 C2 5.0840 -0.4450 -1.1770 C.ar 1 UNK 0.1980 6 C3 3.4930 2.0500 0.8980 C.3 1 UNK 0.0531 7 H 2.5820 -0.8560 0.6900 H 1 UNK 0.0849 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 3 7 1 7 4 5 ar @MOLECULE FDBF00051_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.4230 -1.7260 -0.0320 N.ar 1 UNK -0.2313 2 C 3.4230 -0.4040 0.2700 C.ar 1 UNK 0.0520 3 C1 4.2440 0.3300 -0.5180 C.ar 1 UNK 0.0708 4 N1 4.7910 -0.5920 -1.3640 N.ar 1 UNK -0.2275 5 C2 4.2680 -1.8120 -1.0340 C.ar 1 UNK 0.1980 6 C3 4.5800 1.7610 -0.5830 C.3 1 UNK 0.0531 7 H 2.7870 -0.0430 1.0920 H 1 UNK 0.0849 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 3 6 1 7 4 5 ar @MOLECULE FDBF00051_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.6990 1.4310 0.6780 N.ar 1 UNK -0.3340 2 C 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0885 3 C1 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0780 4 N1 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2285 5 C2 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1747 6 C3 3.6000 4.9430 1.5670 C.3 1 UNK 0.0537 7 H 3.3210 0.4250 0.4470 H 1 UNK 0.1675 @BOND 1 1 7 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 6 1 7 4 5 ar @MOLECULE FDBF00054_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5770 0.5190 -1.7560 S.3 1 UNK -0.2025 2 C 2.8320 2.2740 -2.1060 C.3 1 UNK 0.0550 3 C1 1.8960 0.7440 -0.0890 C.3 1 UNK 0.0550 4 H 3.6080 0.3040 -1.4380 H 1 UNK 0.0925 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 @MOLECULE FDBF00054_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5770 0.5190 -1.7560 S.3 1 UNK -0.1821 2 C 2.8320 2.2740 -2.1060 C.3 1 UNK 0.0586 3 C1 1.8960 0.7440 -0.0890 C.3 1 UNK 0.0222 4 C2 4.2710 0.1650 -1.2340 C.3 1 UNK 0.0586 5 H 0.9790 1.3510 -0.1090 H 1 UNK 0.0426 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 3 5 1 @MOLECULE FDBF00054_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2660 0.4220 -1.1210 C.3 1 UNK 0.0317 2 S 2.2860 0.9700 0.2800 S.3 1 UNK -0.1439 3 C1 3.2620 -0.5350 0.4960 C.3 1 UNK 0.0688 4 H 0.6550 -0.4640 -0.8910 H 1 UNK 0.0434 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 @MOLECULE FDBF00054_H_4 2 1 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.1137 2 H 13.9260 -8.9960 1.4260 H 1 UNK 0.1137 @BOND 1 1 2 1 @MOLECULE FDBF00056_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5770 0.5190 -1.7560 S.3 1 UNK -0.2009 2 C 2.8320 2.2740 -2.1060 C.3 1 UNK 0.0550 3 O -0.3820 0.9090 -0.8820 O.3 1 UNK -0.3499 4 C1 0.6310 1.5820 -0.1160 C.3 1 UNK 0.1579 5 C2 0.0170 1.7960 1.2560 C.3 1 UNK 0.2123 6 O1 0.6580 2.8300 1.9710 O.3 1 UNK -0.2177 7 C3 -1.4300 2.1020 0.9180 C.3 1 UNK 0.2139 8 O2 -1.6050 3.4810 0.5970 O.3 1 UNK -0.2176 9 C4 -1.6720 1.2580 -0.3350 C.3 1 UNK 0.1776 10 C5 1.8960 0.7440 -0.0890 C.3 1 UNK 0.0767 11 H 3.6080 0.3040 -1.4380 H 1 UNK 0.0926 @BOND 1 1 2 1 2 1 11 1 3 1 10 1 4 3 9 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 9 1 11 7 8 1 @MOLECULE FDBF00056_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5770 0.5190 -1.7560 S.3 1 UNK -0.1753 2 C 2.8320 2.2740 -2.1060 C.3 1 UNK 0.0590 3 O -0.3820 0.9090 -0.8820 O.3 1 UNK -0.3566 4 C1 0.6310 1.5820 -0.1160 C.3 1 UNK 0.1576 5 C2 0.0170 1.7960 1.2560 C.3 1 UNK 0.2119 6 O1 0.6580 2.8300 1.9710 O.3 1 UNK -0.2177 7 C3 -1.4300 2.1020 0.9180 C.3 1 UNK 0.2074 8 O2 -1.6050 3.4810 0.5970 O.3 1 UNK -0.2181 9 C4 -1.6720 1.2580 -0.3350 C.3 1 UNK 0.1268 10 C5 1.8960 0.7440 -0.0890 C.3 1 UNK 0.0804 11 C6 4.2710 0.1650 -1.2340 C.3 1 UNK 0.0590 12 H -2.2490 0.3410 -0.1440 H 1 UNK 0.0655 @BOND 1 1 2 1 2 1 11 1 3 1 10 1 4 3 9 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 9 1 11 7 8 1 12 9 12 1 @MOLECULE FDBF00056_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5770 0.5190 -1.7560 S.3 1 UNK -0.1805 2 C 2.8320 2.2740 -2.1060 C.3 1 UNK 0.0587 3 O -0.3820 0.9090 -0.8820 O.3 1 UNK -0.3499 4 C1 0.6310 1.5820 -0.1160 C.3 1 UNK 0.1581 5 C2 0.0170 1.7960 1.2560 C.3 1 UNK 0.2123 6 O1 0.6580 2.8300 1.9710 O.3 1 UNK -0.2177 7 C3 -1.4300 2.1020 0.9180 C.3 1 UNK 0.2139 8 O2 -1.6050 3.4810 0.5970 O.3 1 UNK -0.2176 9 C4 -1.6720 1.2580 -0.3350 C.3 1 UNK 0.1776 10 C5 1.8960 0.7440 -0.0890 C.3 1 UNK 0.0801 11 C6 4.2710 0.1650 -1.2340 C.3 1 UNK 0.0223 12 H 4.3830 -0.9010 -0.9840 H 1 UNK 0.0426 @BOND 1 1 2 1 2 1 11 1 3 1 10 1 4 3 9 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 9 1 11 7 8 1 12 11 12 1 @MOLECULE FDBF00057_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1445 2 C 2.4710 0.7700 0.2440 C.3 1 UNK 0.0257 3 C1 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0071 4 C2 3.0760 3.4440 0.2950 C.3 1 UNK 0.0688 5 H 1.6280 0.7670 0.9510 H 1 UNK 0.0429 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 2 5 1 @MOLECULE FDBF00057_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1397 2 C 2.4710 0.7700 0.2440 C.3 1 UNK 0.0531 3 C1 2.6360 -0.4980 -0.6420 C.3 1 UNK -0.0147 4 C2 3.0760 3.4440 0.2950 C.3 1 UNK 0.0692 5 H 2.8840 -1.4090 -0.0770 H 1 UNK 0.0321 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 5 1 @MOLECULE FDBF00057_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -3.0760 0.6510 C.3 1 UNK 0.0573 2 C1 1.0900 -2.2940 -0.5170 C.3 1 UNK 0.0316 3 S 0.2980 -2.2630 1.1070 S.3 1 UNK -0.1449 4 C2 -2.2110 -2.1380 -0.0870 C.3 1 UNK 0.0125 5 H 2.0890 -1.8360 -0.4870 H 1 UNK 0.0434 @BOND 1 1 4 1 2 1 3 1 3 2 5 1 4 2 3 1 @MOLECULE FDBF00065_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3440 0.0890 -1.3860 O.3 1 UNK -0.2249 2 C -1.6060 0.4590 -0.0330 C.3 1 UNK 0.1636 3 O1 -3.8930 -0.2040 -0.3330 O.3 1 UNK -0.2180 4 C1 -2.7460 -0.4080 0.4860 C.3 1 UNK 0.2104 5 H -0.6900 0.3160 0.5590 H 1 UNK 0.0689 @BOND 1 1 2 1 2 2 4 1 3 2 5 1 4 3 4 1 @MOLECULE FDBF00065_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0690 -1.3430 1.0030 C.3 1 UNK 0.1728 2 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.3793 3 O1 -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.2176 4 C1 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.2137 5 H -1.3090 -1.5570 -0.2230 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 3 4 1 @MOLECULE FDBF00065_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4170 3.9350 -0.2310 O.3 1 UNK -0.2176 2 C 1.8930 2.6330 0.0930 C.3 1 UNK 0.2137 3 O1 1.3180 0.3090 0.0340 O.3 1 UNK -0.3793 4 C1 0.8050 1.6150 -0.2320 C.3 1 UNK 0.1728 5 H 2.2450 0.1220 -0.5280 H 1 UNK 0.2105 @BOND 1 1 2 1 2 2 4 1 3 3 5 1 4 3 4 1 @MOLECULE FDBF00066_H_10 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0150 0.2880 -0.0510 N.4 1 UNK 0.3830 2 C 2.6910 -0.3130 1.1730 C.3 1 UNK -0.0964 3 C1 2.0460 -0.7180 -1.1930 C.3 1 UNK -0.0964 4 C2 2.7540 1.5520 -0.4690 C.3 1 UNK -0.0964 5 C3 0.5710 0.6320 0.2840 C.3 1 UNK -0.1006 6 H 0.0160 -0.2620 0.6040 H 1 UNK 0.0068 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 2 1 5 5 6 1 @MOLECULE FDBF00066_H_11 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.3250 1.6260 -0.7580 N.3 1 UNK -0.2743 2 C -4.5210 2.9420 0.0060 C.3 1 UNK 0.0894 3 C1 -5.2830 1.6190 -1.9560 C.3 1 UNK 0.0894 4 C2 -2.8880 1.5910 -1.2920 C.3 1 UNK 0.0460 5 H -2.1880 1.5990 -0.4440 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 4 5 1 @MOLECULE FDBF00066_H_12 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 14.0890 20.3630 0.1090 N.4 1 UNK 0.3827 2 C 14.4860 21.0680 -1.0970 C.3 1 UNK -0.1009 3 C1 15.1530 20.4980 1.0880 C.3 1 UNK -0.1009 4 C2 12.8860 20.9860 0.6380 C.3 1 UNK -0.1009 5 H 13.9420 19.2990 -0.1240 H 1 UNK -0.0800 @BOND 1 1 2 1 2 1 5 1 3 1 4 1 4 1 3 1 @MOLECULE FDBF00066_H_13 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.2630 -7.8650 0.3520 C.3 1 UNK 0.0460 2 N 16.4640 -7.5790 -0.4490 N.3 1 UNK -0.2743 3 C1 16.4850 -8.3820 -1.6810 C.3 1 UNK 0.0894 4 C2 16.5620 -6.1480 -0.7710 C.3 1 UNK 0.0894 5 H 14.3400 -7.6180 -0.1930 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 1 @MOLECULE FDBF00066_H_14 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK 0.0460 2 N 1.0910 1.0920 -0.8070 N.3 1 UNK -0.2743 3 C1 -0.2740 1.6150 -0.7700 C.3 1 UNK 0.0894 4 C2 1.3590 0.4560 -2.0970 C.3 1 UNK 0.0894 5 H 0.5950 -0.6910 0.1810 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 5 1 3 2 4 1 4 2 3 1 @MOLECULE FDBF00066_H_15 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2211 2 C 7.1160 3.3130 -0.8310 C.3 1 UNK 0.1071 3 C1 9.3310 3.8590 -0.1120 C.3 1 UNK 0.0630 4 H 9.1720 4.9250 -0.3330 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 @MOLECULE FDBF00066_H_16 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8080 -0.4190 0.2390 N.3 1 UNK -0.2743 2 C 1.6440 -1.6380 -0.6580 C.3 1 UNK 0.0894 3 C1 3.1250 -0.5200 0.9950 C.3 1 UNK 0.0894 4 C2 0.6560 -0.3610 1.2320 C.3 1 UNK 0.0460 5 H -0.3290 -0.2880 0.7460 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 @MOLECULE FDBF00066_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8810 -0.0260 0.0000 N.4 1 UNK 0.3830 2 C -1.0020 0.8120 -1.2650 C.3 1 UNK -0.0964 3 C1 -1.9660 -1.0930 0.0070 C.3 1 UNK -0.0964 4 C2 -1.0440 0.8710 1.2190 C.3 1 UNK -0.0964 5 C3 0.4860 -0.6930 0.0390 C.3 1 UNK -0.1006 6 H 1.2680 0.0810 0.0110 H 1 UNK 0.0068 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 1 4 1 5 5 6 1 @MOLECULE FDBF00066_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8810 -0.0260 0.0000 N.4 1 UNK 0.3827 2 C -1.0020 0.8120 -1.2650 C.3 1 UNK -0.1009 3 C1 -1.9660 -1.0930 0.0070 C.3 1 UNK -0.1009 4 C2 -1.0440 0.8710 1.2190 C.3 1 UNK -0.1009 5 H 0.1070 -0.5080 0.0280 H 1 UNK -0.0800 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 1 4 1 @MOLECULE FDBF00066_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1080 0.3680 -0.0220 N.3 1 UNK -0.2211 2 C 4.2960 -0.4740 0.0000 C.3 1 UNK 0.0630 3 C1 1.8960 -0.4430 -0.0280 C.3 1 UNK 0.1071 4 H 5.2210 0.1200 0.0110 H 1 UNK 0.0510 @BOND 1 1 3 1 2 1 2 1 3 2 4 1 @MOLECULE FDBF00066_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6470 -1.3080 0.6670 C.3 1 UNK 0.0460 2 N -2.3970 -2.3620 0.0090 N.3 1 UNK -0.2743 3 C1 -2.4470 -3.5660 0.8430 C.3 1 UNK 0.0894 4 C2 -1.8140 -2.6790 -1.2980 C.3 1 UNK 0.0894 5 H -1.6120 -0.4060 0.0380 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 5 1 3 2 4 1 4 2 3 1 @MOLECULE FDBF00066_H_5 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3970 -2.3620 0.0090 N.3 1 UNK -0.2952 2 C -2.4470 -3.5660 0.8430 C.3 1 UNK 0.0859 3 C1 -1.8140 -2.6790 -1.2980 C.3 1 UNK 0.0859 4 H -1.8290 -1.5630 0.5080 H 1 UNK 0.1233 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 @MOLECULE FDBF00066_H_6 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9440 3.1140 -0.1220 C.3 1 UNK 0.0460 2 N -3.8290 1.9740 -0.3590 N.3 1 UNK -0.2743 3 C1 -4.8140 2.2980 -1.3910 C.3 1 UNK 0.0894 4 C2 -4.4980 1.5800 0.8800 C.3 1 UNK 0.0894 5 H -1.9990 2.7840 0.3340 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 1 @MOLECULE FDBF00066_H_7 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.2760 -0.1700 -0.2600 N.3 1 UNK -0.2952 2 C -5.1710 0.7080 -1.1450 C.3 1 UNK 0.0859 3 C1 -2.8420 0.0620 -0.5660 C.3 1 UNK 0.0859 4 H -4.5480 -1.2210 -0.4350 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 @MOLECULE FDBF00066_H_8 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.2760 -0.1700 -0.2600 N.3 1 UNK -0.2211 2 C -5.1710 0.7080 -1.1450 C.3 1 UNK 0.1071 3 C1 -2.8420 0.0620 -0.5660 C.3 1 UNK 0.0630 4 H -2.2240 -0.5610 0.0960 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 @MOLECULE FDBF00066_H_9 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6780 1.3220 0.5010 C.3 1 UNK 0.1071 2 C1 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0630 3 N 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2211 4 H 0.5930 -0.3350 0.8050 H 1 UNK 0.0510 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 @MOLECULE FDBF00075_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1180 4.4960 -2.1320 C.3 1 UNK 0.0303 2 C1 -2.5900 4.3210 -1.8910 C.2 1 UNK -0.0307 3 C2 -3.1450 4.6250 -0.7130 C.2 1 UNK -0.0353 4 C3 -4.6180 4.4430 -0.4770 C.3 1 UNK -0.0005 5 H -4.7840 3.6610 0.2790 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 @MOLECULE FDBF00075_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK -0.0005 2 C1 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0353 3 C2 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0307 4 C3 -3.8920 -0.3670 0.3290 C.3 1 UNK 0.0303 5 H -2.0930 3.0290 0.6560 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 3 4 1 @MOLECULE FDBF00075_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK 0.0303 2 C1 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0307 3 C2 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0353 4 C3 -3.8920 -0.3670 0.3290 C.3 1 UNK -0.0005 5 H -3.8080 -1.3480 -0.1610 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 @MOLECULE FDBF00075_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8680 1.5270 0.2670 C.2 1 UNK -0.0383 2 C1 -3.0850 1.0320 0.5650 C.2 1 UNK -0.0711 3 C2 -3.3680 0.5010 1.9460 C.3 1 UNK 0.0216 4 C3 -0.6700 1.6370 1.1690 C.3 1 UNK 0.0297 5 H -3.9230 0.9580 -0.1450 H 1 UNK 0.0581 @BOND 1 1 2 2 2 1 4 1 3 2 5 1 4 2 3 1 @MOLECULE FDBF00076_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0571 2 C1 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0303 3 C2 -3.8920 -0.3670 0.3290 C.3 1 UNK 0.0513 4 C3 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0215 5 C4 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.0046 6 H -3.2720 2.4300 0.4310 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 2 @MOLECULE FDBF00080_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5000 -3.9920 0.1110 C.3 1 UNK 0.0257 2 C1 1.8070 -3.5600 -0.5360 C.3 1 UNK 0.0050 3 C2 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0571 4 C3 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.0303 5 C4 -1.2730 -1.6260 -0.4550 C.3 1 UNK 0.0510 6 C5 -0.7330 -1.9590 0.9050 C.2 1 UNK -0.0260 7 C6 0.0570 -3.0130 1.1570 C.2 1 UNK -0.0304 8 H -3.8610 -0.7240 0.1500 H 1 UNK 0.0621 @BOND 1 1 2 1 2 1 7 1 3 3 4 2 4 3 8 1 5 4 5 1 6 5 6 1 7 6 7 2 @MOLECULE FDBF00080_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8520 -0.9460 1.9740 C.3 1 UNK 0.0517 2 C1 0.4450 -1.5980 1.7450 C.2 1 UNK -0.0307 3 C2 1.3790 -0.6610 1.9670 C.2 1 UNK -0.0260 4 C3 0.2340 -3.5150 0.1160 C.3 1 UNK -0.0217 5 C4 4.1250 1.1370 1.4130 C.2 1 UNK -0.0046 6 C5 3.6300 0.2880 2.3270 C.2 1 UNK -0.0214 7 C6 0.7580 -3.0420 1.4770 C.3 1 UNK 0.0212 8 H 0.6730 -2.9650 -0.7300 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 6 1 3 2 7 1 4 2 3 2 5 4 8 1 6 4 7 1 7 5 6 2 @MOLECULE FDBF00085_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK 0.0254 2 C1 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0350 3 C2 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0574 4 C3 0.7600 2.7870 0.0370 C.3 1 UNK 0.0000 5 C4 -0.6520 2.2000 0.1140 C.3 1 UNK 0.0003 6 C5 -1.6980 3.2040 0.6150 C.3 1 UNK 0.0046 7 H -3.9490 -0.0730 0.0610 H 1 UNK 0.0621 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 3 7 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF00085_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8580 1.5650 -0.9900 C.3 1 UNK -0.0042 2 C1 -1.9540 1.8040 0.0510 C.3 1 UNK -0.0264 3 C2 2.8720 2.7350 -1.4670 C.2 1 UNK -0.0261 4 C3 3.9240 2.2880 -0.7650 C.2 1 UNK -0.0049 5 C4 1.5630 2.0240 -1.6950 C.3 1 UNK 0.0260 6 C5 0.4410 2.3210 -0.6930 C.3 1 UNK 0.0043 7 H -2.8600 1.2280 -0.1880 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 2 1 3 2 7 1 4 3 5 1 5 3 4 2 6 5 6 1 @MOLECULE FDBF00085_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0574 2 C1 -4.6440 2.4600 -0.0470 C.3 1 UNK 0.0214 3 C2 -4.5670 3.7210 -0.9180 C.3 1 UNK 0.0047 4 C3 -3.6260 2.5060 1.1110 C.2 1 UNK -0.0354 5 C4 -4.4180 -0.1430 -0.2450 C.3 1 UNK 0.0003 6 C5 -4.4290 1.2220 -0.9480 C.3 1 UNK 0.0043 7 C6 -4.1330 -1.3150 -1.1900 C.3 1 UNK 0.0000 8 H -1.4250 2.5620 1.5300 H 1 UNK 0.0621 @BOND 1 1 4 2 2 1 8 1 3 2 6 1 4 2 3 1 5 2 4 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF00085_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0350 2 C1 -1.1390 2.5590 1.8560 C.2 1 UNK -0.0574 3 C2 -4.6440 2.4600 -0.0470 C.3 1 UNK 0.0043 4 C3 -4.5670 3.7210 -0.9180 C.3 1 UNK 0.0003 5 C4 -3.6260 2.5060 1.1110 C.3 1 UNK 0.0254 6 C5 -4.4180 -0.1430 -0.2450 C.3 1 UNK 0.0000 7 C6 -4.4290 1.2220 -0.9480 C.3 1 UNK 0.0003 8 H -0.0790 2.5460 1.5630 H 1 UNK 0.0621 @BOND 1 1 5 1 2 1 2 2 3 2 8 1 4 3 7 1 5 3 4 1 6 3 5 1 7 6 7 1 @MOLECULE FDBF00088_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.5055 2 C 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0217 3 C1 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0012 4 C2 -0.3180 -1.7510 0.9490 C.ar 1 UNK 0.0363 5 C3 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1337 6 C4 -0.3750 -1.1960 -1.4020 C.ar 1 UNK 0.0363 7 C5 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0012 8 C6 3.2240 -1.1630 -0.2410 C.3 1 UNK 0.0310 9 H -2.9180 -1.4130 0.7250 H 1 UNK 0.2922 @BOND 1 1 5 1 2 1 9 1 3 2 7 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00088_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0002 2 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.2866 3 C1 -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0262 4 C2 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0013 5 C3 0.5870 2.0440 -1.2120 C.ar 1 UNK 0.0417 6 C4 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1957 7 C5 0.0720 1.7870 1.1350 C.ar 1 UNK 0.0417 8 C6 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0013 9 H -3.6740 1.4310 -0.9710 H 1 UNK 0.0361 @BOND 1 1 9 1 2 1 3 1 3 2 6 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00088_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9660 -0.8520 -1.0480 C.3 1 UNK 0.0002 2 O 4.2860 0.5110 0.4960 O.3 1 UNK -0.2866 3 C1 3.0190 0.1810 0.1240 C.ar 1 UNK 0.1957 4 C2 2.2300 1.1090 -0.5560 C.ar 1 UNK 0.0417 5 C3 0.9310 0.7720 -0.9370 C.ar 1 UNK -0.0013 6 C4 0.4420 -0.4860 -0.6330 C.ar 1 UNK -0.0262 7 C5 1.2120 -1.4190 0.0400 C.ar 1 UNK -0.0013 8 C6 2.5100 -1.0830 0.4220 C.ar 1 UNK 0.0417 9 H -1.7510 -0.6240 -0.3110 H 1 UNK 0.0361 @BOND 1 1 6 1 2 1 9 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00088_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1510 0.7330 2.0980 O.3 1 UNK -0.2872 2 C -2.5560 -0.1590 1.1520 C.ar 1 UNK 0.1879 3 C1 -1.7280 -0.5520 0.1200 C.ar 1 UNK -0.0063 4 C2 -2.1300 -1.4560 -0.8410 C.ar 1 UNK -0.0094 5 C3 -3.4160 -1.9920 -0.7680 C.ar 1 UNK -0.0222 6 C4 -4.2720 -1.6110 0.2660 C.ar 1 UNK -0.0010 7 C5 -3.8420 -0.6940 1.2250 C.ar 1 UNK 0.0411 8 C6 -3.8770 -2.9720 -1.7930 C.3 1 UNK 0.0310 9 H -0.7120 -0.1360 0.0500 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00088_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0002 2 C1 11.2850 -4.2510 0.1560 C.ar 1 UNK -0.0262 3 C2 11.9470 -4.4330 -1.0610 C.ar 1 UNK -0.0013 4 C3 13.2590 -4.9130 -1.0770 C.ar 1 UNK 0.0417 5 C4 13.9300 -5.1860 0.1200 C.ar 1 UNK 0.1957 6 C5 13.2770 -4.9730 1.3360 C.ar 1 UNK 0.0417 7 C6 11.9590 -4.5140 1.3540 C.ar 1 UNK -0.0013 8 O 15.2410 -5.6670 0.1190 O.3 1 UNK -0.2866 9 H 9.2600 -4.0950 -0.6790 H 1 UNK 0.0361 @BOND 1 1 9 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00088_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1640 -0.7350 -0.7570 O.3 1 UNK -0.5055 2 C -0.4270 2.2570 -1.4230 C.3 1 UNK 0.0310 3 C1 -1.6980 1.4540 -1.2450 C.ar 1 UNK -0.0217 4 C2 -2.8030 2.0580 -0.6710 C.ar 1 UNK -0.0012 5 C3 -3.9740 1.3180 -0.5060 C.ar 1 UNK 0.0363 6 C4 -4.0210 -0.0140 -0.9170 C.ar 1 UNK 0.1337 7 C5 -2.8970 -0.6060 -1.4940 C.ar 1 UNK 0.0363 8 C6 -1.7260 0.1340 -1.6590 C.ar 1 UNK -0.0012 9 H -5.5390 -0.8570 0.2700 H 1 UNK 0.2922 @BOND 1 1 6 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00088_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0417 2 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK -0.0016 3 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0294 4 C3 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0304 5 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0458 6 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0334 7 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.1951 8 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.2866 9 H 20.7940 -11.3760 -0.0460 H 1 UNK 0.0628 @BOND 1 1 7 ar 2 1 2 ar 3 2 3 ar 4 3 5 ar 5 3 4 1 6 5 6 ar 7 5 9 1 8 6 7 ar 9 7 8 1 @MOLECULE FDBF00091_H_10 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.2235 2 C -0.8150 -0.8220 0.0290 C.3 1 UNK 0.1479 3 C1 -0.1780 0.5330 0.6060 C.3 1 UNK 0.0066 4 C2 0.0210 -2.0490 0.5690 C.3 1 UNK 0.0351 5 H 0.9200 0.6040 0.5820 H 1 UNK 0.0338 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 3 5 1 @MOLECULE FDBF00091_H_11 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.3845 2 C 23.9590 -7.9080 -0.9330 C.3 1 UNK 0.1107 3 C1 24.5420 -8.4920 0.3690 C.3 1 UNK 0.0317 4 C2 24.9560 -6.8910 -1.5160 C.3 1 UNK 0.0317 5 H 21.8810 -7.8950 -0.3560 H 1 UNK 0.2103 @BOND 1 1 2 1 2 1 5 1 3 2 4 1 4 2 3 1 @MOLECULE FDBF00091_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4260 3.4200 -0.0480 C.3 1 UNK 0.0066 2 C1 6.9160 3.4200 1.4090 C.3 1 UNK 0.1479 3 O 7.1250 4.6970 2.0160 O.3 1 UNK -0.2235 4 C2 5.4210 3.0490 1.4670 C.3 1 UNK 0.0351 5 H 7.3090 2.4180 -0.4870 H 1 UNK 0.0338 @BOND 1 1 5 1 2 1 2 1 3 2 4 1 4 2 3 1 @MOLECULE FDBF00091_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.5800 1.9690 0.3110 O.3 1 UNK -0.2260 2 C 7.5110 1.0830 0.6680 C.3 1 UNK 0.1229 3 C1 6.7650 1.7450 1.8270 C.3 1 UNK 0.0326 4 C2 8.1360 -0.2370 1.1240 C.3 1 UNK 0.0326 5 C3 6.6190 0.9140 -0.5800 C.3 1 UNK 0.0042 6 H 5.7370 0.2700 -0.4480 H 1 UNK 0.0337 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 2 3 1 5 5 6 1 @MOLECULE FDBF00091_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.5800 1.9690 0.3110 O.3 1 UNK -0.2299 2 C 7.5110 1.0830 0.6680 C.3 1 UNK 0.1087 3 C1 6.7650 1.7450 1.8270 C.3 1 UNK 0.0286 4 C2 8.1360 -0.2370 1.1240 C.3 1 UNK 0.0286 5 H 6.8750 0.9620 -0.2220 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 2 3 1 @MOLECULE FDBF00091_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2120 -0.9590 -1.3610 C.3 1 UNK 0.0066 2 C1 -1.7430 -1.2620 -0.6170 C.3 1 UNK 0.0351 3 O -2.5200 -1.8870 -2.8010 O.3 1 UNK -0.2235 4 C2 -2.7260 -0.9400 -1.7500 C.3 1 UNK 0.1479 5 H -4.4930 -0.2650 -0.5560 H 1 UNK 0.0338 @BOND 1 1 4 1 2 1 5 1 3 2 4 1 4 3 4 1 @MOLECULE FDBF00091_H_5 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1580 -2.0200 -0.4450 O.3 1 UNK -0.2235 2 C -3.5570 -1.0930 0.4630 C.3 1 UNK 0.1479 3 C1 -2.1590 -1.5960 0.8170 C.3 1 UNK 0.0066 4 C2 -3.5550 0.2880 -0.1950 C.3 1 UNK 0.0351 5 H -1.5690 -1.6860 -0.1070 H 1 UNK 0.0338 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 3 5 1 @MOLECULE FDBF00091_H_6 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4220 -2.0570 -0.0340 C.3 1 UNK 0.1107 2 C1 -2.5580 -2.8390 0.6110 C.3 1 UNK 0.0317 3 O -1.7500 -0.6770 0.0610 O.3 1 UNK -0.3845 4 C2 -0.0970 -2.3290 0.6840 C.3 1 UNK 0.0317 5 H -2.6930 -0.4500 -0.4570 H 1 UNK 0.2103 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 3 5 1 @MOLECULE FDBF00091_H_7 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9240 -0.2180 -0.6920 C.3 1 UNK 0.0066 2 C1 1.4950 -2.2680 -0.1620 C.3 1 UNK 0.0351 3 O 2.7600 -2.0790 -2.1970 O.3 1 UNK -0.2235 4 C2 2.7730 -1.7370 -0.8080 C.3 1 UNK 0.1479 5 H 2.9890 0.1110 0.3560 H 1 UNK 0.0338 @BOND 1 1 4 1 2 1 5 1 3 2 4 1 4 3 4 1 @MOLECULE FDBF00091_H_8 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1470 4.3300 0.8820 O.3 1 UNK -0.2235 2 C 6.3880 2.9210 0.8890 C.3 1 UNK 0.1479 3 C1 5.3310 2.2270 1.7690 C.3 1 UNK 0.0351 4 C2 6.3100 2.3850 -0.5530 C.3 1 UNK 0.0066 5 H 6.3980 1.2880 -0.5490 H 1 UNK 0.0338 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 4 5 1 @MOLECULE FDBF00091_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2260 2 C 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1229 3 C1 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0326 4 C2 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0042 5 C3 2.0350 -2.9650 0.2240 C.3 1 UNK 0.0326 6 H 3.9860 -1.0130 0.6450 H 1 UNK 0.0337 @BOND 1 1 2 1 2 2 5 1 3 2 3 1 4 2 4 1 5 4 6 1 @MOLECULE FDBF00092_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.7490 2.9250 -2.1520 O.3 1 UNK -0.2183 2 C 12.9320 1.9260 -1.1510 C.3 1 UNK 0.1734 3 C1 12.0150 2.2350 0.0380 C.3 1 UNK 0.0375 4 C2 11.7530 1.0020 0.9330 C.3 1 UNK 0.0026 5 C3 11.1330 -0.1450 0.0580 C.3 1 UNK -0.0041 6 C4 11.9020 -0.3660 -1.2390 C.2 1 UNK -0.0500 7 C5 12.6980 0.5800 -1.7700 C.2 1 UNK -0.0027 8 C6 11.7420 -1.7080 -1.8980 C.3 1 UNK 0.0258 9 C7 13.0760 0.5160 1.5740 C.3 1 UNK 0.0001 10 C8 10.8200 1.4120 2.0930 C.3 1 UNK 0.0001 11 H 10.0700 0.0170 -0.1740 H 1 UNK 0.0358 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 4 10 1 8 5 6 1 9 5 11 1 10 6 8 1 11 6 7 2 @MOLECULE FDBF00095_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9540 -0.5760 0.2830 C.3 1 UNK 0.1382 2 O -1.6060 -2.5620 1.5040 O.2 1 UNK -0.2868 3 C1 -1.9080 -1.6760 0.7080 C.2 1 UNK 0.2244 4 O1 -2.6380 1.6000 1.2080 O.2 1 UNK -0.2733 5 C2 -2.4940 1.3600 0.0120 C.2 1 UNK 0.2419 6 N -1.7140 0.3460 -0.5230 N.am 1 UNK -0.2035 7 C3 -3.1600 2.1920 -1.0510 C.3 1 UNK 0.0964 8 H -0.0720 -0.9820 -0.2340 H 1 UNK 0.0626 @BOND 1 1 6 1 2 1 8 1 3 1 3 1 4 2 3 2 5 4 5 2 6 5 7 1 7 5 6 am @MOLECULE FDBF00096_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1770 -1.9470 -1.5360 O.3 1 UNK -0.2272 2 C 0.2770 -1.1430 -0.4380 C.3 1 UNK 0.1385 3 C1 -0.9540 -0.5760 0.2830 C.3 1 UNK 0.1007 4 O1 -1.6060 -2.5620 1.5040 O.2 1 UNK -0.2882 5 C2 -1.9080 -1.6760 0.7080 C.2 1 UNK 0.2097 6 H 0.9730 -0.3900 -0.8370 H 1 UNK 0.0666 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 5 1 5 4 5 2 @MOLECULE FDBF00096_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1770 -1.9470 -1.5360 O.3 1 UNK -0.2203 2 C 0.2770 -1.1430 -0.4380 C.3 1 UNK 0.1856 3 C1 -0.9540 -0.5760 0.2830 C.3 1 UNK 0.0758 4 O1 -1.6060 -2.5620 1.5040 O.2 1 UNK -0.2886 5 C2 -1.9080 -1.6760 0.7080 C.2 1 UNK 0.2054 6 H -1.5340 0.1280 -0.3320 H 1 UNK 0.0421 @BOND 1 1 2 1 2 2 3 1 3 3 6 1 4 3 5 1 5 4 5 2 @MOLECULE FDBF00097_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1770 -1.9470 -1.5360 O.3 1 UNK -0.2203 2 C 0.2770 -1.1430 -0.4380 C.3 1 UNK 0.1859 3 O1 2.2520 -0.7910 -1.7480 O.3 1 UNK -0.2250 4 C1 1.2530 -0.0880 -0.9980 C.3 1 UNK 0.1614 5 C2 -0.9540 -0.5760 0.2830 C.3 1 UNK 0.1073 6 O2 -1.6060 -2.5620 1.5040 O.2 1 UNK -0.2882 7 C3 -1.9080 -1.6760 0.7080 C.2 1 UNK 0.2101 8 H 1.7480 0.5460 -0.2480 H 1 UNK 0.0688 @BOND 1 1 2 1 2 2 4 1 3 2 5 1 4 3 4 1 5 4 8 1 6 5 7 1 7 6 7 2 @MOLECULE FDBF00097_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7940 -3.7240 -0.6450 O.2 1 UNK -0.2886 2 C -2.8070 -3.0380 -0.3950 C.2 1 UNK 0.2054 3 O1 -3.2870 -1.7660 2.1060 O.3 1 UNK -0.2202 4 C1 -3.7520 -1.1030 0.9210 C.3 1 UNK 0.1881 5 C2 -2.8570 -1.5280 -0.2500 C.3 1 UNK 0.0759 6 O2 -4.5460 0.6010 2.4070 O.3 1 UNK -0.2176 7 C3 -3.7800 0.4120 1.2090 C.3 1 UNK 0.2148 8 H -1.8160 -1.1840 -0.1510 H 1 UNK 0.0421 @BOND 1 1 2 2 2 2 5 1 3 3 4 1 4 4 5 1 5 4 7 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF00098_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9540 -0.5760 0.2830 C.3 1 UNK 0.0462 2 O -1.6060 -2.5620 1.5040 O.2 1 UNK -0.2887 3 C1 -1.9080 -1.6760 0.7080 C.2 1 UNK 0.2028 4 H -1.5340 0.1280 -0.3320 H 1 UNK 0.0396 @BOND 1 1 4 1 2 1 3 1 3 2 3 2 @MOLECULE FDBF00098_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6640 0.0160 0.4950 O.2 1 UNK -0.3004 2 C 4.9470 0.4410 -0.4090 C.2 1 UNK 0.1294 3 C1 5.3030 1.6840 -1.1790 C.3 1 UNK 0.0677 4 H 4.0160 -0.0690 -0.6970 H 1 UNK 0.1033 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 @MOLECULE FDBF00098_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4150 2.5490 0.4230 O.2 1 UNK -0.2887 2 C -0.5880 1.3820 0.0190 C.2 1 UNK 0.2028 3 C1 0.6130 0.5580 -0.4720 C.3 1 UNK 0.0462 4 H 1.5900 1.0630 -0.4900 H 1 UNK 0.0396 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 @MOLECULE FDBF00098_H_4 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0770 2.4610 -0.7020 O.2 1 UNK -0.2887 2 C 1.9620 1.2560 -0.4970 C.2 1 UNK 0.2028 3 C1 0.6130 0.5580 -0.4720 C.3 1 UNK 0.0462 4 H -0.2460 1.1470 -0.1200 H 1 UNK 0.0396 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 @MOLECULE FDBF00099_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2830 0.7850 -0.5580 C.3 1 UNK -0.0138 2 S -1.7510 -1.5090 -2.1180 S.3 1 UNK -0.0825 3 C1 -1.5870 0.3010 -1.9780 C.3 1 UNK 0.0642 4 H -0.3170 0.4140 -0.1860 H 1 UNK 0.0322 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF00099_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.1680 2 C 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0535 3 C1 1.1840 0.0660 0.7600 C.3 1 UNK 0.0122 4 H 1.7410 -3.4420 0.0620 H 1 UNK 0.1023 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 @MOLECULE FDBF00099_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0360 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK 0.0079 3 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.0877 4 H -1.5010 -1.7040 -0.2060 H 1 UNK 0.0438 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 @MOLECULE FDBF00099_H_4 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0642 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK -0.0138 3 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.0825 4 H 1.0240 -1.2340 0.4260 H 1 UNK 0.0322 @BOND 1 1 3 1 2 1 2 1 3 2 4 1 @MOLECULE FDBF00099_H_5 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1290 2.1670 0.1030 C.3 1 UNK -0.0138 2 C1 -1.1810 3.1070 -0.6320 C.3 1 UNK 0.0642 3 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.0825 4 H -2.4180 1.3140 -0.5290 H 1 UNK 0.0322 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF00100_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9630 0.7540 -0.0510 O.3 1 UNK -0.4490 2 C 0.3000 1.8460 0.4340 C.2 1 UNK 0.4177 3 O1 -0.0110 2.0370 1.6020 O.2 1 UNK -0.2376 4 C1 1.3100 -0.2380 0.9220 C.3 1 UNK 0.1484 5 C2 0.1670 -1.2420 1.0260 C.3 1 UNK 0.0426 6 H 2.2420 -0.7220 0.5950 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 6 1 5 4 5 1 @MOLECULE FDBF00100_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1680 2.2010 -0.2200 O.3 1 UNK -0.4511 2 C -2.9240 2.3620 0.3250 C.2 1 UNK 0.2950 3 O1 -2.6810 2.9100 1.3930 O.2 1 UNK -0.2546 4 C1 -5.2530 2.7310 0.5490 C.3 1 UNK 0.2083 5 C2 -6.5500 2.4730 -0.1860 C.3 1 UNK 0.0513 6 H -2.1750 1.9250 -0.3510 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 4 1 3 2 6 1 4 2 3 2 5 4 5 1 @MOLECULE FDBF00100_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3560 -0.8000 0.0240 C.3 1 UNK 0.0213 2 O 2.9800 -0.4120 -0.0330 O.3 1 UNK -0.4413 3 C1 1.8950 0.4180 -0.0750 C.2 1 UNK 0.4181 4 O1 1.9290 1.6400 -0.1060 O.2 1 UNK -0.2375 5 C2 4.2540 0.2400 -0.0240 C.3 1 UNK 0.2045 6 H 6.3320 -0.2940 0.0580 H 1 UNK 0.0350 @BOND 1 1 5 1 2 1 6 1 3 2 3 1 4 2 5 1 5 3 4 2 @MOLECULE FDBF00100_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4190 -1.5890 -0.5150 O.3 1 UNK -0.4490 2 C 1.9230 -1.0240 0.6140 C.2 1 UNK 0.4177 3 O1 1.6020 -1.2950 1.7610 O.2 1 UNK -0.2376 4 C1 0.0670 -2.0400 -0.4350 C.3 1 UNK 0.1484 5 C2 -0.2820 -2.6880 -1.7690 C.3 1 UNK 0.0426 6 H -0.5770 -1.1820 -0.1900 H 1 UNK 0.0778 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 4 5 1 5 4 6 1 @MOLECULE FDBF00100_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4413 2 C 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4181 3 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2375 4 C1 0.2920 0.0400 0.2560 C.3 1 UNK 0.2045 5 C2 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0213 6 H -1.7740 0.5350 1.0450 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 5 1 5 5 6 1 @MOLECULE FDBF00101_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9630 0.7540 -0.0510 O.3 1 UNK -0.4531 2 C 0.3000 1.8460 0.4340 C.2 1 UNK 0.3173 3 O1 -0.0110 2.0370 1.6020 O.2 1 UNK -0.2501 4 C1 1.3100 -0.2380 0.9220 C.3 1 UNK 0.1836 5 C2 0.0090 2.7890 -0.7110 C.3 1 UNK 0.1212 6 H 0.4850 -0.9620 0.9970 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 2 3 2 5 4 6 1 @MOLECULE FDBF00101_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3660 1.0280 -0.6570 C.3 1 UNK 0.0837 2 O -1.8340 2.9120 -0.4580 O.3 1 UNK -0.4446 3 C1 -1.0590 2.0400 0.2470 C.2 1 UNK 0.3128 4 O1 -0.9280 2.0360 1.4660 O.2 1 UNK -0.2505 5 C2 -2.5370 3.8860 0.3200 C.3 1 UNK 0.2556 6 H 0.3210 0.3720 -0.1010 H 1 UNK 0.0430 @BOND 1 1 6 1 2 1 3 1 3 2 3 1 4 2 5 1 5 3 4 2 @MOLECULE FDBF00101_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6360 -0.4230 -0.0880 C.3 1 UNK 0.0837 2 O 2.9800 -0.4120 -0.0330 O.3 1 UNK -0.4446 3 C1 1.8950 0.4180 -0.0750 C.2 1 UNK 0.3128 4 O1 1.9290 1.6400 -0.1060 O.2 1 UNK -0.2505 5 C2 4.2540 0.2400 -0.0240 C.3 1 UNK 0.2556 6 H -0.2810 0.1830 -0.1120 H 1 UNK 0.0430 @BOND 1 1 6 1 2 1 3 1 3 2 3 1 4 2 5 1 5 3 4 2 @MOLECULE FDBF00101_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1390 -2.6150 1.4980 C.3 1 UNK 0.1836 2 O 2.9210 -2.9420 0.1170 O.3 1 UNK -0.4531 3 C1 2.7540 -4.2550 -0.0850 C.2 1 UNK 0.3173 4 O1 2.7630 -5.0880 0.8090 O.2 1 UNK -0.2501 5 C2 2.5520 -4.6380 -1.5250 C.3 1 UNK 0.1212 6 H 4.1270 -2.9540 1.8420 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 5 1 5 3 4 2 @MOLECULE FDBF00103_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9630 0.7540 -0.0510 O.3 1 UNK -0.4565 2 C 0.3000 1.8460 0.4340 C.2 1 UNK 0.3172 3 O1 -0.0110 2.0370 1.6020 O.2 1 UNK -0.2501 4 C1 1.3100 -0.2380 0.9220 C.3 1 UNK 0.1479 5 C2 0.1670 -1.2420 1.0260 C.3 1 UNK 0.0426 6 C3 0.0090 2.7890 -0.7110 C.3 1 UNK 0.1212 7 H 2.2420 -0.7220 0.5950 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 4 1 3 2 6 1 4 2 3 2 5 4 7 1 6 4 5 1 @MOLECULE FDBF00103_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8890 1.7580 -0.6090 C.3 1 UNK 0.0837 2 O -4.1680 2.2010 -0.2200 O.3 1 UNK -0.4487 3 C1 -2.9240 2.3620 0.3250 C.2 1 UNK 0.3126 4 O1 -2.6810 2.9100 1.3930 O.2 1 UNK -0.2505 5 C2 -5.2530 2.7310 0.5490 C.3 1 UNK 0.2085 6 C3 -6.5500 2.4730 -0.1860 C.3 1 UNK 0.0513 7 H -0.8960 1.9590 -0.1790 H 1 UNK 0.0430 @BOND 1 1 7 1 2 1 3 1 3 2 3 1 4 2 5 1 5 3 4 2 6 5 6 1 @MOLECULE FDBF00103_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6360 -0.4230 -0.0880 C.3 1 UNK 0.0837 2 C1 5.3560 -0.8000 0.0240 C.3 1 UNK 0.0513 3 O 2.9800 -0.4120 -0.0330 O.3 1 UNK -0.4487 4 C2 1.8950 0.4180 -0.0750 C.2 1 UNK 0.3126 5 O1 1.9290 1.6400 -0.1060 O.2 1 UNK -0.2505 6 C3 4.2540 0.2400 -0.0240 C.3 1 UNK 0.2085 7 H -0.2810 0.1830 -0.1120 H 1 UNK 0.0430 @BOND 1 1 7 1 2 1 4 1 3 2 6 1 4 3 4 1 5 3 6 1 6 4 5 2 @MOLECULE FDBF00103_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1620 -0.0710 1.0620 C.3 1 UNK 0.0212 2 O 3.6200 1.5080 -0.0620 O.3 1 UNK -0.4488 3 C1 4.6270 1.8190 -0.9330 C.2 1 UNK 0.3175 4 O1 5.2680 1.0230 -1.6070 O.2 1 UNK -0.2501 5 C2 4.8450 3.3010 -0.9520 C.3 1 UNK 0.1212 6 C3 3.3070 0.1250 0.0530 C.3 1 UNK 0.2039 7 H 1.2610 0.4550 0.7130 H 1 UNK 0.0350 @BOND 1 1 6 1 2 1 7 1 3 2 3 1 4 2 6 1 5 3 4 2 6 3 5 1 @MOLECULE FDBF00103_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1560 -1.3730 -0.4960 C.3 1 UNK 0.1479 2 C1 -0.5010 0.0340 0.1860 C.3 1 UNK 0.0426 3 O 1.2620 -1.5460 -0.6020 O.3 1 UNK -0.4565 4 C2 1.6670 -2.6900 -1.2230 C.2 1 UNK 0.3172 5 O1 1.0650 -3.2930 -2.1010 O.2 1 UNK -0.2501 6 C3 2.9890 -3.1210 -0.6650 C.3 1 UNK 0.1212 7 H -0.5840 -2.2670 -0.0190 H 1 UNK 0.0778 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 3 4 1 5 4 5 2 6 4 6 1 @MOLECULE FDBF00104_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9630 0.7540 -0.0510 O.3 1 UNK -0.4531 2 C 0.3000 1.8460 0.4340 C.2 1 UNK 0.3167 3 O1 -0.0110 2.0370 1.6020 O.2 1 UNK -0.2501 4 C1 1.3100 -0.2380 0.9220 C.3 1 UNK 0.1836 5 C2 -0.7560 4.0270 -0.2510 C.3 1 UNK 0.0116 6 C3 -1.0150 4.9830 -1.4050 C.3 1 UNK 0.0006 7 C4 0.0090 2.7890 -0.7110 C.3 1 UNK 0.1096 8 H 0.4850 -0.9620 0.9970 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 4 1 3 2 7 1 4 2 3 2 5 4 8 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF00104_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2710 0.8980 -0.3360 C.3 1 UNK -0.0258 2 C1 -5.7300 0.2470 -0.3500 C.3 1 UNK 0.1092 3 O -8.0180 -0.2670 -0.3460 O.3 1 UNK -0.4444 4 C2 -6.8920 -0.3350 0.4250 C.2 1 UNK 0.3171 5 O1 -6.8310 -0.7700 1.5670 O.2 1 UNK -0.2501 6 C3 -9.2150 -0.7540 0.2670 C.3 1 UNK 0.2556 7 C4 -4.4190 0.2410 0.4360 C.3 1 UNK 0.0071 8 H -2.3340 0.8650 0.2380 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 7 1 3 2 4 1 4 2 7 1 5 3 6 1 6 3 4 1 7 4 5 2 @MOLECULE FDBF00104_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3450 -3.0500 0.7150 O.3 1 UNK -0.4443 2 C -4.3580 -2.4420 1.4340 C.2 1 UNK 0.3193 3 O1 -4.4750 -1.9500 2.5490 O.2 1 UNK -0.2500 4 C1 -6.6260 -3.1020 1.3510 C.3 1 UNK 0.2556 5 O2 -3.9660 -1.3280 -1.2810 O.3 1 UNK -0.2293 6 C2 -2.9420 -1.2190 -0.2940 C.3 1 UNK 0.1192 7 C3 -3.0710 -2.4350 0.6390 C.3 1 UNK 0.1358 8 C4 -3.0760 0.1180 0.4640 C.3 1 UNK 0.0292 9 H -1.9830 -1.2970 -0.8270 H 1 UNK 0.0646 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 2 3 2 5 5 6 1 6 6 9 1 7 6 8 1 8 6 7 1 @MOLECULE FDBF00104_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3450 -3.0500 0.7150 O.3 1 UNK -0.4443 2 C -4.3580 -2.4420 1.4340 C.2 1 UNK 0.3197 3 O1 -4.4750 -1.9500 2.5490 O.2 1 UNK -0.2500 4 C1 -6.6260 -3.1020 1.3510 C.3 1 UNK 0.2556 5 O2 -3.9660 -1.3280 -1.2810 O.3 1 UNK -0.2229 6 C2 -2.9420 -1.2190 -0.2940 C.3 1 UNK 0.1589 7 C3 -3.0710 -2.4350 0.6390 C.3 1 UNK 0.1420 8 C4 -3.0760 0.1180 0.4640 C.3 1 UNK 0.0072 9 H -3.0260 1.0130 -0.1740 H 1 UNK 0.0338 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 2 3 2 5 5 6 1 6 6 8 1 7 6 7 1 8 8 9 1 @MOLECULE FDBF00104_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 19.1330 -11.0770 1.5440 C.3 1 UNK 0.0116 2 C1 20.5880 -10.6790 1.8570 C.3 1 UNK 0.0006 3 C2 15.5940 -12.1280 -0.5620 C.3 1 UNK 0.1836 4 O 16.9810 -11.7910 -0.4190 O.3 1 UNK -0.4531 5 C3 17.1630 -10.5830 0.1250 C.2 1 UNK 0.3167 6 O1 16.2590 -9.8100 0.4020 O.2 1 UNK -0.2501 7 C4 18.5950 -10.2180 0.3840 C.3 1 UNK 0.1096 8 H 15.1490 -12.3480 0.4190 H 1 UNK 0.0812 @BOND 1 1 7 1 2 1 2 1 3 3 4 1 4 3 8 1 5 4 5 1 6 5 7 1 7 5 6 2 @MOLECULE FDBF00105_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9630 0.7540 -0.0510 O.3 1 UNK -0.4456 2 C 0.3000 1.8460 0.4340 C.2 1 UNK 0.4178 3 O1 -0.0110 2.0370 1.6020 O.2 1 UNK -0.2376 4 C1 1.3100 -0.2380 0.9220 C.3 1 UNK 0.1841 5 H 0.4850 -0.9620 0.9970 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 5 1 @MOLECULE FDBF00105_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8340 2.9120 -0.4580 O.3 1 UNK -0.4470 2 C -1.0590 2.0400 0.2470 C.2 1 UNK 0.2952 3 O1 -0.9280 2.0360 1.4660 O.2 1 UNK -0.2546 4 C1 -2.5370 3.8860 0.3200 C.3 1 UNK 0.2553 5 H -0.5580 1.3090 -0.4060 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 2 3 2 @MOLECULE FDBF00105_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1390 -2.6150 1.4980 C.3 1 UNK 0.1841 2 O 2.9210 -2.9420 0.1170 O.3 1 UNK -0.4456 3 C1 2.7540 -4.2550 -0.0850 C.2 1 UNK 0.4178 4 O1 2.7630 -5.0880 0.8090 O.2 1 UNK -0.2376 5 H 4.1270 -2.9540 1.8420 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 2 @MOLECULE FDBF00105_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.9690 -12.4380 0.8150 C.3 1 UNK 0.2553 2 O 14.7040 -13.8440 0.9430 O.3 1 UNK -0.4470 3 C1 15.7940 -14.5860 1.1860 C.2 1 UNK 0.2952 4 O1 15.6950 -15.8010 1.2430 O.2 1 UNK -0.2546 5 H 16.7640 -14.0890 1.3420 H 1 UNK 0.1512 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 @MOLECULE FDBF00106_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7190 1.7120 -0.3030 O.3 1 UNK -0.2852 2 C 1.0480 0.5470 -0.1020 C.ar 1 UNK 0.2116 3 C1 -0.3350 0.5300 0.0450 C.ar 1 UNK 0.0760 4 C2 -0.9920 -0.6780 0.2500 C.ar 1 UNK -0.0195 5 C3 -0.2260 -1.8330 0.3000 C.ar 1 UNK 0.0904 6 N 1.1180 -1.8550 0.1620 N.ar 1 UNK -0.2456 7 C4 1.7220 -0.6620 -0.0360 C.ar 1 UNK 0.0982 8 C5 3.2070 -0.7010 -0.1860 C.3 1 UNK 0.0555 9 O1 -0.6230 2.8600 0.3350 O.2 1 UNK -0.2831 10 C6 -1.0900 1.7760 -0.0170 C.2 1 UNK 0.2368 11 H -2.0830 -0.7390 0.3710 H 1 UNK 0.0648 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 6 7 ar 10 7 8 1 11 9 10 2 @MOLECULE FDBF00108_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4220 0.3110 -1.3830 C.3 1 UNK 0.0807 2 S 1.9480 -1.4030 1.1960 S.2 1 UNK -0.0662 3 C1 2.7050 -0.0310 0.4860 C.ar 1 UNK 0.0496 4 C2 1.8550 0.5580 -0.4190 C.ar 1 UNK 0.0440 5 N 0.6650 -0.1070 -0.4940 N.ar 1 UNK -0.3280 6 C3 0.5290 -1.1530 0.2740 C.ar 1 UNK 0.1122 7 C4 2.0650 1.7460 -1.2600 C.3 1 UNK 0.0506 8 H -1.3830 0.2870 -0.8480 H 1 UNK 0.0570 @BOND 1 1 8 1 2 1 5 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00108_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4220 0.3110 -1.3830 C.3 1 UNK 0.1307 2 S 1.9480 -1.4030 1.1960 S.2 1 UNK -0.0752 3 C1 2.7050 -0.0310 0.4860 C.ar 1 UNK -0.0023 4 C2 1.8550 0.5580 -0.4190 C.ar 1 UNK 0.0362 5 N 0.6650 -0.1070 -0.4940 N.ar 1 UNK -0.3223 6 C3 0.5290 -1.1530 0.2740 C.ar 1 UNK 0.1120 7 C4 2.0650 1.7460 -1.2600 C.3 1 UNK 0.0499 8 H 3.7270 0.2500 0.7820 H 1 UNK 0.0711 @BOND 1 1 5 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 7 1 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00108_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.1250 -4.1380 1.7480 N.pl3 1 UNK -0.2836 2 C 1.3330 -3.0710 1.5730 C.2 1 UNK 0.0615 3 C1 1.8880 -1.8370 1.2640 C.2 1 UNK 0.0000 4 C2 3.2710 -1.7360 1.1400 C.3 1 UNK 0.0871 5 C3 4.0680 -2.8610 1.3270 C.2 1 UNK 0.0000 6 C4 3.4580 -4.0690 1.6350 C.2 1 UNK 0.0615 7 C5 1.5120 -5.4230 2.0740 C.3 1 UNK 0.1173 8 S 5.4680 1.2800 -0.0770 S.2 1 UNK -0.0745 9 C6 4.0500 1.7120 0.7870 C.ar 1 UNK 0.0656 10 N1 3.2960 0.7210 1.2070 N.ar 1 UNK -0.2504 11 C7 3.8730 -0.4730 0.8210 C.ar 1 UNK 0.0731 12 C8 5.0540 -0.3720 0.1160 C.ar 1 UNK 0.0516 13 H 3.7780 2.7590 0.9860 H 1 UNK 0.0907 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 2 5 3 4 1 6 4 11 1 7 4 5 1 8 5 6 2 9 8 12 ar 10 8 9 ar 11 9 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00109_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7200 -0.8640 0.0400 N.ar 1 UNK -0.2131 2 C -2.5410 -0.8300 -0.6150 C.ar 1 UNK 0.1681 3 N1 -2.1230 -2.0010 -1.2940 N.pl3 1 UNK -0.1075 4 C1 -1.7200 0.2790 -0.6600 C.ar 1 UNK 0.0275 5 C2 -2.1790 1.3890 0.0190 C.ar 1 UNK 0.0985 6 N2 -3.3470 1.4250 0.6940 N.ar 1 UNK -0.2294 7 C3 -4.0570 0.2810 0.6640 C.ar 1 UNK 0.1411 8 C4 -5.3540 0.2830 1.3990 C.3 1 UNK 0.0737 9 C5 -0.4220 0.3110 -1.3830 C.3 1 UNK 0.0047 10 H 0.3940 -0.0030 -0.7150 H 1 UNK 0.0363 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 1 4 2 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 10 1 @MOLECULE FDBF00111_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4220 0.3110 -1.3830 C.3 1 UNK 0.0807 2 S 1.9480 -1.4030 1.1960 S.2 1 UNK -0.0711 3 C1 2.7050 -0.0310 0.4860 C.ar 1 UNK 0.0206 4 C2 1.8550 0.5580 -0.4190 C.ar 1 UNK 0.0395 5 N 0.6650 -0.1070 -0.4940 N.ar 1 UNK -0.3283 6 C3 0.5290 -1.1530 0.2740 C.ar 1 UNK 0.1119 7 C4 2.0650 1.7460 -1.2600 C.3 1 UNK 0.0502 8 C5 4.0760 0.3460 0.8840 C.3 1 UNK 0.0394 9 H -1.3830 0.2870 -0.8480 H 1 UNK 0.0570 @BOND 1 1 9 1 2 1 5 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 7 1 8 4 5 ar 9 5 6 ar @MOLECULE FDBF00111_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4220 0.3110 -1.3830 C.3 1 UNK 0.1307 2 S 1.9480 -1.4030 1.1960 S.2 1 UNK -0.0714 3 C1 2.7050 -0.0310 0.4860 C.ar 1 UNK 0.0161 4 C2 1.8550 0.5580 -0.4190 C.ar 1 UNK 0.0396 5 N 0.6650 -0.1070 -0.4940 N.ar 1 UNK -0.3221 6 C3 0.5290 -1.1530 0.2740 C.ar 1 UNK 0.1122 7 C4 2.0650 1.7460 -1.2600 C.3 1 UNK 0.0502 8 C5 4.0760 0.3460 0.8840 C.3 1 UNK 0.0080 9 H 4.8530 -0.1300 0.2670 H 1 UNK 0.0367 @BOND 1 1 5 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 7 1 7 4 5 ar 8 5 6 ar 9 8 9 1 @MOLECULE FDBF00112_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4220 0.3110 -1.3830 C.3 1 UNK 0.0807 2 S 1.9480 -1.4030 1.1960 S.2 1 UNK -0.0710 3 C1 2.7050 -0.0310 0.4860 C.ar 1 UNK 0.0229 4 C2 1.8550 0.5580 -0.4190 C.ar 1 UNK 0.0396 5 N 0.6650 -0.1070 -0.4940 N.ar 1 UNK -0.3283 6 C3 0.5290 -1.1530 0.2740 C.ar 1 UNK 0.1119 7 C4 2.0650 1.7460 -1.2600 C.3 1 UNK 0.0502 8 O 6.4560 0.0910 0.4470 O.3 1 UNK -0.2200 9 C5 5.1630 -0.3200 0.0210 C.3 1 UNK 0.1873 10 C6 4.0760 0.3460 0.8840 C.3 1 UNK 0.0696 11 H -1.3830 0.2870 -0.8480 H 1 UNK 0.0570 @BOND 1 1 11 1 2 1 5 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 7 1 8 4 5 ar 9 5 6 ar 10 8 9 1 11 9 10 1 @MOLECULE FDBF00113_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9480 -1.4030 1.1960 S.2 1 UNK -0.0664 2 C 2.7050 -0.0310 0.4860 C.ar 1 UNK 0.0494 3 C1 1.8550 0.5580 -0.4190 C.ar 1 UNK 0.0409 4 N 0.6650 -0.1070 -0.4940 N.ar 1 UNK -0.3495 5 C2 0.5290 -1.1530 0.2740 C.ar 1 UNK 0.1090 6 C3 2.0650 1.7460 -1.2600 C.3 1 UNK 0.0503 7 H -0.1510 0.2070 -1.1610 H 1 UNK 0.1662 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 6 1 5 3 4 ar 6 4 7 1 7 4 5 ar @MOLECULE FDBF00113_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9480 -1.4030 1.1960 S.2 1 UNK -0.0733 2 C 2.7050 -0.0310 0.4860 C.ar 1 UNK -0.0003 3 C1 1.8550 0.5580 -0.4190 C.ar 1 UNK 0.0582 4 N 0.6650 -0.1070 -0.4940 N.ar 1 UNK -0.2412 5 C2 0.5290 -1.1530 0.2740 C.ar 1 UNK 0.1335 6 C3 2.0650 1.7460 -1.2600 C.3 1 UNK 0.0520 7 H 3.7270 0.2500 0.7820 H 1 UNK 0.0712 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 7 1 5 3 6 1 6 3 4 ar 7 4 5 ar @MOLECULE FDBF00113_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.3970 2.5630 -0.6230 C.3 1 UNK 0.0202 2 S 11.1240 -0.8510 1.3720 S.2 1 UNK -0.0643 3 C1 12.5280 -0.2630 0.5160 C.ar 1 UNK 0.1341 4 N 12.2100 0.8730 -0.1440 N.ar 1 UNK -0.2409 5 C2 10.9320 1.2900 0.0260 C.ar 1 UNK 0.0619 6 C3 10.1910 0.4370 0.8470 C.ar 1 UNK 0.0513 7 H 9.3230 2.4870 -0.8490 H 1 UNK 0.0377 @BOND 1 1 7 1 2 1 5 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF00113_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.8050 -1.7710 -0.0590 S.2 1 UNK -0.0746 2 C -2.3490 -2.6760 -0.0160 C.ar 1 UNK 0.0510 3 C1 -1.3060 -1.8610 -0.3680 C.ar 1 UNK 0.0657 4 N -1.6060 -0.5560 -0.6700 N.ar 1 UNK -0.2510 5 C2 -2.9040 -0.3920 -0.5400 C.ar 1 UNK 0.0656 6 C3 0.1250 -2.2820 -0.4480 C.3 1 UNK 0.0526 7 H -3.4540 0.5450 -0.7120 H 1 UNK 0.0907 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 6 1 6 4 5 ar 7 5 7 1 @MOLECULE FDBF00113_H_5 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.6120 -0.3620 -1.7460 S.2 1 UNK -0.0733 2 C -4.9900 -0.7980 -0.1300 C.ar 1 UNK -0.0003 3 C1 -5.7070 0.2170 0.4670 C.ar 1 UNK 0.0582 4 N -5.9620 1.3210 -0.3230 N.ar 1 UNK -0.2412 5 C2 -5.4320 1.1260 -1.5100 C.ar 1 UNK 0.1335 6 C3 -6.2200 0.2280 1.8540 C.3 1 UNK 0.0520 7 H -4.6600 -1.7680 0.2710 H 1 UNK 0.0712 @BOND 1 1 5 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 3 6 1 7 4 5 ar @MOLECULE FDBF00114_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7200 -0.8640 0.0400 N.ar 1 UNK -0.2134 2 C -2.5410 -0.8300 -0.6150 C.ar 1 UNK 0.1647 3 N1 -2.1230 -2.0010 -1.2940 N.pl3 1 UNK -0.1078 4 C1 -1.7200 0.2790 -0.6600 C.ar 1 UNK 0.0091 5 C2 -2.1790 1.3890 0.0190 C.ar 1 UNK 0.0947 6 N2 -3.3470 1.4250 0.6940 N.ar 1 UNK -0.2297 7 C3 -4.0570 0.2810 0.6640 C.ar 1 UNK 0.1411 8 C4 -5.3540 0.2830 1.3990 C.3 1 UNK 0.0737 9 H -0.7590 0.3030 -1.1950 H 1 UNK 0.0675 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 1 4 2 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF00114_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7480 2.0070 -0.1940 N.ar 1 UNK -0.2389 2 C -3.9410 0.6590 -0.0820 C.ar 1 UNK 0.0409 3 C1 -2.8650 -0.2160 0.0740 C.ar 1 UNK 0.0483 4 C2 -1.6040 0.3450 0.1100 C.ar 1 UNK 0.1719 5 N1 -1.3700 1.6690 0.0020 N.ar 1 UNK -0.2128 6 C3 -2.4710 2.4310 -0.1450 C.ar 1 UNK 0.1404 7 C4 -2.2520 3.9010 -0.2670 C.3 1 UNK 0.0737 8 N2 -0.5040 -0.5320 0.2680 N.pl3 1 UNK -0.1071 9 H -4.9590 0.2430 -0.1140 H 1 UNK 0.0837 @BOND 1 1 6 ar 2 1 2 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 @MOLECULE FDBF00114_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7480 2.0070 -0.1940 N.ar 1 UNK -0.2291 2 C -3.9410 0.6590 -0.0820 C.ar 1 UNK 0.1032 3 C1 -2.8650 -0.2160 0.0740 C.ar 1 UNK 0.0562 4 C2 -1.6040 0.3450 0.1100 C.ar 1 UNK 0.1470 5 N1 -1.3700 1.6690 0.0020 N.ar 1 UNK -0.2148 6 C3 -2.4710 2.4310 -0.1450 C.ar 1 UNK 0.1410 7 C4 -2.2520 3.9010 -0.2670 C.3 1 UNK 0.0737 8 N2 -0.5040 -0.5320 0.2680 N.pl3 1 UNK -0.2487 9 H 0.5750 -0.3230 0.2250 H 1 UNK 0.1715 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 1 9 8 9 1 @MOLECULE FDBF00117_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK 0.0254 2 C1 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0350 3 C2 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0574 4 C3 -0.6520 2.2000 0.1140 C.3 1 UNK 0.0004 5 C4 -1.6980 3.2040 0.6150 C.3 1 UNK 0.0046 6 H -3.9490 -0.0730 0.0610 H 1 UNK 0.0621 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 3 6 1 5 4 5 1 @MOLECULE FDBF00117_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.7250 -1.1770 0.3660 C.3 1 UNK 0.0040 2 C1 8.1060 0.3090 0.3500 C.3 1 UNK 0.0003 3 C2 8.8690 -1.9850 -0.2640 C.3 1 UNK 0.0003 4 C3 6.3710 -1.4430 -0.3520 C.3 1 UNK 0.0214 5 C4 5.9880 -2.9280 -0.3500 C.3 1 UNK 0.0047 6 C5 4.5040 0.2490 -0.3500 C.2 1 UNK -0.0574 7 C6 5.2430 -0.6670 0.2940 C.2 1 UNK -0.0354 8 H 3.6780 0.8060 0.1160 H 1 UNK 0.0621 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 4 5 1 5 4 7 1 6 6 8 1 7 6 7 2 @MOLECULE FDBF00117_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8580 1.5650 -0.9900 C.3 1 UNK -0.0260 2 C1 2.8720 2.7350 -1.4670 C.2 1 UNK -0.0262 3 C2 3.9240 2.2880 -0.7650 C.2 1 UNK -0.0049 4 C3 1.5630 2.0240 -1.6950 C.3 1 UNK 0.0257 5 C4 0.4410 2.3210 -0.6930 C.3 1 UNK 0.0001 6 H -1.6460 1.7370 -0.2420 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 6 1 3 2 4 1 4 2 3 2 5 4 5 1 @MOLECULE FDBF00117_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0574 2 C1 -4.6440 2.4600 -0.0470 C.3 1 UNK 0.0214 3 C2 -4.5670 3.7210 -0.9180 C.3 1 UNK 0.0047 4 C3 -3.6260 2.5060 1.1110 C.2 1 UNK -0.0354 5 C4 -4.4180 -0.1430 -0.2450 C.3 1 UNK 0.0003 6 C5 -4.4290 1.2220 -0.9480 C.3 1 UNK 0.0043 7 H -1.4250 2.5620 1.5300 H 1 UNK 0.0621 @BOND 1 1 4 2 2 1 7 1 3 2 6 1 4 2 3 1 5 2 4 1 6 5 6 1 @MOLECULE FDBF00117_H_5 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2300 -7.4950 1.6770 C.3 1 UNK 0.0001 2 C1 4.1010 -8.9580 1.3990 C.3 1 UNK 0.0178 3 C2 2.8540 -8.0570 1.3550 C.3 1 UNK -0.0181 4 C3 5.6850 -10.2650 2.8140 C.2 1 UNK -0.0049 5 C4 4.4450 -9.8600 2.5110 C.2 1 UNK -0.0268 6 H 2.5380 -7.8020 0.3320 H 1 UNK 0.0319 @BOND 1 1 3 1 2 1 2 1 3 2 3 1 4 2 5 1 5 3 6 1 6 4 5 2 @MOLECULE FDBF00120_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2560 -1.3610 0.2750 C.3 1 UNK 0.1124 2 C1 -0.0040 -0.5230 0.4750 C.3 1 UNK -0.0028 3 O 3.3670 0.3330 1.3160 O.2 1 UNK -0.2474 4 C2 3.2490 0.1290 0.1090 C.2 1 UNK 0.3589 5 N 2.2680 -0.6680 -0.4740 N.am 1 UNK -0.1862 6 N1 4.1000 0.6830 -0.8310 N.am 1 UNK -0.0679 7 H -0.4780 -0.2470 -0.4790 H 1 UNK 0.0330 @BOND 1 1 5 1 2 1 2 1 3 2 7 1 4 3 4 2 5 4 6 am 6 4 5 am @MOLECULE FDBF00120_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.8700 0.8530 0.4960 C.3 1 UNK 0.1169 2 C1 -6.5540 -0.4340 0.9260 C.3 1 UNK 0.0253 3 O -4.1970 -0.0330 -1.6500 O.2 1 UNK -0.2494 4 C2 -3.6790 0.2720 -0.5720 C.2 1 UNK 0.3358 5 N -2.3010 0.2090 -0.3710 N.am 1 UNK -0.2156 6 N1 -4.4200 0.7180 0.5380 N.am 1 UNK -0.1874 7 H -1.6060 -0.1150 -1.1600 H 1 UNK 0.1745 @BOND 1 1 6 1 2 1 2 1 3 3 4 2 4 4 5 am 5 4 6 am 6 5 7 1 @MOLECULE FDBF00120_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2670 -0.6560 1.7010 C.3 1 UNK 0.0911 2 C1 -6.1020 0.4820 2.2520 C.3 1 UNK 0.0231 3 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2493 4 C2 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3397 5 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.2863 6 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.0693 7 H -5.8950 -1.0730 -0.3420 H 1 UNK 0.1511 @BOND 1 1 5 1 2 1 2 1 3 3 4 2 4 4 5 am 5 4 6 am 6 5 7 1 @MOLECULE FDBF00120_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2670 -0.6560 1.7010 C.3 1 UNK 0.1169 2 C1 -6.1020 0.4820 2.2520 C.3 1 UNK 0.0253 3 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2494 4 C2 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3358 5 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.1874 6 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.2156 7 H -2.0970 0.9640 0.4290 H 1 UNK 0.1745 @BOND 1 1 5 1 2 1 2 1 3 3 4 2 4 4 5 am 5 4 6 am 6 6 7 1 @MOLECULE FDBF00129_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1180 4.4960 -2.1320 C.3 1 UNK 0.0303 2 C1 -2.5900 4.3210 -1.8910 C.2 1 UNK -0.0304 3 C2 -3.1450 4.6250 -0.7130 C.2 1 UNK -0.0310 4 C3 -6.1610 3.6250 1.3420 C.3 1 UNK -0.0042 5 C4 -4.8500 3.3470 0.5830 C.3 1 UNK -0.0181 6 C5 -4.6180 4.4430 -0.4770 C.3 1 UNK 0.0215 7 H -4.8860 2.3480 0.1260 H 1 UNK 0.0319 @BOND 1 1 2 1 2 2 3 2 3 3 6 1 4 4 5 1 5 5 6 1 6 5 7 1 @MOLECULE FDBF00129_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8920 -0.3670 0.3290 C.3 1 UNK -0.0005 2 C1 -3.0950 2.5860 0.7610 C.3 1 UNK 0.0257 3 C2 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0310 4 C3 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0353 5 C4 -0.6520 2.2000 0.1140 C.3 1 UNK 0.0004 6 C5 -1.6980 3.2040 0.6150 C.3 1 UNK 0.0047 7 H -3.8080 -1.3480 -0.1610 H 1 UNK 0.0361 @BOND 1 1 4 1 2 1 7 1 3 2 3 1 4 2 6 1 5 3 4 2 6 5 6 1 @MOLECULE FDBF00129_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8920 -0.3670 0.3290 C.3 1 UNK 0.0303 2 C1 -3.0950 2.5860 0.7610 C.3 1 UNK 0.0254 3 C2 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0307 4 C3 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0304 5 C4 -0.6520 2.2000 0.1140 C.3 1 UNK -0.0260 6 C5 -1.6980 3.2040 0.6150 C.3 1 UNK 0.0001 7 H 0.3620 2.6220 0.0590 H 1 UNK 0.0313 @BOND 1 1 4 1 2 2 3 1 3 2 6 1 4 3 4 2 5 5 7 1 6 5 6 1 @MOLECULE FDBF00129_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0304 2 C1 -1.1390 2.5590 1.8560 C.3 1 UNK 0.0303 3 C2 -4.6440 2.4600 -0.0470 C.3 1 UNK 0.0214 4 C3 -4.5670 3.7210 -0.9180 C.3 1 UNK 0.0047 5 C4 -3.6260 2.5060 1.1110 C.2 1 UNK -0.0310 6 C5 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0261 7 C6 -4.4290 1.2220 -0.9480 C.3 1 UNK -0.0002 8 H -4.2140 -0.9840 -0.9230 H 1 UNK 0.0313 @BOND 1 1 5 2 2 1 2 1 3 3 7 1 4 3 4 1 5 3 5 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF00129_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5760 3.1550 0.6170 C.3 1 UNK -0.0005 2 C1 4.0160 1.3810 -0.5280 C.2 1 UNK -0.0310 3 C2 3.3470 1.8690 0.5270 C.2 1 UNK -0.0353 4 C3 4.7870 0.0960 -0.6160 C.3 1 UNK 0.0257 5 C4 2.8750 -1.2850 -1.6980 C.3 1 UNK 0.0004 6 C5 4.3290 -0.8010 -1.7730 C.3 1 UNK 0.0047 7 H 1.5330 3.0060 0.9320 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 7 1 3 2 4 1 4 2 3 2 5 4 6 1 6 5 6 1 @MOLECULE FDBF00129_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 18.3630 -8.8950 0.2690 C.3 1 UNK -0.0260 2 C1 15.8600 -8.6850 0.2310 C.3 1 UNK 0.0254 3 C2 12.4370 -10.4060 -0.2560 C.3 1 UNK 0.0303 4 C3 13.7030 -9.8820 0.3550 C.2 1 UNK -0.0304 5 C4 14.5940 -9.2120 -0.3800 C.2 1 UNK -0.0307 6 C5 17.0670 -9.4260 -0.3720 C.3 1 UNK 0.0001 7 H 19.2270 -9.4320 -0.1490 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 7 1 3 2 5 1 4 2 6 1 5 3 4 1 6 4 5 2 @MOLECULE FDBF00132_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6380 1.8420 -0.5090 O.3 1 UNK -0.2856 2 C 1.0560 0.6520 -0.2060 C.ar 1 UNK 0.2070 3 C1 -0.3260 0.5360 -0.1040 C.ar 1 UNK 0.0445 4 C2 -0.8940 -0.6950 0.2070 C.ar 1 UNK -0.0243 5 C3 -0.0430 -1.7700 0.4040 C.ar 1 UNK 0.0901 6 N 1.3040 -1.6960 0.3140 N.ar 1 UNK -0.2456 7 C4 1.8200 -0.4830 0.0100 C.ar 1 UNK 0.0978 8 C5 3.3090 -0.4140 -0.0860 C.3 1 UNK 0.0555 9 O1 -1.3950 2.4030 0.9090 O.3 1 UNK -0.2151 10 C6 -1.1950 1.7320 -0.3270 C.3 1 UNK 0.2112 11 H -1.9820 -0.8290 0.2960 H 1 UNK 0.0644 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 10 1 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 1 11 9 10 1 @MOLECULE FDBF00133_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7190 1.7120 -0.3030 O.3 1 UNK -0.2860 2 C 1.0480 0.5470 -0.1020 C.ar 1 UNK 0.2011 3 C1 -0.3350 0.5300 0.0450 C.ar 1 UNK -0.0048 4 C2 -0.9920 -0.6780 0.2500 C.ar 1 UNK 0.0250 5 C3 -0.2260 -1.8330 0.3000 C.ar 1 UNK 0.0963 6 N 1.1180 -1.8550 0.1620 N.ar 1 UNK -0.2452 7 C4 1.7220 -0.6620 -0.0360 C.ar 1 UNK 0.0975 8 C5 3.2070 -0.7010 -0.1860 C.3 1 UNK 0.0555 9 O1 -3.0790 -0.9350 -0.8610 O.3 1 UNK -0.2151 10 C6 -2.4700 -0.7600 0.4140 C.3 1 UNK 0.2096 11 H -0.9040 1.4700 -0.0020 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 4 10 1 8 5 6 ar 9 6 7 ar 10 7 8 1 11 9 10 1 @MOLECULE FDBF00134_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7190 1.7120 -0.3030 O.3 1 UNK -0.2853 2 C 1.0480 0.5470 -0.1020 C.ar 1 UNK 0.2085 3 C1 -0.3350 0.5300 0.0450 C.ar 1 UNK 0.0365 4 C2 -0.9920 -0.6780 0.2500 C.ar 1 UNK -0.0227 5 C3 -0.2260 -1.8330 0.3000 C.ar 1 UNK 0.0903 6 N 1.1180 -1.8550 0.1620 N.ar 1 UNK -0.2456 7 C4 1.7220 -0.6620 -0.0360 C.ar 1 UNK 0.0981 8 C5 3.2070 -0.7010 -0.1860 C.3 1 UNK 0.0555 9 H -2.0830 -0.7390 0.3710 H 1 UNK 0.0647 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF00134_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6380 1.8420 -0.5090 O.3 1 UNK -0.2860 2 C 1.0560 0.6520 -0.2060 C.ar 1 UNK 0.2013 3 C1 -0.3260 0.5360 -0.1040 C.ar 1 UNK -0.0032 4 C2 -0.8940 -0.6950 0.2070 C.ar 1 UNK 0.0155 5 C3 -0.0430 -1.7700 0.4040 C.ar 1 UNK 0.0980 6 N 1.3040 -1.6960 0.3140 N.ar 1 UNK -0.2450 7 C4 1.8200 -0.4830 0.0100 C.ar 1 UNK 0.0975 8 C5 3.3090 -0.4140 -0.0860 C.3 1 UNK 0.0555 9 H -0.9650 1.4160 -0.2680 H 1 UNK 0.0663 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF00135_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8860 0.7830 -0.0420 C.3 1 UNK -0.0147 2 S 2.5870 -1.3580 -0.3600 S.3 1 UNK -0.0833 3 S1 4.6240 -1.1510 -0.4690 S.3 1 UNK -0.0822 4 C1 4.7200 0.4920 0.2820 C.3 1 UNK 0.0696 5 C2 3.3870 1.1800 0.0120 C.3 1 UNK 0.0238 6 C3 2.2370 0.2520 0.4120 C.3 1 UNK 0.0546 7 H 0.0430 0.1290 0.2280 H 1 UNK 0.0321 @BOND 1 1 7 1 2 1 6 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00136_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8860 0.7830 -0.0420 C.3 1 UNK 0.0071 2 S 2.5870 -1.3580 -0.3600 S.3 1 UNK -0.0830 3 S1 4.6240 -1.1510 -0.4690 S.3 1 UNK -0.0821 4 C1 4.7200 0.4920 0.2820 C.3 1 UNK 0.0696 5 C2 3.3870 1.1800 0.0120 C.3 1 UNK 0.0241 6 C3 2.2370 0.2520 0.4120 C.3 1 UNK 0.0585 7 C4 -0.2860 -0.1270 0.3330 C.3 1 UNK -0.0255 8 H -1.2840 0.2430 0.0550 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 6 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF00137_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8860 0.7830 -0.0420 C.3 1 UNK 0.0113 2 S 2.5870 -1.3580 -0.3600 S.3 1 UNK -0.0830 3 S1 4.6240 -1.1510 -0.4690 S.3 1 UNK -0.0821 4 C1 4.7200 0.4920 0.2820 C.3 1 UNK 0.0696 5 C2 3.3870 1.1800 0.0120 C.3 1 UNK 0.0242 6 C3 2.2370 0.2520 0.4120 C.3 1 UNK 0.0588 7 C4 -1.6760 0.3880 -0.0540 C.3 1 UNK -0.0264 8 C5 -0.2860 -0.1270 0.3330 C.3 1 UNK -0.0036 9 H -2.4930 -0.2730 0.2710 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 6 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 9 1 9 7 8 1 @MOLECULE FDBF00138_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5870 -1.3580 -0.3600 S.3 1 UNK -0.0873 2 S1 4.6240 -1.1510 -0.4690 S.3 1 UNK -0.0824 3 C 4.7200 0.4920 0.2820 C.3 1 UNK 0.0692 4 C1 3.3870 1.1800 0.0120 C.3 1 UNK 0.0199 5 C2 2.2370 0.2520 0.4120 C.3 1 UNK 0.0369 6 H 1.2600 0.6360 0.0840 H 1 UNK 0.0438 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF00143_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2195 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.2084 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2778 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1195 5 C2 10.2230 -15.3420 0.6570 C.ar 1 UNK -0.0204 6 C3 11.3610 -15.5660 1.4360 C.ar 1 UNK -0.0042 7 C4 12.5310 -14.8440 1.1880 C.ar 1 UNK -0.0003 8 C5 12.5490 -13.8690 0.1890 C.ar 1 UNK -0.0000 9 C6 11.3930 -13.6020 -0.5480 C.ar 1 UNK -0.0003 10 C7 10.2300 -14.3410 -0.3180 C.ar 1 UNK -0.0042 11 C8 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0498 12 H 5.4640 -17.9510 -0.2090 H 1 UNK 0.1269 @BOND 1 1 3 2 2 1 12 1 3 1 2 am 4 2 4 1 5 4 11 1 6 5 10 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00143_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0784 2 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2633 3 C1 4.5680 1.8650 0.6240 C.2 1 UNK 0.3198 4 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2035 5 C2 1.7000 3.5630 -1.2320 C.ar 1 UNK -0.0208 6 C3 0.9450 3.8350 -0.0880 C.ar 1 UNK -0.0042 7 C4 0.9050 5.1330 0.4280 C.ar 1 UNK -0.0003 8 C5 1.5850 6.1650 -0.2250 C.ar 1 UNK -0.0000 9 C6 2.2940 5.9020 -1.3990 C.ar 1 UNK -0.0003 10 C7 2.3600 4.5980 -1.8990 C.ar 1 UNK -0.0042 11 C8 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0437 12 H 2.8110 0.2910 -1.1320 H 1 UNK 0.0547 @BOND 1 1 11 1 2 1 12 1 3 1 4 1 4 2 3 2 5 3 4 am 6 5 10 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00143_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6060 2.2810 -0.0570 C.ar 1 UNK -0.0451 2 C1 -1.6290 2.3770 -1.0320 C.ar 1 UNK -0.0087 3 C2 -0.4670 3.1020 -0.7630 C.ar 1 UNK -0.0048 4 C3 -0.3010 3.7190 0.4770 C.ar 1 UNK -0.0204 5 C4 -1.2970 3.6100 1.4490 C.ar 1 UNK -0.0048 6 C5 -2.4590 2.8860 1.1790 C.ar 1 UNK -0.0087 7 C6 0.9400 4.4940 0.7650 C.3 1 UNK 0.0498 8 C7 2.0620 3.6480 1.3810 C.3 1 UNK 0.1203 9 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2633 10 C8 2.3990 1.2420 0.8800 C.2 1 UNK 0.3201 11 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.1974 12 H -3.5220 1.7100 -0.2690 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 12 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF00145_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2340 0.4730 -0.4820 O.2 1 UNK -0.2872 2 C 1.4350 0.3310 -0.2740 C.2 1 UNK 0.1878 3 C1 2.3230 -0.3440 -1.2710 C.2 1 UNK -0.0069 4 C2 3.6340 -0.5190 -1.0220 C.2 1 UNK 0.0124 5 C3 4.2500 -0.0170 0.2440 C.2 1 UNK 0.1912 6 O1 5.4490 -0.1500 0.4680 O.2 1 UNK -0.2869 7 C4 3.3870 0.6550 1.2290 C.ar 1 UNK 0.0417 8 C5 2.0290 0.8220 0.9790 C.ar 1 UNK 0.0414 9 C6 1.2180 1.4620 1.9250 C.ar 1 UNK 0.0033 10 C7 1.7710 1.9320 3.1170 C.ar 1 UNK 0.0001 11 C8 3.1310 1.7650 3.3670 C.ar 1 UNK 0.0001 12 C9 3.9400 1.1280 2.4260 C.ar 1 UNK 0.0033 13 C10 4.5980 -1.2260 -1.9370 C.3 1 UNK 0.0338 14 H 1.8090 -0.6530 -2.1930 H 1 UNK 0.0660 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 14 1 5 3 4 2 6 4 13 1 7 4 5 1 8 5 6 2 9 5 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF00153_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5710 3.2890 0.3990 C.3 1 UNK 0.0772 2 C1 3.6120 4.3020 -0.0670 C.3 1 UNK 0.0070 3 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4521 4 C2 2.3560 2.2770 -0.7140 C.2 1 UNK 0.3123 5 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2505 6 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.2182 7 C3 4.7710 -0.0090 0.2040 C.3 1 UNK 0.1773 8 C4 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0814 9 C5 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1756 10 C6 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0626 11 C7 0.6470 -1.5440 0.1350 C.3 1 UNK 0.0123 12 C8 0.3540 -2.9090 0.8250 C.3 1 UNK 0.0225 13 C9 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0268 14 C10 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0090 15 C11 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0212 16 C12 4.2120 -1.0220 1.1620 C.2 1 UNK 0.0021 17 C13 0.2820 -4.1040 -0.1310 C.3 1 UNK 0.0047 18 H 1.6310 3.7890 0.6750 H 1 UNK 0.0428 @BOND 1 1 4 1 2 1 2 1 3 1 18 1 4 3 9 1 5 3 4 1 6 4 5 2 7 6 7 1 8 7 8 1 9 7 16 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 15 1 14 11 12 1 15 12 17 1 16 12 13 1 17 13 14 2 18 14 15 1 19 15 16 2 @MOLECULE FDBF00153_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5710 3.2890 0.3990 C.3 1 UNK 0.1096 2 C1 3.6120 4.3020 -0.0670 C.3 1 UNK 0.0122 3 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4518 4 C2 2.3560 2.2770 -0.7140 C.2 1 UNK 0.3169 5 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2501 6 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.2182 7 C3 4.7710 -0.0090 0.2040 C.3 1 UNK 0.1773 8 C4 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0814 9 C5 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1753 10 C6 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0587 11 C7 0.6470 -1.5440 0.1350 C.3 1 UNK -0.0109 12 C8 0.3540 -2.9090 0.8250 C.3 1 UNK 0.0185 13 C9 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0271 14 C10 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0090 15 C11 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0215 16 C12 4.2120 -1.0220 1.1620 C.2 1 UNK 0.0020 17 C13 0.2820 -4.1040 -0.1310 C.3 1 UNK 0.0044 18 H -0.0200 -1.3750 -0.7240 H 1 UNK 0.0323 @BOND 1 1 4 1 2 1 2 1 3 3 9 1 4 3 4 1 5 4 5 2 6 6 7 1 7 7 8 1 8 7 16 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 15 1 13 11 18 1 14 11 12 1 15 12 17 1 16 12 13 1 17 13 14 2 18 14 15 1 19 15 16 2 @MOLECULE FDBF00153_H_3 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5710 3.2890 0.3990 C.3 1 UNK 0.0772 2 C1 3.6120 4.3020 -0.0670 C.3 1 UNK 0.0070 3 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4521 4 C2 2.3560 2.2770 -0.7140 C.2 1 UNK 0.3123 5 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2505 6 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.2182 7 C3 4.7710 -0.0090 0.2040 C.3 1 UNK 0.1773 8 C4 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0814 9 C5 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1756 10 C6 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0626 11 C7 0.6470 -1.5440 0.1350 C.3 1 UNK 0.0115 12 C8 0.3540 -2.9090 0.8250 C.3 1 UNK 0.0224 13 C9 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0268 14 C10 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0090 15 C11 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0212 16 C12 4.2120 -1.0220 1.1620 C.2 1 UNK 0.0021 17 C13 0.2820 -4.1040 -0.1310 C.3 1 UNK 0.0047 18 C14 -0.2820 -1.3080 -1.0620 C.3 1 UNK 0.0008 19 H 1.6310 3.7890 0.6750 H 1 UNK 0.0428 @BOND 1 1 4 1 2 1 2 1 3 1 19 1 4 3 9 1 5 3 4 1 6 4 5 2 7 6 7 1 8 7 8 1 9 7 16 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 15 1 14 11 18 1 15 11 12 1 16 12 17 1 17 12 13 1 18 13 14 2 19 14 15 1 20 15 16 2 @MOLECULE FDBF00153_H_4 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5710 3.2890 0.3990 C.3 1 UNK 0.1096 2 C1 3.6120 4.3020 -0.0670 C.3 1 UNK 0.0122 3 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4518 4 C2 2.3560 2.2770 -0.7140 C.2 1 UNK 0.3169 5 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2501 6 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.2182 7 C3 4.7710 -0.0090 0.2040 C.3 1 UNK 0.1773 8 C4 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0814 9 C5 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1756 10 C6 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0623 11 C7 0.6470 -1.5440 0.1350 C.3 1 UNK 0.0073 12 C8 0.3540 -2.9090 0.8250 C.3 1 UNK 0.0221 13 C9 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0268 14 C10 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0090 15 C11 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0212 16 C12 4.2120 -1.0220 1.1620 C.2 1 UNK 0.0021 17 C13 0.2820 -4.1040 -0.1310 C.3 1 UNK 0.0047 18 C14 -0.2820 -1.3080 -1.0620 C.3 1 UNK -0.0256 19 H -1.3340 -1.2750 -0.7410 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 2 1 3 3 9 1 4 3 4 1 5 4 5 2 6 6 7 1 7 7 8 1 8 7 16 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 15 1 13 11 18 1 14 11 12 1 15 12 17 1 16 12 13 1 17 13 14 2 18 14 15 1 19 15 16 2 20 18 19 1 @MOLECULE FDBF00156_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2120 -0.9590 -1.3610 C.3 1 UNK 0.0684 2 C1 -1.7430 -1.2620 -0.6170 C.3 1 UNK 0.0284 3 O -2.5200 -1.8870 -2.8010 O.3 1 UNK -0.2231 4 C2 -2.7260 -0.9400 -1.7500 C.3 1 UNK 0.1543 5 C3 -0.2820 -1.3080 -1.0620 C.3 1 UNK -0.0238 6 O1 -4.3410 1.3490 -0.6490 O.3 1 UNK -0.2203 7 C4 -4.6040 0.0090 -0.2380 C.3 1 UNK 0.1847 8 H 0.3840 -1.4770 -0.2030 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 7 1 3 2 4 1 4 2 5 1 5 3 4 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF00156_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6300 3.2990 -0.1130 C.3 1 UNK 0.0614 2 O -6.0490 2.9380 -2.0060 O.3 1 UNK -0.2276 3 C1 -5.1990 2.2530 -1.0810 C.3 1 UNK 0.1332 4 O1 -3.1840 3.9130 1.6930 O.3 1 UNK -0.2231 5 C2 -3.6330 2.7880 0.9350 C.3 1 UNK 0.1542 6 C3 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0330 7 C4 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0027 8 H -5.8030 1.4810 -0.5810 H 1 UNK 0.0662 @BOND 1 1 3 1 2 1 5 1 3 2 3 1 4 3 8 1 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF00157_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4545 2 C 2.3560 2.2770 -0.7140 C.2 1 UNK 0.2949 3 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2546 4 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.2182 5 C1 4.7710 -0.0090 0.2040 C.3 1 UNK 0.1773 6 C2 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0814 7 C3 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1753 8 C4 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0626 9 C5 0.6470 -1.5440 0.1350 C.3 1 UNK 0.0115 10 C6 0.3540 -2.9090 0.8250 C.3 1 UNK 0.0224 11 C7 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0268 12 C8 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0090 13 C9 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0212 14 C10 4.2120 -1.0220 1.1620 C.2 1 UNK 0.0021 15 C11 0.2820 -4.1040 -0.1310 C.3 1 UNK 0.0047 16 C12 -0.2820 -1.3080 -1.0620 C.3 1 UNK 0.0008 17 H 2.5110 3.0090 0.0920 H 1 UNK 0.1512 @BOND 1 1 7 1 2 1 2 1 3 2 3 2 4 2 17 1 5 4 5 1 6 5 6 1 7 5 14 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 16 1 13 9 10 1 14 10 15 1 15 10 11 1 16 11 12 2 17 12 13 1 18 13 14 2 @MOLECULE FDBF00157_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4443 2 C 2.3560 2.2770 -0.7140 C.2 1 UNK 0.4180 3 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2376 4 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.2182 5 C1 4.7710 -0.0090 0.2040 C.3 1 UNK 0.1773 6 C2 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0814 7 C3 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1761 8 C4 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0623 9 C5 0.6470 -1.5440 0.1350 C.3 1 UNK 0.0073 10 C6 0.3540 -2.9090 0.8250 C.3 1 UNK 0.0221 11 C7 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0268 12 C8 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0090 13 C9 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0212 14 C10 4.2120 -1.0220 1.1620 C.2 1 UNK 0.0021 15 C11 0.2820 -4.1040 -0.1310 C.3 1 UNK 0.0047 16 C12 -0.2820 -1.3080 -1.0620 C.3 1 UNK -0.0256 17 H -1.3340 -1.2750 -0.7410 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 2 1 3 2 3 2 4 4 5 1 5 5 6 1 6 5 14 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 13 1 11 9 16 1 12 9 10 1 13 10 15 1 14 10 11 1 15 11 12 2 16 12 13 1 17 13 14 2 18 16 17 1 @MOLECULE FDBF00157_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7430 -1.2620 -0.6170 C.3 1 UNK -0.0264 2 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4443 3 C1 2.3560 2.2770 -0.7140 C.2 1 UNK 0.4180 4 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2376 5 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.2182 6 C2 4.7710 -0.0090 0.2040 C.3 1 UNK 0.1773 7 C3 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0814 8 C4 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1761 9 C5 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0626 10 C6 0.6470 -1.5440 0.1350 C.3 1 UNK 0.0112 11 C7 0.3540 -2.9090 0.8250 C.3 1 UNK 0.0224 12 C8 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0268 13 C9 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0090 14 C10 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0212 15 C11 4.2120 -1.0220 1.1620 C.2 1 UNK 0.0021 16 C12 0.2820 -4.1040 -0.1310 C.3 1 UNK 0.0047 17 C13 -0.2820 -1.3080 -1.0620 C.3 1 UNK -0.0038 18 H -2.4480 -1.0310 -1.4290 H 1 UNK 0.0313 @BOND 1 1 18 1 2 1 17 1 3 2 8 1 4 2 3 1 5 3 4 2 6 5 6 1 7 6 7 1 8 6 15 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 10 17 1 14 10 11 1 15 11 16 1 16 11 12 1 17 12 13 2 18 13 14 1 19 14 15 2 @MOLECULE FDBF00157_H_4 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7430 -1.2620 -0.6170 C.3 1 UNK 0.0000 2 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4545 3 C1 2.3560 2.2770 -0.7140 C.2 1 UNK 0.2949 4 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2546 5 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.2182 6 C2 4.7710 -0.0090 0.2040 C.3 1 UNK 0.1773 7 C3 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0814 8 C4 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1753 9 C5 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0626 10 C6 0.6470 -1.5440 0.1350 C.3 1 UNK 0.0115 11 C7 0.3540 -2.9090 0.8250 C.3 1 UNK 0.0224 12 C8 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0268 13 C9 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0090 14 C10 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0212 15 C11 4.2120 -1.0220 1.1620 C.2 1 UNK 0.0021 16 C12 0.2820 -4.1040 -0.1310 C.3 1 UNK 0.0047 17 C13 -0.2820 -1.3080 -1.0620 C.3 1 UNK 0.0008 18 H 2.5110 3.0090 0.0920 H 1 UNK 0.1512 @BOND 1 1 17 1 2 2 8 1 3 2 3 1 4 3 4 2 5 3 18 1 6 5 6 1 7 6 7 1 8 6 15 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 10 17 1 14 10 11 1 15 11 16 1 16 11 12 1 17 12 13 2 18 13 14 1 19 14 15 2 @MOLECULE FDBF00157_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4443 2 C 2.3560 2.2770 -0.7140 C.2 1 UNK 0.4180 3 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2376 4 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.2182 5 C1 4.7710 -0.0090 0.2040 C.3 1 UNK 0.1773 6 C2 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0814 7 C3 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1758 8 C4 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0587 9 C5 0.6470 -1.5440 0.1350 C.3 1 UNK -0.0109 10 C6 0.3540 -2.9090 0.8250 C.3 1 UNK 0.0185 11 C7 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0271 12 C8 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0090 13 C9 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0215 14 C10 4.2120 -1.0220 1.1620 C.2 1 UNK 0.0020 15 C11 0.2820 -4.1040 -0.1310 C.3 1 UNK 0.0044 16 H -0.0200 -1.3750 -0.7240 H 1 UNK 0.0323 @BOND 1 1 7 1 2 1 2 1 3 2 3 2 4 4 5 1 5 5 6 1 6 5 14 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 13 1 11 9 16 1 12 9 10 1 13 10 15 1 14 10 11 1 15 11 12 2 16 12 13 1 17 13 14 2 @MOLECULE FDBF00157_H_6 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0720 1.0510 -0.1760 O.3 1 UNK -0.4545 2 C 2.3560 2.2770 -0.7140 C.2 1 UNK 0.2949 3 O1 2.4490 2.5280 -1.9080 O.2 1 UNK -0.2546 4 O2 6.1390 -0.3040 -0.0680 O.3 1 UNK -0.2182 5 C1 4.7710 -0.0090 0.2040 C.3 1 UNK 0.1773 6 C2 4.0220 0.0360 -1.1300 C.3 1 UNK 0.0814 7 C3 2.5100 -0.0730 -0.9350 C.3 1 UNK 0.1753 8 C4 2.1530 -1.4100 -0.2370 C.3 1 UNK 0.0626 9 C5 0.6470 -1.5440 0.1350 C.3 1 UNK 0.0123 10 C6 0.3540 -2.9090 0.8250 C.3 1 UNK 0.0225 11 C7 1.3680 -3.2020 1.9000 C.2 1 UNK -0.0268 12 C8 2.5700 -2.6170 1.9660 C.2 1 UNK -0.0090 13 C9 3.0400 -1.6580 0.9830 C.2 1 UNK -0.0212 14 C10 4.2120 -1.0220 1.1620 C.2 1 UNK 0.0021 15 C11 0.2820 -4.1040 -0.1310 C.3 1 UNK 0.0047 16 H 2.5110 3.0090 0.0920 H 1 UNK 0.1512 @BOND 1 1 7 1 2 1 2 1 3 2 3 2 4 2 16 1 5 4 5 1 6 5 6 1 7 5 14 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 10 15 1 14 10 11 1 15 11 12 2 16 12 13 1 17 13 14 2 @MOLECULE FDBF00158_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6450 -3.1030 -0.4300 C.3 1 UNK 0.1169 2 O 4.4710 -4.0540 0.2270 O.3 1 UNK -0.3556 3 C1 5.0670 -4.9550 -0.6980 C.3 1 UNK 0.1736 4 H 3.1970 -2.4400 0.3250 H 1 UNK 0.0650 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF00158_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1810 -1.4630 -0.2620 O.3 1 UNK -0.3556 2 C -1.0860 -2.5270 0.0410 C.3 1 UNK 0.1169 3 C1 0.2750 -0.8270 0.9200 C.3 1 UNK 0.1736 4 H -1.9410 -2.1160 0.5980 H 1 UNK 0.0650 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 @MOLECULE FDBF00158_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3870 0.5300 -0.2420 C.3 1 UNK 0.1169 2 H -3.3090 -0.0670 -0.1870 H 1 UNK 0.0650 3 O -2.2380 0.8840 -1.6410 O.3 1 UNK -0.3556 4 C1 -1.4150 2.0440 -1.9250 C.3 1 UNK 0.1736 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 @MOLECULE FDBF00158_H_4 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3870 0.5300 -0.2420 C.3 1 UNK 0.1169 2 H -1.6030 -0.1080 0.1940 H 1 UNK 0.0650 3 O -2.2380 0.8840 -1.6410 O.3 1 UNK -0.3556 4 C1 -1.4150 2.0440 -1.9250 C.3 1 UNK 0.1736 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 @MOLECULE FDBF00159_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.2638 2 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.0882 3 C 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.0958 4 C1 -1.8020 -1.4010 0.8870 C.3 1 UNK 0.2024 5 H 1.0160 0.3670 -1.0860 H 1 UNK 0.0537 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 5 1 @MOLECULE FDBF00159_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.2708 2 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.0824 3 C 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.1429 4 C1 -1.8020 -1.4010 0.8870 C.3 1 UNK 0.1430 5 H -2.8390 -1.1720 0.6030 H 1 UNK 0.0672 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 5 1 @MOLECULE FDBF00160_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0047 2 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.1001 3 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0481 4 C1 0.5600 0.8020 0.3940 C.3 1 UNK 0.1201 5 H 1.9510 -0.8750 0.2720 H 1 UNK 0.0328 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF00160_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0170 2 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.1005 3 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0536 4 C1 0.5600 0.8020 0.3940 C.3 1 UNK 0.0845 5 H -0.5070 0.5610 0.2830 H 1 UNK 0.0526 @BOND 1 1 4 1 2 2 3 1 3 3 4 1 4 4 5 1 @MOLECULE FDBF00160_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.2949 2 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.0876 3 C 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.1212 4 C1 0.9070 0.6510 -1.4010 C.3 1 UNK 0.0231 5 H -1.6040 -1.2370 0.6990 H 1 UNK 0.2383 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF00161_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0021 2 C1 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0034 3 C2 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0086 4 C3 -3.5990 -0.1390 -0.0400 C.ar 1 UNK -0.0451 5 C4 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0086 6 C5 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0034 7 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.0998 8 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0429 9 C6 0.5600 0.8020 0.3940 C.3 1 UNK 0.1510 10 H -4.6670 -0.3800 -0.1500 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF00161_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0078 2 C1 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0032 3 C2 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0003 4 C3 -3.5990 -0.1390 -0.0400 C.ar 1 UNK -0.0000 5 C4 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0003 6 C5 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0032 7 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.1001 8 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0491 9 C6 0.5600 0.8020 0.3940 C.3 1 UNK 0.1067 10 H 1.2240 0.0550 0.8550 H 1 UNK 0.0573 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF00161_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.2946 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0827 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.1475 4 C1 -1.0760 -0.2970 0.7290 C.ar 1 UNK -0.0022 5 C2 -0.4810 -1.1650 -0.1640 C.ar 1 UNK -0.0028 6 C3 0.0880 -2.3440 0.3170 C.ar 1 UNK -0.0003 7 C4 0.0500 -2.6310 1.6810 C.ar 1 UNK -0.0000 8 C5 -0.5560 -1.7380 2.5650 C.ar 1 UNK -0.0003 9 C6 -1.1250 -0.5590 2.0840 C.ar 1 UNK -0.0028 10 H 0.8180 2.9060 0.3500 H 1 UNK 0.2383 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00161_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.1001 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0491 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.1067 4 C1 -1.0760 -0.2970 0.7290 C.ar 1 UNK -0.0078 5 C2 -0.4810 -1.1650 -0.1640 C.ar 1 UNK -0.0032 6 C3 0.0880 -2.3440 0.3170 C.ar 1 UNK -0.0003 7 C4 0.0500 -2.6310 1.6810 C.ar 1 UNK -0.0000 8 C5 -0.5560 -1.7380 2.5650 C.ar 1 UNK -0.0003 9 C6 -1.1250 -0.5590 2.0840 C.ar 1 UNK -0.0032 10 H -2.7390 0.9420 -0.0790 H 1 UNK 0.0573 @BOND 1 1 2 1 2 2 3 1 3 3 10 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00161_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.0998 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0429 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.1509 4 C1 -1.0760 -0.2970 0.7290 C.ar 1 UNK -0.0027 5 C2 -0.4810 -1.1650 -0.1640 C.ar 1 UNK -0.0111 6 C3 0.0880 -2.3440 0.3170 C.ar 1 UNK -0.0453 7 C4 0.0500 -2.6310 1.6810 C.ar 1 UNK -0.0083 8 C5 -0.5560 -1.7380 2.5650 C.ar 1 UNK -0.0009 9 C6 -1.1250 -0.5590 2.0840 C.ar 1 UNK -0.0028 10 H 0.5670 -3.0480 -0.3800 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 10 1 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00162_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0451 2 C1 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0084 3 C2 -3.1980 1.1860 0.1340 C.ar 1 UNK 0.0032 4 C3 -3.5990 -0.1390 -0.0400 C.ar 1 UNK 0.0714 5 C4 -2.6470 -1.1570 -0.0720 C.ar 1 UNK 0.0032 6 C5 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0084 7 F -5.2920 -1.8000 -0.3510 F 1 UNK -0.1659 8 C6 -5.0460 -0.4660 -0.1900 C.3 1 UNK 0.4186 9 F1 -5.8060 -0.0920 0.8820 F 1 UNK -0.1659 10 F2 -5.6140 0.1430 -1.2710 F 1 UNK -0.1659 11 H 0.1750 0.7150 0.3540 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 8 9 1 @MOLECULE FDBF00162_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3020 -2.4760 -0.2480 C.ar 1 UNK -0.0451 2 C1 -1.7700 -1.4170 0.5310 C.ar 1 UNK -0.0045 3 C2 -2.6040 -1.6680 1.6210 C.ar 1 UNK 0.0708 4 C3 -2.9700 -2.9780 1.9320 C.ar 1 UNK 0.0038 5 C4 -2.5020 -4.0370 1.1530 C.ar 1 UNK -0.0007 6 C5 -1.6680 -3.7850 0.0640 C.ar 1 UNK -0.0083 7 F -3.9090 -0.9300 3.4850 F 1 UNK -0.1659 8 C6 -3.1040 -0.5370 2.4530 C.3 1 UNK 0.4186 9 F1 -2.1090 0.1940 3.0380 F 1 UNK -0.1659 10 F2 -3.8420 0.3580 1.7340 F 1 UNK -0.1659 11 H -0.6450 -2.2780 -1.1070 H 1 UNK 0.0630 @BOND 1 1 11 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 8 9 1 @MOLECULE FDBF00162_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6590 0.4520 0.3140 C.ar 1 UNK -0.0412 2 C1 -4.0760 1.7680 0.4410 C.ar 1 UNK 0.0637 3 C2 -5.3390 2.1320 -0.0240 C.ar 1 UNK 0.0032 4 C3 -6.1700 1.1770 -0.6100 C.ar 1 UNK -0.0001 5 C4 -5.7360 -0.1430 -0.7320 C.ar 1 UNK -0.0006 6 C5 -4.4730 -0.5080 -0.2670 C.ar 1 UNK -0.0084 7 F -3.7850 4.0480 1.1010 F 1 UNK -0.1659 8 C6 -3.2070 2.8120 1.0630 C.3 1 UNK 0.4180 9 F1 -2.8660 2.5360 2.3550 F 1 UNK -0.1659 10 F2 -2.0290 2.9770 0.3970 F 1 UNK -0.1659 11 H -2.6650 0.1490 0.6750 H 1 UNK 0.0629 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 8 9 1 @MOLECULE FDBF00162_H_4 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 Si -0.4250 -0.8570 -0.0550 Si 1 UNK 0.0000 2 O -1.4890 -1.9860 0.4470 O.3 1 UNK 0.0000 3 O1 0.1900 -1.8430 -1.4390 O.3 1 UNK 0.0000 4 H 0.3620 -0.7000 0.6980 H 1 UNK 0.0000 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 @MOLECULE FDBF00163_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.2635 2 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.0839 3 C 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.1169 4 C1 0.9070 0.6510 -1.4010 C.3 1 UNK -0.0048 5 C2 -1.8020 -1.4010 0.8870 C.3 1 UNK 0.2025 6 H 0.8360 1.6820 -1.0240 H 1 UNK 0.0328 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 6 1 @MOLECULE FDBF00163_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.2708 2 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.0840 3 C 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.1215 4 C1 0.9070 0.6510 -1.4010 C.3 1 UNK 0.0231 5 C2 -1.8020 -1.4010 0.8870 C.3 1 UNK 0.1430 6 H -2.8390 -1.1720 0.6030 H 1 UNK 0.0672 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF00164_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.2705 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0792 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.1477 4 C1 0.9620 3.1900 0.3140 C.3 1 UNK 0.1431 5 C2 -1.0760 -0.2970 0.7290 C.ar 1 UNK -0.0022 6 C3 -0.4810 -1.1650 -0.1640 C.ar 1 UNK -0.0028 7 C4 0.0880 -2.3440 0.3170 C.ar 1 UNK -0.0003 8 C5 0.0500 -2.6310 1.6810 C.ar 1 UNK -0.0000 9 C6 -0.5560 -1.7380 2.5650 C.ar 1 UNK -0.0003 10 C7 -1.1250 -0.5590 2.0840 C.ar 1 UNK -0.0028 11 H 2.0210 3.1150 0.6000 H 1 UNK 0.0672 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 5 1 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00164_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.2631 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0787 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.1477 4 C1 0.9620 3.1900 0.3140 C.3 1 UNK 0.2025 5 C2 -1.0760 -0.2970 0.7290 C.ar 1 UNK -0.0028 6 C3 -0.4810 -1.1650 -0.1640 C.ar 1 UNK -0.0111 7 C4 0.0880 -2.3440 0.3170 C.ar 1 UNK -0.0453 8 C5 0.0500 -2.6310 1.6810 C.ar 1 UNK -0.0083 9 C6 -0.5560 -1.7380 2.5650 C.ar 1 UNK -0.0009 10 C7 -1.1250 -0.5590 2.0840 C.ar 1 UNK -0.0028 11 H 0.5670 -3.0480 -0.3800 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 11 1 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00165_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0215 2 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.2949 3 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0876 4 C1 0.5600 0.8020 0.3940 C.3 1 UNK 0.1211 5 C2 2.1340 -1.1240 -0.0250 C.3 1 UNK 0.0016 6 H 2.6270 3.1310 -0.1910 H 1 UNK 0.2383 @BOND 1 1 5 1 2 1 4 1 3 2 6 1 4 2 3 1 5 3 4 1 @MOLECULE FDBF00165_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0158 2 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.1005 3 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0536 4 C1 0.5600 0.8020 0.3940 C.3 1 UNK 0.0844 5 C2 2.1340 -1.1240 -0.0250 C.3 1 UNK 0.0012 6 H -0.5070 0.5610 0.2830 H 1 UNK 0.0526 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 3 4 1 5 4 6 1 @MOLECULE FDBF00165_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0171 2 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.1001 3 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0478 4 C1 0.5600 0.8020 0.3940 C.3 1 UNK 0.1243 5 C2 2.1340 -1.1240 -0.0250 C.3 1 UNK -0.0248 6 H 2.7760 -1.8890 0.4360 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF00166_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0017 2 C1 -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0042 3 C2 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0029 4 C3 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0003 5 C4 -3.5990 -0.1390 -0.0400 C.ar 1 UNK -0.0000 6 C5 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0003 7 C6 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0029 8 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.0998 9 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0451 10 C7 0.5600 0.8020 0.3940 C.3 1 UNK 0.1241 11 H 1.9510 -0.8750 0.2720 H 1 UNK 0.0331 @BOND 1 1 11 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 10 1 @MOLECULE FDBF00166_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0265 2 C1 -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0039 3 C2 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0035 4 C3 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0086 5 C4 -3.5990 -0.1390 -0.0400 C.ar 1 UNK -0.0451 6 C5 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0086 7 C6 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0035 8 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.0998 9 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0448 10 C7 0.5600 0.8020 0.3940 C.3 1 UNK 0.1283 11 H -4.6670 -0.3800 -0.1500 H 1 UNK 0.0630 @BOND 1 1 10 1 2 2 7 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 10 1 @MOLECULE FDBF00167_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0022 2 C1 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0028 3 C2 -3.1980 1.1860 0.1340 C.ar 1 UNK 0.0036 4 C3 -3.5990 -0.1390 -0.0400 C.ar 1 UNK 0.0714 5 C4 -2.6470 -1.1570 -0.0720 C.ar 1 UNK 0.0036 6 C5 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0028 7 F -5.2920 -1.8000 -0.3510 F 1 UNK -0.1659 8 C6 -5.0460 -0.4660 -0.1900 C.3 1 UNK 0.4186 9 F1 -5.8060 -0.0920 0.8820 F 1 UNK -0.1659 10 F2 -5.6140 0.1430 -1.2710 F 1 UNK -0.1659 11 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.2946 12 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0827 13 C7 0.5600 0.8020 0.3940 C.3 1 UNK 0.1475 14 H 2.6270 3.1310 -0.1910 H 1 UNK 0.2383 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 8 9 1 12 11 14 1 13 11 12 1 14 12 13 1 @MOLECULE FDBF00167_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0078 2 C1 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0032 3 C2 -3.1980 1.1860 0.1340 C.ar 1 UNK 0.0036 4 C3 -3.5990 -0.1390 -0.0400 C.ar 1 UNK 0.0714 5 C4 -2.6470 -1.1570 -0.0720 C.ar 1 UNK 0.0036 6 C5 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0032 7 F -5.2920 -1.8000 -0.3510 F 1 UNK -0.1659 8 C6 -5.0460 -0.4660 -0.1900 C.3 1 UNK 0.4186 9 F1 -5.8060 -0.0920 0.8820 F 1 UNK -0.1659 10 F2 -5.6140 0.1430 -1.2710 F 1 UNK -0.1659 11 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.1001 12 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0491 13 C7 0.5600 0.8020 0.3940 C.3 1 UNK 0.1067 14 H 1.2240 0.0550 0.8550 H 1 UNK 0.0573 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 8 9 1 12 11 12 1 13 12 13 1 14 13 14 1 @MOLECULE FDBF00171_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0555 2 C1 -0.8920 0.4740 0.2430 C.ar 1 UNK 0.0167 3 C2 -1.8450 1.4920 0.2750 C.ar 1 UNK 0.0013 4 C3 -3.1980 1.1860 0.1340 C.ar 1 UNK 0.0000 5 C4 -3.5990 -0.1390 -0.0400 C.ar 1 UNK 0.0000 6 C5 -2.6470 -1.1570 -0.0720 C.ar 1 UNK 0.0000 7 C6 -1.2940 -0.8510 0.0690 C.ar 1 UNK 0.0013 8 O 2.3470 2.1360 0.1850 O.2 1 UNK -0.4090 9 N 0.9750 1.9620 -0.0260 N.2 1 UNK -0.0908 10 C7 0.5600 0.8020 0.3940 C.2 1 UNK 0.0972 11 H 2.6270 3.1310 -0.1910 H 1 UNK 0.3278 @BOND 1 1 10 1 2 2 7 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 11 1 10 8 9 1 11 9 10 2 @MOLECULE FDBF00171_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0555 2 C1 -0.8920 0.4740 0.2430 C.ar 1 UNK 0.0167 3 C2 -1.8450 1.4920 0.2750 C.ar 1 UNK 0.0012 4 C3 -3.1980 1.1860 0.1340 C.ar 1 UNK 0.0039 5 C4 -3.5990 -0.1390 -0.0400 C.ar 1 UNK 0.0714 6 C5 -2.6470 -1.1570 -0.0720 C.ar 1 UNK 0.0039 7 C6 -1.2940 -0.8510 0.0690 C.ar 1 UNK 0.0012 8 F -5.2920 -1.8000 -0.3510 F 1 UNK -0.1659 9 C7 -5.0460 -0.4660 -0.1900 C.3 1 UNK 0.4186 10 F1 -5.8060 -0.0920 0.8820 F 1 UNK -0.1659 11 F2 -5.6140 0.1430 -1.2710 F 1 UNK -0.1659 12 O 2.3470 2.1360 0.1850 O.2 1 UNK -0.4090 13 N 0.9750 1.9620 -0.0260 N.2 1 UNK -0.0908 14 C8 0.5600 0.8020 0.3940 C.2 1 UNK 0.0972 15 H 2.6270 3.1310 -0.1910 H 1 UNK 0.3278 @BOND 1 1 14 1 2 2 7 ar 3 2 3 ar 4 2 14 1 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 11 1 12 9 10 1 13 12 15 1 14 12 13 1 15 13 14 2 @MOLECULE FDBF00171_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9200 -0.6710 0.0490 O.2 1 UNK -0.3740 2 N 0.3920 -0.9760 0.4260 N.2 1 UNK -0.0957 3 C 1.2920 -0.3460 -0.2950 C.2 1 UNK 0.0529 4 C1 0.9070 0.6510 -1.4010 C.3 1 UNK 0.0461 5 C2 -1.8020 -1.4010 0.8870 C.3 1 UNK 0.2884 6 H 2.3570 -0.5260 -0.0890 H 1 UNK 0.0822 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 3 4 1 5 3 6 1 @MOLECULE FDBF00171_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.2 1 UNK -0.3737 2 N -1.0180 2.0720 0.1010 N.2 1 UNK -0.0914 3 C -1.6810 0.9580 0.2190 C.2 1 UNK 0.0748 4 C1 0.9620 3.1900 0.3140 C.3 1 UNK 0.2885 5 C2 -1.0760 -0.2970 0.7290 C.ar 1 UNK 0.0129 6 C3 -0.4810 -1.1650 -0.1640 C.ar 1 UNK 0.0010 7 C4 0.0880 -2.3440 0.3170 C.ar 1 UNK 0.0000 8 C5 0.0500 -2.6310 1.6810 C.ar 1 UNK 0.0000 9 C6 -0.5560 -1.7380 2.5650 C.ar 1 UNK 0.0000 10 C7 -1.1250 -0.5590 2.0840 C.ar 1 UNK 0.0010 11 H -2.7390 0.9420 -0.0790 H 1 UNK 0.0869 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 3 11 1 5 3 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00171_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.2 1 UNK -0.3779 2 N -1.0180 2.0720 0.1010 N.2 1 UNK -0.0916 3 C -1.6810 0.9580 0.2190 C.2 1 UNK 0.0748 4 C1 2.4300 3.0860 0.7100 C.3 1 UNK 0.0543 5 C2 0.9620 3.1900 0.3140 C.3 1 UNK 0.2386 6 C3 -1.0760 -0.2970 0.7290 C.ar 1 UNK 0.0129 7 C4 -0.4810 -1.1650 -0.1640 C.ar 1 UNK 0.0010 8 C5 0.0880 -2.3440 0.3170 C.ar 1 UNK 0.0000 9 C6 0.0500 -2.6310 1.6810 C.ar 1 UNK 0.0000 10 C7 -0.5560 -1.7380 2.5650 C.ar 1 UNK 0.0000 11 C8 -1.1250 -0.5590 2.0840 C.ar 1 UNK 0.0010 12 H -2.7390 0.9420 -0.0790 H 1 UNK 0.0869 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 3 12 1 5 3 6 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00172_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0213 2 C1 3.0250 -2.1860 0.6150 C.3 1 UNK -0.0263 3 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.1001 4 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0478 5 C2 0.5600 0.8020 0.3940 C.3 1 UNK 0.1246 6 C3 2.1340 -1.1240 -0.0250 C.3 1 UNK -0.0030 7 H 3.4730 -2.8490 -0.1400 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 5 1 3 2 7 1 4 2 6 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF00172_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0215 2 C1 3.0250 -2.1860 0.6150 C.3 1 UNK 0.0000 3 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.2949 4 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0876 5 C2 0.5600 0.8020 0.3940 C.3 1 UNK 0.1211 6 C3 2.1340 -1.1240 -0.0250 C.3 1 UNK 0.0016 7 H 2.6270 3.1310 -0.1910 H 1 UNK 0.2383 @BOND 1 1 6 1 2 1 5 1 3 2 6 1 4 3 7 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF00172_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0158 2 C1 3.0250 -2.1860 0.6150 C.3 1 UNK 0.0000 3 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.1005 4 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0536 5 C2 0.5600 0.8020 0.3940 C.3 1 UNK 0.0844 6 C3 2.1340 -1.1240 -0.0250 C.3 1 UNK 0.0012 7 H -0.5070 0.5610 0.2830 H 1 UNK 0.0526 @BOND 1 1 6 1 2 1 5 1 3 2 6 1 4 3 4 1 5 4 5 1 6 5 7 1 @MOLECULE FDBF00173_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0246 2 C1 -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0039 3 C2 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0035 4 C3 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0086 5 C4 -3.5990 -0.1390 -0.0400 C.ar 1 UNK -0.0451 6 C5 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0086 7 C6 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0035 8 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.0998 9 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0448 10 C7 0.5600 0.8020 0.3940 C.3 1 UNK 0.1283 11 C8 2.1340 -1.1240 -0.0250 C.3 1 UNK 0.0019 12 H -4.6670 -0.3800 -0.1500 H 1 UNK 0.0630 @BOND 1 1 11 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 5 6 ar 10 6 7 ar 11 8 9 1 12 9 10 1 @MOLECULE FDBF00173_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0201 2 C1 -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0039 3 C2 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0028 4 C3 -3.1980 1.1860 0.1340 C.ar 1 UNK -0.0003 5 C4 -3.5990 -0.1390 -0.0400 C.ar 1 UNK -0.0000 6 C5 -2.6470 -1.1570 -0.0720 C.ar 1 UNK -0.0003 7 C6 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0028 8 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.0998 9 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0448 10 C7 0.5600 0.8020 0.3940 C.3 1 UNK 0.1280 11 C8 2.1340 -1.1240 -0.0250 C.3 1 UNK -0.0245 12 H 2.7760 -1.8890 0.4360 H 1 UNK 0.0313 @BOND 1 1 11 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF00174_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0017 2 C1 -0.8920 0.4740 0.2430 C.ar 1 UNK -0.0042 3 C2 -1.8450 1.4920 0.2750 C.ar 1 UNK -0.0029 4 C3 -3.1980 1.1860 0.1340 C.ar 1 UNK 0.0036 5 C4 -3.5990 -0.1390 -0.0400 C.ar 1 UNK 0.0714 6 C5 -2.6470 -1.1570 -0.0720 C.ar 1 UNK 0.0036 7 C6 -1.2940 -0.8510 0.0690 C.ar 1 UNK -0.0029 8 F -5.2920 -1.8000 -0.3510 F 1 UNK -0.1659 9 C7 -5.0460 -0.4660 -0.1900 C.3 1 UNK 0.4186 10 F1 -5.8060 -0.0920 0.8820 F 1 UNK -0.1659 11 F2 -5.6140 0.1430 -1.2710 F 1 UNK -0.1659 12 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.0998 13 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0451 14 C8 0.5600 0.8020 0.3940 C.3 1 UNK 0.1241 15 H 1.9510 -0.8750 0.2720 H 1 UNK 0.0331 @BOND 1 1 15 1 2 1 14 1 3 2 7 ar 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 5 ar 8 5 9 1 9 5 6 ar 10 6 7 ar 11 8 9 1 12 9 11 1 13 9 10 1 14 12 13 1 15 13 14 1 @MOLECULE FDBF00175_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK -0.0263 2 C1 3.0250 -2.1860 0.6150 C.3 1 UNK 0.0317 3 C2 3.6450 -3.1030 -0.4300 C.3 1 UNK 0.1423 4 O 4.4710 -4.0540 0.2270 O.3 1 UNK -0.3511 5 C3 5.0670 -4.9550 -0.6980 C.3 1 UNK 0.1741 6 C4 2.1340 -1.1240 -0.0250 C.3 1 UNK -0.0020 7 H 0.8180 0.5110 0.5730 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 7 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF00175_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.0400 2.9360 0.4910 C.3 1 UNK 0.1417 2 C1 7.9130 1.4320 0.7940 C.3 1 UNK 0.0321 3 C2 9.3990 4.8170 0.7390 C.3 1 UNK 0.1168 4 O 9.2920 3.4140 0.9890 O.3 1 UNK -0.3583 5 C3 6.6230 0.8880 0.1540 C.3 1 UNK 0.0026 6 C4 6.4560 -0.5970 0.5260 C.3 1 UNK 0.0001 7 H 10.3700 5.1790 1.1090 H 1 UNK 0.0650 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 3 4 1 5 3 7 1 6 5 6 1 @MOLECULE FDBF00176_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0491 2 C1 -0.8920 0.4740 0.2430 C.ar 1 UNK 0.0167 3 C2 -1.8450 1.4920 0.2750 C.ar 1 UNK 0.0013 4 C3 -3.1980 1.1860 0.1340 C.ar 1 UNK 0.0000 5 C4 -3.5990 -0.1390 -0.0400 C.ar 1 UNK 0.0000 6 C5 -2.6470 -1.1570 -0.0720 C.ar 1 UNK 0.0000 7 C6 -1.2940 -0.8510 0.0690 C.ar 1 UNK 0.0013 8 O 2.3470 2.1360 0.1850 O.2 1 UNK -0.4090 9 N 0.9750 1.9620 -0.0260 N.2 1 UNK -0.0908 10 C7 0.5600 0.8020 0.3940 C.2 1 UNK 0.0968 11 C8 2.1340 -1.1240 -0.0250 C.3 1 UNK 0.0068 12 H 2.6270 3.1310 -0.1910 H 1 UNK 0.3278 @BOND 1 1 11 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 12 1 11 8 9 1 12 9 10 2 @MOLECULE FDBF00176_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0491 2 C1 3.0250 -2.1860 0.6150 C.3 1 UNK 0.0004 3 C2 -0.8920 0.4740 0.2430 C.ar 1 UNK 0.0167 4 C3 -1.8450 1.4920 0.2750 C.ar 1 UNK 0.0013 5 C4 -3.1980 1.1860 0.1340 C.ar 1 UNK 0.0000 6 C5 -3.5990 -0.1390 -0.0400 C.ar 1 UNK 0.0000 7 C6 -2.6470 -1.1570 -0.0720 C.ar 1 UNK 0.0000 8 C7 -1.2940 -0.8510 0.0690 C.ar 1 UNK 0.0013 9 O 2.3470 2.1360 0.1850 O.2 1 UNK -0.4090 10 N 0.9750 1.9620 -0.0260 N.2 1 UNK -0.0908 11 C8 0.5600 0.8020 0.3940 C.2 1 UNK 0.0968 12 C9 2.1340 -1.1240 -0.0250 C.3 1 UNK 0.0064 13 H 2.6270 3.1310 -0.1910 H 1 UNK 0.3278 @BOND 1 1 12 1 2 1 11 1 3 2 12 1 4 3 8 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 13 1 12 9 10 1 13 10 11 2 @MOLECULE FDBF00178_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.2949 2 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0860 3 C 0.5600 0.8020 0.3940 C.3 1 UNK 0.1426 4 H 2.6270 3.1310 -0.1910 H 1 UNK 0.2383 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 @MOLECULE FDBF00178_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.1004 2 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0524 3 C 0.5600 0.8020 0.3940 C.3 1 UNK 0.0991 4 H 1.2240 0.0550 0.8550 H 1 UNK 0.0538 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 @MOLECULE FDBF00178_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.1004 2 N 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0524 3 C 0.5600 0.8020 0.3940 C.3 1 UNK 0.0991 4 H -0.5070 0.5610 0.2830 H 1 UNK 0.0538 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 @MOLECULE FDBF00178_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.2440 -2.9610 -2.2480 O.3 1 UNK -0.0596 2 N 4.4550 -1.8060 -2.2210 N.4 1 UNK -0.0838 3 C 4.6970 -1.0590 -1.1540 C.2 1 UNK 0.1683 4 N1 5.6440 -1.4290 -0.1910 N.2 1 UNK -0.1339 5 H 4.1310 -0.1240 -1.0300 H 1 UNK 0.1090 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 3 4 2 @MOLECULE FDBF00180_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5180 -1.4310 -0.2250 C.ar 1 UNK -0.0511 2 C1 4.3370 -0.4170 0.2700 C.ar 1 UNK -0.0228 3 C2 5.6670 -0.6890 0.5910 C.ar 1 UNK -0.0072 4 C3 6.1780 -1.9760 0.4180 C.ar 1 UNK -0.0006 5 C4 5.3580 -2.9900 -0.0770 C.ar 1 UNK -0.0007 6 C5 4.0280 -2.7180 -0.3980 C.ar 1 UNK -0.0089 7 N 3.8340 1.5410 1.6470 N.ar 1 UNK -0.2895 8 N1 3.3010 2.7130 1.2740 N.ar 1 UNK -0.2180 9 N2 3.0010 2.8370 -0.0270 N.ar 1 UNK -0.2180 10 N3 3.3550 1.6750 -0.5620 N.ar 1 UNK -0.2895 11 C6 3.8490 0.9240 0.4630 C.ar 1 UNK 0.0438 12 H 2.4650 -1.2470 -0.4860 H 1 UNK 0.0624 @BOND 1 1 12 1 2 1 6 ar 3 1 2 ar 4 2 11 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF00181_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.0684 2 C1 -2.1280 1.6480 -0.3530 C.3 1 UNK 0.2086 3 O -0.4460 2.5840 1.1250 O.co2 1 UNK -0.2437 4 C2 -1.5290 1.7730 1.0460 C.2 1 UNK 0.3847 5 O1 -2.0030 1.2290 2.0370 O.co2 1 UNK -0.2437 6 O2 -4.3160 0.5690 1.0340 O.2 1 UNK -0.2649 7 C3 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.3031 8 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2663 9 H -0.9190 -0.6580 -1.3300 H 1 UNK 0.0539 @BOND 1 1 9 1 2 1 8 1 3 2 8 1 4 2 4 1 5 3 4 ar 6 4 5 ar 7 6 7 2 8 7 8 am @MOLECULE FDBF00181_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1155 2 C1 -2.1280 1.6480 -0.3530 C.3 1 UNK 0.1573 3 O -0.4460 2.5840 1.1250 O.co2 1 UNK -0.2442 4 C2 -1.5290 1.7730 1.0460 C.2 1 UNK 0.3785 5 O1 -2.0030 1.2290 2.0370 O.co2 1 UNK -0.2442 6 O2 -4.3160 0.5690 1.0340 O.2 1 UNK -0.2649 7 C3 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.3031 8 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2654 9 H -2.8910 2.4050 -0.5890 H 1 UNK 0.0643 @BOND 1 1 8 1 2 2 9 1 3 2 8 1 4 2 4 1 5 3 4 ar 6 4 5 ar 7 6 7 2 8 7 8 am @MOLECULE FDBF00181_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1151 2 C1 -2.1280 1.6480 -0.3530 C.3 1 UNK 0.2083 3 O -0.4460 2.5840 1.1250 O.co2 1 UNK -0.2437 4 C2 -1.5290 1.7730 1.0460 C.2 1 UNK 0.3847 5 O1 -2.0030 1.2290 2.0370 O.co2 1 UNK -0.2437 6 O2 -4.3160 0.5690 1.0340 O.2 1 UNK -0.2793 7 C3 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2041 8 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2709 9 H -4.1180 -1.1440 -0.0320 H 1 UNK 0.1254 @BOND 1 1 8 1 2 2 8 1 3 2 4 1 4 3 4 ar 5 4 5 ar 6 6 7 2 7 7 8 am 8 7 9 1 @MOLECULE FDBF00182_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0006 2 C1 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0032 3 C2 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0086 4 C3 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0451 5 C4 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0086 6 C5 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0032 7 C6 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1419 8 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2633 9 C7 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.3204 10 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.1929 11 H 3.1860 -1.3730 -0.3070 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 7 10 1 10 8 9 2 11 9 10 am @MOLECULE FDBF00182_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0026 2 C1 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0026 3 C2 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0003 4 C3 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0000 5 C4 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0003 6 C5 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0026 7 C6 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1167 8 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2652 9 C7 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2998 10 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2932 11 H -2.2590 1.3200 -0.4060 H 1 UNK 0.1502 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 8 9 2 10 9 10 am 11 10 11 1 @MOLECULE FDBF00182_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0006 2 C1 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0026 3 C2 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0003 4 C3 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0000 5 C4 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0003 6 C5 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0026 7 C6 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1412 8 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2777 9 C7 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2198 10 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2039 11 H -4.1180 -1.1440 -0.0320 H 1 UNK 0.1269 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 8 9 2 10 9 10 am 11 9 11 1 @MOLECULE FDBF00182_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2777 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2198 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.2039 4 C1 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0006 5 C2 1.9130 1.9880 1.4090 C.ar 1 UNK -0.0026 6 C3 3.1370 1.3480 1.6050 C.ar 1 UNK -0.0003 7 C4 3.9570 1.0610 0.5140 C.ar 1 UNK -0.0000 8 C5 3.5530 1.4140 -0.7740 C.ar 1 UNK -0.0003 9 C6 2.3290 2.0530 -0.9700 C.ar 1 UNK -0.0026 10 C7 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1412 11 H -2.4190 0.8580 0.4550 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 10 1 5 4 9 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00182_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0474 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0083 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0032 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0003 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0006 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0086 7 C6 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1413 8 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2633 9 C7 0.4470 0.4370 1.5710 C.2 1 UNK 0.3204 10 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.1929 11 H 2.7000 0.6740 -1.5990 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 2 7 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 10 1 10 8 9 2 11 9 10 am @MOLECULE FDBF00182_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0029 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0065 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0029 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0003 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0000 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0003 7 C6 2.3960 -0.8240 0.6880 C.3 1 UNK 0.0963 8 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2633 9 C7 0.4470 0.4370 1.5710 C.2 1 UNK 0.3201 10 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.1993 11 H 3.1080 -1.5140 1.1630 H 1 UNK 0.0591 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 10 1 10 8 9 2 11 9 10 am @MOLECULE FDBF00182_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8750 3.6780 -0.8670 C.ar 1 UNK -0.0065 2 C1 8.4060 4.2840 -2.0090 C.ar 1 UNK -0.0029 3 C2 8.5610 5.6710 -2.0580 C.ar 1 UNK -0.0003 4 C3 8.1820 6.4560 -0.9660 C.ar 1 UNK -0.0000 5 C4 7.6550 5.8520 0.1790 C.ar 1 UNK -0.0003 6 C5 7.5080 4.4630 0.2300 C.ar 1 UNK -0.0029 7 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2633 8 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.3201 9 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.1993 10 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.0963 11 H 8.2820 1.7160 -0.0140 H 1 UNK 0.0591 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 9 10 1 11 10 11 1 @MOLECULE FDBF00183_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0593 2 C1 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1154 3 C2 -2.1280 1.6480 -0.3530 C.3 1 UNK 0.2085 4 O -0.4460 2.5840 1.1250 O.co2 1 UNK -0.2437 5 C3 -1.5290 1.7730 1.0460 C.2 1 UNK 0.3847 6 O1 -2.0030 1.2290 2.0370 O.co2 1 UNK -0.2437 7 O2 -4.3160 0.5690 1.0340 O.2 1 UNK -0.2752 8 C4 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2218 9 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2680 10 H -5.1200 -1.8170 0.5080 H 1 UNK 0.0409 @BOND 1 1 8 1 2 1 10 1 3 2 9 1 4 3 9 1 5 3 5 1 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am @MOLECULE FDBF00183_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0948 2 C1 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.0680 3 C2 -2.1280 1.6480 -0.3530 C.3 1 UNK 0.2082 4 O -0.4460 2.5840 1.1250 O.co2 1 UNK -0.2437 5 C3 -1.5290 1.7730 1.0460 C.2 1 UNK 0.3847 6 O1 -2.0030 1.2290 2.0370 O.co2 1 UNK -0.2437 7 O2 -4.3160 0.5690 1.0340 O.2 1 UNK -0.2749 8 C4 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2263 9 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2736 10 H -0.9190 -0.6580 -1.3300 H 1 UNK 0.0539 @BOND 1 1 8 1 2 2 10 1 3 2 9 1 4 3 9 1 5 3 5 1 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am @MOLECULE FDBF00183_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0948 2 C1 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1150 3 C2 -2.1280 1.6480 -0.3530 C.3 1 UNK 0.1570 4 O -0.4460 2.5840 1.1250 O.co2 1 UNK -0.2442 5 C3 -1.5290 1.7730 1.0460 C.2 1 UNK 0.3784 6 O1 -2.0030 1.2290 2.0370 O.co2 1 UNK -0.2442 7 O2 -4.3160 0.5690 1.0340 O.2 1 UNK -0.2749 8 C4 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2263 9 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2727 10 H -2.8910 2.4050 -0.5890 H 1 UNK 0.0643 @BOND 1 1 8 1 2 2 9 1 3 3 10 1 4 3 9 1 5 3 5 1 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am @MOLECULE FDBF00184_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0006 2 C1 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0032 3 C2 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0086 4 C3 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0451 5 C4 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0086 6 C5 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0032 7 C6 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0964 8 C7 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1415 9 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2733 10 C8 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2422 11 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2005 12 H 3.1860 -1.3730 -0.3070 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 12 1 8 5 6 ar 9 7 10 1 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF00184_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0006 2 C1 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0026 3 C2 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0003 4 C3 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0000 5 C4 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0003 6 C5 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0026 7 C6 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0609 8 C7 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1415 9 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2737 10 C8 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2374 11 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2008 12 H -5.1200 -1.8170 0.5080 H 1 UNK 0.0410 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 12 1 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF00184_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0026 2 C1 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0026 3 C2 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0003 4 C3 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0000 5 C4 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0003 6 C5 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0026 7 C6 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0946 8 C7 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1163 9 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2751 10 C8 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2232 11 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.3004 12 H -2.2590 1.3200 -0.4060 H 1 UNK 0.1497 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 8 11 1 10 9 10 2 11 10 11 am 12 11 12 1 @MOLECULE FDBF00184_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0609 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0026 3 C2 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0006 4 C3 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0026 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0003 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0000 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0003 8 C7 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1415 9 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2737 10 C8 0.4470 0.4370 1.5710 C.2 1 UNK 0.2374 11 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2008 12 H -1.7130 0.4140 1.9830 H 1 UNK 0.0410 @BOND 1 1 10 1 2 1 12 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF00184_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0964 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0474 3 C2 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0083 4 C3 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0032 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0003 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0006 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0086 8 C7 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1409 9 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2733 10 C8 0.4470 0.4370 1.5710 C.2 1 UNK 0.2422 11 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2006 12 H 2.7000 0.6740 -1.5990 H 1 UNK 0.0627 @BOND 1 1 10 1 2 2 7 ar 3 2 12 1 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF00184_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0964 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0029 3 C2 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0065 4 C3 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0029 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0003 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0000 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0003 8 C7 2.3960 -0.8240 0.6880 C.3 1 UNK 0.0958 9 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2733 10 C8 0.4470 0.4370 1.5710 C.2 1 UNK 0.2418 11 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2070 12 H 3.1080 -1.5140 1.1630 H 1 UNK 0.0591 @BOND 1 1 10 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 12 1 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF00186_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4570 -1.9270 0.7500 C.3 1 UNK -0.0167 2 C1 -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0006 3 C2 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0026 4 C3 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0003 5 C4 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0000 6 C5 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0003 7 C6 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0026 8 C7 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0823 9 C8 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1415 10 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2733 11 C9 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2413 12 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2006 13 H -5.7810 -2.9570 0.5420 H 1 UNK 0.0317 @BOND 1 1 8 1 2 1 13 1 3 2 7 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 11 1 11 9 12 1 12 10 11 2 13 11 12 am @MOLECULE FDBF00186_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4570 -1.9270 0.7500 C.3 1 UNK 0.0101 2 C1 -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0006 3 C2 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0032 4 C3 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0086 5 C4 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0451 6 C5 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0086 7 C6 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0032 8 C7 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0868 9 C8 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1415 10 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2733 11 C9 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2417 12 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2006 13 H 3.1860 -1.3730 -0.3070 H 1 UNK 0.0630 @BOND 1 1 8 1 2 2 7 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 13 1 9 6 7 ar 10 8 11 1 11 9 12 1 12 10 11 2 13 11 12 am @MOLECULE FDBF00186_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4570 -1.9270 0.7500 C.3 1 UNK 0.0101 2 C1 -0.5350 -0.7250 -1.2340 C.ar 1 UNK -0.0026 3 C2 -0.1980 -1.1230 0.0600 C.ar 1 UNK -0.0026 4 C3 1.1370 -1.3550 0.3920 C.ar 1 UNK -0.0003 5 C4 2.1340 -1.1890 -0.5690 C.ar 1 UNK -0.0000 6 C5 1.7960 -0.7910 -1.8630 C.ar 1 UNK -0.0003 7 C6 0.4620 -0.5580 -2.1950 C.ar 1 UNK -0.0026 8 C7 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0851 9 C8 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1163 10 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2751 11 C9 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2227 12 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.3004 13 H -2.2590 1.3200 -0.4060 H 1 UNK 0.1497 @BOND 1 1 8 1 2 2 7 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 11 1 10 9 12 1 11 10 11 2 12 11 12 am 13 12 13 1 @MOLECULE FDBF00186_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6570 -0.9310 -0.0030 C.ar 1 UNK -0.0006 2 C1 2.8770 -0.1430 -1.1260 C.ar 1 UNK -0.0026 3 C2 3.9210 0.7810 -1.1280 C.ar 1 UNK -0.0003 4 C3 4.7390 0.9120 -0.0060 C.ar 1 UNK -0.0000 5 C4 4.5120 0.1170 1.1190 C.ar 1 UNK -0.0003 6 C5 3.4680 -0.8070 1.1200 C.ar 1 UNK -0.0026 7 C6 1.5340 -1.9270 -0.0010 C.3 1 UNK 0.1415 8 C7 -1.5570 1.2600 0.9090 C.3 1 UNK 0.0050 9 C8 -1.8060 -0.1720 0.4470 C.3 1 UNK 0.0562 10 O -0.5020 -0.6060 -1.5510 O.2 1 UNK -0.2737 11 C9 -0.6220 -0.7330 -0.3350 C.2 1 UNK 0.2372 12 N 0.3030 -1.3530 0.4930 N.am 1 UNK -0.2008 13 H -2.7020 -0.2470 -0.1860 H 1 UNK 0.0408 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 8 9 1 10 9 11 1 11 9 13 1 12 10 11 2 13 11 12 am @MOLECULE FDBF00188_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.8340 1.5410 1.6470 N.ar 1 UNK -0.2978 2 N1 3.3010 2.7130 1.2740 N.ar 1 UNK -0.2186 3 N2 3.0010 2.8370 -0.0270 N.ar 1 UNK -0.2186 4 N3 3.3550 1.6750 -0.5620 N.ar 1 UNK -0.2978 5 C 3.8490 0.9240 0.4630 C.ar 1 UNK 0.0004 6 H 4.2220 -0.1000 0.3160 H 1 UNK 0.0323 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 @MOLECULE FDBF00188_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.3150 -0.7120 -0.9970 N.ar 1 UNK -0.2978 2 N1 -6.4660 -0.3290 -1.5660 N.ar 1 UNK -0.2186 3 N2 -6.1800 0.8050 -2.1920 N.ar 1 UNK -0.2186 4 N3 -4.8560 1.1420 -2.0230 N.ar 1 UNK -0.2978 5 C -4.3860 0.1940 -1.2960 C.ar 1 UNK 0.0004 6 H -3.3480 0.1070 -0.9430 H 1 UNK 0.0323 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 @MOLECULE FDBF00188_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2363 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0463 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.0228 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.1051 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.2180 6 H -2.6260 1.1740 0.0370 H 1 UNK 0.1924 @BOND 1 1 2 ar 2 1 6 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00191_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8890 1.7580 -0.6090 C.3 1 UNK 0.1688 2 N -0.5740 2.0250 -0.0390 N.3 1 UNK -0.1256 3 O -4.1680 2.2010 -0.2200 O.3 1 UNK -0.4477 4 C1 -2.9240 2.3620 0.3250 C.2 1 UNK 0.3305 5 O1 -2.6810 2.9100 1.3930 O.2 1 UNK -0.2489 6 C2 -5.2530 2.7310 0.5490 C.3 1 UNK 0.2086 7 C3 -6.5500 2.4730 -0.1860 C.3 1 UNK 0.0513 8 H -2.0740 0.6800 -0.7190 H 1 UNK 0.0631 @BOND 1 1 8 1 2 1 2 1 3 1 4 1 4 3 4 1 5 3 6 1 6 4 5 2 7 6 7 1 @MOLECULE FDBF00191_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2050 1.8300 0.5080 O.3 1 UNK -0.4475 2 C 0.5390 1.5560 -0.6070 C.2 1 UNK 0.3346 3 O1 0.9800 2.3890 -1.3890 O.2 1 UNK -0.2485 4 C1 -0.4690 3.2160 0.7490 C.3 1 UNK 0.2086 5 C2 -1.2960 3.3480 2.0100 C.3 1 UNK 0.0513 6 N 0.0620 -0.3740 -1.9550 N.3 1 UNK -0.2347 7 C3 0.7220 0.0530 -0.7270 C.3 1 UNK 0.1943 8 H -1.0130 -0.1430 -1.9280 H 1 UNK 0.1419 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 7 1 5 4 5 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF00191_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7290 -2.8110 0.9190 O.3 1 UNK -0.4475 2 C 2.4760 -2.3130 1.1530 C.2 1 UNK 0.3346 3 O1 1.9220 -2.2670 2.2440 O.2 1 UNK -0.2485 4 C1 4.4200 -3.3100 2.0690 C.3 1 UNK 0.2086 5 C2 5.2160 -2.1840 2.6930 C.3 1 UNK 0.0513 6 N 0.4410 -2.0770 -0.1010 N.3 1 UNK -0.2347 7 C3 1.8780 -1.8360 -0.1600 C.3 1 UNK 0.1943 8 H -0.0560 -1.7390 -1.0220 H 1 UNK 0.1419 @BOND 1 1 2 1 2 1 4 1 3 2 7 1 4 2 3 2 5 4 5 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF00193_H_10 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8750 3.6780 -0.8670 C.ar 1 UNK -0.0222 2 C1 8.4060 4.2840 -2.0090 C.ar 1 UNK -0.0043 3 C2 8.5610 5.6710 -2.0580 C.ar 1 UNK -0.0003 4 C3 8.1820 6.4560 -0.9660 C.ar 1 UNK -0.0000 5 C4 7.6550 5.8520 0.1790 C.ar 1 UNK -0.0003 6 C5 7.5080 4.4630 0.2300 C.ar 1 UNK -0.0043 7 C6 7.7010 2.1630 -0.8340 C.3 1 UNK 0.0260 8 C7 8.5170 0.0000 0.2040 C.3 1 UNK -0.0260 9 C8 8.5170 1.5360 0.3170 C.3 1 UNK 0.0001 10 H 7.4820 -0.3710 0.1830 H 1 UNK 0.0313 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 8 10 1 10 8 9 1 @MOLECULE FDBF00193_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1300 -0.5530 0.5450 C.3 1 UNK 0.0260 2 C1 -2.4490 -2.0160 0.3630 C.ar 1 UNK -0.0222 3 C2 -3.7660 -2.4410 0.4410 C.ar 1 UNK -0.0043 4 C3 -4.0610 -3.7940 0.2730 C.ar 1 UNK -0.0003 5 C4 -3.0340 -4.7060 0.0280 C.ar 1 UNK -0.0000 6 C5 -1.7130 -4.2650 -0.0480 C.ar 1 UNK -0.0003 7 C6 -1.4190 -2.9120 0.1210 C.ar 1 UNK -0.0043 8 C7 -1.8890 1.7580 -0.6090 C.3 1 UNK -0.0260 9 C8 -2.1470 0.2510 -0.7620 C.3 1 UNK 0.0001 10 H -0.8960 1.9590 -0.1790 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 2 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 10 1 @MOLECULE FDBF00193_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0265 2 C1 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0046 3 C2 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0003 4 C3 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0000 5 C4 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0003 6 C5 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0046 7 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.0001 8 C7 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0001 9 C8 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0000 10 H 1.8200 0.3930 0.0330 H 1 UNK 0.0361 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF00193_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0228 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0126 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0454 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0083 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0009 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0043 7 C6 2.9830 -1.7730 0.1490 C.3 1 UNK 0.0004 8 C7 2.4710 0.7700 0.2440 C.3 1 UNK 0.0263 9 C8 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0047 10 H -2.0740 0.4970 1.2550 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 9 1 10 8 9 1 @MOLECULE FDBF00193_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0222 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0043 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0003 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0000 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0003 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0043 7 C6 2.9830 -1.7730 0.1490 C.3 1 UNK -0.0260 8 C7 2.4710 0.7700 0.2440 C.3 1 UNK 0.0260 9 C8 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0001 10 H 3.2030 -2.6620 -0.4610 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF00193_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2840 -2.9910 -0.6860 C.ar 1 UNK -0.0299 2 C1 3.6120 -4.2080 -0.0880 C.ar 1 UNK -0.0490 3 C2 3.8870 -5.3220 -0.8810 C.ar 1 UNK -0.0086 4 C3 3.8330 -5.2200 -2.2710 C.ar 1 UNK -0.0006 5 C4 3.5050 -4.0040 -2.8690 C.ar 1 UNK -0.0004 6 C5 3.2300 -2.8890 -2.0760 C.ar 1 UNK -0.0049 7 C6 2.9830 -1.7730 0.1490 C.3 1 UNK 0.0257 8 C7 2.4710 0.7700 0.2440 C.3 1 UNK 0.0004 9 C8 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0047 10 H 3.6590 -4.3060 1.0060 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 9 1 10 8 9 1 @MOLECULE FDBF00193_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK -0.0181 2 C1 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0042 3 C2 1.7000 3.5630 -1.2320 C.ar 1 UNK -0.0225 4 C3 0.9450 3.8350 -0.0880 C.ar 1 UNK -0.0043 5 C4 0.9050 5.1330 0.4280 C.ar 1 UNK -0.0003 6 C5 1.5850 6.1650 -0.2250 C.ar 1 UNK -0.0000 7 C6 2.2940 5.9020 -1.3990 C.ar 1 UNK -0.0003 8 C7 2.3600 4.5980 -1.8990 C.ar 1 UNK -0.0043 9 C8 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0221 10 H 3.6240 1.8390 -0.6050 H 1 UNK 0.0319 @BOND 1 1 9 1 2 1 2 1 3 1 10 1 4 3 8 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00193_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4860 -0.0190 0.0580 C.ar 1 UNK -0.0265 2 C1 -6.2040 0.8500 -0.7640 C.ar 1 UNK -0.0046 3 C2 -7.5500 1.1050 -0.5030 C.ar 1 UNK -0.0003 4 C3 -8.1780 0.4910 0.5810 C.ar 1 UNK -0.0000 5 C4 -7.4600 -0.3770 1.4030 C.ar 1 UNK -0.0003 6 C5 -6.1140 -0.6320 1.1420 C.ar 1 UNK -0.0046 7 C6 -4.0130 -0.2970 -0.2280 C.3 1 UNK 0.0001 8 C7 -3.5640 -1.7150 0.2160 C.3 1 UNK 0.0001 9 C8 -2.3210 -2.2000 -0.5390 C.3 1 UNK 0.0000 10 H -3.3730 0.5090 0.1580 H 1 UNK 0.0361 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF00193_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0770 0.2390 0.2720 C.3 1 UNK -0.0181 2 C1 0.1160 1.6720 0.8050 C.3 1 UNK -0.0042 3 C2 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0225 4 C3 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0043 5 C4 4.6210 -0.4370 -0.1030 C.ar 1 UNK -0.0003 6 C5 5.1240 0.8510 -0.2880 C.ar 1 UNK -0.0000 7 C6 4.2740 1.8790 -0.6970 C.ar 1 UNK -0.0003 8 C7 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0043 9 C8 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0221 10 H -0.9660 -0.0110 0.0290 H 1 UNK 0.0319 @BOND 1 1 9 1 2 1 10 1 3 1 2 1 4 3 9 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00193_H_9 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8780 0.5940 -0.5140 C.ar 1 UNK -0.0222 2 C1 2.0460 -0.2830 -1.1910 C.ar 1 UNK -0.0049 3 C2 2.0250 -1.6280 -0.8210 C.ar 1 UNK -0.0087 4 C3 2.8360 -2.0770 0.2210 C.ar 1 UNK -0.0451 5 C4 3.6690 -1.1820 0.8930 C.ar 1 UNK -0.0087 6 C5 3.6900 0.1630 0.5230 C.ar 1 UNK -0.0049 7 C6 1.8770 2.9140 -0.1590 C.3 1 UNK 0.0047 8 C7 1.9030 4.3770 -0.6040 C.3 1 UNK 0.0004 9 C8 2.9020 2.0500 -0.9160 C.3 1 UNK 0.0264 10 H 2.8200 -3.1370 0.5140 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 9 1 10 7 8 1 @MOLECULE FDBF00194_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1300 -0.5530 0.5450 C.3 1 UNK 0.0275 2 C1 -2.4490 -2.0160 0.3630 C.ar 1 UNK -0.0222 3 C2 -3.7660 -2.4410 0.4410 C.ar 1 UNK -0.0043 4 C3 -4.0610 -3.7940 0.2730 C.ar 1 UNK -0.0003 5 C4 -3.0340 -4.7060 0.0280 C.ar 1 UNK -0.0000 6 C5 -1.7130 -4.2650 -0.0480 C.ar 1 UNK -0.0003 7 C6 -1.4190 -2.9120 0.1210 C.ar 1 UNK -0.0043 8 C7 -1.8890 1.7580 -0.6090 C.3 1 UNK 0.0704 9 C8 -2.1470 0.2510 -0.7620 C.3 1 UNK 0.0194 10 N -0.5740 2.0250 -0.0390 N.3 1 UNK -0.1375 11 H -2.6380 2.1950 0.0670 H 1 UNK 0.0515 @BOND 1 1 9 1 2 1 2 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 10 1 11 8 11 1 @MOLECULE FDBF00194_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0221 2 C1 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0043 3 C2 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0003 4 C3 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0000 5 C4 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0003 6 C5 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0043 7 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2454 8 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.0278 9 C7 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0232 10 C8 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0845 11 H -3.2600 0.8290 -0.1270 H 1 UNK 0.1413 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF00194_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0264 2 C1 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0046 3 C2 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0003 4 C3 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0000 5 C4 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0003 6 C5 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0046 7 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.1314 8 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.0015 9 C7 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0206 10 C8 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.1093 11 H 1.8200 0.3930 0.0330 H 1 UNK 0.0362 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 8 9 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF00194_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4410 -2.0770 -0.1010 N.3 1 UNK -0.2454 2 C 2.1960 -0.3450 -0.3600 C.3 1 UNK 0.0232 3 C1 1.8780 -1.8360 -0.1600 C.3 1 UNK 0.0845 4 C2 3.9600 1.4590 -0.7190 C.ar 1 UNK -0.0221 5 C3 4.0480 1.9150 -2.0260 C.ar 1 UNK -0.0043 6 C4 4.2990 3.2670 -2.2650 C.ar 1 UNK -0.0003 7 C5 4.4580 4.1460 -1.1940 C.ar 1 UNK -0.0000 8 C6 4.3670 3.6740 0.1160 C.ar 1 UNK -0.0003 9 C7 4.1160 2.3230 0.3550 C.ar 1 UNK -0.0043 10 C8 3.6890 -0.0010 -0.4610 C.3 1 UNK 0.0278 11 H -0.0560 -1.7390 -1.0220 H 1 UNK 0.1413 @BOND 1 1 11 1 2 1 3 1 3 2 10 1 4 2 3 1 5 4 5 ar 6 4 10 1 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00194_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4230 -1.3900 -1.7050 N.3 1 UNK -0.1314 2 C -0.7910 -1.1400 -0.4230 C.3 1 UNK 0.1097 3 C1 0.7290 -1.1590 -0.5670 C.3 1 UNK 0.0252 4 C2 1.4140 -0.8760 0.7720 C.3 1 UNK 0.0279 5 C3 2.9160 -0.9280 0.6540 C.ar 1 UNK -0.0227 6 C4 3.6150 0.2280 0.3400 C.ar 1 UNK -0.0126 7 C5 5.0050 0.1790 0.2300 C.ar 1 UNK -0.0454 8 C6 5.6790 -1.0250 0.4350 C.ar 1 UNK -0.0083 9 C7 4.9630 -2.1800 0.7500 C.ar 1 UNK -0.0009 10 C8 3.5740 -2.1310 0.8600 C.ar 1 UNK -0.0043 11 H 5.5700 1.0900 -0.0180 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 11 1 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00194_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3540 1.5300 -0.2210 C.ar 1 UNK -0.0264 2 C1 -0.5530 1.9890 -1.5050 C.ar 1 UNK -0.0046 3 C2 -0.5840 3.3660 -1.7290 C.ar 1 UNK -0.0003 4 C3 -0.4150 4.2490 -0.6630 C.ar 1 UNK -0.0000 5 C4 -0.2160 3.7560 0.6270 C.ar 1 UNK -0.0003 6 C5 -0.1850 2.3800 0.8510 C.ar 1 UNK -0.0046 7 C6 -0.3210 0.0240 0.0230 C.3 1 UNK 0.0015 8 C7 2.0560 -0.0340 0.9850 C.3 1 UNK 0.1093 9 C8 0.5830 -0.3900 1.2140 C.3 1 UNK 0.0206 10 N 2.5550 -0.7010 -0.2130 N.3 1 UNK -0.1314 11 H -1.3370 -0.3920 0.0930 H 1 UNK 0.0362 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 9 1 10 8 10 1 11 8 9 1 @MOLECULE FDBF00194_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.0011 2 N 8.5350 -6.4050 0.0180 N.3 1 UNK -0.1317 3 C1 9.0870 -5.7600 -1.1840 C.3 1 UNK 0.1054 4 C2 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0236 5 C3 11.2850 -4.2510 0.1560 C.ar 1 UNK -0.0225 6 C4 11.9470 -4.4330 -1.0610 C.ar 1 UNK -0.0043 7 C5 13.2590 -4.9130 -1.0770 C.ar 1 UNK -0.0003 8 C6 13.9300 -5.1860 0.1200 C.ar 1 UNK -0.0000 9 C7 13.2770 -4.9730 1.3360 C.ar 1 UNK -0.0003 10 C8 11.9590 -4.5140 1.3540 C.ar 1 UNK -0.0043 11 H 7.9790 -3.9000 -0.9610 H 1 UNK 0.0334 @BOND 1 1 3 1 2 1 11 1 3 1 4 1 4 2 3 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00194_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.0252 2 N 8.5350 -6.4050 0.0180 N.3 1 UNK -0.1314 3 C1 9.0870 -5.7600 -1.1840 C.3 1 UNK 0.1097 4 C2 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0279 5 C3 11.2850 -4.2510 0.1560 C.ar 1 UNK -0.0222 6 C4 11.9470 -4.4330 -1.0610 C.ar 1 UNK -0.0049 7 C5 13.2590 -4.9130 -1.0770 C.ar 1 UNK -0.0087 8 C6 13.9300 -5.1860 0.1200 C.ar 1 UNK -0.0451 9 C7 13.2770 -4.9730 1.3360 C.ar 1 UNK -0.0087 10 C8 11.9590 -4.5140 1.3540 C.ar 1 UNK -0.0049 11 H 14.9630 -5.5650 0.1200 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 11 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00195_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4790 1.4640 -0.8680 C.3 1 UNK 0.0547 2 C1 0.4580 2.0670 -2.2590 C.3 1 UNK 0.0050 3 O 1.9040 2.8170 0.4710 O.2 1 UNK -0.2752 4 C2 1.7870 1.7820 -0.1890 C.2 1 UNK 0.2215 5 N 2.8080 0.8580 -0.3640 N.am 1 UNK -0.2732 6 C3 4.1600 1.1230 0.1180 C.3 1 UNK 0.0758 7 C4 5.0390 -0.0050 -0.4420 C.3 1 UNK 0.0205 8 C5 4.1860 -0.7040 -1.4980 C.3 1 UNK 0.0331 9 C6 2.7420 -0.3820 -1.1280 C.3 1 UNK 0.1790 10 C7 5.4240 -0.8620 0.7610 C.3 1 UNK 0.0018 11 C8 5.4930 0.1480 1.8940 C.3 1 UNK 0.0018 12 C9 4.2880 1.0440 1.6440 C.3 1 UNK 0.0198 13 O1 2.0790 -2.6280 -0.9360 O.co2 1 UNK -0.2438 14 C10 2.1440 -1.4520 -0.2650 C.2 1 UNK 0.3825 15 O2 1.7660 -1.2950 0.8870 O.co2 1 UNK -0.2438 16 H -0.3180 1.8880 -0.2400 H 1 UNK 0.0408 @BOND 1 1 2 1 2 1 16 1 3 1 4 1 4 3 4 2 5 4 5 am 6 5 9 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 1 11 7 10 1 12 8 9 1 13 9 14 1 14 10 11 1 15 11 12 1 16 13 14 ar 17 14 15 ar @MOLECULE FDBF00195_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9040 2.8170 0.4710 O.2 1 UNK -0.2793 2 C 1.7870 1.7820 -0.1890 C.2 1 UNK 0.2040 3 N 2.8080 0.8580 -0.3640 N.am 1 UNK -0.2761 4 C1 4.1600 1.1230 0.1180 C.3 1 UNK 0.0755 5 C2 5.0390 -0.0050 -0.4420 C.3 1 UNK 0.0204 6 C3 4.1860 -0.7040 -1.4980 C.3 1 UNK 0.0331 7 C4 2.7420 -0.3820 -1.1280 C.3 1 UNK 0.1788 8 C5 5.4240 -0.8620 0.7610 C.3 1 UNK 0.0018 9 C6 5.4930 0.1480 1.8940 C.3 1 UNK 0.0018 10 C7 4.2880 1.0440 1.6440 C.3 1 UNK 0.0198 11 O1 2.0790 -2.6280 -0.9360 O.co2 1 UNK -0.2438 12 C8 2.1440 -1.4520 -0.2650 C.2 1 UNK 0.3825 13 O2 1.7660 -1.2950 0.8870 O.co2 1 UNK -0.2438 14 H 0.8330 1.5500 -0.6850 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 14 1 3 2 3 am 4 3 7 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 6 1 9 5 8 1 10 6 7 1 11 7 12 1 12 8 9 1 13 9 10 1 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00196_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.9750 0.6460 -1.6590 O.3 1 UNK -0.2832 2 C -5.1290 0.0740 -0.7560 C.ar 1 UNK 0.2339 3 C1 -3.7510 0.1880 -0.9400 C.ar 1 UNK 0.0408 4 C2 -2.8950 -0.3960 -0.0210 C.ar 1 UNK -0.0231 5 C3 -3.3770 -1.0890 1.0760 C.ar 1 UNK -0.0011 6 C4 -4.7550 -1.2030 1.2600 C.ar 1 UNK 0.0451 7 C5 -5.6310 -0.6210 0.3440 C.ar 1 UNK 0.2342 8 O1 -6.9740 -0.7390 0.5340 O.3 1 UNK -0.2831 9 C6 -1.4010 -0.2720 -0.2200 C.3 1 UNK 0.0003 10 H -0.9630 0.6150 0.2610 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 10 1 @MOLECULE FDBF00196_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2060 -0.7450 -1.1420 C.3 1 UNK 0.0003 2 O 2.7510 2.0230 -0.4360 O.3 1 UNK -0.2832 3 C1 2.1430 0.8090 -0.3260 C.ar 1 UNK 0.2339 4 C2 0.8300 0.6560 -0.7730 C.ar 1 UNK 0.0408 5 C3 0.2160 -0.5790 -0.6570 C.ar 1 UNK -0.0231 6 C4 0.8750 -1.6660 -0.1080 C.ar 1 UNK -0.0011 7 C5 2.1870 -1.5130 0.3390 C.ar 1 UNK 0.0451 8 C6 2.8210 -0.2760 0.2310 C.ar 1 UNK 0.2342 9 O1 4.1030 -0.1380 0.6720 O.3 1 UNK -0.2831 10 H -1.9880 -0.5450 -0.3950 H 1 UNK 0.0361 @BOND 1 1 5 1 2 1 10 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 @MOLECULE FDBF00197_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.9750 0.6460 -1.6590 O.3 1 UNK -0.2832 2 C -5.1290 0.0740 -0.7560 C.ar 1 UNK 0.2339 3 C1 -3.7510 0.1880 -0.9400 C.ar 1 UNK 0.0411 4 C2 -2.8950 -0.3960 -0.0210 C.ar 1 UNK -0.0191 5 C3 -3.3770 -1.0890 1.0760 C.ar 1 UNK -0.0008 6 C4 -4.7550 -1.2030 1.2600 C.ar 1 UNK 0.0451 7 C5 -5.6310 -0.6210 0.3440 C.ar 1 UNK 0.2342 8 O1 -6.9740 -0.7390 0.5340 O.3 1 UNK -0.2831 9 C6 -0.7850 0.9750 0.4560 C.3 1 UNK -0.0181 10 C7 -1.1020 2.2470 -0.3490 C.3 1 UNK -0.0042 11 C8 -1.4010 -0.2720 -0.2200 C.3 1 UNK 0.0222 12 H 0.2980 0.8850 0.6280 H 1 UNK 0.0319 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 10 1 11 9 11 1 12 9 12 1 @MOLECULE FDBF00198_H_10 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6300 -17.9680 -0.0970 C.3 1 UNK -0.0003 2 C1 14.1750 -18.1680 1.3600 C.3 1 UNK -0.0000 3 C2 15.8890 -17.0810 -0.1190 C.3 1 UNK -0.0000 4 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0045 5 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK -0.0264 6 H 11.3930 -17.6500 -0.9560 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF00198_H_11 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1620 -0.0710 1.0620 C.3 1 UNK -0.0042 2 C1 3.3070 0.1250 0.0530 C.3 1 UNK -0.0264 3 C2 1.9270 -1.5700 1.2980 C.3 1 UNK -0.0003 4 C3 0.8940 0.6690 0.5710 C.3 1 UNK -0.0003 5 C4 -0.3070 0.6150 1.5230 C.3 1 UNK -0.0000 6 H 3.5490 1.1950 -0.0360 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 2 6 1 5 4 5 1 @MOLECULE FDBF00198_H_12 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5030 -2.3210 -0.1370 C.3 1 UNK -0.0191 2 C1 2.9150 -2.6460 -1.6150 C.3 1 UNK -0.0042 3 C2 2.4450 -3.7170 0.5690 C.3 1 UNK -0.0042 4 C3 3.7140 -1.5430 0.5180 C.3 1 UNK -0.0039 5 C4 3.9820 -0.1600 -0.0960 C.3 1 UNK -0.0003 6 H 1.5430 -1.7980 -0.0170 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 6 1 3 1 4 1 4 1 3 1 5 4 5 1 @MOLECULE FDBF00198_H_13 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9810 -3.7070 0.2090 C.3 1 UNK -0.0264 2 C1 -3.0060 -2.8550 1.5920 C.3 1 UNK -0.0003 3 C2 -2.6010 -1.3810 1.4810 C.3 1 UNK -0.0000 4 C3 -1.8170 -3.8310 1.5000 C.3 1 UNK -0.0042 5 C4 -2.3110 -5.2670 1.7070 C.3 1 UNK -0.0003 6 H -1.5200 -3.9340 -0.7220 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 4 1 3 2 3 1 4 2 4 1 5 4 5 1 @MOLECULE FDBF00198_H_14 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9810 -3.7070 0.2090 C.3 1 UNK -0.0003 2 C1 -3.0060 -2.8550 1.5920 C.3 1 UNK -0.0264 3 C2 -1.8170 -3.8310 1.5000 C.3 1 UNK -0.0042 4 C3 -2.3110 -5.2670 1.7070 C.3 1 UNK -0.0003 5 C4 -1.7320 -4.0230 -1.0890 C.3 1 UNK -0.0000 6 H -2.7150 -1.7970 1.5120 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 3 1 3 2 3 1 4 2 6 1 5 3 4 1 @MOLECULE FDBF00198_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6570 0.4520 -0.0400 C.3 1 UNK -0.0045 2 C1 -0.6270 -0.3840 -0.0370 C.3 1 UNK -0.0003 3 C2 1.8960 -0.4430 -0.0280 C.3 1 UNK -0.0264 4 C3 -1.9040 0.4580 -0.0210 C.3 1 UNK -0.0000 5 H 2.8100 0.1690 -0.0230 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 @MOLECULE FDBF00198_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK -0.0264 2 C1 0.7600 2.7870 0.0370 C.3 1 UNK -0.0000 3 C2 -0.6520 2.2000 0.1140 C.3 1 UNK -0.0003 4 C3 -1.6980 3.2040 0.6150 C.3 1 UNK -0.0045 5 H -3.5740 2.1640 -0.1340 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF00198_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2500 -0.8550 -1.5860 C.3 1 UNK -0.0225 2 C1 3.5510 -2.3500 -1.4530 C.3 1 UNK -0.0045 3 C2 4.5440 -0.0180 -1.6750 C.3 1 UNK -0.0042 4 C3 5.3900 0.0170 -0.3960 C.3 1 UNK -0.0003 5 H 2.5790 -0.5190 -0.7820 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 2 1 3 1 5 1 4 3 4 1 @MOLECULE FDBF00198_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.7250 -1.1770 0.3660 C.3 1 UNK -0.0039 2 C1 8.1060 0.3090 0.3500 C.3 1 UNK -0.0003 3 C2 8.8690 -1.9850 -0.2640 C.3 1 UNK -0.0003 4 C3 6.3710 -1.4430 -0.3520 C.3 1 UNK -0.0225 5 C4 5.9880 -2.9280 -0.3500 C.3 1 UNK -0.0045 6 H 5.5510 -0.8790 0.1180 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 4 5 1 5 4 6 1 @MOLECULE FDBF00198_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6530 -2.5620 0.1810 C.3 1 UNK -0.0264 2 C1 -4.1410 -2.6930 -0.4930 C.3 1 UNK -0.0003 3 C2 -3.8730 -3.8340 -1.4810 C.3 1 UNK -0.0000 4 C3 -3.0990 -2.7640 0.6460 C.3 1 UNK -0.0045 5 C4 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0000 6 H -0.9590 -2.5660 1.0350 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 2 5 1 5 2 4 1 @MOLECULE FDBF00198_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6440 2.4600 -0.0470 C.3 1 UNK -0.0042 2 C1 -4.5670 3.7210 -0.9180 C.3 1 UNK -0.0003 3 C2 -3.6260 2.5060 1.1110 C.3 1 UNK -0.0264 4 C3 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0000 5 C4 -4.4290 1.2220 -0.9480 C.3 1 UNK -0.0003 6 H -2.5670 2.5520 0.8170 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 1 3 1 3 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF00198_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7530 0.8470 0.7000 C.3 1 UNK -0.0042 2 C1 1.3310 1.9940 1.5410 C.3 1 UNK -0.0003 3 C2 -0.7850 0.9750 0.4560 C.3 1 UNK -0.0003 4 C3 -1.1020 2.2470 -0.3490 C.3 1 UNK -0.0000 5 C4 1.5750 0.7250 -0.6060 C.3 1 UNK -0.0264 6 C5 -1.4010 -0.2720 -0.2200 C.3 1 UNK -0.0000 7 H 2.5680 0.2670 -0.4810 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 3 4 1 5 3 6 1 6 5 7 1 @MOLECULE FDBF00198_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7530 0.8470 0.7000 C.3 1 UNK -0.0003 2 C1 1.3310 1.9940 1.5410 C.3 1 UNK -0.0000 3 C2 -0.7850 0.9750 0.4560 C.3 1 UNK -0.0042 4 C3 -1.1020 2.2470 -0.3490 C.3 1 UNK -0.0003 5 C4 1.5750 0.7250 -0.6060 C.3 1 UNK -0.0000 6 C5 -1.4010 -0.2720 -0.2200 C.3 1 UNK -0.0264 7 H -2.4880 -0.3620 -0.0750 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 3 4 1 5 3 6 1 6 6 7 1 @MOLECULE FDBF00198_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6300 -17.9680 -0.0970 C.3 1 UNK -0.0003 2 C1 15.8890 -17.0810 -0.1190 C.3 1 UNK -0.0000 3 C2 14.1750 -18.1680 1.3600 C.3 1 UNK -0.0000 4 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0045 5 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK -0.0264 6 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF00202_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.9750 0.6460 -1.6590 O.3 1 UNK -0.2832 2 C -5.1290 0.0740 -0.7560 C.ar 1 UNK 0.2339 3 C1 -3.7510 0.1880 -0.9400 C.ar 1 UNK 0.0411 4 C2 -2.8950 -0.3960 -0.0210 C.ar 1 UNK -0.0188 5 C3 -3.3770 -1.0890 1.0760 C.ar 1 UNK -0.0008 6 C4 -4.7550 -1.2030 1.2600 C.ar 1 UNK 0.0451 7 C5 -5.6310 -0.6210 0.3440 C.ar 1 UNK 0.2342 8 O1 -6.9740 -0.7390 0.5340 O.3 1 UNK -0.2831 9 C6 0.7530 0.8470 0.7000 C.3 1 UNK -0.0221 10 C7 1.3310 1.9940 1.5410 C.3 1 UNK -0.0045 11 C8 -0.7850 0.9750 0.4560 C.3 1 UNK 0.0004 12 C9 -1.1020 2.2470 -0.3490 C.3 1 UNK 0.0000 13 C10 -1.4010 -0.2720 -0.2200 C.3 1 UNK 0.0261 14 H 1.3370 0.7600 -0.2280 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 14 1 11 9 11 1 12 9 10 1 13 11 12 1 14 11 13 1 @MOLECULE FDBF00202_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3610 1.1190 0.2740 O.3 1 UNK -0.2832 2 C 5.2870 0.3260 0.0000 C.ar 1 UNK 0.2339 3 C1 4.0280 0.9060 -0.1580 C.ar 1 UNK 0.0411 4 C2 2.9370 0.0970 -0.4340 C.ar 1 UNK -0.0188 5 C3 3.0720 -1.2770 -0.5570 C.ar 1 UNK -0.0008 6 C4 4.3310 -1.8570 -0.3990 C.ar 1 UNK 0.0451 7 C5 5.4380 -1.0560 -0.1200 C.ar 1 UNK 0.2342 8 O1 6.6620 -1.6340 0.0330 O.3 1 UNK -0.2831 9 C6 0.7530 0.8470 0.7000 C.3 1 UNK 0.0004 10 C7 1.3310 1.9940 1.5410 C.3 1 UNK 0.0000 11 C8 -0.7850 0.9750 0.4560 C.3 1 UNK -0.0221 12 C9 -1.1020 2.2470 -0.3490 C.3 1 UNK -0.0045 13 C10 1.5750 0.7250 -0.6060 C.3 1 UNK 0.0261 14 H -1.2240 0.0880 -0.0250 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 13 1 11 9 11 1 12 9 10 1 13 11 12 1 14 11 14 1 @MOLECULE FDBF00202_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.9750 0.6460 -1.6590 O.3 1 UNK -0.2832 2 C -5.1290 0.0740 -0.7560 C.ar 1 UNK 0.2339 3 C1 -3.7510 0.1880 -0.9400 C.ar 1 UNK 0.0411 4 C2 -2.8950 -0.3960 -0.0210 C.ar 1 UNK -0.0188 5 C3 -3.3770 -1.0890 1.0760 C.ar 1 UNK -0.0008 6 C4 -4.7550 -1.2030 1.2600 C.ar 1 UNK 0.0451 7 C5 -5.6310 -0.6210 0.3440 C.ar 1 UNK 0.2342 8 O1 -6.9740 -0.7390 0.5340 O.3 1 UNK -0.2831 9 C6 0.7530 0.8470 0.7000 C.3 1 UNK -0.0039 10 C7 1.3310 1.9940 1.5410 C.3 1 UNK -0.0003 11 C8 -0.7850 0.9750 0.4560 C.3 1 UNK 0.0040 12 C9 -1.1020 2.2470 -0.3490 C.3 1 UNK 0.0003 13 C10 1.5750 0.7250 -0.6060 C.3 1 UNK -0.0264 14 C11 -1.4010 -0.2720 -0.2200 C.3 1 UNK 0.0264 15 H 2.5680 0.2670 -0.4810 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 14 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 13 1 11 9 11 1 12 9 10 1 13 11 12 1 14 11 14 1 15 13 15 1 @MOLECULE FDBF00202_H_4 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3610 1.1190 0.2740 O.3 1 UNK -0.2832 2 C 5.2870 0.3260 0.0000 C.ar 1 UNK 0.2339 3 C1 4.0280 0.9060 -0.1580 C.ar 1 UNK 0.0411 4 C2 2.9370 0.0970 -0.4340 C.ar 1 UNK -0.0188 5 C3 3.0720 -1.2770 -0.5570 C.ar 1 UNK -0.0008 6 C4 4.3310 -1.8570 -0.3990 C.ar 1 UNK 0.0451 7 C5 5.4380 -1.0560 -0.1200 C.ar 1 UNK 0.2342 8 O1 6.6620 -1.6340 0.0330 O.3 1 UNK -0.2831 9 C6 0.7530 0.8470 0.7000 C.3 1 UNK 0.0040 10 C7 1.3310 1.9940 1.5410 C.3 1 UNK 0.0003 11 C8 -0.7850 0.9750 0.4560 C.3 1 UNK -0.0039 12 C9 -1.1020 2.2470 -0.3490 C.3 1 UNK -0.0003 13 C10 1.5750 0.7250 -0.6060 C.3 1 UNK 0.0264 14 C11 -1.4010 -0.2720 -0.2200 C.3 1 UNK -0.0264 15 H -2.4880 -0.3620 -0.0750 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 13 1 11 9 11 1 12 9 10 1 13 11 12 1 14 11 14 1 15 14 15 1 @MOLECULE FDBF00203_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.9750 0.6460 -1.6590 O.3 1 UNK -0.2832 2 C -5.1290 0.0740 -0.7560 C.ar 1 UNK 0.2337 3 C1 -3.7510 0.1880 -0.9400 C.ar 1 UNK 0.0371 4 C2 -2.8950 -0.3960 -0.0210 C.ar 1 UNK -0.0417 5 C3 -3.3770 -1.0890 1.0760 C.ar 1 UNK -0.0048 6 C4 -4.7550 -1.2030 1.2600 C.ar 1 UNK 0.0448 7 C5 -5.6310 -0.6210 0.3440 C.ar 1 UNK 0.2342 8 O1 -6.9740 -0.7390 0.5340 O.3 1 UNK -0.2831 9 H -1.8080 -0.3050 -0.1660 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF00203_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.2290 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.1728 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK 0.0400 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK 0.0033 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK 0.0035 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK 0.0452 7 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.5028 8 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.2833 9 H -2.8180 0.0800 -2.2310 H 1 UNK 0.2923 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 7 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 9 1 @MOLECULE FDBF00203_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1530 -0.7350 -1.3370 O.3 1 UNK -0.5028 2 O1 1.6580 0.8650 0.0350 O.3 1 UNK -0.2833 3 C 0.7260 -1.2870 -0.4450 C.ar 1 UNK 0.1728 4 C1 1.6310 -0.4810 0.2390 C.ar 1 UNK 0.2290 5 C2 2.5220 -1.0560 1.1460 C.ar 1 UNK 0.0452 6 C3 2.5030 -2.4340 1.3640 C.ar 1 UNK 0.0035 7 C4 1.5930 -3.2360 0.6760 C.ar 1 UNK 0.0033 8 C5 0.7030 -2.6620 -0.2310 C.ar 1 UNK 0.0400 9 H -1.1200 -1.2460 -1.4590 H 1 UNK 0.2923 @BOND 1 1 9 1 2 1 3 1 3 2 4 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00204_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9250 -0.6610 -1.0410 O.2 1 UNK -0.2976 2 C 4.0000 -0.9250 -0.2740 C.2 1 UNK 0.1622 3 O1 5.2870 -2.5930 0.8920 O.3 1 UNK -0.2122 4 C1 3.9750 -2.1880 0.5620 C.3 1 UNK 0.2416 5 H 3.1410 -0.2490 -0.1600 H 1 UNK 0.1060 @BOND 1 1 2 2 2 2 5 1 3 2 4 1 4 3 4 1 @MOLECULE FDBF00205_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.1020 3.8580 0.7110 Cl 1 UNK -0.0822 2 C -4.9350 2.6550 0.3230 C.ar 1 UNK 0.0577 3 C1 -4.7340 1.5750 1.1830 C.ar 1 UNK 0.0111 4 C2 -3.7880 0.5990 0.8690 C.ar 1 UNK -0.0037 5 C3 -3.0640 0.7240 -0.3000 C.ar 1 UNK -0.0264 6 C4 -3.2450 1.7820 -1.1670 C.ar 1 UNK -0.0037 7 C5 -4.1910 2.7580 -0.8520 C.ar 1 UNK 0.0111 8 C6 -2.0330 -0.3410 -0.6430 C.3 1 UNK 0.0002 9 H -1.0420 -0.0930 -0.2350 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar 9 8 9 1 @MOLECULE FDBF00205_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.8220 1.6300 -0.3910 Cl 1 UNK -0.0822 2 C -4.1860 1.1860 -0.0970 C.ar 1 UNK 0.0577 3 C1 -3.8490 0.4890 1.0640 C.ar 1 UNK 0.0111 4 C2 -2.5230 0.1290 1.3020 C.ar 1 UNK -0.0037 5 C3 -1.5540 0.4720 0.3760 C.ar 1 UNK -0.0264 6 C4 -1.8680 1.1640 -0.7810 C.ar 1 UNK -0.0037 7 C5 -3.1950 1.5240 -1.0190 C.ar 1 UNK 0.0111 8 C6 -0.1140 0.0810 0.6340 C.3 1 UNK 0.0002 9 H 0.5650 0.8130 0.1730 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar 9 8 9 1 @MOLECULE FDBF00205_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.8310 0.7600 2.7040 Cl 1 UNK -0.0829 2 C 1.8130 0.5490 1.3020 C.ar 1 UNK 0.0499 3 C1 1.5570 -0.4690 0.3880 C.ar 1 UNK -0.0347 4 C2 2.3600 -0.6250 -0.7380 C.ar 1 UNK -0.0118 5 C3 3.4290 0.2450 -0.9520 C.ar 1 UNK -0.0224 6 C4 3.6900 1.2670 -0.0400 C.ar 1 UNK -0.0034 7 C5 2.8820 1.4190 1.0870 C.ar 1 UNK 0.0105 8 C6 4.2930 0.0830 -2.1570 C.3 1 UNK 0.0310 9 H 0.7200 -1.1670 0.5370 H 1 UNK 0.0638 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00207_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.5470 0.3710 0.2500 Cl 1 UNK -0.0822 2 C -2.8660 0.0330 0.1080 C.ar 1 UNK 0.0577 3 C1 -2.3950 -0.7280 -0.9620 C.ar 1 UNK 0.0111 4 C2 -1.0320 -1.0020 -1.0770 C.ar 1 UNK -0.0037 5 C3 -0.1730 -0.5080 -0.1190 C.ar 1 UNK -0.0250 6 C4 -0.6110 0.2460 0.9490 C.ar 1 UNK -0.0037 7 C5 -1.9740 0.5190 1.0640 C.ar 1 UNK 0.0111 8 C6 1.3180 -0.8070 -0.2450 C.3 1 UNK 0.0192 9 N 3.0220 -2.5590 0.3170 N.3 1 UNK -0.1314 10 C7 1.6130 -2.1880 0.3840 C.3 1 UNK 0.1094 11 H 1.9090 0.0100 0.1950 H 1 UNK 0.0376 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 7 ar 9 8 11 1 10 8 10 1 11 9 10 1 @MOLECULE FDBF00211_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0690 -1.3430 1.0030 C.3 1 UNK 0.1805 2 C1 1.7380 -1.2920 -0.2350 C.ar 1 UNK 0.0002 3 C2 1.0720 -1.6300 0.9430 C.ar 1 UNK 0.0031 4 C3 -0.3180 -1.7510 0.9490 C.ar 1 UNK 0.0369 5 C4 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1381 6 C5 -0.3750 -1.1960 -1.4020 C.ar 1 UNK 0.0369 7 C6 1.0150 -1.0750 -1.4070 C.ar 1 UNK 0.0031 8 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4799 9 H -4.0680 -0.9420 0.7730 H 1 UNK 0.0811 @BOND 1 1 8 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 9 6 7 ar @MOLECULE FDBF00211_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5430 -0.4130 -1.6080 O.3 1 UNK -0.4714 2 C 4.8970 -0.8170 -1.4120 C.3 1 UNK 0.2525 3 C1 0.7640 0.6310 0.5230 C.ar 1 UNK -0.0421 4 C2 1.4940 0.3080 -0.6170 C.ar 1 UNK 0.0286 5 C3 2.8240 -0.0960 -0.4960 C.ar 1 UNK 0.1381 6 C4 3.4170 -0.1730 0.7640 C.ar 1 UNK 0.0369 7 C5 2.6810 0.1520 1.9030 C.ar 1 UNK 0.0025 8 C6 1.3510 0.5550 1.7820 C.ar 1 UNK -0.0081 9 H -0.2850 0.9500 0.4270 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 5 1 3 3 4 ar 4 3 9 1 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00211_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0120 -0.2420 -0.6370 C.ar 1 UNK 0.0031 2 C1 -5.0160 -0.5850 0.7150 C.ar 1 UNK -0.0004 3 C2 -6.2270 -0.7670 1.3840 C.ar 1 UNK -0.0054 4 C3 -7.4320 -0.6060 0.7020 C.ar 1 UNK -0.0109 5 C4 -7.4280 -0.2630 -0.6500 C.ar 1 UNK 0.1309 6 C5 -6.2170 -0.0810 -1.3200 C.ar 1 UNK 0.0363 7 O -8.5980 -0.1020 -1.3290 O.3 1 UNK -0.4720 8 C6 -9.1430 -1.2570 -1.9640 C.3 1 UNK 0.2524 9 H -8.3870 -0.7510 1.2290 H 1 UNK 0.0660 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 7 1 8 5 6 ar 9 7 8 1 @MOLECULE FDBF00211_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0363 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1387 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK 0.0363 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0052 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0449 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0052 7 O -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4714 8 C6 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.2525 9 H -3.7310 1.7120 -0.4080 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 7 8 1 @MOLECULE FDBF00211_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.4130 2.8720 1.8390 O.3 1 UNK -0.4720 2 C 14.8950 3.6260 2.9570 C.3 1 UNK 0.2524 3 C1 16.5340 0.8250 -0.3810 C.ar 1 UNK 0.0031 4 C2 17.3920 1.8000 -0.8940 C.ar 1 UNK -0.0004 5 C3 17.2770 3.1350 -0.4950 C.ar 1 UNK -0.0054 6 C4 16.2780 3.5010 0.4140 C.ar 1 UNK -0.0109 7 C5 15.4170 2.5280 0.9350 C.ar 1 UNK 0.1309 8 C6 15.5550 1.1940 0.5430 C.ar 1 UNK 0.0363 9 H 16.1600 4.5520 0.7160 H 1 UNK 0.0660 @BOND 1 1 7 1 2 1 2 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00214_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9200 0.4000 -1.2720 C.3 1 UNK 0.0094 2 O 3.7720 -0.2460 -1.5600 O.3 1 UNK -0.2176 3 C1 3.3810 0.8490 -0.7330 C.3 1 UNK 0.2144 4 O1 1.5770 1.7040 0.6390 O.3 1 UNK -0.2207 5 C2 1.9690 0.5940 -0.1700 C.3 1 UNK 0.1806 6 H -0.0690 0.2260 -0.8240 H 1 UNK 0.0339 @BOND 1 1 6 1 2 1 5 1 3 2 3 1 4 3 5 1 5 4 5 1 @MOLECULE FDBF00214_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9200 0.4000 -1.2720 C.3 1 UNK 0.0379 2 O 3.7720 -0.2460 -1.5600 O.3 1 UNK -0.2250 3 C1 3.3810 0.8490 -0.7330 C.3 1 UNK 0.1609 4 O1 1.5770 1.7040 0.6390 O.3 1 UNK -0.2208 5 C2 1.9690 0.5940 -0.1700 C.3 1 UNK 0.1782 6 H 4.1390 0.9840 0.0530 H 1 UNK 0.0688 @BOND 1 1 5 1 2 2 3 1 3 3 5 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF00214_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1770 -1.9470 -1.5360 O.3 1 UNK -0.2208 2 C 0.2770 -1.1430 -0.4380 C.3 1 UNK 0.1782 3 O1 2.2520 -0.7910 -1.7480 O.3 1 UNK -0.2250 4 C1 1.2530 -0.0880 -0.9980 C.3 1 UNK 0.1609 5 C2 -0.9540 -0.5760 0.2830 C.3 1 UNK 0.0379 6 H 1.7480 0.5460 -0.2480 H 1 UNK 0.0688 @BOND 1 1 2 1 2 2 4 1 3 2 5 1 4 3 4 1 5 4 6 1 @MOLECULE FDBF00214_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4160 0.5050 -0.1360 C.3 1 UNK 0.0094 2 C1 -3.0690 -1.3430 1.0030 C.3 1 UNK 0.2144 3 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.2176 4 O1 -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.2207 5 C2 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.1806 6 H -3.8470 1.2990 0.3700 H 1 UNK 0.0339 @BOND 1 1 6 1 2 1 5 1 3 2 3 1 4 2 5 1 5 4 5 1 @MOLECULE FDBF00214_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6500 0.8260 1.4880 C.3 1 UNK 0.1700 2 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.3794 3 O1 4.9840 1.1350 1.0160 O.3 1 UNK -0.2205 4 C1 3.9840 0.1330 1.2210 C.3 1 UNK 0.1812 5 C2 3.9600 -0.7770 -0.0100 C.3 1 UNK 0.0382 6 H 1.2610 1.7920 0.1530 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 4 1 3 2 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF00214_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4170 3.9350 -0.2310 O.3 1 UNK -0.2177 2 C 1.8930 2.6330 0.0930 C.3 1 UNK 0.2111 3 O1 1.3180 0.3090 0.0340 O.3 1 UNK -0.3818 4 C1 0.8050 1.6150 -0.2320 C.3 1 UNK 0.1435 5 C2 -0.4790 1.8320 0.5660 C.3 1 UNK 0.0345 6 H 2.2450 0.1220 -0.5280 H 1 UNK 0.2104 @BOND 1 1 2 1 2 2 4 1 3 3 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF00214_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9240 -0.2180 -0.6920 C.3 1 UNK 0.0382 2 C1 1.4950 -2.2680 -0.1620 C.3 1 UNK 0.1700 3 O 0.3830 -1.6470 -0.7720 O.3 1 UNK -0.3794 4 O1 2.7600 -2.0790 -2.1970 O.3 1 UNK -0.2205 5 C2 2.7730 -1.7370 -0.8080 C.3 1 UNK 0.1812 6 H -0.5260 -1.5100 -0.1680 H 1 UNK 0.2105 @BOND 1 1 5 1 2 2 5 1 3 2 3 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF00214_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0140 -4.9340 -0.3630 O.3 1 UNK -0.2207 2 C -0.7960 -4.3430 0.0960 C.3 1 UNK 0.1806 3 O1 1.0570 -2.9750 -0.6250 O.3 1 UNK -0.2176 4 C1 -0.1450 -3.5990 -1.0650 C.3 1 UNK 0.2144 5 C2 -1.1340 -3.4000 1.2420 C.3 1 UNK 0.0094 6 H -1.8150 -2.6190 0.8740 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 4 1 3 2 5 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF00214_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3440 -1.3650 -0.7750 C.3 1 UNK 0.2144 2 O -0.1570 -1.6930 -2.1560 O.3 1 UNK -0.2176 3 C1 -1.5630 -2.1350 -0.2280 C.3 1 UNK 0.1806 4 O1 -1.8610 -1.7090 1.1050 O.3 1 UNK -0.2207 5 C2 -2.7860 -1.8620 -1.1240 C.3 1 UNK 0.0094 6 H -3.6830 -2.3320 -0.6940 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 3 1 3 3 5 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF00215_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0690 -1.3430 1.0030 C.3 1 UNK 0.2408 2 C1 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0449 3 C2 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0052 4 C3 -0.3180 -1.7510 0.9490 C.ar 1 UNK 0.0363 5 C4 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1386 6 C5 -0.3750 -1.1960 -1.4020 C.ar 1 UNK 0.0363 7 C6 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0052 8 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4726 9 O1 -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.2162 10 C7 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.2292 11 H 2.8340 -1.1970 -0.2390 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 10 1 3 2 7 ar 4 2 11 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 8 1 10 6 7 ar 11 9 10 1 @MOLECULE FDBF00215_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.4731 2 O1 4.9840 1.1350 1.0160 O.3 1 UNK -0.2237 3 C 3.9840 0.1330 1.2210 C.3 1 UNK 0.1742 4 C1 2.6500 0.8260 1.4880 C.3 1 UNK 0.2337 5 C2 -1.7030 2.1830 -0.4560 C.ar 1 UNK 0.0002 6 C3 -0.7680 2.2220 -1.4900 C.ar 1 UNK 0.0031 7 C4 0.5870 2.0440 -1.2120 C.ar 1 UNK 0.0369 8 C5 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1387 9 C6 0.0720 1.7870 1.1350 C.ar 1 UNK 0.0369 10 C7 -1.2840 1.9650 0.8560 C.ar 1 UNK 0.0031 11 H 3.9670 -0.5210 0.3370 H 1 UNK 0.0700 @BOND 1 1 8 1 2 1 4 1 3 2 3 1 4 3 11 1 5 3 4 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00215_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8160 -0.0370 -0.2800 O.3 1 UNK -0.4732 2 C -4.6540 1.0870 0.5810 C.3 1 UNK 0.2408 3 C1 -4.4220 -1.2520 0.2140 C.ar 1 UNK 0.1309 4 C2 -3.4270 -1.9890 -0.4270 C.ar 1 UNK -0.0109 5 C3 -3.0350 -3.2250 0.0860 C.ar 1 UNK -0.0054 6 C4 -3.6390 -3.7250 1.2400 C.ar 1 UNK -0.0004 7 C5 -4.6340 -2.9880 1.8810 C.ar 1 UNK 0.0031 8 C6 -5.0260 -1.7510 1.3680 C.ar 1 UNK 0.0363 9 O1 -5.4970 2.5110 -1.1600 O.3 1 UNK -0.2162 10 C7 -4.3910 2.3270 -0.2710 C.3 1 UNK 0.2292 11 H -2.9440 -1.6030 -1.3370 H 1 UNK 0.0660 @BOND 1 1 3 1 2 1 2 1 3 2 10 1 4 3 4 ar 5 3 8 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF00215_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3020 -2.4760 -0.2480 C.ar 1 UNK 0.1381 2 C1 -1.7700 -1.4170 0.5310 C.ar 1 UNK 0.0286 3 C2 -2.6040 -1.6680 1.6210 C.ar 1 UNK -0.0421 4 C3 -2.9700 -2.9780 1.9320 C.ar 1 UNK -0.0081 5 C4 -2.5020 -4.0370 1.1530 C.ar 1 UNK 0.0025 6 C5 -1.6680 -3.7850 0.0640 C.ar 1 UNK 0.0369 7 C6 0.4550 -3.2420 -1.6550 C.3 1 UNK 0.2408 8 O -0.4820 -2.2290 -1.3190 O.3 1 UNK -0.4726 9 O1 2.4120 -3.6220 -3.0000 O.3 1 UNK -0.2162 10 C7 1.6900 -2.6150 -2.2950 C.3 1 UNK 0.2292 11 H -2.9730 -0.8340 2.2350 H 1 UNK 0.0631 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 7 10 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF00215_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.4760 0.9900 0.5630 O.3 1 UNK -0.3784 2 O1 -3.2420 1.8110 -0.8810 O.3 1 UNK -0.4728 3 C -5.3760 2.3250 0.0840 C.3 1 UNK 0.1847 4 C1 -3.9120 2.7120 -0.0010 C.3 1 UNK 0.2370 5 C2 0.7670 1.1150 -0.1680 C.ar 1 UNK 0.0002 6 C3 -0.0030 0.1160 -0.7400 C.ar 1 UNK 0.0031 7 C4 -1.3570 0.3510 -0.9810 C.ar 1 UNK 0.0369 8 C5 -1.9210 1.5820 -0.6460 C.ar 1 UNK 0.1387 9 C6 -1.1320 2.5780 -0.0710 C.ar 1 UNK 0.0369 10 C7 0.2220 2.3430 0.1700 C.ar 1 UNK 0.0031 11 H -6.5250 0.6670 0.6400 H 1 UNK 0.2106 @BOND 1 1 3 1 2 1 11 1 3 2 8 1 4 2 4 1 5 3 4 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00218_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4799 2 C -3.0690 -1.3430 1.0030 C.3 1 UNK 0.1805 3 C1 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0217 4 C2 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0011 5 C3 -0.3180 -1.7510 0.9490 C.ar 1 UNK 0.0366 6 C4 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1381 7 C5 -0.3750 -1.1960 -1.4020 C.ar 1 UNK 0.0366 8 C6 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0011 9 C7 3.2240 -1.1630 -0.2410 C.3 1 UNK 0.0310 10 H -4.0680 -0.9420 0.7730 H 1 UNK 0.0811 @BOND 1 1 6 1 2 1 2 1 3 2 10 1 4 3 8 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00218_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0002 2 C1 2.6500 0.8260 1.4880 C.3 1 UNK 0.2525 3 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.4714 4 C2 -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0262 5 C3 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0015 6 C4 0.5870 2.0440 -1.2120 C.ar 1 UNK 0.0366 7 C5 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1387 8 C6 0.0720 1.7870 1.1350 C.ar 1 UNK 0.0366 9 C7 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0015 10 H -3.6740 1.4310 -0.9710 H 1 UNK 0.0361 @BOND 1 1 10 1 2 1 4 1 3 2 3 1 4 3 7 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00218_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4400 1.1280 -0.0740 O.3 1 UNK -0.4720 2 C 6.8630 2.4730 -0.2880 C.3 1 UNK 0.2524 3 C1 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0223 4 C2 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0096 5 C3 4.6210 -0.4370 -0.1030 C.ar 1 UNK -0.0113 6 C4 5.1240 0.8510 -0.2880 C.ar 1 UNK 0.1309 7 C5 4.2740 1.8790 -0.6970 C.ar 1 UNK 0.0359 8 C6 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0012 9 C7 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0310 10 H 5.2780 -1.2580 0.2190 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 6 1 3 3 9 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00218_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4714 2 C -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2525 3 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0002 4 C2 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0262 5 C3 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0015 6 C4 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.0366 7 C5 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1387 8 C6 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0366 9 C7 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0015 10 H -0.7070 2.2740 0.9840 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 7 1 3 3 4 1 4 3 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00218_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8650 -0.2340 0.4470 C.ar 1 UNK -0.0262 2 C1 -4.5110 0.9830 0.5830 C.ar 1 UNK -0.0015 3 C2 -5.8700 1.0720 0.2810 C.ar 1 UNK 0.0366 4 C3 -6.5640 -0.0580 -0.1510 C.ar 1 UNK 0.1387 5 C4 -5.8980 -1.2770 -0.2820 C.ar 1 UNK 0.0366 6 C5 -4.5390 -1.3660 0.0190 C.ar 1 UNK -0.0015 7 C6 -2.3930 -0.3300 0.7730 C.3 1 UNK 0.0002 8 O -7.8900 0.0290 -0.4450 O.3 1 UNK -0.4714 9 C7 -8.5380 -1.1650 -0.8810 C.3 1 UNK 0.2525 10 H -1.6960 -0.1390 -0.0560 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 7 10 1 10 8 9 1 @MOLECULE FDBF00221_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0690 -1.3430 1.0030 C.3 1 UNK 0.2337 2 C1 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0217 3 C2 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0011 4 C3 -0.3180 -1.7510 0.9490 C.ar 1 UNK 0.0366 5 C4 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1386 6 C5 -0.3750 -1.1960 -1.4020 C.ar 1 UNK 0.0366 7 C6 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0011 8 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4731 9 O1 -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.2237 10 C7 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.1742 11 C8 3.2240 -1.1630 -0.2410 C.3 1 UNK 0.0310 12 H -4.4270 0.1420 0.0950 H 1 UNK 0.0700 @BOND 1 1 8 1 2 1 10 1 3 2 7 ar 4 2 11 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 8 1 10 6 7 ar 11 9 10 1 12 10 12 1 @MOLECULE FDBF00221_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.4726 2 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0262 3 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0015 4 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK 0.0366 5 C3 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1387 6 C4 0.0720 1.7870 1.1350 C.ar 1 UNK 0.0366 7 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0015 8 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0002 9 O1 4.9840 1.1350 1.0160 O.3 1 UNK -0.2162 10 C7 3.9840 0.1330 1.2210 C.3 1 UNK 0.2292 11 C8 2.6500 0.8260 1.4880 C.3 1 UNK 0.2408 12 H -3.6740 1.4310 -0.9710 H 1 UNK 0.0361 @BOND 1 1 5 1 2 1 11 1 3 2 3 ar 4 2 8 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 12 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF00222_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0690 -1.3430 1.0030 C.3 1 UNK 0.1805 2 C1 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0220 3 C2 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0012 4 C3 -0.3180 -1.7510 0.9490 C.ar 1 UNK 0.0366 5 C4 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1381 6 C5 -0.3750 -1.1960 -1.4020 C.ar 1 UNK 0.0366 7 C6 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0012 8 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4799 9 C7 3.2240 -1.1630 -0.2410 C.3 1 UNK 0.0264 10 C8 3.6850 0.2640 0.0850 C.3 1 UNK 0.0050 11 H -4.0680 -0.9420 0.7730 H 1 UNK 0.0811 @BOND 1 1 8 1 2 1 11 1 3 2 7 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 8 1 10 6 7 ar 11 9 10 1 @MOLECULE FDBF00222_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6500 -0.1460 0.2720 C.ar 1 UNK -0.0223 2 C1 1.3500 -0.0640 1.4570 C.ar 1 UNK -0.0012 3 C2 2.6520 0.4340 1.4360 C.ar 1 UNK 0.0366 4 C3 3.2260 0.8380 0.2310 C.ar 1 UNK 0.1387 5 C4 2.4960 0.7440 -0.9550 C.ar 1 UNK 0.0366 6 C5 1.1930 0.2460 -0.9340 C.ar 1 UNK -0.0012 7 C6 -0.8660 -1.9880 -0.5360 C.3 1 UNK -0.0217 8 C7 -0.7730 -0.6900 0.2950 C.3 1 UNK 0.0218 9 O 4.4970 1.3240 0.2110 O.3 1 UNK -0.4714 10 C8 5.0220 1.7180 -1.0560 C.3 1 UNK 0.2525 11 H -0.1780 -2.7640 -0.1700 H 1 UNK 0.0316 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 7 11 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF00222_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1360 -1.9900 0.5230 C.3 1 UNK 0.0263 2 C1 1.4090 -2.1770 -0.8080 C.3 1 UNK 0.0050 3 C2 3.1840 -0.9080 0.4350 C.ar 1 UNK -0.0226 4 C3 4.4880 -1.2300 0.0610 C.ar 1 UNK -0.0096 5 C4 5.4570 -0.2290 -0.0220 C.ar 1 UNK -0.0113 6 C5 5.1200 1.0930 0.2700 C.ar 1 UNK 0.1309 7 C6 3.8160 1.4140 0.6440 C.ar 1 UNK 0.0359 8 C7 2.8470 0.4140 0.7260 C.ar 1 UNK -0.0012 9 O 6.0570 2.0790 0.1930 O.3 1 UNK -0.4720 10 C8 5.6310 3.4030 0.5070 C.3 1 UNK 0.2524 11 H 6.4830 -0.4930 -0.3180 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 11 1 7 5 6 ar 8 6 9 1 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF00222_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4714 2 C -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2525 3 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0001 4 C2 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0001 5 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0263 6 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0015 7 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.0366 8 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1387 9 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0366 10 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0015 11 H 0.2280 1.4640 -0.3430 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 8 1 3 3 5 1 4 3 11 1 5 3 4 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00225_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2838 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.2050 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2667 4 C1 5.1240 -18.1740 -0.1560 C.ar 1 UNK 0.1552 5 N1 5.2210 -19.4690 0.2090 N.ar 1 UNK -0.2360 6 C2 4.1170 -20.2310 0.3580 C.ar 1 UNK 0.1196 7 C3 2.8570 -19.6680 0.1420 C.ar 1 UNK 0.1195 8 N2 2.7580 -18.3670 -0.1970 N.ar 1 UNK -0.2390 9 C4 3.8620 -17.6080 -0.3520 C.ar 1 UNK 0.1226 10 C5 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0900 11 H 9.6560 -17.8190 -0.4440 H 1 UNK 0.0558 @BOND 1 1 3 2 2 1 4 1 3 1 2 am 4 2 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF00226_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2837 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.2064 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2667 4 C1 5.1240 -18.1740 -0.1560 C.ar 1 UNK 0.1552 5 N1 5.2210 -19.4690 0.2090 N.ar 1 UNK -0.2360 6 C2 4.1170 -20.2310 0.3580 C.ar 1 UNK 0.1196 7 C3 2.8570 -19.6680 0.1420 C.ar 1 UNK 0.1195 8 N2 2.7580 -18.3670 -0.1970 N.ar 1 UNK -0.2390 9 C4 3.8620 -17.6080 -0.3520 C.ar 1 UNK 0.1226 10 C5 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0740 11 C6 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0188 12 H 9.6560 -17.8190 -0.4440 H 1 UNK 0.0544 @BOND 1 1 3 2 2 1 4 1 3 1 2 am 4 2 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 12 1 12 10 11 1 @MOLECULE FDBF00226_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2841 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.2007 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2667 4 C1 5.1240 -18.1740 -0.1560 C.ar 1 UNK 0.1552 5 N1 5.2210 -19.4690 0.2090 N.ar 1 UNK -0.2360 6 C2 4.1170 -20.2310 0.3580 C.ar 1 UNK 0.1196 7 C3 2.8570 -19.6680 0.1420 C.ar 1 UNK 0.1195 8 N2 2.7580 -18.3670 -0.1970 N.ar 1 UNK -0.2390 9 C4 3.8620 -17.6080 -0.3520 C.ar 1 UNK 0.1226 10 C5 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1110 11 C6 8.9790 -16.2010 0.8670 C.3 1 UNK -0.0029 12 H 9.8760 -15.5820 0.7160 H 1 UNK 0.0330 @BOND 1 1 3 2 2 1 4 1 3 1 2 am 4 2 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 11 12 1 @MOLECULE FDBF00226_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2510 2.2610 -1.6810 O.2 1 UNK -0.2667 2 C -1.5270 1.8500 -0.7930 C.2 1 UNK 0.2837 3 N -1.6670 0.7160 0.0320 N.am 1 UNK -0.2003 4 C1 -0.5270 0.5780 0.9510 C.3 1 UNK 0.1156 5 C2 0.2730 1.8070 0.6560 C.ar 1 UNK 0.0969 6 N1 1.4000 2.2050 1.2530 N.ar 1 UNK -0.2435 7 C3 1.9110 3.3590 0.7580 C.ar 1 UNK 0.1191 8 C4 1.3110 4.0650 -0.2810 C.ar 1 UNK 0.1196 9 N2 0.1700 3.6540 -0.8780 N.ar 1 UNK -0.2363 10 C5 -0.3030 2.5150 -0.3680 C.ar 1 UNK 0.1510 11 H 0.0640 -0.3160 0.7040 H 1 UNK 0.0608 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 3 4 1 5 4 5 1 6 4 11 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00226_H_4 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2510 2.2610 -1.6810 O.2 1 UNK -0.2684 2 C -1.5270 1.8500 -0.7930 C.2 1 UNK 0.2651 3 N -1.6670 0.7160 0.0320 N.am 1 UNK -0.2943 4 C1 -0.5270 0.5780 0.9510 C.3 1 UNK 0.1378 5 C2 0.2730 1.8070 0.6560 C.ar 1 UNK 0.1009 6 N1 1.4000 2.2050 1.2530 N.ar 1 UNK -0.2432 7 C3 1.9110 3.3590 0.7580 C.ar 1 UNK 0.1192 8 C4 1.3110 4.0650 -0.2810 C.ar 1 UNK 0.1196 9 N2 0.1700 3.6540 -0.8780 N.ar 1 UNK -0.2364 10 C5 -0.3030 2.5150 -0.3680 C.ar 1 UNK 0.1496 11 H -2.5200 0.0220 -0.0070 H 1 UNK 0.1501 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 3 11 1 5 3 4 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00231_H_10 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3205 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1901 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1732 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0334 5 C3 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2609 6 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 7 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2086 8 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0896 9 H 13.1710 -17.5580 -0.9500 H 1 UNK 0.0558 10 O1 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 @BOND 1 1 10 2 2 1 2 am 3 2 3 1 4 3 5 1 5 3 4 1 6 5 7 am 7 5 6 2 8 7 8 1 9 8 9 1 @MOLECULE FDBF00231_H_11 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0048 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1690 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2610 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2021 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 7 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2633 8 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.3205 9 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1904 10 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0335 @BOND 1 1 2 1 2 1 10 1 3 2 4 1 4 2 9 1 5 3 4 2 6 4 5 am 7 5 6 1 8 7 8 2 9 8 9 am @MOLECULE FDBF00231_H_12 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1732 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 7 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2633 8 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.3205 9 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1901 10 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 4 1 3 2 9 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 10 1 8 7 8 2 9 8 9 am @MOLECULE FDBF00231_H_13 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.1690 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0048 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2715 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2610 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2021 6 O1 6.4670 5.5260 0.5100 O.2 1 UNK -0.2633 7 C3 6.7920 4.4540 0.0250 C.2 1 UNK 0.3205 8 N1 5.8950 3.5090 -0.3180 N.am 1 UNK -0.1904 9 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1386 10 H 3.4560 4.4440 1.6950 H 1 UNK 0.0335 @BOND 1 1 4 1 2 1 8 1 3 1 2 1 4 2 10 1 5 3 4 2 6 4 5 am 7 5 9 1 8 6 7 2 9 7 8 am @MOLECULE FDBF00231_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2086 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2609 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2715 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.1732 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.0896 6 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.1901 7 C3 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.3205 8 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2633 9 C4 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0334 10 H 17.6280 -11.0670 -0.9900 H 1 UNK 0.0558 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 6 1 6 4 9 1 7 5 10 1 8 6 7 am 9 7 8 2 @MOLECULE FDBF00231_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2021 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2613 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2715 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.1725 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.1386 6 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.2011 7 C3 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.2199 8 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2777 9 C4 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0334 10 H 11.1750 -8.5570 -0.9350 H 1 UNK 0.1269 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 6 1 6 4 9 1 7 6 7 am 8 7 10 1 9 7 8 2 @MOLECULE FDBF00231_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2021 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2610 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2715 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.1690 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.1386 6 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.1904 7 C3 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.3205 8 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2633 9 C4 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0048 10 H 14.7390 -8.2340 0.7930 H 1 UNK 0.0335 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 6 1 6 4 9 1 7 6 7 am 8 7 8 2 9 9 10 1 @MOLECULE FDBF00231_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2199 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.2011 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2777 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2613 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2021 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1725 8 C3 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0334 9 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1386 10 H 5.4640 -17.9510 -0.2090 H 1 UNK 0.1269 @BOND 1 1 3 2 2 1 10 1 3 1 2 am 4 2 7 1 5 4 6 am 6 4 7 1 7 4 5 2 8 6 9 1 9 7 8 1 @MOLECULE FDBF00231_H_5 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3205 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1904 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2610 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2021 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1690 8 C3 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0048 9 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1386 10 H 9.8760 -15.5820 0.7160 H 1 UNK 0.0335 @BOND 1 1 3 2 2 1 2 am 3 2 7 1 4 4 6 am 5 4 7 1 6 4 5 2 7 6 9 1 8 7 8 1 9 8 10 1 @MOLECULE FDBF00231_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3205 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1901 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2609 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2086 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1732 8 C3 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0334 9 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0896 10 H 13.1710 -17.5580 -0.9500 H 1 UNK 0.0558 @BOND 1 1 3 2 2 1 2 am 3 2 7 1 4 4 6 am 5 4 7 1 6 4 5 2 7 6 9 1 8 7 8 1 9 9 10 1 @MOLECULE FDBF00231_H_7 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3205 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1901 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2609 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2086 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1732 8 C3 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0334 9 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0896 10 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0558 @BOND 1 1 3 2 2 1 2 am 3 2 7 1 4 4 6 am 5 4 7 1 6 4 5 2 7 6 9 1 8 7 8 1 9 9 10 1 @MOLECULE FDBF00231_H_8 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2199 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.2011 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1725 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0334 5 C3 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2613 6 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 7 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2021 8 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1386 9 H 5.4640 -17.9510 -0.2090 H 1 UNK 0.1269 10 O1 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2777 @BOND 1 1 10 2 2 1 9 1 3 1 2 am 4 2 3 1 5 3 5 1 6 3 4 1 7 5 7 am 8 5 6 2 9 7 8 1 @MOLECULE FDBF00231_H_9 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3205 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1904 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1690 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0048 5 H 9.8760 -15.5820 0.7160 H 1 UNK 0.0335 6 C3 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2610 7 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 8 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2021 9 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1386 10 O1 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 @BOND 1 1 10 2 2 1 2 am 3 2 3 1 4 3 6 1 5 3 4 1 6 4 5 1 7 6 8 am 8 6 7 2 9 8 9 1 @MOLECULE FDBF00232_H_10 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.1519 2 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2718 3 C1 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2572 4 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2043 5 O1 6.4670 5.5260 0.5100 O.2 1 UNK -0.2633 6 C2 6.7920 4.4540 0.0250 C.2 1 UNK 0.3202 7 N1 5.8950 3.5090 -0.3180 N.am 1 UNK -0.1944 8 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1152 9 C4 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0252 10 H 4.2770 3.6960 0.9910 H 1 UNK 0.0640 @BOND 1 1 3 1 2 1 7 1 3 1 10 1 4 2 3 2 5 3 4 am 6 4 8 1 7 5 6 2 8 6 7 am 9 8 9 1 @MOLECULE FDBF00232_H_11 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.2018 2 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2714 3 C1 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2632 4 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2100 5 O1 6.4670 5.5260 0.5100 O.2 1 UNK -0.2633 6 C2 6.7920 4.4540 0.0250 C.2 1 UNK 0.3206 7 N1 5.8950 3.5090 -0.3180 N.am 1 UNK -0.1878 8 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0737 9 C4 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0188 10 H 4.1250 -0.4810 -1.4460 H 1 UNK 0.0544 @BOND 1 1 3 1 2 1 7 1 3 2 3 2 4 3 4 am 5 4 8 1 6 5 6 2 7 6 7 am 8 8 10 1 9 8 9 1 @MOLECULE FDBF00232_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2199 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1988 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2777 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2635 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2714 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2039 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.2010 8 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 9 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1153 10 H 5.4640 -17.9510 -0.2090 H 1 UNK 0.1269 @BOND 1 1 3 2 2 1 10 1 3 1 2 am 4 2 7 1 5 4 6 am 6 4 7 1 7 4 5 2 8 6 9 1 9 8 9 1 @MOLECULE FDBF00232_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3206 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1878 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2632 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2714 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2100 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.2018 8 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0188 9 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0737 10 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0544 @BOND 1 1 3 2 2 1 2 am 3 2 7 1 4 4 6 am 5 4 7 1 6 4 5 2 7 6 9 1 8 8 9 1 9 9 10 1 @MOLECULE FDBF00232_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2199 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1988 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.2010 4 C2 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2635 5 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2714 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2039 7 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1153 8 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 9 H 5.4640 -17.9510 -0.2090 H 1 UNK 0.1269 10 O1 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2777 @BOND 1 1 10 2 2 1 9 1 3 1 2 am 4 2 3 1 5 3 4 1 6 4 6 am 7 4 5 2 8 6 7 1 9 7 8 1 @MOLECULE FDBF00232_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3202 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1944 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1519 4 H 8.9230 -16.4760 0.5250 H 1 UNK 0.0640 5 C2 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2572 6 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2718 7 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2043 8 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1152 9 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 10 O1 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 @BOND 1 1 10 2 2 1 2 am 3 2 3 1 4 3 5 1 5 3 4 1 6 5 7 am 7 5 6 2 8 7 8 1 9 8 9 1 @MOLECULE FDBF00232_H_5 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3206 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1878 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.2018 4 C2 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2635 5 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2714 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2043 7 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1107 8 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0029 9 H 14.3110 -17.7730 -0.3280 H 1 UNK 0.0330 10 O1 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 @BOND 1 1 10 2 2 1 2 am 3 2 3 1 4 3 4 1 5 4 6 am 6 4 5 2 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF00232_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0029 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2018 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2635 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2043 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1107 7 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2633 8 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.3206 9 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1878 10 H 1.0750 -2.8120 0.1360 H 1 UNK 0.0330 @BOND 1 1 6 1 2 1 10 1 3 2 4 1 4 2 9 1 5 3 4 2 6 4 5 am 7 5 6 1 8 7 8 2 9 8 9 am @MOLECULE FDBF00232_H_7 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0188 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2018 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2632 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2100 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0737 7 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2633 8 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.3206 9 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1878 10 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0544 @BOND 1 1 6 1 2 2 4 1 3 2 9 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 10 1 8 7 8 2 9 8 9 am @MOLECULE FDBF00232_H_8 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0252 2 C1 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1152 3 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2043 4 C2 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2572 5 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2718 6 C3 5.2970 -11.3630 0.1200 C.3 1 UNK 0.1519 7 N1 5.9930 -11.4590 1.3950 N.am 1 UNK -0.1944 8 C4 7.1770 -10.8470 1.6130 C.2 1 UNK 0.3202 9 O1 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2633 10 H 5.5840 -12.1110 -0.6340 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 3 1 3 3 4 am 4 4 5 2 5 4 6 1 6 6 10 1 7 6 7 1 8 7 8 am 9 8 9 2 @MOLECULE FDBF00232_H_9 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0252 2 C1 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1153 3 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2039 4 C2 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2635 5 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2714 6 C3 5.2970 -11.3630 0.1200 C.3 1 UNK 0.2010 7 N1 5.9930 -11.4590 1.3950 N.am 1 UNK -0.1988 8 C4 7.1770 -10.8470 1.6130 C.2 1 UNK 0.2199 9 O1 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2777 10 H 7.6640 -10.2540 0.8240 H 1 UNK 0.1269 @BOND 1 1 2 1 2 2 3 1 3 3 4 am 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 am 8 8 10 1 9 8 9 2 @MOLECULE FDBF00236_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1240 -18.1740 -0.1560 C.ar 1 UNK 0.0559 2 N 5.2210 -19.4690 0.2090 N.ar 1 UNK -0.2490 3 C1 4.1170 -20.2310 0.3580 C.ar 1 UNK 0.1187 4 C2 2.8570 -19.6680 0.1420 C.ar 1 UNK 0.1195 5 N1 2.7580 -18.3670 -0.1970 N.ar 1 UNK -0.2398 6 C3 3.8620 -17.6080 -0.3520 C.ar 1 UNK 0.1094 7 H 6.0360 -17.5760 -0.2980 H 1 UNK 0.0852 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF00237_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.4320 -0.7800 0.3290 Cl 1 UNK -0.0816 2 C 1.9160 -0.3590 -0.3500 C.2 1 UNK 0.0658 3 C1 0.7970 -0.2620 0.3770 C.2 1 UNK 0.0141 4 O -0.5330 0.2910 -1.5660 O.3 1 UNK -0.2229 5 C2 -0.5760 0.0970 -0.1510 C.3 1 UNK 0.1536 6 H -0.9580 1.0150 0.3200 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 3 2 3 3 5 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF00237_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1130 1.3860 0.5100 C.3 1 UNK 0.0307 2 C1 -0.2070 2.6020 0.3340 C.3 1 UNK 0.0026 3 Cl 3.4320 -0.7800 0.3290 Cl 1 UNK -0.0816 4 C2 1.9160 -0.3590 -0.3500 C.2 1 UNK 0.0657 5 C3 0.7970 -0.2620 0.3770 C.2 1 UNK 0.0117 6 O -0.5330 0.2910 -1.5660 O.3 1 UNK -0.2254 7 C4 -0.5760 0.0970 -0.1510 C.3 1 UNK 0.1279 8 H -1.2530 -0.7420 0.0660 H 1 UNK 0.0685 @BOND 1 1 7 1 2 1 2 1 3 3 4 1 4 4 5 2 5 5 7 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF00237_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4860 -1.0310 0.1400 C.1 1 UNK -0.0488 2 C1 -2.2290 -1.9440 0.3760 C.1 1 UNK -0.0117 3 Cl 3.4320 -0.7800 0.3290 Cl 1 UNK -0.0816 4 C2 1.9160 -0.3590 -0.3500 C.2 1 UNK 0.0667 5 C3 0.7970 -0.2620 0.3770 C.2 1 UNK 0.0240 6 O -0.5330 0.2910 -1.5660 O.3 1 UNK -0.2121 7 C4 -0.5760 0.0970 -0.1510 C.3 1 UNK 0.1816 8 H -0.9580 1.0150 0.3200 H 1 UNK 0.0819 @BOND 1 1 7 1 2 1 2 3 3 3 4 1 4 4 5 2 5 5 7 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF00238_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1130 1.3860 0.5100 C.3 1 UNK 0.0389 2 C1 -0.2070 2.6020 0.3340 C.3 1 UNK 0.0033 3 C2 -1.4860 -1.0310 0.1400 C.1 1 UNK -0.0530 4 C3 -2.2290 -1.9440 0.3760 C.1 1 UNK -0.0120 5 O -0.5330 0.2910 -1.5660 O.3 1 UNK -0.2167 6 C4 -0.5760 0.0970 -0.1510 C.3 1 UNK 0.1622 7 H 0.4210 -0.1630 0.2330 H 1 UNK 0.0773 @BOND 1 1 6 1 2 1 2 1 3 3 6 1 4 3 4 3 5 5 6 1 6 6 7 1 @MOLECULE FDBF00239_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.4320 -0.7800 0.3290 Cl 1 UNK -0.0820 2 C 1.9160 -0.3590 -0.3500 C.2 1 UNK 0.0593 3 C1 0.7970 -0.2620 0.3770 C.2 1 UNK -0.0405 4 H -0.2000 -0.0010 -0.0070 H 1 UNK 0.0633 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 @MOLECULE FDBF00239_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0913 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0129 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK 0.0032 4 H -3.3750 1.4700 0.0370 H 1 UNK 0.0752 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 @MOLECULE FDBF00241_H_10 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2560 -1.8630 -0.7020 C.3 1 UNK 0.0686 2 C1 3.2870 -2.4290 -2.1190 C.3 1 UNK 0.0185 3 C2 2.1840 -2.5500 0.1390 C.3 1 UNK 0.0185 4 N 3.0010 -0.4290 -0.7360 N.3 1 UNK -0.2469 5 H 2.9690 -0.0110 0.2810 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 5 1 @MOLECULE FDBF00241_H_11 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1700 -2.5620 -0.2380 C.3 1 UNK 0.0686 2 C1 -1.4510 -3.7670 0.6540 C.3 1 UNK 0.0185 3 N 0.0240 -1.8990 0.2450 N.3 1 UNK -0.2469 4 C2 -2.3560 -1.5880 -0.2340 C.3 1 UNK 0.0185 5 H 0.6460 -1.2380 -0.3770 H 1 UNK 0.1413 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 3 5 1 @MOLECULE FDBF00241_H_12 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1950 0.6380 0.1580 C.3 1 UNK 0.0555 2 C1 3.6900 1.6010 1.2430 C.3 1 UNK 0.0171 3 C2 4.2970 -0.3670 -0.1950 C.3 1 UNK 0.0171 4 C3 2.7780 1.4230 -1.0920 C.3 1 UNK 0.0171 5 N 2.0390 -0.0990 0.6780 N.3 1 UNK -0.2482 6 H 1.3570 -0.3740 -0.1400 H 1 UNK 0.1412 @BOND 1 1 4 1 2 1 3 1 3 1 5 1 4 1 2 1 5 5 6 1 @MOLECULE FDBF00241_H_13 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.1350 1.7320 1.2610 C.3 1 UNK -0.0073 2 N 7.4090 3.0750 -0.3590 N.3 1 UNK -0.1333 3 C1 6.1140 2.4320 -0.1130 C.3 1 UNK 0.0877 4 C2 5.0040 3.4940 -0.1820 C.3 1 UNK 0.0202 5 H 6.8790 0.9290 1.3700 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 5 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF00241_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2220 -0.4570 0.7920 C.3 1 UNK -0.0073 2 N -3.5850 -0.4600 0.1220 N.3 1 UNK -0.1333 3 C1 -2.2240 -0.1760 -0.3440 C.3 1 UNK 0.0877 4 C2 -2.1750 1.2730 -0.8280 C.3 1 UNK 0.0202 5 H -0.1720 -0.2950 0.5070 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 5 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF00241_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5930 2.7540 -0.2920 C.3 1 UNK 0.0686 2 C1 -3.3090 3.9640 0.5920 C.3 1 UNK 0.0185 3 C2 -2.5200 2.5960 -1.3650 C.3 1 UNK 0.0185 4 N -3.6620 1.5560 0.5340 N.3 1 UNK -0.2469 5 H -4.2320 0.7620 0.0280 H 1 UNK 0.1413 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 4 5 1 @MOLECULE FDBF00241_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9800 -0.0010 -1.0080 C.3 1 UNK -0.0087 2 N 3.3890 0.0530 -0.5980 N.3 1 UNK -0.1347 3 C1 2.0830 0.0000 0.0830 C.3 1 UNK 0.0732 4 C2 1.9980 1.2310 0.9960 C.3 1 UNK 0.0187 5 C3 2.0660 -1.2790 0.9310 C.3 1 UNK 0.0187 6 H -0.0600 -0.0010 -0.6500 H 1 UNK 0.0327 @BOND 1 1 6 1 2 1 3 1 3 2 3 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF00241_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.3890 0.0530 -0.5980 N.3 1 UNK -0.1386 2 C 2.0830 0.0000 0.0830 C.3 1 UNK 0.0586 3 C1 1.9980 1.2310 0.9960 C.3 1 UNK 0.0148 4 C2 2.0660 -1.2790 0.9310 C.3 1 UNK 0.0148 5 H 1.3010 -0.0010 -0.6910 H 1 UNK 0.0504 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 2 3 1 @MOLECULE FDBF00241_H_5 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2340 0.4300 -0.1150 C.3 1 UNK 0.0686 2 C1 -5.6330 -0.8150 0.6730 C.3 1 UNK 0.0185 3 C2 -6.0950 0.5870 -1.3640 C.3 1 UNK 0.0185 4 N -3.8310 0.3550 -0.4990 N.3 1 UNK -0.2469 5 H -3.1850 0.2790 0.3870 H 1 UNK 0.1413 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 4 5 1 @MOLECULE FDBF00241_H_6 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2469 2 C -2.1630 -0.1170 -1.6670 C.3 1 UNK 0.0686 3 C1 -2.7690 0.7540 -2.7630 C.3 1 UNK 0.0185 4 C2 -0.7220 -0.4930 -2.0020 C.3 1 UNK 0.0185 5 H -1.6180 1.5170 -0.4380 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 1 @MOLECULE FDBF00241_H_7 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0670 2.1900 -0.3830 C.3 1 UNK 0.0202 2 C1 5.4650 4.6430 -0.0010 C.3 1 UNK -0.0073 3 N 4.4700 3.2390 1.7610 N.3 1 UNK -0.1333 4 C2 4.5290 3.4590 0.3080 C.3 1 UNK 0.0877 5 H 5.0270 5.5740 0.3860 H 1 UNK 0.0327 @BOND 1 1 4 1 2 2 4 1 3 2 5 1 4 3 4 1 @MOLECULE FDBF00241_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8560 0.6580 0.9360 C.3 1 UNK 0.0555 2 C1 -4.9060 1.3810 0.0850 C.3 1 UNK 0.0171 3 C2 -2.7520 1.6360 1.3540 C.3 1 UNK 0.0171 4 C3 -4.5140 0.0470 2.1780 C.3 1 UNK 0.0171 5 N -3.2500 -0.4210 0.1490 N.3 1 UNK -0.2482 6 H -2.7600 -0.0160 -0.7490 H 1 UNK 0.1412 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 1 4 1 5 5 6 1 @MOLECULE FDBF00241_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.4820 -11.5390 -0.3420 N.3 1 UNK -0.2482 2 C 6.1650 -12.1500 -0.5910 C.3 1 UNK 0.0555 3 C1 5.4980 -11.4230 -1.7740 C.3 1 UNK 0.0171 4 C2 5.2650 -12.0090 0.6520 C.3 1 UNK 0.0171 5 C3 6.3240 -13.6400 -0.9480 C.3 1 UNK 0.0171 6 H 8.0110 -12.0160 0.4960 H 1 UNK 0.1412 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 5 1 5 2 4 1 @MOLECULE FDBF00242_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8700 -0.0410 1.0690 C.3 1 UNK 0.0911 2 C1 1.3150 1.1410 0.2100 C.ar 1 UNK -0.0144 3 C2 1.7450 0.6920 -1.0600 C.ar 1 UNK -0.0038 4 C3 1.6110 -0.7480 -1.1190 C.ar 1 UNK -0.0038 5 C4 1.0960 -1.2110 0.1140 C.ar 1 UNK -0.0144 6 C5 0.8630 -2.5610 0.3310 C.ar 1 UNK -0.0038 7 C6 1.1520 -3.4550 -0.7020 C.ar 1 UNK -0.0003 8 C7 1.6650 -2.9970 -1.9260 C.ar 1 UNK -0.0000 9 C8 1.8980 -1.6360 -2.1430 C.ar 1 UNK -0.0003 10 C9 2.1980 1.5930 -2.0100 C.ar 1 UNK -0.0003 11 C10 2.2180 2.9510 -1.6820 C.ar 1 UNK -0.0000 12 C11 1.7900 3.3950 -0.4200 C.ar 1 UNK -0.0003 13 C12 1.3330 2.4880 0.5380 C.ar 1 UNK -0.0038 14 O 1.3000 -0.0960 3.4240 O.2 1 UNK -0.2713 15 C13 1.7470 -0.1810 2.2820 C.2 1 UNK 0.2637 16 N 3.0730 -0.3910 1.9870 N.am 1 UNK -0.0875 17 H -0.1860 0.0460 1.3650 H 1 UNK 0.0494 @BOND 1 1 5 1 2 1 2 1 3 1 17 1 4 1 15 1 5 2 3 ar 6 2 13 ar 7 3 10 ar 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 6 7 ar 13 7 8 ar 14 8 9 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 14 15 2 19 15 16 am @MOLECULE FDBF00242_H_2 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8140 1.9100 1.3290 O.2 1 UNK -0.2729 2 C 5.3550 0.9140 0.7750 C.2 1 UNK 0.2457 3 N 5.9460 -0.3370 0.7340 N.am 1 UNK -0.2333 4 C1 4.0530 0.9540 0.0250 C.3 1 UNK 0.1223 5 C2 3.0540 -0.0390 0.6170 C.ar 1 UNK -0.0097 6 C3 2.7110 -1.0210 -0.3410 C.ar 1 UNK -0.0035 7 C4 3.4340 -0.7550 -1.5650 C.ar 1 UNK -0.0035 8 C5 4.2350 0.3960 -1.3840 C.ar 1 UNK -0.0097 9 C6 5.0400 0.8760 -2.4060 C.ar 1 UNK -0.0035 10 C7 5.0410 0.1930 -3.6230 C.ar 1 UNK -0.0003 11 C8 4.2450 -0.9500 -3.8060 C.ar 1 UNK -0.0000 12 C9 3.4340 -1.4330 -2.7750 C.ar 1 UNK -0.0003 13 C10 1.8130 -2.0290 -0.0270 C.ar 1 UNK -0.0003 14 C11 1.2580 -2.0490 1.2560 C.ar 1 UNK -0.0000 15 C12 1.6010 -1.0730 2.2050 C.ar 1 UNK -0.0003 16 C13 2.5050 -0.0570 1.8900 C.ar 1 UNK -0.0035 17 H 6.9120 -0.5620 1.2100 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 17 1 5 4 8 1 6 4 5 1 7 5 6 ar 8 5 16 ar 9 6 7 1 10 6 13 ar 11 7 12 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF00247_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2420 1.4060 1.6780 O.3 1 UNK -0.2211 2 C -0.6980 1.0760 0.3900 C.3 1 UNK 0.1465 3 C1 -1.5980 -0.0490 -0.2110 C.3 1 UNK 0.0479 4 C2 -3.0390 0.4490 -0.4410 C.3 1 UNK 0.0042 5 C3 -3.0800 1.7120 -1.2950 C.3 1 UNK 0.0002 6 C4 -2.2240 2.8210 -0.6990 C.3 1 UNK 0.0029 7 C5 -0.7840 2.3540 -0.4810 C.3 1 UNK 0.0347 8 C6 -1.6470 -1.3080 0.6670 C.3 1 UNK 0.0749 9 N -2.3970 -2.3620 0.0090 N.3 1 UNK -0.2702 10 C7 -2.4470 -3.5660 0.8430 C.3 1 UNK 0.0897 11 C8 -1.8140 -2.6790 -1.2980 C.3 1 UNK 0.0897 12 C9 0.7640 0.6310 0.5230 C.ar 1 UNK 0.0045 13 C10 1.4940 0.3080 -0.6170 C.ar 1 UNK -0.0103 14 C11 2.8240 -0.0960 -0.4960 C.ar 1 UNK -0.0453 15 C12 3.4170 -0.1730 0.7640 C.ar 1 UNK -0.0083 16 C13 2.6810 0.1520 1.9030 C.ar 1 UNK -0.0009 17 C14 1.3510 0.5550 1.7820 C.ar 1 UNK -0.0020 18 H 3.4050 -0.3520 -1.3950 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 2 12 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 1 11 9 11 1 12 9 10 1 13 12 13 ar 14 12 17 ar 15 13 14 ar 16 14 18 1 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF00248_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2420 1.4060 1.6780 O.3 1 UNK -0.2235 2 C -0.6980 1.0760 0.3900 C.3 1 UNK 0.1480 3 C1 -1.5980 -0.0490 -0.2110 C.3 1 UNK 0.0081 4 C2 -3.0390 0.4490 -0.4410 C.3 1 UNK -0.0017 5 C3 -3.0800 1.7120 -1.2950 C.3 1 UNK -0.0002 6 C4 -2.2240 2.8210 -0.6990 C.3 1 UNK 0.0026 7 C5 -0.7840 2.3540 -0.4810 C.3 1 UNK 0.0326 8 H -1.6330 -0.9500 0.4180 H 1 UNK 0.0340 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF00248_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3930 0.8060 -1.4660 O.3 1 UNK -0.2299 2 C -1.7710 0.3790 -0.1540 C.3 1 UNK 0.1086 3 C1 -1.7060 1.5990 0.7780 C.3 1 UNK 0.0264 4 C2 -2.7530 2.6570 0.4240 C.3 1 UNK 0.0022 5 C3 -4.1580 2.0660 0.3820 C.3 1 UNK 0.0001 6 C4 -4.2370 0.8680 -0.5590 C.3 1 UNK 0.0022 7 C5 -3.1960 -0.1960 -0.2060 C.3 1 UNK 0.0264 8 H -1.0530 -0.3900 0.1690 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 7 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF00248_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.4540 -4.2780 -0.4300 C.3 1 UNK -0.0223 2 C1 11.1120 -2.8850 -0.4170 C.3 1 UNK -0.0016 3 C2 10.0730 -1.8190 -0.8210 C.3 1 UNK 0.0326 4 C3 8.8810 -1.8510 0.1570 C.3 1 UNK 0.1520 5 C4 8.2250 -3.2470 0.1390 C.3 1 UNK 0.0326 6 C5 9.2680 -4.3060 0.5520 C.3 1 UNK -0.0016 7 O 7.9240 -0.8630 -0.2310 O.3 1 UNK -0.2232 8 H 11.1860 -5.0400 -0.1240 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 8 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF00248_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0002 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0017 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0081 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1480 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0326 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0026 7 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.2235 8 H 10.1490 -12.2780 1.0050 H 1 UNK 0.0340 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 7 1 8 5 6 1 @MOLECULE FDBF00248_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0002 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0025 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0292 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1105 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0292 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 7 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3845 8 H 11.2730 -15.0910 -0.9420 H 1 UNK 0.2103 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF00251_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4120 -1.0560 -0.1870 C.3 1 UNK 0.1371 2 C1 -4.2500 -1.9440 0.9990 C.3 1 UNK 0.0293 3 C2 -3.7820 -3.3520 0.7950 C.3 1 UNK 0.0026 4 C3 -2.8710 -2.3410 1.4270 C.3 1 UNK 0.0026 5 O -3.7510 0.1790 0.0510 O.3 1 UNK -0.3820 6 H -3.8490 0.8610 -0.8060 H 1 UNK 0.2104 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 4 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF00251_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0220 0.5270 -1.6210 O.3 1 UNK -0.2277 2 C -0.3390 0.8340 -0.4030 C.3 1 UNK 0.1306 3 C1 -0.6050 2.3000 -0.0160 C.3 1 UNK 0.0264 4 C2 -0.3820 2.4790 1.4960 C.3 1 UNK 0.0023 5 C3 -1.8130 2.3620 0.9360 C.3 1 UNK 0.0023 6 H 0.7420 0.6700 -0.5220 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 5 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF00252_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8780 1.0610 -1.0570 C.3 1 UNK 0.1168 2 C1 -4.4120 -1.0560 -0.1870 C.3 1 UNK 0.1416 3 C2 -4.2500 -1.9440 0.9990 C.3 1 UNK 0.0296 4 C3 -3.7820 -3.3520 0.7950 C.3 1 UNK 0.0026 5 C4 -2.8710 -2.3410 1.4270 C.3 1 UNK 0.0026 6 O -3.7510 0.1790 0.0510 O.3 1 UNK -0.3583 7 H -3.3570 2.0040 -0.8390 H 1 UNK 0.0650 @BOND 1 1 7 1 2 1 6 1 3 2 6 1 4 2 3 1 5 3 4 1 6 3 5 1 7 4 5 1 @MOLECULE FDBF00253_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0581 2 C1 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.1418 3 O -3.7510 0.1790 0.0510 O.3 1 UNK -0.3816 4 C2 -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0197 5 C3 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0042 6 C4 0.5870 2.0440 -1.2120 C.ar 1 UNK -0.0003 7 C5 0.9990 1.8270 0.0990 C.ar 1 UNK -0.0000 8 C6 0.0720 1.7870 1.1350 C.ar 1 UNK -0.0003 9 C7 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0042 10 H -4.2620 -0.7770 -0.1330 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 10 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00253_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0619 2 C1 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.1868 3 O -3.7510 0.1790 0.0510 O.3 1 UNK -0.2200 4 C2 -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0196 5 C3 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0048 6 C4 0.5870 2.0440 -1.2120 C.ar 1 UNK -0.0087 7 C5 0.9990 1.8270 0.0990 C.ar 1 UNK -0.0451 8 C6 0.0720 1.7870 1.1350 C.ar 1 UNK -0.0087 9 C7 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0048 10 H 2.0680 1.6860 0.3190 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00253_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.6290 -10.3320 -1.2500 C.3 1 UNK 0.0332 2 C1 21.7980 -10.5880 -0.3050 C.ar 1 UNK -0.0239 3 C2 21.6300 -10.4130 1.0710 C.ar 1 UNK -0.0045 4 C3 22.7060 -10.6290 1.9350 C.ar 1 UNK -0.0003 5 C4 23.9480 -11.0180 1.4250 C.ar 1 UNK -0.0000 6 C5 24.1130 -11.2020 0.0490 C.ar 1 UNK -0.0003 7 C6 23.0350 -10.9920 -0.8130 C.ar 1 UNK -0.0045 8 C7 21.0560 -9.3510 -2.3600 C.3 1 UNK 0.1821 9 O 21.2240 -8.0460 -1.8000 O.3 1 UNK -0.2204 10 H 20.2920 -11.2850 -1.6840 H 1 UNK 0.0387 @BOND 1 1 8 1 2 1 10 1 3 1 2 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00253_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0920 -2.7750 1.0540 O.3 1 UNK -0.2204 2 C -3.2070 -1.3930 0.7340 C.3 1 UNK 0.1821 3 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0332 4 C2 -1.9640 0.7060 0.2240 C.ar 1 UNK -0.0239 5 C3 -2.1310 1.6420 1.2240 C.ar 1 UNK -0.0045 6 C4 -2.2720 2.9860 0.8760 C.ar 1 UNK -0.0003 7 C5 -2.2410 3.3650 -0.4650 C.ar 1 UNK -0.0000 8 C6 -2.0700 2.4020 -1.4590 C.ar 1 UNK -0.0003 9 C7 -1.9300 1.0580 -1.1110 C.ar 1 UNK -0.0045 10 H -1.1890 -1.3020 -0.1230 H 1 UNK 0.0387 @BOND 1 1 2 1 2 2 3 1 3 3 10 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00253_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9890 0.1360 -2.2280 C.ar 1 UNK -0.0042 2 C1 -9.1020 0.0050 -3.0630 C.ar 1 UNK -0.0003 3 C2 -10.3010 -0.5000 -2.5530 C.ar 1 UNK -0.0000 4 C3 -10.3860 -0.8770 -1.2100 C.ar 1 UNK -0.0003 5 C4 -9.2740 -0.7460 -0.3750 C.ar 1 UNK -0.0042 6 C5 -8.0760 -0.2360 -0.8840 C.ar 1 UNK -0.0200 7 C6 -5.7530 -1.0600 -0.3980 C.3 1 UNK 0.1350 8 O -6.1820 -2.4080 -0.1850 O.3 1 UNK -0.2273 9 C7 -6.8680 -0.0860 0.0340 C.3 1 UNK 0.0549 10 H -4.8290 -0.8760 0.1700 H 1 UNK 0.0665 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 7 8 1 9 7 9 1 10 7 10 1 @MOLECULE FDBF00254_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0194 2 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0011 3 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK 0.0363 4 C3 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1337 5 C4 0.0720 1.7870 1.1350 C.ar 1 UNK 0.0363 6 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0011 7 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0619 8 C7 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.1868 9 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.5055 10 O1 -3.7510 0.1790 0.0510 O.3 1 UNK -0.2200 11 H 2.5770 1.0140 1.2340 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 9 11 1 @MOLECULE FDBF00254_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0195 2 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0009 3 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK 0.0417 4 C3 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1957 5 C4 0.0720 1.7870 1.1350 C.ar 1 UNK 0.0417 6 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0009 7 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0581 8 C7 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.1418 9 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.2866 10 O1 -3.7510 0.1790 0.0510 O.3 1 UNK -0.3816 11 H -4.2620 -0.7770 -0.1330 H 1 UNK 0.2105 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 10 11 1 @MOLECULE FDBF00255_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0058 2 C1 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.1376 3 C2 -4.4120 -1.0560 -0.1870 C.3 1 UNK 0.1421 4 C3 -4.2500 -1.9440 0.9990 C.3 1 UNK 0.0297 5 C4 -3.7820 -3.3520 0.7950 C.3 1 UNK 0.0026 6 C5 -2.8710 -2.3410 1.4270 C.3 1 UNK 0.0026 7 O -3.7510 0.1790 0.0510 O.3 1 UNK -0.3541 8 H -2.0830 2.2330 -0.5340 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 8 1 3 2 7 1 4 3 7 1 5 3 4 1 6 4 5 1 7 4 6 1 8 5 6 1 @MOLECULE FDBF00256_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0197 2 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0048 3 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK -0.0087 4 C3 0.9990 1.8270 0.0990 C.ar 1 UNK -0.0451 5 C4 0.0720 1.7870 1.1350 C.ar 1 UNK -0.0087 6 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0048 7 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0584 8 C7 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.1469 9 C8 -4.4120 -1.0560 -0.1870 C.3 1 UNK 0.1741 10 O -3.7510 0.1790 0.0510 O.3 1 UNK -0.3507 11 H 2.0680 1.6860 0.3190 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 9 10 1 @MOLECULE FDBF00256_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0197 2 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0042 3 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK -0.0003 4 C3 0.9990 1.8270 0.0990 C.ar 1 UNK -0.0000 5 C4 0.0720 1.7870 1.1350 C.ar 1 UNK -0.0003 6 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0042 7 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0584 8 C7 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.1464 9 C8 -4.4120 -1.0560 -0.1870 C.3 1 UNK 0.1168 10 O -3.7510 0.1790 0.0510 O.3 1 UNK -0.3579 11 H -4.2920 -1.7120 0.6890 H 1 UNK 0.0650 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 10 1 10 9 10 1 11 9 11 1 @MOLECULE FDBF00257_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.4799 2 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0194 3 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0011 4 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK 0.0366 5 C3 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1381 6 C4 0.0720 1.7870 1.1350 C.ar 1 UNK 0.0366 7 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0011 8 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0619 9 C7 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.1868 10 C8 2.6500 0.8260 1.4880 C.3 1 UNK 0.1805 11 O1 -3.7510 0.1790 0.0510 O.3 1 UNK -0.2200 12 H 3.6110 0.3270 1.2960 H 1 UNK 0.0811 @BOND 1 1 5 1 2 1 10 1 3 2 3 ar 4 2 8 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 11 1 12 10 12 1 @MOLECULE FDBF00257_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.4714 2 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0195 3 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0011 4 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK 0.0366 5 C3 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1387 6 C4 0.0720 1.7870 1.1350 C.ar 1 UNK 0.0366 7 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0011 8 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0581 9 C7 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.1418 10 C8 2.6500 0.8260 1.4880 C.3 1 UNK 0.2525 11 O1 -3.7510 0.1790 0.0510 O.3 1 UNK -0.3816 12 H -4.2620 -0.7770 -0.1330 H 1 UNK 0.2105 @BOND 1 1 5 1 2 1 10 1 3 2 3 ar 4 2 8 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 11 1 12 11 12 1 @MOLECULE FDBF00258_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0195 2 C1 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0009 3 C2 0.5870 2.0440 -1.2120 C.ar 1 UNK 0.0417 4 C3 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1957 5 C4 0.0720 1.7870 1.1350 C.ar 1 UNK 0.0417 6 C5 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0009 7 C6 -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0584 8 C7 -3.8780 1.0610 -1.0570 C.3 1 UNK 0.1464 9 C8 -4.4120 -1.0560 -0.1870 C.3 1 UNK 0.1168 10 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.2866 11 O1 -3.7510 0.1790 0.0510 O.3 1 UNK -0.3579 12 H -4.2920 -1.7120 0.6890 H 1 UNK 0.0650 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 11 1 11 9 11 1 12 9 12 1 @MOLECULE FDBF00258_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0370 1.5040 -0.3110 O.3 1 UNK -0.3507 2 C 4.3430 2.8180 0.1340 C.3 1 UNK 0.1741 3 O1 -1.3950 -1.7120 -0.3800 O.3 1 UNK -0.5055 4 C1 -0.0460 -1.5100 -0.2700 C.ar 1 UNK 0.1337 5 C2 0.6030 -1.8230 0.9190 C.ar 1 UNK 0.0363 6 C3 1.9780 -1.6160 1.0320 C.ar 1 UNK -0.0011 7 C4 2.6960 -1.0970 -0.0450 C.ar 1 UNK -0.0195 8 C5 2.0390 -0.7840 -1.2350 C.ar 1 UNK -0.0011 9 C6 0.6640 -0.9910 -1.3480 C.ar 1 UNK 0.0363 10 C7 4.1660 -0.8760 0.0750 C.3 1 UNK 0.0584 11 C8 4.5200 0.5200 0.5960 C.3 1 UNK 0.1469 12 H -1.9850 -1.6230 0.5450 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 11 1 3 3 4 1 4 3 12 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar 12 10 11 1 @MOLECULE FDBF00259_H_1 4 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2500 -1.9440 0.9990 C.3 1 UNK -0.0225 2 C1 -3.7820 -3.3520 0.7950 C.3 1 UNK -0.0045 3 C2 -2.8710 -2.3410 1.4270 C.3 1 UNK -0.0045 4 H -4.3690 -1.2890 0.1240 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 2 3 1 @MOLECULE FDBF00260_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5380 -1.2650 -0.2990 N.ar 1 UNK -0.2278 2 N1 3.1930 -0.1260 -0.5080 N.ar 1 UNK -0.1451 3 C 4.2580 -0.3220 0.2730 C.ar 1 UNK 0.2210 4 N2 4.2910 -1.5100 0.9460 N.ar 1 UNK -0.2007 5 C1 3.1780 -2.0850 0.5560 C.ar 1 UNK 0.1973 6 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2256 7 C2 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1551 8 C3 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.1576 9 H -0.9370 -1.3780 -0.7790 H 1 UNK 0.0682 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF00260_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6190 1.0870 -1.9250 O.2 1 UNK -0.2450 2 C 10.0820 0.3380 -1.0760 C.ar 1 UNK 0.3451 3 N 9.4020 -0.4100 -0.1290 N.ar 1 UNK -0.2870 4 C1 10.3570 -1.0620 0.5650 C.ar 1 UNK 0.1996 5 N1 11.5740 -0.8330 0.1880 N.ar 1 UNK -0.1448 6 N2 11.4390 0.0460 -0.8450 N.ar 1 UNK -0.2009 7 C2 12.5340 0.6000 -1.5960 C.3 1 UNK 0.1323 8 C3 13.2850 -0.5190 -2.3110 C.3 1 UNK 0.0286 9 H 8.3130 -0.4590 0.0220 H 1 UNK 0.1720 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 8 1 @MOLECULE FDBF00260_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6190 1.0870 -1.9250 O.2 1 UNK -0.2429 2 C 10.0820 0.3380 -1.0760 C.ar 1 UNK 0.3670 3 N 9.4020 -0.4100 -0.1290 N.ar 1 UNK -0.1670 4 C1 10.3570 -1.0620 0.5650 C.ar 1 UNK 0.2236 5 N1 11.5740 -0.8330 0.1880 N.ar 1 UNK -0.1431 6 N2 11.4390 0.0460 -0.8450 N.ar 1 UNK -0.2053 7 C2 12.5340 0.6000 -1.5960 C.3 1 UNK 0.0884 8 C3 13.2850 -0.5190 -2.3110 C.3 1 UNK 0.0219 9 H 13.2130 1.1760 -0.9500 H 1 UNK 0.0574 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF00261_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5380 -1.2650 -0.2990 N.ar 1 UNK -0.2344 2 N1 3.1930 -0.1260 -0.5080 N.ar 1 UNK -0.1455 3 C 4.2580 -0.3220 0.2730 C.ar 1 UNK 0.2210 4 N2 4.2910 -1.5100 0.9460 N.ar 1 UNK -0.2007 5 C1 3.1780 -2.0850 0.5560 C.ar 1 UNK 0.1969 6 C2 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.1038 7 H 0.3480 -1.1810 -0.4530 H 1 UNK 0.0589 @BOND 1 1 6 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF00261_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5840 -1.2220 -0.3380 N.ar 1 UNK -0.2344 2 N1 -3.1060 -2.1000 0.5130 N.ar 1 UNK -0.1455 3 C -4.2080 -1.4420 0.8770 C.ar 1 UNK 0.2210 4 N2 -4.3880 -0.2180 0.3000 N.ar 1 UNK -0.2007 5 C1 -3.3300 -0.1120 -0.4700 C.ar 1 UNK 0.1969 6 C2 -1.3190 -1.5230 -1.0140 C.3 1 UNK 0.1038 7 H -0.4270 -1.1850 -0.4660 H 1 UNK 0.0589 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF00261_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 17.4850 5.8580 -0.4370 O.2 1 UNK -0.2450 2 C 18.0970 4.8320 -0.1880 C.ar 1 UNK 0.3452 3 N 19.4350 4.7320 -0.0280 N.ar 1 UNK -0.1988 4 N1 19.7110 3.3500 0.2580 N.ar 1 UNK -0.1447 5 C1 18.5860 2.7720 0.2410 C.ar 1 UNK 0.1996 6 N2 17.5640 3.6000 -0.0220 N.ar 1 UNK -0.2870 7 C2 20.3410 5.8620 -0.1190 C.3 1 UNK 0.1587 8 H 16.5010 3.3210 -0.0870 H 1 UNK 0.1720 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 1 @MOLECULE FDBF00261_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 17.4850 5.8580 -0.4370 O.2 1 UNK -0.2429 2 C 18.0970 4.8320 -0.1880 C.ar 1 UNK 0.3670 3 N 19.4350 4.7320 -0.0280 N.ar 1 UNK -0.2037 4 N1 19.7110 3.3500 0.2580 N.ar 1 UNK -0.1430 5 C1 18.5860 2.7720 0.2410 C.ar 1 UNK 0.2236 6 N2 17.5640 3.6000 -0.0220 N.ar 1 UNK -0.1670 7 C2 20.3410 5.8620 -0.1190 C.3 1 UNK 0.1069 8 H 21.2240 5.5860 -0.7140 H 1 UNK 0.0590 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF00261_H_5 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2377 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1457 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2203 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2122 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1159 6 C2 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1548 7 H -4.4740 1.4700 -0.2840 H 1 UNK 0.1044 @BOND 1 1 6 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 7 1 @MOLECULE FDBF00261_H_6 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2287 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1571 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1388 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2117 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1966 6 C2 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1556 7 H -3.1580 -2.4270 -1.1080 H 1 UNK 0.1066 @BOND 1 1 6 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar @MOLECULE FDBF00261_H_7 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2344 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1455 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2210 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2007 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1969 6 C2 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1038 7 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 6 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF00265_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5380 -1.2650 -0.2990 N.ar 1 UNK -0.2279 2 N1 3.1930 -0.1260 -0.5080 N.ar 1 UNK -0.1451 3 C 4.2580 -0.3220 0.2730 C.ar 1 UNK 0.2210 4 N2 4.2910 -1.5100 0.9460 N.ar 1 UNK -0.2007 5 C1 3.1780 -2.0850 0.5560 C.ar 1 UNK 0.1973 6 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2278 7 C2 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1312 8 C3 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.1554 9 C4 -1.3190 -1.5230 -1.0140 C.3 1 UNK 0.0307 10 H -0.0210 0.0480 -0.0740 H 1 UNK 0.0660 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 8 7 9 1 9 7 8 1 10 7 10 1 @MOLECULE FDBF00265_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5380 -1.2650 -0.2990 N.ar 1 UNK -0.2275 2 N1 3.1930 -0.1260 -0.5080 N.ar 1 UNK -0.1451 3 C 4.2580 -0.3220 0.2730 C.ar 1 UNK 0.2210 4 N2 4.2910 -1.5100 0.9460 N.ar 1 UNK -0.2007 5 C1 3.1780 -2.0850 0.5560 C.ar 1 UNK 0.1973 6 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2213 7 C2 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1721 8 C3 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.1616 9 C4 -1.3190 -1.5230 -1.0140 C.3 1 UNK 0.0087 10 H -2.2680 -1.2970 -0.5070 H 1 UNK 0.0339 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 8 7 9 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF00265_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5840 -1.2220 -0.3380 N.ar 1 UNK -0.2275 2 N1 -3.1060 -2.1000 0.5130 N.ar 1 UNK -0.1451 3 C -4.2080 -1.4420 0.8770 C.ar 1 UNK 0.2210 4 N2 -4.3880 -0.2180 0.3000 N.ar 1 UNK -0.2007 5 C1 -3.3300 -0.1120 -0.4700 C.ar 1 UNK 0.1973 6 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2213 7 C2 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1721 8 C3 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.0087 9 C4 -1.3190 -1.5230 -1.0140 C.3 1 UNK 0.1616 10 H 2.2210 -1.3250 -0.4660 H 1 UNK 0.0339 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 8 7 9 1 9 7 8 1 10 8 10 1 @MOLECULE FDBF00265_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6190 1.0870 -1.9250 O.2 1 UNK -0.2450 2 C 10.0820 0.3380 -1.0760 C.ar 1 UNK 0.3451 3 N 9.4020 -0.4100 -0.1290 N.ar 1 UNK -0.2870 4 C1 10.3570 -1.0620 0.5650 C.ar 1 UNK 0.1996 5 N1 11.5740 -0.8330 0.1880 N.ar 1 UNK -0.1448 6 N2 11.4390 0.0460 -0.8450 N.ar 1 UNK -0.2029 7 C2 13.4800 1.4030 -0.6950 C.3 1 UNK 0.0245 8 C3 12.7730 2.5340 0.0410 C.3 1 UNK 0.0021 9 C4 12.5340 0.6000 -1.5960 C.3 1 UNK 0.1099 10 C5 13.2850 -0.5190 -2.3110 C.3 1 UNK 0.0265 11 H 8.3130 -0.4590 0.0220 H 1 UNK 0.1720 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 9 1 9 7 9 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF00265_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 17.4850 5.8580 -0.4370 O.2 1 UNK -0.2450 2 C 18.0970 4.8320 -0.1880 C.ar 1 UNK 0.3451 3 N 19.4350 4.7320 -0.0280 N.ar 1 UNK -0.2009 4 N1 19.7110 3.3500 0.2580 N.ar 1 UNK -0.1448 5 C1 18.5860 2.7720 0.2410 C.ar 1 UNK 0.1996 6 N2 17.5640 3.6000 -0.0220 N.ar 1 UNK -0.2870 7 C2 20.3410 5.8620 -0.1190 C.3 1 UNK 0.1323 8 C3 20.7760 6.2830 1.2980 C.3 1 UNK 0.0265 9 C4 19.5530 6.7750 2.0940 C.3 1 UNK 0.0021 10 H 16.5010 3.3210 -0.0870 H 1 UNK 0.1720 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 10 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF00265_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 17.4850 5.8580 -0.4370 O.2 1 UNK -0.2429 2 C 18.0970 4.8320 -0.1880 C.ar 1 UNK 0.3670 3 N 19.4350 4.7320 -0.0280 N.ar 1 UNK -0.2053 4 N1 19.7110 3.3500 0.2580 N.ar 1 UNK -0.1431 5 C1 18.5860 2.7720 0.2410 C.ar 1 UNK 0.2236 6 N2 17.5640 3.6000 -0.0220 N.ar 1 UNK -0.1670 7 C2 20.3410 5.8620 -0.1190 C.3 1 UNK 0.0883 8 C3 20.7760 6.2830 1.2980 C.3 1 UNK 0.0202 9 C4 19.5530 6.7750 2.0940 C.3 1 UNK 0.0017 10 H 21.2240 5.5860 -0.7140 H 1 UNK 0.0574 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF00266_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2044 2 C 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1403 3 C1 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0290 4 C2 -0.0650 0.9510 1.2770 C.ar 1 UNK 0.0023 5 C3 -0.0350 2.3310 1.4800 C.ar 1 UNK 0.0295 6 C4 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1424 7 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2041 8 C5 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0590 9 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2254 10 C6 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1294 11 C7 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.0333 12 H -0.9370 -1.3780 -0.7790 H 1 UNK 0.0686 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 9 10 1 11 10 11 1 12 10 12 1 @MOLECULE FDBF00266_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2043 2 C 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1407 3 C1 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0350 4 C2 -0.0650 0.9510 1.2770 C.ar 1 UNK 0.0027 5 C3 -0.0350 2.3310 1.4800 C.ar 1 UNK 0.0295 6 C4 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1424 7 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2041 8 C5 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0590 9 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2186 10 C6 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1722 11 C7 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.0113 12 H 2.2210 -1.3250 -0.4660 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF00266_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2043 2 C 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1407 3 C1 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0350 4 C2 -0.0650 0.9510 1.2770 C.ar 1 UNK 0.0027 5 C3 -0.0350 2.3310 1.4800 C.ar 1 UNK 0.0295 6 C4 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1424 7 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2041 8 C5 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0590 9 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2186 10 C6 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1722 11 C7 -1.3190 -1.5230 -1.0140 C.3 1 UNK 0.0113 12 H -2.2680 -1.2970 -0.5070 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF00266_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2043 2 C 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1406 3 C1 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0323 4 C2 -0.0650 0.9510 1.2770 C.ar 1 UNK 0.0026 5 C3 -0.0350 2.3310 1.4800 C.ar 1 UNK 0.0295 6 C4 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1424 7 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2041 8 C5 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0590 9 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2215 10 C6 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1436 11 C7 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.0085 12 C8 -1.3190 -1.5230 -1.0140 C.3 1 UNK 0.0373 13 H 2.2210 -1.3250 -0.4660 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 9 10 1 11 10 12 1 12 10 11 1 13 11 13 1 @MOLECULE FDBF00266_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2043 2 C 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1406 3 C1 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0323 4 C2 -0.0650 0.9510 1.2770 C.ar 1 UNK 0.0026 5 C3 -0.0350 2.3310 1.4800 C.ar 1 UNK 0.0295 6 C4 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1424 7 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2041 8 C5 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0590 9 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2215 10 C6 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1436 11 C7 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.0373 12 C8 -1.3190 -1.5230 -1.0140 C.3 1 UNK 0.0085 13 H -2.2680 -1.2970 -0.5070 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 9 10 1 11 10 12 1 12 10 11 1 13 12 13 1 @MOLECULE FDBF00266_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2420 -1.0820 -0.6280 C.3 1 UNK 0.0113 2 O 0.2830 -0.4650 1.7020 O.3 1 UNK -0.2186 3 C1 0.0550 0.0830 0.3960 C.3 1 UNK 0.1722 4 F -1.0000 1.2210 -1.9650 F 1 UNK -0.2043 5 C2 -1.7900 1.1880 -0.8830 C.ar 1 UNK 0.1407 6 C3 -1.3690 0.6550 0.3100 C.ar 1 UNK 0.0350 7 C4 -2.1570 0.6070 1.4330 C.ar 1 UNK 0.0027 8 C5 -3.4500 1.1250 1.3580 C.ar 1 UNK 0.0295 9 C6 -3.9130 1.6750 0.1630 C.ar 1 UNK 0.1424 10 F1 -5.1540 2.1720 0.0900 F 1 UNK -0.2041 11 C7 -3.0830 1.7060 -0.9580 C.ar 1 UNK 0.0590 12 H -0.4260 -1.9440 -0.4850 H 1 UNK 0.0342 @BOND 1 1 12 1 2 1 3 1 3 2 3 1 4 3 6 1 5 4 5 1 6 5 11 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 11 ar 12 9 10 1 @MOLECULE FDBF00268_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5380 -1.2650 -0.2990 N.ar 1 UNK -0.2275 2 N1 3.1930 -0.1260 -0.5080 N.ar 1 UNK -0.1451 3 C 4.2580 -0.3220 0.2730 C.ar 1 UNK 0.2210 4 N2 4.2910 -1.5100 0.9460 N.ar 1 UNK -0.2007 5 C1 3.1780 -2.0850 0.5560 C.ar 1 UNK 0.1973 6 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2044 7 C2 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1404 8 C3 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0309 9 C4 -0.0650 0.9510 1.2770 C.ar 1 UNK 0.0024 10 C5 -0.0350 2.3310 1.4800 C.ar 1 UNK 0.0295 11 C6 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1424 12 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2041 13 C7 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0590 14 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2233 15 C8 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1519 16 C9 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.1597 17 H -0.9370 -1.3780 -0.7790 H 1 UNK 0.0706 @BOND 1 1 16 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 8 7 13 ar 9 7 8 ar 10 8 15 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 13 ar 15 11 12 1 16 14 15 1 17 15 16 1 18 15 17 1 @MOLECULE FDBF00268_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5380 -1.2650 -0.2990 N.ar 1 UNK -0.2272 2 N1 3.1930 -0.1260 -0.5080 N.ar 1 UNK -0.1451 3 C 4.2580 -0.3220 0.2730 C.ar 1 UNK 0.2210 4 N2 4.2910 -1.5100 0.9460 N.ar 1 UNK -0.2007 5 C1 3.1780 -2.0850 0.5560 C.ar 1 UNK 0.1973 6 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2043 7 C2 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1407 8 C3 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0343 9 C4 -0.0650 0.9510 1.2770 C.ar 1 UNK 0.0027 10 C5 -0.0350 2.3310 1.4800 C.ar 1 UNK 0.0295 11 C6 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1424 12 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2041 13 C7 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0590 14 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2194 15 C8 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1659 16 C9 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.1634 17 C10 -1.3190 -1.5230 -1.0140 C.3 1 UNK 0.0106 18 H -2.2680 -1.2970 -0.5070 H 1 UNK 0.0341 @BOND 1 1 16 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 8 7 13 ar 9 7 8 ar 10 8 15 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 13 ar 15 11 12 1 16 14 15 1 17 15 17 1 18 15 16 1 19 17 18 1 @MOLECULE FDBF00268_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5840 -1.2220 -0.3380 N.ar 1 UNK -0.2272 2 N1 -3.1060 -2.1000 0.5130 N.ar 1 UNK -0.1451 3 C -4.2080 -1.4420 0.8770 C.ar 1 UNK 0.2210 4 N2 -4.3880 -0.2180 0.3000 N.ar 1 UNK -0.2007 5 C1 -3.3300 -0.1120 -0.4700 C.ar 1 UNK 0.1973 6 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2043 7 C2 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1407 8 C3 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0343 9 C4 -0.0650 0.9510 1.2770 C.ar 1 UNK 0.0027 10 C5 -0.0350 2.3310 1.4800 C.ar 1 UNK 0.0295 11 C6 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1424 12 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2041 13 C7 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0590 14 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2194 15 C8 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1659 16 C9 1.2620 -1.5090 -0.9710 C.3 1 UNK 0.0106 17 C10 -1.3190 -1.5230 -1.0140 C.3 1 UNK 0.1634 18 H 2.2210 -1.3250 -0.4660 H 1 UNK 0.0341 @BOND 1 1 17 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 8 7 13 ar 9 7 8 ar 10 8 15 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 13 ar 15 11 12 1 16 14 15 1 17 15 17 1 18 15 16 1 19 16 18 1 @MOLECULE FDBF00269_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2047 2 C 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1346 3 C1 -0.0120 0.4350 -0.0180 C.ar 1 UNK -0.0173 4 C2 -0.0650 0.9510 1.2770 C.ar 1 UNK -0.0038 5 C3 -0.0350 2.3310 1.4800 C.ar 1 UNK 0.0292 6 C4 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1423 7 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2041 8 C5 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0586 9 H -0.0360 -0.6530 -0.1750 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 @MOLECULE FDBF00269_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.3960 2.2800 -0.8990 F 1 UNK -0.2047 2 C -2.0570 1.2940 -0.2760 C.ar 1 UNK 0.1345 3 C1 -1.7350 -0.0400 -0.5250 C.ar 1 UNK 0.0100 4 C2 -2.4290 -1.0590 0.1290 C.ar 1 UNK 0.1345 5 F1 -2.1270 -2.3440 -0.1030 F 1 UNK -0.2047 6 C3 -3.4450 -0.7430 1.0310 C.ar 1 UNK 0.0292 7 C4 -3.7670 0.5920 1.2800 C.ar 1 UNK 0.0046 8 C5 -3.0730 1.6100 0.6260 C.ar 1 UNK 0.0292 9 H -0.9340 -0.2890 -1.2370 H 1 UNK 0.0675 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 9 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00270_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5380 -1.2650 -0.2990 N.ar 1 UNK -0.2556 2 N1 3.1930 -0.1260 -0.5080 N.ar 1 UNK -0.1486 3 C 4.2580 -0.3220 0.2730 C.ar 1 UNK 0.2207 4 N2 4.2910 -1.5100 0.9460 N.ar 1 UNK -0.2009 5 C1 3.1780 -2.0850 0.5560 C.ar 1 UNK 0.1937 6 H 1.5780 -1.4480 -0.8040 H 1 UNK 0.1907 @BOND 1 1 6 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00270_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2410 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3874 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.0873 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1327 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1439 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.1770 7 H 4.4120 -0.6640 -2.1760 H 1 UNK 0.1067 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 7 1 7 5 6 ar @MOLECULE FDBF00270_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.3390 -8.1440 -0.0560 N.ar 1 UNK -0.2099 2 C 4.3800 -9.4830 0.0400 C.ar 1 UNK 0.1408 3 N1 5.6670 -9.8810 0.0860 N.ar 1 UNK -0.1356 4 N2 6.4000 -8.7700 0.0170 N.ar 1 UNK -0.1243 5 C1 5.6010 -7.6870 -0.0720 C.ar 1 UNK 0.2224 6 H 3.4990 -10.1410 0.0750 H 1 UNK 0.1066 @BOND 1 1 5 ar 2 1 2 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00270_H_4 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.3390 -8.1440 -0.0560 N.ar 1 UNK -0.2099 2 C 4.3800 -9.4830 0.0400 C.ar 1 UNK 0.2224 3 N1 5.6670 -9.8810 0.0860 N.ar 1 UNK -0.1243 4 N2 6.4000 -8.7700 0.0170 N.ar 1 UNK -0.1356 5 C1 5.6010 -7.6870 -0.0720 C.ar 1 UNK 0.1408 6 H 5.9010 -6.6310 -0.1440 H 1 UNK 0.1066 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 @MOLECULE FDBF00271_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0580 -0.0460 -0.2170 O.3 1 UNK -0.4457 2 C -3.1260 -0.7140 0.5070 C.2 1 UNK 0.3369 3 O1 -3.2710 -1.7490 1.1390 O.2 1 UNK -0.2453 4 C1 -1.8560 0.0130 0.4240 C.2 1 UNK 0.0503 5 C2 -1.8970 1.5030 0.2710 C.3 1 UNK 0.0516 6 C3 -0.5540 2.1680 0.6190 C.3 1 UNK 0.0964 7 N -0.5870 3.5640 0.1760 N.3 1 UNK -0.1326 8 C4 0.6180 1.4050 -0.0260 C.3 1 UNK 0.0195 9 C5 0.6390 -0.0680 0.4300 C.3 1 UNK 0.0011 10 C6 -0.7240 -0.6990 0.5080 C.2 1 UNK -0.0285 11 C7 -5.3620 -0.6370 -0.2330 C.3 1 UNK 0.2089 12 C8 -6.2810 0.2200 -1.0770 C.3 1 UNK 0.0513 13 H 1.2550 -0.6360 -0.2830 H 1 UNK 0.0361 @BOND 1 1 11 1 2 1 2 1 3 2 4 1 4 2 3 2 5 4 5 1 6 4 10 2 7 5 6 1 8 6 8 1 9 6 7 1 10 8 9 1 11 9 13 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF00271_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0580 -0.0460 -0.2170 O.3 1 UNK -0.4457 2 C -3.1260 -0.7140 0.5070 C.2 1 UNK 0.3369 3 O1 -3.2710 -1.7490 1.1390 O.2 1 UNK -0.2453 4 C1 -1.8560 0.0130 0.4240 C.2 1 UNK 0.0506 5 C2 -1.8970 1.5030 0.2710 C.3 1 UNK 0.0513 6 C3 -0.5540 2.1680 0.6190 C.3 1 UNK 0.0927 7 N -0.5870 3.5640 0.1760 N.3 1 UNK -0.1329 8 C4 0.6180 1.4050 -0.0260 C.3 1 UNK -0.0001 9 C5 0.6390 -0.0680 0.4300 C.3 1 UNK 0.0231 10 C6 -0.7240 -0.6990 0.5080 C.2 1 UNK -0.0242 11 C7 -5.3620 -0.6370 -0.2330 C.3 1 UNK 0.2089 12 C8 -6.2810 0.2200 -1.0770 C.3 1 UNK 0.0513 13 H 1.5790 1.8820 0.2150 H 1 UNK 0.0333 @BOND 1 1 11 1 2 1 2 1 3 2 4 1 4 2 3 2 5 4 5 1 6 4 10 2 7 5 6 1 8 6 8 1 9 6 7 1 10 8 13 1 11 8 9 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF00272_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4390 -0.8050 -0.4960 O.3 1 UNK -0.3845 2 C 2.0870 -1.8970 0.1370 C.3 1 UNK 0.1105 3 C1 3.4320 -1.4100 0.6880 C.3 1 UNK 0.0292 4 C2 4.1990 -2.5160 1.4020 C.3 1 UNK 0.0026 5 C3 2.2940 -3.0350 -0.8700 C.3 1 UNK 0.0292 6 C4 0.9860 -3.5570 -1.4500 C.3 1 UNK 0.0026 7 H 0.8230 -0.2380 0.2170 H 1 UNK 0.2103 @BOND 1 1 2 1 2 1 7 1 3 2 5 1 4 2 3 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF00272_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1220 2.3180 -1.4630 O.3 1 UNK -0.2232 2 C 3.3140 1.1600 -0.6500 C.3 1 UNK 0.1517 3 C1 1.9570 2.2520 1.2520 C.3 1 UNK -0.0238 4 C2 3.2570 1.5600 0.8320 C.3 1 UNK 0.0284 5 C3 4.6490 0.5170 -1.0530 C.3 1 UNK 0.0329 6 C4 4.9330 -0.8060 -0.3410 C.3 1 UNK 0.0027 7 H 1.0700 1.6090 1.1550 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 4 1 5 3 7 1 6 5 6 1 @MOLECULE FDBF00272_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1220 2.3180 -1.4630 O.3 1 UNK -0.2232 2 C 3.3140 1.1600 -0.6500 C.3 1 UNK 0.1517 3 C1 1.9570 2.2520 1.2520 C.3 1 UNK 0.0027 4 C2 3.2570 1.5600 0.8320 C.3 1 UNK 0.0329 5 C3 4.6490 0.5170 -1.0530 C.3 1 UNK 0.0284 6 C4 4.9330 -0.8060 -0.3410 C.3 1 UNK -0.0238 7 H 5.8680 -1.2590 -0.7030 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF00272_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0081 2 C1 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0020 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0027 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0326 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2235 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1480 7 H 3.4480 -3.1660 0.3440 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 3 4 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF00272_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0326 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0027 3 C2 6.8170 -2.7860 -0.9570 C.3 1 UNK -0.0020 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2235 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1480 6 C4 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0081 7 H 4.6650 -2.6870 -0.5720 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 5 1 3 3 6 1 4 4 5 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF00279_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0070 -1.0820 1.3270 S.3 1 UNK 0.0045 2 O 1.9440 -0.2150 1.7990 O.3 1 UNK -0.0734 3 O1 3.4090 -2.2200 2.1310 O.3 1 UNK -0.0734 4 C 4.4410 -0.0970 0.9990 C.ar 1 UNK 0.1028 5 C1 5.6810 -0.7110 0.8120 C.ar 1 UNK 0.0098 6 C2 6.8160 0.0500 0.5190 C.ar 1 UNK -0.0438 7 C3 6.7090 1.4420 0.4110 C.ar 1 UNK -0.0083 8 C4 5.4640 2.0530 0.5980 C.ar 1 UNK 0.0007 9 C5 4.3300 1.2910 0.8860 C.ar 1 UNK 0.0181 10 H 7.7740 -0.4730 0.3780 H 1 UNK 0.0630 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 10 1 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00279_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0110 -1.4920 1.0430 C.ar 1 UNK 0.1034 2 C1 0.9520 -0.5990 1.0630 C.ar 1 UNK 0.0175 3 C2 -0.1440 -0.8210 0.2300 C.ar 1 UNK -0.0070 4 C3 -0.1670 -1.9340 -0.6120 C.ar 1 UNK -0.0450 5 C4 0.9080 -2.8230 -0.6210 C.ar 1 UNK -0.0070 6 C5 2.0050 -2.6000 0.2130 C.ar 1 UNK 0.0175 7 S 3.3990 -1.2100 2.0980 S.3 1 UNK 0.0045 8 O 2.9530 -0.3960 3.2080 O.3 1 UNK -0.0734 9 O1 4.0540 -2.4820 2.3210 O.3 1 UNK -0.0734 10 H -1.0240 -2.1230 -1.2750 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 9 1 10 7 8 1 @MOLECULE FDBF00279_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S 13.0100 -7.0440 0.9440 S.3 1 UNK 0.0039 2 O 13.0910 -8.4010 0.4400 O.3 1 UNK -0.0735 3 O1 13.7770 -6.6780 2.1190 O.3 1 UNK -0.0735 4 C 14.7680 -5.5470 -0.5500 C.ar 1 UNK -0.0281 5 C1 13.4350 -5.9300 -0.3730 C.ar 1 UNK 0.0957 6 C2 12.4580 -5.4650 -1.2570 C.ar 1 UNK 0.0175 7 C3 12.7970 -4.5880 -2.2890 C.ar 1 UNK 0.0013 8 C4 14.1240 -4.1830 -2.4490 C.ar 1 UNK -0.0005 9 C5 15.1080 -4.6710 -1.5850 C.ar 1 UNK -0.0071 10 H 15.5400 -5.9410 0.1270 H 1 UNK 0.0643 @BOND 1 1 5 1 2 1 2 1 3 1 3 1 4 4 9 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00281_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.8390 2.2100 0.1210 O.3 1 UNK -0.4755 2 C 4.4410 -0.0970 0.9990 C.ar 1 UNK -0.0449 3 C1 5.6810 -0.7110 0.8120 C.ar 1 UNK -0.0052 4 C2 6.8160 0.0500 0.5190 C.ar 1 UNK 0.0363 5 C3 6.7090 1.4420 0.4110 C.ar 1 UNK 0.1385 6 C4 5.4640 2.0530 0.5980 C.ar 1 UNK 0.0363 7 C5 4.3300 1.2910 0.8860 C.ar 1 UNK -0.0052 8 C6 7.5830 3.5630 -0.2810 C.3 1 UNK 0.2055 9 C7 6.9670 3.5910 -1.6940 C.3 1 UNK 0.0512 10 H 3.5500 -0.7090 1.2030 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 5 1 3 2 3 ar 4 2 7 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00281_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9440 3.1140 -0.1220 C.3 1 UNK 0.0211 2 C1 -1.6380 2.6580 0.5090 C.3 1 UNK 0.2009 3 C2 0.3620 1.7000 -0.3490 C.ar 1 UNK 0.1385 4 C3 1.0650 1.3510 -1.5030 C.ar 1 UNK 0.0369 5 C4 2.4590 1.3190 -1.4860 C.ar 1 UNK 0.0031 6 C5 3.1510 1.6350 -0.3170 C.ar 1 UNK 0.0002 7 C6 2.4480 1.9830 0.8360 C.ar 1 UNK 0.0031 8 C7 1.0530 2.0160 0.8200 C.ar 1 UNK 0.0369 9 O -1.0080 1.7310 -0.3650 O.3 1 UNK -0.4758 10 H -3.6100 2.2570 -0.3000 H 1 UNK 0.0350 @BOND 1 1 10 1 2 1 2 1 3 2 9 1 4 3 4 ar 5 3 9 1 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00281_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9660 -0.0070 -2.5080 C.3 1 UNK 0.2055 2 C1 -2.1880 0.5500 -3.6810 C.3 1 UNK 0.0512 3 C2 -1.3300 -1.0500 0.3570 C.ar 1 UNK -0.0109 4 C3 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.1307 5 C4 -3.7210 -0.7480 0.2670 C.ar 1 UNK 0.0363 6 C5 -3.8690 -1.6080 1.3550 C.ar 1 UNK 0.0031 7 C6 -2.7450 -2.1890 1.9430 C.ar 1 UNK -0.0004 8 C7 -1.4730 -1.9090 1.4430 C.ar 1 UNK -0.0054 9 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.4761 10 H -0.3230 -0.8350 -0.0290 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 9 1 3 3 4 ar 4 3 10 1 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00281_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3910 0.4630 -0.5700 C.ar 1 UNK 0.1379 2 C1 -1.1980 -0.4230 -1.3030 C.ar 1 UNK 0.0369 3 C2 -2.5640 -0.5240 -1.0420 C.ar 1 UNK 0.0031 4 C3 -3.1430 0.2600 -0.0450 C.ar 1 UNK 0.0002 5 C4 -2.3560 1.1450 0.6920 C.ar 1 UNK 0.0031 6 C5 -0.9890 1.2450 0.4310 C.ar 1 UNK 0.0369 7 C6 3.0920 1.1340 0.0740 C.3 1 UNK 0.0425 8 C7 1.8380 0.2580 0.2330 C.3 1 UNK 0.1449 9 O 0.9230 0.5590 -0.8230 O.3 1 UNK -0.4833 10 H 2.0430 -0.8220 0.2060 H 1 UNK 0.0777 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 10 8 10 1 @MOLECULE FDBF00281_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.2055 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK 0.0512 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4755 4 C2 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0421 5 C3 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0286 6 C4 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1379 7 C5 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0369 8 C6 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0025 9 C7 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0081 10 H -1.0300 1.7700 -0.1820 H 1 UNK 0.0631 @BOND 1 1 3 1 2 1 2 1 3 3 6 1 4 4 9 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00282_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.8390 2.2100 0.1210 O.3 1 UNK -0.4755 2 S 3.0070 -1.0820 1.3270 S.O2 1 UNK -0.0120 3 O1 1.9440 -0.2150 1.7990 O.2 1 UNK -0.1721 4 O2 3.4090 -2.2200 2.1310 O.2 1 UNK -0.1721 5 C 4.4410 -0.0970 0.9990 C.ar 1 UNK 0.1022 6 C1 5.6810 -0.7110 0.8120 C.ar 1 UNK 0.0212 7 C2 6.8160 0.0500 0.5190 C.ar 1 UNK 0.0382 8 C3 6.7090 1.4420 0.4110 C.ar 1 UNK 0.1386 9 C4 5.4640 2.0530 0.5980 C.ar 1 UNK 0.0382 10 C5 4.3300 1.2910 0.8860 C.ar 1 UNK 0.0212 11 C6 7.5830 3.5630 -0.2810 C.3 1 UNK 0.2055 12 C7 6.9670 3.5910 -1.6940 C.3 1 UNK 0.0512 13 H 2.7740 -1.4370 0.3130 H 1 UNK 0.2153 @BOND 1 1 11 1 2 1 8 1 3 2 13 1 4 2 5 1 5 2 3 2 6 2 4 2 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF00282_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0110 -1.4920 1.0430 C.ar 1 UNK 0.1030 2 C1 0.9520 -0.5990 1.0630 C.ar 1 UNK 0.0128 3 C2 -0.1440 -0.8210 0.2300 C.ar 1 UNK -0.0097 4 C3 -0.1670 -1.9340 -0.6120 C.ar 1 UNK 0.1308 5 C4 0.9080 -2.8230 -0.6210 C.ar 1 UNK 0.0376 6 C5 2.0050 -2.6000 0.2130 C.ar 1 UNK 0.0212 7 S 3.3990 -1.2100 2.0980 S.3 1 UNK 0.0045 8 O 2.9530 -0.3960 3.2080 O.3 1 UNK -0.0734 9 O1 4.0540 -2.4820 2.3210 O.3 1 UNK -0.0734 10 C6 -0.9660 -2.2130 -2.8340 C.3 1 UNK 0.2055 11 C7 -2.2010 -1.7580 -3.5820 C.3 1 UNK 0.0512 12 O2 -1.2290 -2.1680 -1.4330 O.3 1 UNK -0.4761 13 H -0.9830 -0.1100 0.2480 H 1 UNK 0.0661 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 12 1 8 4 5 ar 9 5 6 ar 10 7 9 1 11 7 8 1 12 10 11 1 13 10 12 1 @MOLECULE FDBF00285_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8770 -0.8340 0.5770 C.ar 1 UNK -0.0450 2 C1 -3.2260 -1.4010 1.6730 C.ar 1 UNK -0.0069 3 C2 -2.1790 -2.3010 1.4730 C.ar 1 UNK 0.0174 4 C3 -1.7840 -2.6340 0.1770 C.ar 1 UNK 0.0906 5 C4 -2.4350 -2.0670 -0.9180 C.ar 1 UNK 0.0174 6 C5 -3.4820 -1.1670 -0.7180 C.ar 1 UNK -0.0069 7 S 0.7790 -2.9470 -0.6360 S.O2 1 UNK 0.0750 8 O 1.6160 -4.0730 -1.0080 O.2 1 UNK -0.1528 9 O1 0.5540 -1.8580 -1.5660 O.2 1 UNK -0.1528 10 N -0.7130 -3.5560 -0.0280 N.pl3 1 UNK -0.1006 11 C6 1.4680 -2.2600 0.8530 C.3 1 UNK 0.2016 12 H -4.7010 -0.1230 0.7360 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 10 1 8 5 6 ar 9 7 9 2 10 7 8 2 11 7 10 1 12 7 11 1 @MOLECULE FDBF00285_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.7570 0.2380 -0.7900 S.O2 1 UNK 0.0750 2 O -7.0610 -0.2730 -1.1700 O.2 1 UNK -0.1528 3 O1 -5.5660 0.8950 0.4880 O.2 1 UNK -0.1528 4 N -4.5950 -1.0120 -1.0200 N.pl3 1 UNK -0.1006 5 C -5.2560 1.3720 -2.0660 C.3 1 UNK 0.2016 6 C1 -0.7110 -0.4430 0.5500 C.ar 1 UNK -0.0082 7 C2 -1.7960 -0.6620 1.4070 C.ar 1 UNK -0.0437 8 C3 -3.0780 -0.8500 0.8890 C.ar 1 UNK 0.0097 9 C4 -3.2840 -0.8190 -0.4900 C.ar 1 UNK 0.0900 10 C5 -2.2080 -0.6020 -1.3510 C.ar 1 UNK 0.0180 11 C6 -0.9270 -0.4140 -0.8330 C.ar 1 UNK 0.0008 12 H -1.6500 -0.6900 2.4970 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 2 2 3 1 4 1 4 1 3 2 5 4 9 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00285_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.9730 -1.6740 2.6280 S.O2 1 UNK 0.0522 2 O 4.3300 -2.6000 3.6860 O.2 1 UNK -0.1563 3 O1 3.2160 -0.4790 2.9430 O.2 1 UNK -0.1563 4 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.1038 5 C 8.1990 -2.5800 0.0610 C.ar 1 UNK 0.0014 6 C1 7.2990 -1.6800 0.6390 C.ar 1 UNK 0.0180 7 C2 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0904 8 C3 5.9240 -3.5130 1.3970 C.ar 1 UNK 0.0180 9 C4 6.8180 -4.4190 0.8200 C.ar 1 UNK 0.0014 10 C5 7.9550 -3.9530 0.1550 C.ar 1 UNK 0.0001 11 H 3.4420 -2.2230 1.8360 H 1 UNK 0.2351 @BOND 1 1 11 1 2 1 4 1 3 1 3 2 4 1 2 2 5 4 7 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00286_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0070 0.1410 0.7940 C.3 1 UNK 0.0002 2 C1 -3.8770 -0.8340 0.5770 C.ar 1 UNK -0.0264 3 C2 -3.2260 -1.4010 1.6730 C.ar 1 UNK -0.0032 4 C3 -2.1790 -2.3010 1.4730 C.ar 1 UNK 0.0177 5 C4 -1.7840 -2.6340 0.1770 C.ar 1 UNK 0.0906 6 C5 -2.4350 -2.0670 -0.9180 C.ar 1 UNK 0.0177 7 C6 -3.4820 -1.1670 -0.7180 C.ar 1 UNK -0.0032 8 S 0.7790 -2.9470 -0.6360 S.O2 1 UNK 0.0750 9 O 1.6160 -4.0730 -1.0080 O.2 1 UNK -0.1528 10 O1 0.5540 -1.8580 -1.5660 O.2 1 UNK -0.1528 11 N -0.7130 -3.5560 -0.0280 N.pl3 1 UNK -0.1006 12 C7 1.4680 -2.2600 0.8530 C.3 1 UNK 0.2016 13 H -4.6410 1.1760 0.8560 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 13 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 11 1 9 6 7 ar 10 8 10 2 11 8 9 2 12 8 11 1 13 8 12 1 @MOLECULE FDBF00286_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0311 2 S 3.9730 -1.6740 2.6280 S.O2 1 UNK 0.0522 3 O 4.3300 -2.6000 3.6860 O.2 1 UNK -0.1563 4 O1 3.2160 -0.4790 2.9430 O.2 1 UNK -0.1563 5 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.1038 6 C1 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0205 7 C2 7.2990 -1.6800 0.6390 C.ar 1 UNK 0.0138 8 C3 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0901 9 C4 5.9240 -3.5130 1.3970 C.ar 1 UNK 0.0180 10 C5 6.8180 -4.4190 0.8200 C.ar 1 UNK 0.0011 11 C6 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0042 12 H 3.4420 -2.2230 1.8360 H 1 UNK 0.2351 @BOND 1 1 6 1 2 2 12 1 3 2 5 1 4 2 4 2 5 2 3 2 6 5 8 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00288_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6380 2.6580 0.5090 C.3 1 UNK 0.1805 2 C1 0.3620 1.7000 -0.3490 C.ar 1 UNK 0.1382 3 C2 1.0650 1.3510 -1.5030 C.ar 1 UNK 0.0383 4 C3 2.4590 1.3190 -1.4860 C.ar 1 UNK 0.0211 5 C4 3.1510 1.6350 -0.3170 C.ar 1 UNK 0.0908 6 C5 2.4480 1.9830 0.8360 C.ar 1 UNK 0.0211 7 C6 1.0530 2.0160 0.8200 C.ar 1 UNK 0.0383 8 S 5.3520 0.3440 0.5880 S.O2 1 UNK 0.0750 9 O 6.7660 0.6530 0.6830 O.2 1 UNK -0.1528 10 O1 4.5910 0.0020 1.7730 O.2 1 UNK -0.1528 11 N 4.5780 1.6010 -0.3000 N.pl3 1 UNK -0.1006 12 C7 5.1940 -1.0000 -0.5680 C.3 1 UNK 0.2016 13 O2 -1.0080 1.7310 -0.3650 O.3 1 UNK -0.4799 14 H -2.5830 2.9880 0.0520 H 1 UNK 0.0811 @BOND 1 1 13 1 2 1 14 1 3 2 3 ar 4 2 13 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 11 1 9 5 6 ar 10 6 7 ar 11 8 12 1 12 8 11 1 13 8 9 2 14 8 10 2 @MOLECULE FDBF00293_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0070 0.1410 0.7940 C.3 1 UNK 0.0451 2 C1 -3.8770 -0.8340 0.5770 C.ar 1 UNK -0.0208 3 C2 -3.2260 -1.4010 1.6730 C.ar 1 UNK -0.0048 4 C3 -2.1790 -2.3010 1.4730 C.ar 1 UNK -0.0087 5 C4 -1.7840 -2.6340 0.1770 C.ar 1 UNK -0.0451 6 C5 -2.4350 -2.0670 -0.9180 C.ar 1 UNK -0.0087 7 C6 -3.4820 -1.1670 -0.7180 C.ar 1 UNK -0.0048 8 N -3.8290 1.9740 -0.3590 N.3 1 UNK -0.2162 9 C7 -4.8140 2.2980 -1.3910 C.3 1 UNK 0.1075 10 C8 -4.4980 1.5800 0.8800 C.3 1 UNK 0.0934 11 H -0.9590 -3.3440 0.0190 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 11 1 9 6 7 ar 10 8 9 1 11 8 10 1 @MOLECULE FDBF00293_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0070 0.1410 0.7940 C.3 1 UNK 0.0434 2 C1 -3.8770 -0.8340 0.5770 C.ar 1 UNK -0.0208 3 C2 -3.2260 -1.4010 1.6730 C.ar 1 UNK -0.0042 4 C3 -2.1790 -2.3010 1.4730 C.ar 1 UNK -0.0003 5 C4 -1.7840 -2.6340 0.1770 C.ar 1 UNK -0.0000 6 C5 -2.4350 -2.0670 -0.9180 C.ar 1 UNK -0.0003 7 C6 -3.4820 -1.1670 -0.7180 C.ar 1 UNK -0.0042 8 N -3.8290 1.9740 -0.3590 N.3 1 UNK -0.2960 9 C7 -4.8140 2.2980 -1.3910 C.3 1 UNK 0.0859 10 C8 -4.4980 1.5800 0.8800 C.3 1 UNK 0.0733 11 H -3.1630 2.8320 -0.1810 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 11 1 11 8 10 1 @MOLECULE FDBF00293_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0070 0.1410 0.7940 C.3 1 UNK 0.0437 2 C1 -2.9440 3.1140 -0.1220 C.3 1 UNK 0.0460 3 C2 -3.8770 -0.8340 0.5770 C.ar 1 UNK -0.0208 4 C3 -3.2260 -1.4010 1.6730 C.ar 1 UNK -0.0042 5 C4 -2.1790 -2.3010 1.4730 C.ar 1 UNK -0.0003 6 C5 -1.7840 -2.6340 0.1770 C.ar 1 UNK -0.0000 7 C6 -2.4350 -2.0670 -0.9180 C.ar 1 UNK -0.0003 8 C7 -3.4820 -1.1670 -0.7180 C.ar 1 UNK -0.0042 9 N -3.8290 1.9740 -0.3590 N.3 1 UNK -0.2752 10 C8 -4.8140 2.2980 -1.3910 C.3 1 UNK 0.0894 11 C9 -4.4980 1.5800 0.8800 C.3 1 UNK 0.0766 12 H -1.9990 2.7840 0.3340 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 11 1 3 2 9 1 4 2 12 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 12 9 11 1 @MOLECULE FDBF00293_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6500 -0.1460 0.2720 C.ar 1 UNK -0.0208 2 C1 1.3500 -0.0640 1.4570 C.ar 1 UNK -0.0048 3 C2 2.6520 0.4340 1.4360 C.ar 1 UNK -0.0087 4 C3 3.2260 0.8380 0.2310 C.ar 1 UNK -0.0451 5 C4 2.4960 0.7440 -0.9550 C.ar 1 UNK -0.0087 6 C5 1.1930 0.2460 -0.9340 C.ar 1 UNK -0.0048 7 C6 -0.8660 -1.9880 -0.5360 C.3 1 UNK 0.0769 8 C7 -0.7730 -0.6900 0.2950 C.3 1 UNK 0.0437 9 N 0.0480 -3.0180 -0.0510 N.3 1 UNK -0.2700 10 C8 -0.0170 -4.2050 -0.9040 C.3 1 UNK 0.0897 11 C9 -0.2640 -3.3700 1.3350 C.3 1 UNK 0.0897 12 H 4.2530 1.2300 0.2140 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 12 1 8 5 6 ar 9 7 9 1 10 7 8 1 11 9 10 1 12 9 11 1 @MOLECULE FDBF00293_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6500 -0.1460 0.2720 C.ar 1 UNK -0.0251 2 C1 1.3500 -0.0640 1.4570 C.ar 1 UNK -0.0045 3 C2 2.6520 0.4340 1.4360 C.ar 1 UNK -0.0003 4 C3 3.2260 0.8380 0.2310 C.ar 1 UNK -0.0000 5 C4 2.4960 0.7440 -0.9550 C.ar 1 UNK -0.0003 6 C5 1.1930 0.2460 -0.9340 C.ar 1 UNK -0.0045 7 C6 -0.8660 -1.9880 -0.5360 C.3 1 UNK 0.0722 8 C7 -0.7730 -0.6900 0.2950 C.3 1 UNK 0.0161 9 N 0.0480 -3.0180 -0.0510 N.3 1 UNK -0.2703 10 C8 -0.0170 -4.2050 -0.9040 C.3 1 UNK 0.0897 11 C9 -0.2640 -3.3700 1.3350 C.3 1 UNK 0.0897 12 H -1.4910 0.0790 -0.0280 H 1 UNK 0.0375 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 8 1 10 8 12 1 11 9 10 1 12 9 11 1 @MOLECULE FDBF00293_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1360 -1.9900 0.5230 C.3 1 UNK 0.0436 2 C1 1.4090 -2.1770 -0.8080 C.3 1 UNK 0.0769 3 C2 3.1840 -0.9080 0.4350 C.ar 1 UNK -0.0214 4 C3 4.4880 -1.2300 0.0610 C.ar 1 UNK -0.0126 5 C4 5.4570 -0.2290 -0.0220 C.ar 1 UNK -0.0454 6 C5 5.1200 1.0930 0.2700 C.ar 1 UNK -0.0083 7 C6 3.8160 1.4140 0.6440 C.ar 1 UNK -0.0009 8 C7 2.8470 0.4140 0.7260 C.ar 1 UNK -0.0043 9 N 0.3800 -3.2140 -0.7030 N.3 1 UNK -0.2700 10 C8 0.9820 -4.5410 -0.8470 C.3 1 UNK 0.0897 11 C9 -0.6590 -3.0100 -1.7040 C.3 1 UNK 0.0897 12 H 6.4830 -0.4930 -0.3180 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 3 1 3 2 9 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 12 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 11 1 12 9 10 1 @MOLECULE FDBF00293_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5850 2.6280 -0.4140 C.ar 1 UNK -0.0213 2 C1 0.8280 2.0390 0.8270 C.ar 1 UNK -0.0126 3 C2 1.8770 1.1330 0.9760 C.ar 1 UNK -0.0454 4 C3 2.6850 0.8160 -0.1170 C.ar 1 UNK -0.0083 5 C4 2.4420 1.4050 -1.3580 C.ar 1 UNK -0.0009 6 C5 1.3930 2.3110 -1.5060 C.ar 1 UNK -0.0043 7 C6 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0451 8 C7 -1.8480 2.9040 -0.9700 C.3 1 UNK 0.0934 9 C8 -3.4860 1.2700 -0.3320 C.3 1 UNK 0.1075 10 N -2.2550 1.9480 0.0510 N.3 1 UNK -0.2162 11 H 2.0620 0.6740 1.9580 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 9 10 1 @MOLECULE FDBF00293_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5850 2.6280 -0.4140 C.ar 1 UNK -0.0207 2 C1 0.8280 2.0390 0.8270 C.ar 1 UNK -0.0042 3 C2 1.8770 1.1330 0.9760 C.ar 1 UNK -0.0003 4 C3 2.6850 0.8160 -0.1170 C.ar 1 UNK -0.0000 5 C4 2.4420 1.4050 -1.3580 C.ar 1 UNK -0.0003 6 C5 1.3930 2.3110 -1.5060 C.ar 1 UNK -0.0042 7 C6 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0451 8 C7 -1.8480 2.9040 -0.9700 C.3 1 UNK 0.0930 9 C8 -3.4860 1.2700 -0.3320 C.3 1 UNK 0.0630 10 N -2.2550 1.9480 0.0510 N.3 1 UNK -0.2222 11 H -3.7880 0.5120 0.4070 H 1 UNK 0.0510 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 10 1 10 9 10 1 11 9 11 1 @MOLECULE FDBF00296_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0120 -0.2420 -0.6370 C.ar 1 UNK 0.0062 2 C1 -5.0160 -0.5850 0.7150 C.ar 1 UNK 0.0365 3 C2 -6.2270 -0.7670 1.3840 C.ar 1 UNK 0.1338 4 C3 -7.4320 -0.6060 0.7020 C.ar 1 UNK 0.0231 5 C4 -7.4280 -0.2630 -0.6500 C.ar 1 UNK 0.1338 6 C5 -6.2170 -0.0810 -1.3200 C.ar 1 UNK 0.0365 7 O -8.5980 -0.1020 -1.3290 O.3 1 UNK -0.4719 8 C6 -9.1430 -1.2570 -1.9640 C.3 1 UNK 0.2524 9 O1 -6.2180 -1.1010 2.7050 O.3 1 UNK -0.4719 10 C7 -4.9430 -1.2470 3.3280 C.3 1 UNK 0.2524 11 H -8.3870 -0.7510 1.2290 H 1 UNK 0.0691 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 11 1 8 5 7 1 9 5 6 ar 10 7 8 1 11 9 10 1 @MOLECULE FDBF00296_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0120 -0.2420 -0.6370 C.ar 1 UNK -0.0390 2 C1 -5.0160 -0.5850 0.7150 C.ar 1 UNK 0.0288 3 C2 -6.2270 -0.7670 1.3840 C.ar 1 UNK 0.1412 4 C3 -7.4320 -0.6060 0.7020 C.ar 1 UNK 0.0737 5 C4 -7.4280 -0.2630 -0.6500 C.ar 1 UNK 0.1412 6 C5 -6.2170 -0.0810 -1.3200 C.ar 1 UNK 0.0288 7 O -8.5980 -0.1020 -1.3290 O.3 1 UNK -0.4713 8 C6 -9.1430 -1.2570 -1.9640 C.3 1 UNK 0.2525 9 O1 -6.2180 -1.1010 2.7050 O.3 1 UNK -0.4713 10 C7 -4.9430 -1.2470 3.3280 C.3 1 UNK 0.2525 11 H -4.0570 -0.0970 -1.1650 H 1 UNK 0.0632 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 7 1 9 5 6 ar 10 7 8 1 11 9 10 1 @MOLECULE FDBF00296_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1810 0.9000 0.6830 C.ar 1 UNK -0.0107 2 C1 0.6050 -0.4070 0.4870 C.ar 1 UNK 0.1340 3 C2 1.9110 -0.6510 0.0640 C.ar 1 UNK 0.0731 4 C3 2.7830 0.4150 -0.1580 C.ar 1 UNK 0.1417 5 C4 2.3480 1.7250 0.0430 C.ar 1 UNK 0.0365 6 C5 1.0420 1.9690 0.4650 C.ar 1 UNK -0.0022 7 O 4.0620 0.1900 -0.5690 O.3 1 UNK -0.4713 8 C6 4.8880 1.3350 -0.7730 C.3 1 UNK 0.2525 9 O1 -0.2440 -1.4520 0.7060 O.3 1 UNK -0.4719 10 C7 -0.2630 -2.0050 2.0190 C.3 1 UNK 0.2524 11 H -0.8470 1.1080 1.0150 H 1 UNK 0.0661 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 7 1 8 4 5 ar 9 5 6 ar 10 7 8 1 11 9 10 1 @MOLECULE FDBF00296_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.4130 2.8720 1.8390 O.3 1 UNK -0.4719 2 C 14.8950 3.6260 2.9570 C.3 1 UNK 0.2524 3 O1 18.1450 4.1070 -1.0010 O.3 1 UNK -0.4719 4 C1 19.2390 3.6000 -1.7760 C.3 1 UNK 0.2524 5 C2 16.5340 0.8250 -0.3810 C.ar 1 UNK 0.0062 6 C3 17.3920 1.8000 -0.8940 C.ar 1 UNK 0.0365 7 C4 17.2770 3.1350 -0.4950 C.ar 1 UNK 0.1338 8 C5 16.2780 3.5010 0.4140 C.ar 1 UNK 0.0231 9 C6 15.4170 2.5280 0.9350 C.ar 1 UNK 0.1338 10 C7 15.5550 1.1940 0.5430 C.ar 1 UNK 0.0365 11 H 16.1600 4.5520 0.7160 H 1 UNK 0.0691 @BOND 1 1 9 1 2 1 2 1 3 3 4 1 4 3 7 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 11 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00297_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.6150 -0.7850 1.3550 O.3 1 UNK -0.4690 2 C -9.1910 0.3610 1.9780 C.3 1 UNK 0.2526 3 C1 -5.0120 -0.2420 -0.6370 C.ar 1 UNK 0.0027 4 C2 -5.0160 -0.5850 0.7150 C.ar 1 UNK -0.0052 5 C3 -6.2270 -0.7670 1.3840 C.ar 1 UNK -0.0079 6 C4 -7.4320 -0.6060 0.7020 C.ar 1 UNK 0.1646 7 C5 -7.4280 -0.2630 -0.6500 C.ar 1 UNK 0.1718 8 C6 -6.2170 -0.0810 -1.3200 C.ar 1 UNK 0.0400 9 O1 -8.5980 -0.1020 -1.3290 O.3 1 UNK -0.4684 10 C7 -9.1430 -1.2570 -1.9640 C.3 1 UNK 0.2526 11 H -6.2190 -1.0370 2.4510 H 1 UNK 0.0662 @BOND 1 1 6 1 2 1 2 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 11 1 8 6 7 ar 9 7 9 1 10 7 8 ar 11 9 10 1 @MOLECULE FDBF00297_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8160 -0.0370 -0.2800 O.3 1 UNK -0.4769 2 C -4.6540 1.0870 0.5810 C.3 1 UNK 0.1807 3 C1 -4.4220 -1.2520 0.2140 C.ar 1 UNK 0.1717 4 C2 -3.4270 -1.9890 -0.4270 C.ar 1 UNK 0.1724 5 C3 -3.0350 -3.2250 0.0860 C.ar 1 UNK 0.0400 6 C4 -3.6390 -3.7250 1.2400 C.ar 1 UNK 0.0033 7 C5 -4.6340 -2.9880 1.8810 C.ar 1 UNK 0.0033 8 C6 -5.0260 -1.7510 1.3680 C.ar 1 UNK 0.0400 9 O1 -2.8290 -1.5110 -1.5540 O.3 1 UNK -0.4684 10 C7 -1.8200 -2.3260 -2.1480 C.3 1 UNK 0.2526 11 H -4.4650 1.9800 -0.0330 H 1 UNK 0.0811 @BOND 1 1 3 1 2 1 2 1 3 2 11 1 4 3 4 ar 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF00297_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3280 4.1130 -0.1970 O.3 1 UNK -0.4684 2 C -0.1700 4.4380 0.5680 C.3 1 UNK 0.2526 3 C1 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0418 4 C2 -3.4830 1.1760 -0.5950 C.ar 1 UNK 0.0317 5 C3 -2.9700 2.4620 -0.7590 C.ar 1 UNK 0.1718 6 C4 -1.8380 2.8590 -0.0460 C.ar 1 UNK 0.1723 7 C5 -1.2200 1.9680 0.8320 C.ar 1 UNK 0.0394 8 C6 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0050 9 O1 -3.5830 3.3230 -1.6190 O.3 1 UNK -0.4684 10 C7 -4.7340 2.8400 -2.3080 C.3 1 UNK 0.2526 11 H -3.2680 -0.7300 0.4130 H 1 UNK 0.0631 @BOND 1 1 6 1 2 1 2 1 3 3 4 ar 4 3 11 1 5 3 8 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF00298_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.6150 -0.7850 1.3550 O.3 1 UNK -0.4654 2 C -9.1910 0.3610 1.9780 C.3 1 UNK 0.2528 3 C1 -5.0120 -0.2420 -0.6370 C.ar 1 UNK -0.0388 4 C2 -5.0160 -0.5850 0.7150 C.ar 1 UNK 0.0319 5 C3 -6.2270 -0.7670 1.3840 C.ar 1 UNK 0.1748 6 C4 -7.4320 -0.6060 0.7020 C.ar 1 UNK 0.2060 7 C5 -7.4280 -0.2630 -0.6500 C.ar 1 UNK 0.1748 8 C6 -6.2170 -0.0810 -1.3200 C.ar 1 UNK 0.0319 9 O1 -8.5980 -0.1020 -1.3290 O.3 1 UNK -0.4683 10 C7 -9.1430 -1.2570 -1.9640 C.3 1 UNK 0.2526 11 O2 -6.2180 -1.1010 2.7050 O.3 1 UNK -0.4683 12 C8 -4.9430 -1.2470 3.3280 C.3 1 UNK 0.2526 13 H -4.0570 -0.0970 -1.1650 H 1 UNK 0.0632 @BOND 1 1 6 1 2 1 2 1 3 3 8 ar 4 3 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 11 1 9 6 7 ar 10 7 9 1 11 7 8 ar 12 9 10 1 13 11 12 1 @MOLECULE FDBF00298_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1810 0.9000 0.6830 C.ar 1 UNK -0.0077 2 C1 0.6050 -0.4070 0.4870 C.ar 1 UNK 0.1676 3 C2 1.9110 -0.6510 0.0640 C.ar 1 UNK 0.2054 4 C3 2.7830 0.4150 -0.1580 C.ar 1 UNK 0.1754 5 C4 2.3480 1.7250 0.0430 C.ar 1 UNK 0.0396 6 C5 1.0420 1.9690 0.4650 C.ar 1 UNK -0.0020 7 O 4.0620 0.1900 -0.5690 O.3 1 UNK -0.4683 8 C6 4.8880 1.3350 -0.7730 C.3 1 UNK 0.2526 9 O1 -0.2440 -1.4520 0.7060 O.3 1 UNK -0.4689 10 C7 -0.2630 -2.0050 2.0190 C.3 1 UNK 0.2526 11 O2 2.3390 -1.9320 -0.1300 O.3 1 UNK -0.4654 12 C8 1.6410 -2.7060 -1.1020 C.3 1 UNK 0.2528 13 H -0.8470 1.1080 1.0150 H 1 UNK 0.0662 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 3 11 1 8 4 7 1 9 4 5 ar 10 5 6 ar 11 7 8 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF00302_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.5840 2.1400 1.4280 Cl 1 UNK -0.0826 2 C 2.8020 0.6320 0.6180 C.ar 1 UNK 0.0534 3 C1 2.0310 0.2760 -0.4810 C.ar 1 UNK -0.0159 4 C2 2.2220 -0.9430 -1.1190 C.ar 1 UNK -0.0037 5 C3 3.2000 -1.8210 -0.6500 C.ar 1 UNK -0.0003 6 C4 3.9780 -1.4720 0.4540 C.ar 1 UNK 0.0008 7 C5 3.7790 -0.2460 1.0880 C.ar 1 UNK 0.0111 8 C6 0.9660 1.1950 -1.0190 C.3 1 UNK 0.0010 9 H -0.0100 1.0120 -0.5450 H 1 UNK 0.0362 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF00302_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6460 -0.1890 2.7630 Cl 1 UNK -0.0826 2 C 1.2610 -1.1960 1.5030 C.ar 1 UNK 0.0534 3 C1 0.9180 -1.1180 0.2110 C.ar 1 UNK -0.0159 4 C2 1.3570 -1.8700 -0.8150 C.ar 1 UNK -0.0037 5 C3 2.2890 -2.8560 -0.4900 C.ar 1 UNK -0.0003 6 C4 2.7070 -3.0110 0.8320 C.ar 1 UNK 0.0008 7 C5 2.1920 -2.1820 1.8280 C.ar 1 UNK 0.0111 8 C6 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0010 9 H -0.3580 -0.0630 -1.2870 H 1 UNK 0.0362 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF00302_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6460 -0.1890 2.7630 Cl 1 UNK -0.0826 2 C 1.2610 -1.1960 1.5030 C.ar 1 UNK 0.0534 3 C1 0.9180 -1.1180 0.2110 C.ar 1 UNK -0.0159 4 C2 1.3570 -1.8700 -0.8150 C.ar 1 UNK -0.0037 5 C3 2.2890 -2.8560 -0.4900 C.ar 1 UNK -0.0003 6 C4 2.7070 -3.0110 0.8320 C.ar 1 UNK 0.0008 7 C5 2.1920 -2.1820 1.8280 C.ar 1 UNK 0.0111 8 C6 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0010 9 H -1.1460 -0.0540 0.2630 H 1 UNK 0.0362 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF00302_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6460 -0.1890 2.7630 Cl 1 UNK -0.0826 2 C 1.2610 -1.1960 1.5030 C.ar 1 UNK 0.0534 3 C1 0.9180 -1.1180 0.2110 C.ar 1 UNK -0.0159 4 C2 1.3570 -1.8700 -0.8150 C.ar 1 UNK -0.0037 5 C3 2.2890 -2.8560 -0.4900 C.ar 1 UNK -0.0003 6 C4 2.7070 -3.0110 0.8320 C.ar 1 UNK 0.0008 7 C5 2.1920 -2.1820 1.8280 C.ar 1 UNK 0.0111 8 C6 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0010 9 H 0.4470 0.9000 0.0010 H 1 UNK 0.0362 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF00302_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.7730 -19.0890 1.7450 C.3 1 UNK 0.0319 2 C1 9.1410 -19.8850 0.9040 C.ar 1 UNK -0.0453 3 C2 8.8830 -20.9720 1.7440 C.ar 1 UNK -0.0075 4 C3 9.8900 -21.4620 2.5790 C.ar 1 UNK 0.0105 5 C4 11.1530 -20.8640 2.5800 C.ar 1 UNK 0.0537 6 C5 11.4060 -19.7670 1.7510 C.ar 1 UNK -0.0119 7 C6 10.3990 -19.2790 0.9140 C.ar 1 UNK -0.0118 8 Cl 12.4100 -21.4960 3.6230 Cl 1 UNK -0.0826 9 H 8.3620 -19.5010 0.2290 H 1 UNK 0.0630 @BOND 1 1 6 1 2 2 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 9 6 7 ar @MOLECULE FDBF00304_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8950 -0.6930 -0.0140 C.ar 1 UNK 0.0037 2 C1 11.1010 -0.3460 0.6040 C.ar 1 UNK -0.0022 3 C2 12.3190 -0.6400 -0.0130 C.ar 1 UNK -0.0003 4 C3 12.3370 -1.2840 -1.2520 C.ar 1 UNK -0.0000 5 C4 11.1360 -1.6340 -1.8730 C.ar 1 UNK -0.0003 6 C5 9.9190 -1.3390 -1.2540 C.ar 1 UNK -0.0022 7 O 8.7870 0.0740 2.0030 O.3 1 UNK -0.2229 8 C6 8.5590 -0.3700 0.6600 C.3 1 UNK 0.1530 9 H 8.0240 0.4270 0.1210 H 1 UNK 0.0710 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 @MOLECULE FDBF00304_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.6750 -1.6190 0.6730 C.ar 1 UNK 0.0037 2 C1 7.5080 -2.3580 1.8480 C.ar 1 UNK -0.0022 3 C2 6.6990 -3.4960 1.8560 C.ar 1 UNK -0.0003 4 C3 6.0600 -3.9080 0.6830 C.ar 1 UNK -0.0000 5 C4 6.2240 -3.1740 -0.4940 C.ar 1 UNK -0.0003 6 C5 7.0230 -2.0280 -0.4950 C.ar 1 UNK -0.0022 7 O 8.7870 0.0740 2.0030 O.3 1 UNK -0.2229 8 C6 8.5590 -0.3700 0.6600 C.3 1 UNK 0.1530 9 H 8.0240 0.4270 0.1210 H 1 UNK 0.0710 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 @MOLECULE FDBF00304_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0028 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK -0.0466 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0086 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0006 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0003 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0023 7 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.2152 8 C6 0.4700 0.0280 0.6900 C.3 1 UNK 0.2080 9 H -0.8600 -2.3220 0.2140 H 1 UNK 0.0628 @BOND 1 1 2 ar 2 1 6 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 @MOLECULE FDBF00304_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0100 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK -0.0018 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0009 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0083 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0453 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0101 7 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.2152 8 C6 0.4700 0.0280 0.6900 C.3 1 UNK 0.2086 9 H -3.7310 1.7120 -0.4080 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 7 8 1 @MOLECULE FDBF00304_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.4650 -7.1030 0.4870 C.ar 1 UNK 0.0070 2 C1 8.9980 -6.8720 1.7580 C.ar 1 UNK -0.0019 3 C2 10.3320 -6.4810 1.8950 C.ar 1 UNK -0.0002 4 C3 11.1330 -6.3220 0.7610 C.ar 1 UNK -0.0000 5 C4 10.6010 -6.5550 -0.5100 C.ar 1 UNK -0.0002 6 C5 9.2670 -6.9460 -0.6470 C.ar 1 UNK -0.0019 7 O 6.2940 -6.7070 -0.5980 O.3 1 UNK -0.3772 8 C6 7.0050 -7.5220 0.3450 C.3 1 UNK 0.1636 9 H 6.1570 -5.6780 -0.2360 H 1 UNK 0.2109 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 8 1 @MOLECULE FDBF00304_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0280 -0.7310 1.3540 C.ar 1 UNK 0.0105 2 C1 -2.9550 0.2920 1.5560 C.ar 1 UNK -0.0024 3 C2 -4.2630 0.1490 1.0950 C.ar 1 UNK -0.0086 4 C3 -4.6460 -1.0170 0.4320 C.ar 1 UNK -0.0451 5 C4 -3.7190 -2.0400 0.2300 C.ar 1 UNK -0.0086 6 C5 -2.4110 -1.8970 0.6910 C.ar 1 UNK -0.0024 7 O -0.6540 -0.4980 3.2810 O.3 1 UNK -0.2152 8 C6 -0.6110 -0.5770 1.8550 C.3 1 UNK 0.2086 9 H -5.6780 -1.1300 0.0680 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 7 8 1 @MOLECULE FDBF00304_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7990 1.2600 0.2110 C.ar 1 UNK 0.0070 2 C1 -1.6590 1.8450 1.1220 C.ar 1 UNK -0.0019 3 C2 -2.2400 3.0750 0.8160 C.ar 1 UNK -0.0002 4 C3 -1.9510 3.7000 -0.3970 C.ar 1 UNK -0.0000 5 C4 -1.0810 3.0950 -1.3040 C.ar 1 UNK -0.0002 6 C5 -0.5000 1.8640 -0.9970 C.ar 1 UNK -0.0019 7 C6 -0.1680 -0.0760 0.5440 C.3 1 UNK 0.1636 8 O 1.1060 -0.1830 -0.0780 O.3 1 UNK -0.3772 9 H 1.7880 0.6110 0.2600 H 1 UNK 0.2109 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 @MOLECULE FDBF00304_H_8 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.2229 2 C -0.8150 -0.8220 0.0290 C.3 1 UNK 0.1530 3 C1 -2.2630 -0.9540 0.3890 C.ar 1 UNK 0.0038 4 C2 -3.2820 -0.4180 -0.4160 C.ar 1 UNK -0.0019 5 C3 -4.6310 -0.5770 -0.0200 C.ar 1 UNK -0.0002 6 C4 -4.9220 -1.2670 1.1680 C.ar 1 UNK -0.0000 7 C5 -3.8970 -1.7930 1.9540 C.ar 1 UNK -0.0003 8 C6 -2.5700 -1.6360 1.5660 C.ar 1 UNK -0.0022 9 C7 -5.6510 -0.0410 -0.8250 C.ar 1 UNK -0.0000 10 C8 -5.3440 0.6420 -2.0020 C.ar 1 UNK -0.0000 11 C9 -4.0160 0.7980 -2.3910 C.ar 1 UNK -0.0000 12 C10 -2.9910 0.2730 -1.6040 C.ar 1 UNK -0.0002 13 H -0.3780 0.1070 0.4240 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 3 1 3 2 13 1 4 3 4 ar 5 3 8 ar 6 4 12 ar 7 4 5 ar 8 5 9 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00304_H_9 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.2229 2 C -0.8150 -0.8220 0.0290 C.3 1 UNK 0.1530 3 C1 -2.2630 -0.9540 0.3890 C.ar 1 UNK 0.0038 4 C2 -3.2820 -0.4180 -0.4160 C.ar 1 UNK -0.0019 5 C3 -4.6310 -0.5770 -0.0200 C.ar 1 UNK -0.0002 6 C4 -4.9220 -1.2670 1.1680 C.ar 1 UNK -0.0000 7 C5 -3.8970 -1.7930 1.9540 C.ar 1 UNK -0.0003 8 C6 -2.5700 -1.6360 1.5660 C.ar 1 UNK -0.0022 9 C7 -5.6510 -0.0410 -0.8250 C.ar 1 UNK -0.0000 10 C8 -5.3440 0.6420 -2.0020 C.ar 1 UNK -0.0000 11 C9 -4.0160 0.7980 -2.3910 C.ar 1 UNK -0.0000 12 C10 -2.9910 0.2730 -1.6040 C.ar 1 UNK -0.0002 13 H -0.2330 -1.6760 0.4050 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 3 1 3 2 13 1 4 3 4 ar 5 3 8 ar 6 4 12 ar 7 4 5 ar 8 5 9 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00307_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3680 1.2680 0.0900 C.ar 1 UNK -0.0451 2 C1 -1.8800 0.0490 -0.3560 C.ar 1 UNK -0.0083 3 C2 -3.2530 -0.2290 -0.2640 C.ar 1 UNK -0.0006 4 C3 -4.1200 0.7440 0.2880 C.ar 1 UNK 0.0002 5 C4 -3.5880 1.9650 0.7320 C.ar 1 UNK -0.0006 6 C5 -2.2210 2.2240 0.6330 C.ar 1 UNK -0.0083 7 C6 -5.4940 0.4660 0.3810 C.ar 1 UNK 0.0066 8 C7 -6.0050 -0.7530 -0.0650 C.ar 1 UNK 0.0798 9 C8 -5.1530 -1.7090 -0.6080 C.ar 1 UNK 0.0066 10 C9 -3.7850 -1.4500 -0.7070 C.ar 1 UNK 0.0002 11 H -0.2900 1.4740 0.0110 H 1 UNK 0.0630 12 O -7.7610 -2.2550 -0.4420 O.co2 1 UNK -0.2406 13 C10 -7.4300 -1.0250 0.0380 C.2 1 UNK 0.3878 14 O1 -8.2750 -0.2520 0.5010 O.co2 1 UNK -0.2406 @BOND 1 1 2 ar 2 1 11 1 3 1 6 ar 4 2 3 ar 5 3 10 ar 6 3 4 ar 7 4 7 ar 8 4 5 ar 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 8 13 1 13 9 10 ar 14 12 13 ar 15 13 14 ar @MOLECULE FDBF00310_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0440 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1371 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK 0.0360 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0052 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0451 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0071 7 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.2151 8 C6 0.4700 0.0280 0.6900 C.3 1 UNK 0.2116 9 O1 -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4717 10 C7 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.2525 11 H -3.7310 1.7120 -0.4080 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 11 1 9 5 6 ar 10 7 8 1 11 9 10 1 @MOLECULE FDBF00310_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0377 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1368 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK 0.0366 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK 0.0031 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0001 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK 0.0009 7 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.2228 8 C6 0.4700 0.0280 0.6900 C.3 1 UNK 0.1559 9 O1 -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4717 10 C7 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.2525 11 H 1.0210 0.6580 -0.0240 H 1 UNK 0.0711 @BOND 1 1 2 ar 2 1 6 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF00311_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0058 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK -0.0464 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0054 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK 0.0363 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK 0.1385 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK 0.0346 7 O -3.8820 1.9220 -0.4410 O.3 1 UNK -0.4714 8 C6 -3.3030 3.1930 -0.2230 C.3 1 UNK 0.2525 9 O1 0.5000 0.6270 1.9850 O.3 1 UNK -0.2152 10 C7 0.4700 0.0280 0.6900 C.3 1 UNK 0.2081 11 H -0.8600 -2.3220 0.2140 H 1 UNK 0.0628 @BOND 1 1 2 ar 2 1 6 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar 10 7 8 1 11 9 10 1 @MOLECULE FDBF00311_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0068 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK -0.0020 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK 0.0029 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK 0.0369 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK 0.1385 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK 0.0348 7 O -3.8820 1.9220 -0.4410 O.3 1 UNK -0.4714 8 C6 -3.3030 3.1930 -0.2230 C.3 1 UNK 0.2525 9 O1 0.5000 0.6270 1.9850 O.3 1 UNK -0.2229 10 C7 0.4700 0.0280 0.6900 C.3 1 UNK 0.1531 11 H 1.0210 0.6580 -0.0240 H 1 UNK 0.0710 @BOND 1 1 2 ar 2 1 6 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 7 1 8 5 6 ar 9 7 8 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF00312_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0030 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK -0.0465 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0055 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK 0.0363 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK 0.1385 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK 0.0345 7 C6 1.2350 0.9040 -0.3020 C.3 1 UNK 0.0404 8 O -3.8820 1.9220 -0.4410 O.3 1 UNK -0.4714 9 C7 -3.3030 3.1930 -0.2230 C.3 1 UNK 0.2525 10 O1 0.5000 0.6270 1.9850 O.3 1 UNK -0.2183 11 C8 0.4700 0.0280 0.6900 C.3 1 UNK 0.1739 12 H -0.8600 -2.3220 0.2140 H 1 UNK 0.0628 @BOND 1 1 2 ar 2 1 6 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 4 5 ar 8 5 8 1 9 5 6 ar 10 7 11 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF00312_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0104 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK -0.0016 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK 0.0029 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK 0.0369 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK 0.1385 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK 0.0351 7 C6 1.2350 0.9040 -0.3020 C.3 1 UNK 0.0113 8 O -3.8820 1.9220 -0.4410 O.3 1 UNK -0.4714 9 C7 -3.3030 3.1930 -0.2230 C.3 1 UNK 0.2525 10 O1 0.5000 0.6270 1.9850 O.3 1 UNK -0.2186 11 C8 0.4700 0.0280 0.6900 C.3 1 UNK 0.1701 12 H 2.2810 1.0440 0.0100 H 1 UNK 0.0342 @BOND 1 1 2 ar 2 1 6 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 7 12 1 10 7 11 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF00314_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0407 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1369 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK 0.0398 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK 0.0400 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK 0.1387 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK 0.0378 7 O -3.8820 1.9220 -0.4410 O.3 1 UNK -0.4714 8 C6 -3.3030 3.1930 -0.2230 C.3 1 UNK 0.2525 9 O1 0.5000 0.6270 1.9850 O.3 1 UNK -0.2228 10 C7 0.4700 0.0280 0.6900 C.3 1 UNK 0.1560 11 O2 -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4717 12 C8 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.2525 13 H 1.0210 0.6580 -0.0240 H 1 UNK 0.0711 @BOND 1 1 2 ar 2 1 6 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar 10 7 8 1 11 9 10 1 12 10 13 1 13 11 12 1 @MOLECULE FDBF00315_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0411 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1370 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK 0.0360 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0052 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0451 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0072 7 C6 1.2350 0.9040 -0.3020 C.3 1 UNK 0.0406 8 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.2182 9 C7 0.4700 0.0280 0.6900 C.3 1 UNK 0.1772 10 O1 -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4717 11 C8 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.2525 12 H -3.7310 1.7120 -0.4080 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 5 6 ar 10 7 9 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF00315_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0414 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1370 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK 0.0367 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK 0.0031 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0000 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK 0.0012 7 C6 1.2350 0.9040 -0.3020 C.3 1 UNK 0.0114 8 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.2185 9 C7 0.4700 0.0280 0.6900 C.3 1 UNK 0.1729 10 O1 -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4717 11 C8 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.2525 12 H 2.2810 1.0440 0.0100 H 1 UNK 0.0342 @BOND 1 1 2 ar 2 1 6 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 12 1 10 7 9 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF00316_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0444 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1372 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK 0.0398 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK 0.0400 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK 0.1387 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK 0.0381 7 C6 1.2350 0.9040 -0.3020 C.3 1 UNK 0.0114 8 O -3.8820 1.9220 -0.4410 O.3 1 UNK -0.4714 9 C7 -3.3030 3.1930 -0.2230 C.3 1 UNK 0.2525 10 O1 0.5000 0.6270 1.9850 O.3 1 UNK -0.2185 11 C8 0.4700 0.0280 0.6900 C.3 1 UNK 0.1730 12 O2 -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4717 13 C9 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.2525 14 H 2.2810 1.0440 0.0100 H 1 UNK 0.0342 @BOND 1 1 2 ar 2 1 6 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 4 5 ar 8 5 8 1 9 5 6 ar 10 7 14 1 11 7 11 1 12 8 9 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF00317_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0070 -1.0820 1.3270 S.3 1 UNK -0.0426 2 O 1.9440 -0.2150 1.7990 O.3 1 UNK -0.0819 3 O1 3.4090 -2.2200 2.1310 O.3 1 UNK -0.0819 4 H 2.7740 -1.4370 0.3130 H 1 UNK 0.2064 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 @MOLECULE FDBF00317_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.1224 2 S 8.2240 4.0900 0.9880 S.3 1 UNK -0.0227 3 O 7.3740 5.1890 1.4040 O.3 1 UNK -0.0785 4 O1 9.2810 3.6430 1.8730 O.3 1 UNK -0.0785 5 H 7.7470 1.8550 0.1710 H 1 UNK 0.0573 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 4 1 @MOLECULE FDBF00320_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 8.2240 4.0900 0.9880 S.O2 1 UNK -0.0338 2 O 7.3740 5.1890 1.4040 O.2 1 UNK -0.1765 3 O1 9.2810 3.6430 1.8730 O.2 1 UNK -0.1765 4 C 8.9550 4.5190 -0.6060 C.3 1 UNK 0.1072 5 C1 9.8940 3.4020 -1.1010 C.3 1 UNK 0.0233 6 C2 9.7730 5.8140 -0.4470 C.3 1 UNK 0.0233 7 C3 7.8400 4.7480 -1.6430 C.3 1 UNK 0.0233 8 H 7.5760 3.2350 0.7440 H 1 UNK 0.2098 @BOND 1 1 4 1 2 1 8 1 3 1 2 2 4 1 3 2 5 4 7 1 6 4 5 1 7 4 6 1 @MOLECULE FDBF00320_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.1253 2 S 8.2240 4.0900 0.9880 S.O2 1 UNK -0.0172 3 O 7.3740 5.1890 1.4040 O.2 1 UNK -0.1734 4 O1 9.2810 3.6430 1.8730 O.2 1 UNK -0.1734 5 C1 8.9550 4.5190 -0.6060 C.3 1 UNK 0.1104 6 C2 9.8940 3.4020 -1.1010 C.3 1 UNK 0.0236 7 C3 9.7730 5.8140 -0.4470 C.3 1 UNK 0.0236 8 C4 7.8400 4.7480 -1.6430 C.3 1 UNK 0.0236 9 H 7.7470 1.8550 0.1710 H 1 UNK 0.0576 @BOND 1 1 9 1 2 1 2 1 3 2 5 1 4 2 3 2 5 2 4 2 6 5 8 1 7 5 6 1 8 5 7 1 @MOLECULE FDBF00320_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.1468 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0250 3 S 8.2240 4.0900 0.9880 S.O2 1 UNK -0.0307 4 O 7.3740 5.1890 1.4040 O.2 1 UNK -0.1764 5 O1 9.2810 3.6430 1.8730 O.2 1 UNK -0.1764 6 C2 8.7870 0.8180 1.1090 C.3 1 UNK 0.0018 7 H 8.6690 4.3510 0.0170 H 1 UNK 0.2099 @BOND 1 1 2 1 2 1 3 1 3 2 6 1 4 3 7 1 5 3 4 2 6 3 5 2 @MOLECULE FDBF00320_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 S 13.0100 -7.0440 0.9440 S.O2 1 UNK -0.0323 2 O 13.0910 -8.4010 0.4400 O.2 1 UNK -0.1765 3 O1 13.7770 -6.6780 2.1190 O.2 1 UNK -0.1765 4 C 11.2780 -6.6580 1.2690 C.3 1 UNK 0.1255 5 C1 10.3810 -7.0550 0.0810 C.3 1 UNK 0.0250 6 C2 11.1110 -5.1600 1.5870 C.3 1 UNK 0.0250 7 H 13.2730 -6.3550 0.1290 H 1 UNK 0.2098 @BOND 1 1 7 1 2 1 2 2 3 1 4 1 4 1 3 2 5 4 5 1 6 4 6 1 @MOLECULE FDBF00321_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0430 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK -0.0200 3 N 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.2268 4 C2 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0795 5 C3 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.1153 6 N1 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2212 7 C4 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.1986 8 H 5.8910 -0.2460 -0.0840 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 4 1 3 2 8 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00321_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0430 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK -0.0200 3 N 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.2268 4 C2 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0795 5 C3 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.1153 6 N1 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2212 7 C4 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.1986 8 H 4.1830 -0.8030 -0.2760 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 4 1 3 2 8 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00321_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5810 1.0220 -0.4690 N.ar 1 UNK -0.2271 2 C 1.8710 -0.0630 -0.1670 C.ar 1 UNK 0.0755 3 C1 2.3290 -0.5880 0.9680 C.ar 1 UNK 0.1150 4 N1 3.3730 0.1770 1.4260 N.ar 1 UNK -0.2212 5 C2 3.4990 1.1380 0.5370 C.ar 1 UNK 0.1986 6 C3 0.7250 -0.5220 -1.0830 C.3 1 UNK 0.0197 7 C4 1.1110 -1.8510 -1.7800 C.3 1 UNK 0.0018 8 H -0.2560 -0.5080 -0.5850 H 1 UNK 0.0377 @BOND 1 1 2 ar 2 1 5 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 8 6 8 1 @MOLECULE FDBF00322_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.1434 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK -0.0013 3 S 8.2240 4.0900 0.9880 S.3 1 UNK -0.0187 4 O 7.3740 5.1890 1.4040 O.3 1 UNK -0.0782 5 O1 9.2810 3.6430 1.8730 O.3 1 UNK -0.0782 6 H 7.3250 0.7950 -0.4970 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 3 1 3 2 6 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF00323_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2250 2 C 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1609 3 O1 -1.0220 0.5270 -1.6210 O.3 1 UNK -0.2208 4 C1 -0.3390 0.8340 -0.4030 C.3 1 UNK 0.1780 5 C2 -0.6050 2.3000 -0.0160 C.3 1 UNK 0.0327 6 C3 -0.3820 2.4790 1.4960 C.3 1 UNK 0.0027 7 C4 -1.8130 2.3620 0.9360 C.3 1 UNK 0.0027 8 H 1.3850 -0.4610 -0.7500 H 1 UNK 0.0688 @BOND 1 1 2 1 2 2 8 1 3 2 4 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF00325_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.1436 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0010 3 S 8.2240 4.0900 0.9880 S.3 1 UNK -0.0187 4 O 7.3740 5.1890 1.4040 O.3 1 UNK -0.0782 5 O1 9.2810 3.6430 1.8730 O.3 1 UNK -0.0782 6 C2 8.7870 0.8180 1.1090 C.3 1 UNK -0.0028 7 H 7.3250 0.7950 -0.4970 H 1 UNK 0.0333 @BOND 1 1 2 1 2 1 3 1 3 2 7 1 4 2 6 1 5 3 4 1 6 3 5 1 @MOLECULE FDBF00325_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.1475 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0205 3 S 8.2240 4.0900 0.9880 S.3 1 UNK -0.0184 4 O 7.3740 5.1890 1.4040 O.3 1 UNK -0.0782 5 O1 9.2810 3.6430 1.8730 O.3 1 UNK -0.0782 6 C2 8.7870 0.8180 1.1090 C.3 1 UNK -0.0246 7 H 9.8330 0.7410 0.7760 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 3 1 3 2 6 1 4 3 4 1 5 3 5 1 6 6 7 1 @MOLECULE FDBF00326_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.1462 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK -0.0010 3 S 8.2240 4.0900 0.9880 S.O2 1 UNK -0.0135 4 O 7.3740 5.1890 1.4040 O.2 1 UNK -0.1731 5 O1 9.2810 3.6430 1.8730 O.2 1 UNK -0.1731 6 C2 8.9550 4.5190 -0.6060 C.3 1 UNK 0.1107 7 C3 9.8940 3.4020 -1.1010 C.3 1 UNK 0.0236 8 C4 9.7730 5.8140 -0.4470 C.3 1 UNK 0.0236 9 C5 7.8400 4.7480 -1.6430 C.3 1 UNK 0.0236 10 H 7.3250 0.7950 -0.4970 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 3 1 3 2 10 1 4 3 6 1 5 3 4 2 6 3 5 2 7 6 9 1 8 6 7 1 9 6 8 1 @MOLECULE FDBF00327_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2208 2 C 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1779 3 O1 -1.0220 0.5270 -1.6210 O.3 1 UNK -0.2204 4 C1 -0.3390 0.8340 -0.4030 C.3 1 UNK 0.1817 5 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0093 6 C3 -0.6050 2.3000 -0.0160 C.3 1 UNK 0.0330 7 C4 -0.3820 2.4790 1.4960 C.3 1 UNK 0.0027 8 C5 -1.8130 2.3620 0.9360 C.3 1 UNK 0.0027 9 H 2.5380 -1.0510 -1.0260 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 4 1 5 4 6 1 6 5 9 1 7 6 8 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF00328_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2203 2 C 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1845 3 C1 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0237 4 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0311 5 O1 -1.0220 0.5270 -1.6210 O.3 1 UNK -0.2176 6 C3 -0.3390 0.8340 -0.4030 C.3 1 UNK 0.2147 7 H 1.0750 -2.8120 0.1360 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 4 1 3 2 6 1 4 3 4 1 5 3 7 1 6 5 6 1 @MOLECULE FDBF00328_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2207 2 C 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1808 3 C1 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0019 4 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0108 5 O1 -1.0220 0.5270 -1.6210 O.3 1 UNK -0.2176 6 C3 -0.3390 0.8340 -0.4030 C.3 1 UNK 0.2144 7 H 2.5380 -1.0510 -1.0260 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 4 1 3 2 6 1 4 3 4 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF00328_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2208 2 C 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1781 3 C1 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0028 4 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0352 5 O1 -1.0220 0.5270 -1.6210 O.3 1 UNK -0.2250 6 C3 -0.3390 0.8340 -0.4030 C.3 1 UNK 0.1609 7 H -0.5290 1.8810 -0.1270 H 1 UNK 0.0688 @BOND 1 1 2 1 2 2 4 1 3 2 6 1 4 3 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF00330_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1770 -1.9470 -1.5360 O.3 1 UNK -0.2258 2 C 0.2770 -1.1430 -0.4380 C.3 1 UNK 0.1523 3 C1 -0.9540 -0.5760 0.2830 C.3 1 UNK 0.1435 4 O1 -2.6380 1.6000 1.2080 O.2 1 UNK -0.2733 5 C2 -2.4940 1.3600 0.0120 C.2 1 UNK 0.2419 6 N -1.7140 0.3460 -0.5230 N.am 1 UNK -0.2031 7 C3 -3.1600 2.1920 -1.0510 C.3 1 UNK 0.0964 8 H 0.9730 -0.3900 -0.8370 H 1 UNK 0.0680 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 6 1 5 4 5 2 6 5 7 1 7 5 6 am @MOLECULE FDBF00330_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1770 -1.9470 -1.5360 O.3 1 UNK -0.2189 2 C 0.2770 -1.1430 -0.4380 C.3 1 UNK 0.1993 3 C1 -0.9540 -0.5760 0.2830 C.3 1 UNK 0.1066 4 O1 -2.6380 1.6000 1.2080 O.2 1 UNK -0.2733 5 C2 -2.4940 1.3600 0.0120 C.2 1 UNK 0.2416 6 N -1.7140 0.3460 -0.5230 N.am 1 UNK -0.2088 7 C3 -3.1600 2.1920 -1.0510 C.3 1 UNK 0.0964 8 H -1.6450 -1.3730 0.5910 H 1 UNK 0.0571 @BOND 1 1 2 1 2 2 3 1 3 3 6 1 4 3 8 1 5 4 5 2 6 5 7 1 7 5 6 am @MOLECULE FDBF00330_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2737 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2372 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2029 4 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2184 5 C1 1.1760 0.6040 -0.5700 C.3 1 UNK 0.2054 6 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0609 7 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1506 8 H 5.8910 -0.2460 -0.0840 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 7 1 5 4 5 1 6 5 7 1 7 6 8 1 @MOLECULE FDBF00330_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0964 2 C1 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1435 3 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2258 4 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1523 5 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2733 6 C3 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2419 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2031 8 H 6.0270 -1.2910 -0.1800 H 1 UNK 0.0680 @BOND 1 1 6 1 2 2 4 1 3 2 7 1 4 3 4 1 5 4 8 1 6 5 6 2 7 6 7 am @MOLECULE FDBF00330_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4460 -3.2960 -0.7730 C.3 1 UNK 0.1251 2 O -0.0800 -4.3740 1.8220 O.2 1 UNK -0.2751 3 C1 -0.1570 -3.1520 1.6680 C.2 1 UNK 0.2230 4 N 0.0810 -2.4810 0.4230 N.am 1 UNK -0.3019 5 C2 -0.4880 -2.3070 2.8760 C.3 1 UNK 0.0946 6 O1 2.4640 -4.1570 0.2370 O.3 1 UNK -0.2185 7 C3 1.9540 -3.4920 -0.9190 C.3 1 UNK 0.2032 8 H -0.0610 -1.3980 0.2910 H 1 UNK 0.1495 @BOND 1 1 7 1 2 1 4 1 3 2 3 2 4 3 4 am 5 3 5 1 6 4 8 1 7 6 7 1 @MOLECULE FDBF00330_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0609 2 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2737 3 C1 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2372 4 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2029 5 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2184 6 C2 5.6970 -1.4030 0.8530 C.3 1 UNK 0.2054 7 C3 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1506 8 H 1.9020 -4.2130 -1.5150 H 1 UNK 0.0410 @BOND 1 1 8 1 2 1 3 1 3 2 3 2 4 3 4 am 5 4 7 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF00333_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0648 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0801 3 N 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.2268 4 C2 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0812 5 C3 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.1154 6 N1 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2212 7 C4 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.1986 8 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2633 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.3198 10 N2 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2034 11 H 4.1830 -0.8030 -0.2760 H 1 UNK 0.0548 @BOND 1 1 2 1 2 1 4 1 3 2 11 1 4 2 10 1 5 3 4 ar 6 3 7 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF00333_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0709 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1212 3 N 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.2268 4 C2 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0816 5 C3 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.1154 6 N1 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2212 7 C4 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.1986 8 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2778 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2195 10 N2 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2083 11 H 7.7430 1.2590 -0.1770 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 4 1 3 2 10 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 11 1 11 9 10 am @MOLECULE FDBF00336_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0167 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0823 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2734 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2411 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2026 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2184 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.2054 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1506 9 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 9 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF00336_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0050 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0562 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2737 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2370 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2029 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2184 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.2054 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1506 9 H 5.8910 -0.2460 -0.0840 H 1 UNK 0.0408 @BOND 1 1 2 1 2 2 4 1 3 2 9 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF00336_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0101 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0868 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2733 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2414 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2031 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2258 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1523 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1435 9 H 0.0950 0.7680 -0.4510 H 1 UNK 0.0680 @BOND 1 1 2 1 2 2 4 1 3 3 4 2 4 4 5 am 5 5 8 1 6 6 7 1 7 7 8 1 8 7 9 1 @MOLECULE FDBF00336_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0101 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0868 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2734 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2411 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2088 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2189 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1993 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1066 9 H 1.1270 -1.4960 0.0290 H 1 UNK 0.0571 @BOND 1 1 2 1 2 2 4 1 3 3 4 2 4 4 5 am 5 5 8 1 6 6 7 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF00336_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0868 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0101 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2733 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2414 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2031 6 O1 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2258 7 C3 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1523 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1435 9 H 4.9670 -1.1000 -0.6380 H 1 UNK 0.0680 @BOND 1 1 4 1 2 1 2 1 3 3 4 2 4 4 5 am 5 5 8 1 6 6 7 1 7 7 8 1 8 7 9 1 @MOLECULE FDBF00337_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0234 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0609 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2737 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2371 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2057 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1151 7 C4 1.1090 -3.2400 0.0420 C.3 1 UNK 0.0018 8 C5 0.2800 -4.0560 1.0530 C.3 1 UNK 0.0001 9 C6 0.3800 -5.5570 0.7130 C.3 1 UNK 0.0000 10 C7 1.8540 -6.0080 0.7650 C.3 1 UNK 0.0000 11 C8 2.6920 -5.1830 -0.2320 C.3 1 UNK 0.0000 12 C9 2.5840 -3.6850 0.1130 C.3 1 UNK 0.0001 13 H 5.8910 -0.2460 -0.0840 H 1 UNK 0.0410 @BOND 1 1 6 1 2 1 7 1 3 2 4 1 4 2 13 1 5 3 4 2 6 4 5 am 7 5 6 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF00337_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0234 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0609 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2737 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2371 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2057 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1151 7 C4 1.1090 -3.2400 0.0420 C.3 1 UNK 0.0018 8 C5 0.2800 -4.0560 1.0530 C.3 1 UNK 0.0001 9 C6 0.3800 -5.5570 0.7130 C.3 1 UNK 0.0000 10 C7 1.8540 -6.0080 0.7650 C.3 1 UNK 0.0000 11 C8 2.6920 -5.1830 -0.2320 C.3 1 UNK 0.0000 12 C9 2.5840 -3.6850 0.1130 C.3 1 UNK 0.0001 13 H 5.5190 -2.0160 -0.2560 H 1 UNK 0.0410 @BOND 1 1 6 1 2 1 7 1 3 2 13 1 4 2 4 1 5 3 4 2 6 4 5 am 7 5 6 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF00337_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0174 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0964 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2733 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2415 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2115 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0736 7 C4 1.1090 -3.2400 0.0420 C.3 1 UNK 0.0014 8 C5 0.2800 -4.0560 1.0530 C.3 1 UNK 0.0000 9 C6 0.3800 -5.5570 0.7130 C.3 1 UNK 0.0000 10 C7 1.8540 -6.0080 0.7650 C.3 1 UNK 0.0000 11 C8 2.6920 -5.1830 -0.2320 C.3 1 UNK 0.0000 12 C9 2.5840 -3.6850 0.1130 C.3 1 UNK 0.0000 13 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0544 @BOND 1 1 6 1 2 1 7 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 13 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF00339_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0523 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0622 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2737 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2374 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2038 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1385 7 N1 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.2268 8 C4 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0800 9 C5 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.1153 10 N2 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2212 11 C6 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.1986 12 H 5.8910 -0.2460 -0.0840 H 1 UNK 0.0412 @BOND 1 1 2 1 2 1 8 1 3 2 4 1 4 2 12 1 5 3 4 2 6 4 5 am 7 5 6 1 8 7 8 ar 9 7 11 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00339_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0571 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0931 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2733 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2415 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2100 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 7 N1 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.2268 8 C4 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0803 9 C5 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.1153 10 N2 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2212 11 C6 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.1986 12 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0558 @BOND 1 1 2 1 2 1 8 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 12 1 8 7 8 ar 9 7 11 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00339_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0571 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0931 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2733 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2415 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2100 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 7 N1 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.2268 8 C4 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0803 9 C5 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.1153 10 N2 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2212 11 C6 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.1986 12 H 1.1270 -1.4960 0.0290 H 1 UNK 0.0558 @BOND 1 1 2 1 2 1 8 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 12 1 8 7 8 ar 9 7 11 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00340_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0609 2 C1 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0709 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1215 4 N 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.2268 5 C3 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0816 6 C4 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.1154 7 N1 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2212 8 C5 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.1986 9 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2737 10 C6 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2371 11 N2 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2053 12 H 7.3960 2.3560 0.4220 H 1 UNK 0.0410 @BOND 1 1 10 1 2 1 12 1 3 2 3 1 4 2 5 1 5 3 11 1 6 4 5 ar 7 4 8 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF00340_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0964 2 C1 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0648 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0796 4 N 7.9150 -2.4060 0.9680 N.ar 1 UNK -0.2268 5 C3 7.1540 -2.5550 -0.1290 C.ar 1 UNK 0.0812 6 C4 7.9850 -2.8330 -1.2120 C.ar 1 UNK 0.1154 7 N1 9.2250 -2.8240 -0.6830 N.ar 1 UNK -0.2212 8 C5 9.2100 -2.5700 0.6410 C.ar 1 UNK 0.1986 9 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 10 C6 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2415 11 N2 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2111 12 H 4.1830 -0.8030 -0.2760 H 1 UNK 0.0548 @BOND 1 1 10 1 2 2 3 1 3 2 5 1 4 3 12 1 5 3 11 1 6 4 5 ar 7 4 8 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF00343_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0237 2 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2204 3 C1 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1818 4 O1 -1.0220 0.5270 -1.6210 O.3 1 UNK -0.2204 5 C2 -0.3390 0.8340 -0.4030 C.3 1 UNK 0.1820 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0310 7 C4 -0.6050 2.3000 -0.0160 C.3 1 UNK 0.0330 8 C5 -0.3820 2.4790 1.4960 C.3 1 UNK 0.0027 9 C6 -1.8130 2.3620 0.9360 C.3 1 UNK 0.0027 10 H 1.0750 -2.8120 0.1360 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 10 1 3 2 3 1 4 3 6 1 5 3 5 1 6 4 5 1 7 5 7 1 8 7 9 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF00343_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0019 2 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2208 3 C1 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1781 4 O1 -1.0220 0.5270 -1.6210 O.3 1 UNK -0.2204 5 C2 -0.3390 0.8340 -0.4030 C.3 1 UNK 0.1817 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0107 7 C4 -0.6050 2.3000 -0.0160 C.3 1 UNK 0.0330 8 C5 -0.3820 2.4790 1.4960 C.3 1 UNK 0.0027 9 C6 -1.8130 2.3620 0.9360 C.3 1 UNK 0.0027 10 H 2.5380 -1.0510 -1.0260 H 1 UNK 0.0341 @BOND 1 1 6 1 2 2 3 1 3 3 6 1 4 3 5 1 5 4 5 1 6 5 7 1 7 6 10 1 8 7 9 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF00344_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.1464 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0012 3 C2 8.7870 0.8180 1.1090 C.3 1 UNK -0.0028 4 C3 8.9550 4.5190 -0.6060 C.3 1 UNK 0.1107 5 C4 9.8940 3.4020 -1.1010 C.3 1 UNK 0.0236 6 C5 9.7730 5.8140 -0.4470 C.3 1 UNK 0.0236 7 C6 7.8400 4.7480 -1.6430 C.3 1 UNK 0.0236 8 S 8.2240 4.0900 0.9880 S.O2 1 UNK -0.0135 9 O 7.3740 5.1890 1.4040 O.2 1 UNK -0.1731 10 O1 9.2810 3.6430 1.8730 O.2 1 UNK -0.1731 11 H 7.3250 0.7950 -0.4970 H 1 UNK 0.0333 @BOND 1 1 2 1 2 1 8 1 3 2 11 1 4 2 3 1 5 4 7 1 6 4 5 1 7 4 6 1 8 4 8 1 9 8 9 2 10 8 10 2 @MOLECULE FDBF00344_H_2 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.1504 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0208 3 C2 8.7870 0.8180 1.1090 C.3 1 UNK -0.0246 4 C3 8.9550 4.5190 -0.6060 C.3 1 UNK 0.1107 5 C4 9.8940 3.4020 -1.1010 C.3 1 UNK 0.0236 6 C5 9.7730 5.8140 -0.4470 C.3 1 UNK 0.0236 7 C6 7.8400 4.7480 -1.6430 C.3 1 UNK 0.0236 8 S 8.2240 4.0900 0.9880 S.O2 1 UNK -0.0132 9 O 7.3740 5.1890 1.4040 O.2 1 UNK -0.1731 10 O1 9.2810 3.6430 1.8730 O.2 1 UNK -0.1731 11 H 9.8330 0.7410 0.7760 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 11 1 5 4 7 1 6 4 5 1 7 4 6 1 8 4 8 1 9 8 9 2 10 8 10 2 @MOLECULE FDBF00346_H_10 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0252 2 C1 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1152 3 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2043 4 C2 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2572 5 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2718 6 C3 5.2970 -11.3630 0.1200 C.3 1 UNK 0.1514 7 N1 5.9930 -11.4590 1.3950 N.am 1 UNK -0.2021 8 C4 7.1770 -10.8470 1.6130 C.2 1 UNK 0.2420 9 O1 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2733 10 C5 7.8430 -10.0360 0.5340 C.3 1 UNK 0.0964 11 H 5.5840 -12.1110 -0.6340 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 3 1 3 3 4 am 4 4 5 2 5 4 6 1 6 6 11 1 7 6 7 1 8 7 8 am 9 8 10 1 10 8 9 2 @MOLECULE FDBF00346_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0609 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2013 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2635 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2020 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 7 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2737 8 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2375 9 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1957 10 H 7.3960 2.3560 0.4220 H 1 UNK 0.0410 @BOND 1 1 8 1 2 1 10 1 3 2 4 1 4 2 9 1 5 3 4 2 6 4 5 am 7 5 6 1 8 7 8 2 9 8 9 am @MOLECULE FDBF00346_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0964 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2013 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2632 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 7 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 8 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2423 9 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1954 10 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0558 @BOND 1 1 8 1 2 2 4 1 3 2 9 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 10 1 8 7 8 2 9 8 9 am @MOLECULE FDBF00346_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0609 2 C1 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0252 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2013 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2635 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2039 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1153 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2737 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2375 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1957 11 H 7.3960 2.3560 0.4220 H 1 UNK 0.0410 @BOND 1 1 9 1 2 1 11 1 3 2 7 1 4 3 5 1 5 3 10 1 6 4 5 2 7 5 6 am 8 6 7 1 9 8 9 2 10 9 10 am @MOLECULE FDBF00346_H_4 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0964 2 C1 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0252 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1514 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2718 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2572 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2043 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1152 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2420 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2021 11 H 5.5190 -2.0160 -0.2560 H 1 UNK 0.0640 @BOND 1 1 9 1 2 2 7 1 3 3 11 1 4 3 5 1 5 3 10 1 6 4 5 2 7 5 6 am 8 6 7 1 9 8 9 2 10 9 10 am @MOLECULE FDBF00346_H_5 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0964 2 C1 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0188 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2013 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2632 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2100 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0737 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2423 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1954 11 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0544 @BOND 1 1 9 1 2 2 7 1 3 3 5 1 4 3 10 1 5 4 5 2 6 5 6 am 7 6 7 1 8 7 11 1 9 8 9 2 10 9 10 am @MOLECULE FDBF00346_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2733 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2420 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2021 4 O1 2.7190 1.2510 -1.2650 O.2 1 UNK -0.2718 5 C1 2.9750 0.7270 -0.1820 C.2 1 UNK 0.2572 6 N1 3.8940 1.2220 0.7310 N.am 1 UNK -0.2024 7 C2 4.6490 2.4260 0.4800 C.3 1 UNK 0.1385 8 C3 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1514 9 C4 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0964 10 H 2.7530 -1.4770 -0.0210 H 1 UNK 0.0640 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 8 1 5 4 5 2 6 5 8 1 7 5 6 am 8 6 7 1 9 8 10 1 @MOLECULE FDBF00346_H_7 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3640 -7.7160 0.1900 C.3 1 UNK 0.0896 2 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2086 3 C1 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2632 4 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2714 5 C2 5.2970 -11.3630 0.1200 C.3 1 UNK 0.2013 6 N1 5.9930 -11.4590 1.3950 N.am 1 UNK -0.1954 7 C3 7.1770 -10.8470 1.6130 C.2 1 UNK 0.2423 8 O1 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2733 9 C4 7.8430 -10.0360 0.5340 C.3 1 UNK 0.0964 10 H 3.9650 -7.1750 1.0610 H 1 UNK 0.0558 @BOND 1 1 2 1 2 1 10 1 3 2 3 am 4 3 4 2 5 3 5 1 6 5 6 1 7 6 7 am 8 7 9 1 9 7 8 2 @MOLECULE FDBF00346_H_8 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1385 2 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2024 3 C1 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2572 4 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2718 5 C2 5.2970 -11.3630 0.1200 C.3 1 UNK 0.1514 6 N1 5.9930 -11.4590 1.3950 N.am 1 UNK -0.2021 7 C3 7.1770 -10.8470 1.6130 C.2 1 UNK 0.2420 8 O1 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2733 9 C4 7.8430 -10.0360 0.5340 C.3 1 UNK 0.0964 10 H 5.5840 -12.1110 -0.6340 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 3 5 1 5 5 10 1 6 5 6 1 7 6 7 am 8 7 9 1 9 7 8 2 @MOLECULE FDBF00346_H_9 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8060 -6.9580 1.4090 C.3 1 UNK -0.0029 2 C1 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1107 3 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2043 4 C2 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2635 5 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2714 6 C3 5.2970 -11.3630 0.1200 C.3 1 UNK 0.2013 7 N1 5.9930 -11.4590 1.3950 N.am 1 UNK -0.1954 8 C4 7.1770 -10.8470 1.6130 C.2 1 UNK 0.2423 9 O1 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2733 10 C5 7.8430 -10.0360 0.5340 C.3 1 UNK 0.0964 11 H 3.9480 -5.8760 1.2710 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 4 am 5 4 5 2 6 4 6 1 7 6 7 1 8 7 8 am 9 8 10 1 10 8 9 2 @MOLECULE FDBF00350_H_10 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2629 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2300 4 C1 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 5 C2 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 6 C3 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 7 C4 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 8 C5 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 9 C6 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 10 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3228 11 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0806 12 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0734 13 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0231 14 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0761 15 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1305 16 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 12 1 3 2 3 am 4 3 16 1 5 4 9 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 ar 13 10 14 ar 14 10 15 1 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF00350_H_11 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2850 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 5 C2 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 6 C3 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 7 C4 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 8 C5 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 9 C6 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 10 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3308 11 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0189 12 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0659 13 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0225 14 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0756 15 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1299 16 H 1.0600 2.5260 0.5160 H 1 UNK 0.0817 @BOND 1 1 2 2 2 2 12 1 3 2 3 am 4 4 9 ar 5 4 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 ar 12 10 14 ar 13 10 15 1 14 11 12 ar 15 11 16 1 16 12 13 ar 17 13 14 ar @MOLECULE FDBF00350_H_12 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2856 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0010 5 C2 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 6 C3 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 7 C4 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 8 C5 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 9 C6 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 10 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3309 11 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0801 12 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0746 13 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0137 14 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0146 15 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1299 16 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0816 @BOND 1 1 2 2 2 2 12 1 3 2 3 am 4 4 9 ar 5 4 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 ar 12 10 14 ar 13 10 15 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 16 1 @MOLECULE FDBF00350_H_13 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 5 C2 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 6 C3 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 7 C4 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 8 C5 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 9 C6 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 10 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3291 11 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0803 12 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0753 13 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0231 14 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0758 15 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0806 16 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 2 2 2 2 12 1 3 2 3 am 4 4 9 ar 5 4 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 ar 12 10 14 ar 13 10 15 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 15 16 1 @MOLECULE FDBF00350_H_14 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2629 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2300 10 C7 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3248 12 C8 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0805 13 C9 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0734 14 C10 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0231 15 C11 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0760 16 C12 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1062 17 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 13 1 10 8 9 am 11 9 17 1 12 10 16 1 13 11 12 ar 14 11 15 ar 15 11 16 1 16 12 13 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF00350_H_15 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 10 C7 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0018 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3251 12 C8 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0806 13 C9 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0753 14 C10 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0231 15 C11 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0760 16 C12 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1016 17 H -3.2900 2.5830 0.7610 H 1 UNK 0.0332 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 13 1 10 8 9 am 11 10 17 1 12 10 16 1 13 11 12 ar 14 11 15 ar 15 11 16 1 16 12 13 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF00350_H_16 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2850 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 10 C7 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3328 12 C8 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0188 13 C9 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0659 14 C10 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0225 15 C11 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0755 16 C12 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1055 17 H 1.0600 2.5260 0.5160 H 1 UNK 0.0817 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 13 1 10 8 9 am 11 10 16 1 12 11 12 ar 13 11 15 ar 14 11 16 1 15 12 13 ar 16 12 17 1 17 13 14 ar 18 14 15 ar @MOLECULE FDBF00350_H_17 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0010 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2856 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 10 C7 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3329 12 C8 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0800 13 C9 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0746 14 C10 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0137 15 C11 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0145 16 C12 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1055 17 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0816 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 13 1 10 8 9 am 11 10 16 1 12 11 12 ar 13 11 15 ar 14 11 16 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 17 1 @MOLECULE FDBF00350_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2373 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2038 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0605 5 C2 10.2230 -15.3420 0.6570 C.ar 1 UNK -0.0220 6 C3 11.3610 -15.5660 1.4360 C.ar 1 UNK -0.0043 7 C4 12.5310 -14.8440 1.1880 C.ar 1 UNK -0.0003 8 C5 12.5490 -13.8690 0.1890 C.ar 1 UNK -0.0000 9 C6 11.3930 -13.6020 -0.5480 C.ar 1 UNK -0.0003 10 C7 10.2300 -14.3410 -0.3180 C.ar 1 UNK -0.0043 11 C8 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0312 12 C9 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1385 13 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0412 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 3 12 1 5 4 13 1 6 4 11 1 7 5 10 ar 8 5 11 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF00350_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2414 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2733 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2100 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0915 5 C2 10.2230 -15.3420 0.6570 C.ar 1 UNK -0.0217 6 C3 11.3610 -15.5660 1.4360 C.ar 1 UNK -0.0043 7 C4 12.5310 -14.8440 1.1880 C.ar 1 UNK -0.0003 8 C5 12.5490 -13.8690 0.1890 C.ar 1 UNK -0.0000 9 C6 11.3930 -13.6020 -0.5480 C.ar 1 UNK -0.0003 10 C7 10.2300 -14.3410 -0.3180 C.ar 1 UNK -0.0043 11 C8 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0360 12 C9 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0896 13 H 13.1710 -17.5580 -0.9500 H 1 UNK 0.0558 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 3 12 1 5 4 11 1 6 5 10 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 12 13 1 @MOLECULE FDBF00350_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2414 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2733 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2100 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0915 5 C2 10.2230 -15.3420 0.6570 C.ar 1 UNK -0.0217 6 C3 11.3610 -15.5660 1.4360 C.ar 1 UNK -0.0043 7 C4 12.5310 -14.8440 1.1880 C.ar 1 UNK -0.0003 8 C5 12.5490 -13.8690 0.1890 C.ar 1 UNK -0.0000 9 C6 11.3930 -13.6020 -0.5480 C.ar 1 UNK -0.0003 10 C7 10.2300 -14.3410 -0.3180 C.ar 1 UNK -0.0043 11 C8 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0360 12 C9 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0896 13 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0558 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 3 12 1 5 4 11 1 6 5 10 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 12 13 1 @MOLECULE FDBF00350_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2373 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0605 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0312 5 C3 10.2230 -15.3420 0.6570 C.ar 1 UNK -0.0220 6 C4 11.3610 -15.5660 1.4360 C.ar 1 UNK -0.0043 7 C5 12.5310 -14.8440 1.1880 C.ar 1 UNK -0.0003 8 C6 12.5490 -13.8690 0.1890 C.ar 1 UNK -0.0000 9 C7 11.3930 -13.6020 -0.5480 C.ar 1 UNK -0.0003 10 C8 10.2300 -14.3410 -0.3180 C.ar 1 UNK -0.0043 11 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0412 12 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2038 13 C9 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1385 @BOND 1 1 12 am 2 1 3 1 3 1 2 2 4 3 11 1 5 3 4 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 12 13 1 @MOLECULE FDBF00350_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2414 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2733 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0915 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0360 5 C3 10.2230 -15.3420 0.6570 C.ar 1 UNK -0.0217 6 C4 11.3610 -15.5660 1.4360 C.ar 1 UNK -0.0043 7 C5 12.5310 -14.8440 1.1880 C.ar 1 UNK -0.0003 8 C6 12.5490 -13.8690 0.1890 C.ar 1 UNK -0.0000 9 C7 11.3930 -13.6020 -0.5480 C.ar 1 UNK -0.0003 10 C8 10.2300 -14.3410 -0.3180 C.ar 1 UNK -0.0043 11 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2100 12 C9 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0896 13 H 13.1710 -17.5580 -0.9500 H 1 UNK 0.0558 @BOND 1 1 11 am 2 1 3 1 3 1 2 2 4 3 4 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 13 12 13 1 @MOLECULE FDBF00350_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0605 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1385 3 C2 10.2360 0.7120 0.6480 C.ar 1 UNK -0.0220 4 C3 10.5540 -0.0180 -0.5000 C.ar 1 UNK -0.0043 5 C4 11.8800 -0.0950 -0.9330 C.ar 1 UNK -0.0003 6 C5 12.8870 0.5570 -0.2170 C.ar 1 UNK -0.0000 7 C6 12.5700 1.2770 0.9380 C.ar 1 UNK -0.0003 8 C7 11.2450 1.3500 1.3740 C.ar 1 UNK -0.0043 9 C8 8.7870 0.8180 1.1090 C.3 1 UNK 0.0312 10 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2737 11 C9 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2373 12 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2038 13 H 7.3960 2.3560 0.4220 H 1 UNK 0.0412 @BOND 1 1 11 1 2 1 13 1 3 1 9 1 4 2 12 1 5 3 4 ar 6 3 9 1 7 3 8 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 10 11 2 13 11 12 am @MOLECULE FDBF00350_H_7 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK -0.0169 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0783 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1385 4 C3 10.2360 0.7120 0.6480 C.ar 1 UNK -0.0217 5 C4 10.5540 -0.0180 -0.5000 C.ar 1 UNK -0.0043 6 C5 11.8800 -0.0950 -0.9330 C.ar 1 UNK -0.0003 7 C6 12.8870 0.5570 -0.2170 C.ar 1 UNK -0.0000 8 C7 12.5700 1.2770 0.9380 C.ar 1 UNK -0.0003 9 C8 11.2450 1.3500 1.3740 C.ar 1 UNK -0.0043 10 C9 8.7870 0.8180 1.1090 C.3 1 UNK 0.0351 11 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 12 C10 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2410 13 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2035 14 H 7.8100 3.5430 0.8320 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 14 1 3 2 12 1 4 2 10 1 5 3 13 1 6 4 5 ar 7 4 10 1 8 4 9 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 11 12 2 14 12 13 am @MOLECULE FDBF00350_H_8 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0100 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0825 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0896 4 C3 10.2360 0.7120 0.6480 C.ar 1 UNK -0.0217 5 C4 10.5540 -0.0180 -0.5000 C.ar 1 UNK -0.0043 6 C5 11.8800 -0.0950 -0.9330 C.ar 1 UNK -0.0003 7 C6 12.8870 0.5570 -0.2170 C.ar 1 UNK -0.0000 8 C7 12.5700 1.2770 0.9380 C.ar 1 UNK -0.0003 9 C8 11.2450 1.3500 1.3740 C.ar 1 UNK -0.0043 10 C9 8.7870 0.8180 1.1090 C.3 1 UNK 0.0355 11 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 12 C10 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2409 13 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2101 14 H 4.1830 -0.8030 -0.2760 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 12 1 3 2 10 1 4 3 14 1 5 3 13 1 6 4 5 ar 7 4 10 1 8 4 9 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 11 12 2 14 12 13 am @MOLECULE FDBF00350_H_9 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 5 C2 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 6 C3 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 7 C4 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 8 C5 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 9 C6 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 10 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3508 11 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0771 12 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0750 13 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0229 14 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0726 15 H -1.1410 1.3740 1.2150 H 1 UNK 0.1660 @BOND 1 1 2 2 2 2 12 1 3 2 3 am 4 4 9 ar 5 4 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 ar 12 10 14 ar 13 10 15 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00351_H_1 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0029 2 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 3 C1 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2612 4 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2043 5 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1107 6 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 7 C3 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2423 8 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1978 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0964 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 12 H 1.0750 -2.8120 0.1360 H 1 UNK 0.0330 @BOND 1 1 5 1 2 1 12 1 3 2 3 2 4 3 4 am 5 3 11 1 6 4 5 1 7 6 7 2 8 7 9 1 9 7 8 am 10 8 11 1 11 10 11 1 @MOLECULE FDBF00351_H_2 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0188 2 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 3 C1 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 4 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2100 5 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0737 6 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 7 C3 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2423 8 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1978 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0964 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 12 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0544 @BOND 1 1 5 1 2 2 3 2 3 3 4 am 4 3 11 1 5 4 5 1 6 5 12 1 7 6 7 2 8 7 9 1 9 7 8 am 10 8 11 1 11 10 11 1 @MOLECULE FDBF00351_H_3 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0252 2 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 3 C1 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2612 4 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2040 5 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1153 6 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2737 7 C3 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2375 8 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1980 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0609 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 12 H 7.3960 2.3560 0.4220 H 1 UNK 0.0410 @BOND 1 1 5 1 2 2 3 2 3 3 4 am 4 3 11 1 5 4 5 1 6 6 7 2 7 7 9 1 8 7 8 am 9 8 11 1 10 9 12 1 11 10 11 1 @MOLECULE FDBF00351_H_4 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0252 2 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 3 C1 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 4 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2040 5 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1153 6 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 7 C3 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2423 8 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1981 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0964 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0048 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1685 12 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0335 @BOND 1 1 5 1 2 2 3 2 3 3 4 am 4 3 11 1 5 4 5 1 6 6 7 2 7 7 9 1 8 7 8 am 9 8 11 1 10 10 11 1 11 10 12 1 @MOLECULE FDBF00354_H_10 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2632 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2413 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1954 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK 0.0096 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0782 10 C5 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2013 11 C6 8.7870 0.8180 1.1090 C.3 1 UNK 0.0096 12 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 1 5 4 12 1 6 5 6 2 7 6 9 1 8 6 7 am 9 7 10 1 10 8 9 1 11 9 11 1 @MOLECULE FDBF00354_H_11 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2632 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2413 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1954 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK 0.0096 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0782 10 C5 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2013 11 C6 8.7870 0.8180 1.1090 C.3 1 UNK 0.0096 12 H 1.1270 -1.4960 0.0290 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 1 5 4 12 1 6 5 6 2 7 6 9 1 8 6 7 am 9 7 10 1 10 8 9 1 11 9 11 1 @MOLECULE FDBF00354_H_12 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2635 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2020 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2410 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1955 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK -0.0172 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0740 10 C5 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2013 11 C6 8.7870 0.8180 1.1090 C.3 1 UNK 0.0093 12 H 7.8100 3.5430 0.8320 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 1 5 5 6 2 6 6 9 1 7 6 7 am 8 7 10 1 9 8 9 1 10 8 12 1 11 9 11 1 @MOLECULE FDBF00354_H_13 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2718 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2572 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2024 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1385 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2410 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2021 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK 0.0096 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0782 10 C5 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1514 11 C6 8.7870 0.8180 1.1090 C.3 1 UNK 0.0096 12 H 5.5190 -2.0160 -0.2560 H 1 UNK 0.0640 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 1 5 5 6 2 6 6 9 1 7 6 7 am 8 7 10 1 9 8 9 1 10 9 11 1 11 10 12 1 @MOLECULE FDBF00354_H_14 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2635 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2020 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2410 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1955 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK 0.0093 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0740 10 C5 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2013 11 C6 8.7870 0.8180 1.1090 C.3 1 UNK -0.0172 12 H 9.8330 0.7410 0.7760 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 1 5 5 6 2 6 6 9 1 7 6 7 am 8 7 10 1 9 8 9 1 10 9 11 1 11 11 12 1 @MOLECULE FDBF00354_H_15 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2413 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1978 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK 0.0096 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0782 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 12 C7 8.7870 0.8180 1.1090 C.3 1 UNK 0.0096 13 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 4 13 1 6 5 6 2 7 6 9 1 8 6 7 am 9 7 11 1 10 8 9 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF00354_H_16 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2413 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1978 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK 0.0096 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0782 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 12 C7 8.7870 0.8180 1.1090 C.3 1 UNK 0.0096 13 H 1.1270 -1.4960 0.0290 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 4 13 1 6 5 6 2 7 6 9 1 8 6 7 am 9 7 11 1 10 8 9 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF00354_H_17 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2613 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2021 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2410 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1978 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK -0.0172 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0740 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 12 C7 8.7870 0.8180 1.1090 C.3 1 UNK 0.0093 13 H 7.8100 3.5430 0.8320 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 5 6 2 6 6 9 1 7 6 7 am 8 7 11 1 9 8 9 1 10 8 13 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF00354_H_18 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2021 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2413 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1981 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK 0.0096 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0782 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0048 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1685 12 C7 8.7870 0.8180 1.1090 C.3 1 UNK 0.0096 13 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0335 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 5 6 2 6 6 9 1 7 6 7 am 8 7 11 1 9 8 9 1 10 9 12 1 11 10 11 1 12 10 13 1 @MOLECULE FDBF00354_H_19 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2613 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2021 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2410 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1978 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK 0.0093 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0740 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 12 C7 8.7870 0.8180 1.1090 C.3 1 UNK -0.0172 13 H 9.8330 0.7410 0.7760 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 5 6 2 6 6 9 1 7 6 7 am 8 7 11 1 9 8 9 1 10 9 12 1 11 10 11 1 12 12 13 1 @MOLECULE FDBF00354_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK -0.0167 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0823 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2013 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2635 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2020 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2415 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1954 11 H 7.8100 3.5430 0.8320 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 11 1 3 2 9 1 4 3 5 1 5 3 10 1 6 4 5 2 7 5 6 am 8 6 7 1 9 8 9 2 10 9 10 am @MOLECULE FDBF00354_H_20 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2733 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2415 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2021 4 O1 2.7190 1.2510 -1.2650 O.2 1 UNK -0.2718 5 C1 2.9750 0.7270 -0.1820 C.2 1 UNK 0.2572 6 N1 3.8940 1.2220 0.7310 N.am 1 UNK -0.2024 7 C2 4.6490 2.4260 0.4800 C.3 1 UNK 0.1385 8 C3 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1514 9 C4 -2.2500 1.4920 0.2960 C.3 1 UNK 0.0101 10 C5 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0868 11 H 2.7530 -1.4770 -0.0210 H 1 UNK 0.0640 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 8 1 5 4 5 2 6 5 8 1 7 5 6 am 8 6 7 1 9 8 11 1 10 9 10 1 @MOLECULE FDBF00354_H_2 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0050 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0562 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2013 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2635 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2020 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2737 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2374 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1957 11 H 8.5580 1.0190 0.7940 H 1 UNK 0.0408 @BOND 1 1 2 1 2 2 9 1 3 2 11 1 4 3 5 1 5 3 10 1 6 4 5 2 7 5 6 am 8 6 7 1 9 8 9 2 10 9 10 am @MOLECULE FDBF00354_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0101 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0868 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2013 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2632 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2418 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1954 11 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 9 1 3 3 5 1 4 3 10 1 5 4 5 2 6 5 6 am 7 6 7 1 8 7 11 1 9 8 9 2 10 9 10 am @MOLECULE FDBF00354_H_4 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0101 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0868 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.2013 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2714 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2632 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2418 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1954 11 H 1.1270 -1.4960 0.0290 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 9 1 3 3 5 1 4 3 10 1 5 4 5 2 6 5 6 am 7 6 7 1 8 7 11 1 9 8 9 2 10 9 10 am @MOLECULE FDBF00354_H_5 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2418 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1978 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK 0.0101 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0868 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 12 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 4 12 1 6 5 6 2 7 6 9 1 8 6 7 am 9 7 11 1 10 8 9 1 11 10 11 1 @MOLECULE FDBF00354_H_6 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2418 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1978 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK 0.0101 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0868 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 12 H 1.1270 -1.4960 0.0290 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 4 12 1 6 5 6 2 7 6 9 1 8 6 7 am 9 7 11 1 10 8 9 1 11 10 11 1 @MOLECULE FDBF00354_H_7 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2613 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2021 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2414 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1978 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK -0.0167 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0823 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 12 H 7.8100 3.5430 0.8320 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 5 6 2 6 6 9 1 7 6 7 am 8 7 11 1 9 8 9 1 10 8 12 1 11 10 11 1 @MOLECULE FDBF00354_H_8 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2613 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2021 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2737 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2373 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1980 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK 0.0050 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0562 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 12 H 8.5580 1.0190 0.7940 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 5 6 2 6 6 9 1 7 6 7 am 8 7 11 1 9 8 9 1 10 9 12 1 11 10 11 1 @MOLECULE FDBF00354_H_9 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2021 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 5 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 6 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2417 7 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1981 8 C3 7.1620 2.6880 0.5880 C.3 1 UNK 0.0101 9 C4 7.9810 1.5230 0.0040 C.3 1 UNK 0.0868 10 C5 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0048 11 C6 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1685 12 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0335 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 5 6 2 6 6 9 1 7 6 7 am 8 7 11 1 9 8 9 1 10 10 11 1 11 10 12 1 @MOLECULE FDBF00355_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1090 -3.2400 0.0420 C.3 1 UNK -0.0225 2 C1 0.2800 -4.0560 1.0530 C.3 1 UNK -0.0042 3 C2 0.3800 -5.5570 0.7130 C.3 1 UNK -0.0003 4 C3 1.8540 -6.0080 0.7650 C.3 1 UNK -0.0000 5 C4 2.6920 -5.1830 -0.2320 C.3 1 UNK -0.0003 6 C5 2.5840 -3.6850 0.1130 C.3 1 UNK -0.0042 7 H 1.0240 -2.1690 0.2770 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 7 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00356_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK -0.0466 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.1646 3 C -1.9180 0.1430 0.7060 C.3 1 UNK 0.0871 4 H -0.0180 0.4250 -0.5300 H 1 UNK 0.1241 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 @MOLECULE FDBF00356_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4850 -0.6310 -0.5370 C.3 1 UNK 0.0644 2 S -1.3870 -1.1000 0.9640 S.3 1 UNK 0.0389 3 O -1.5800 -2.5910 0.9120 O.3 1 UNK -0.1492 4 H 0.5550 -0.9890 -0.5140 H 1 UNK 0.0459 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 @MOLECULE FDBF00357_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8700 -1.5350 -0.5030 O.3 1 UNK -0.4705 2 C -4.4090 -2.7410 0.0020 C.3 1 UNK 0.2525 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2392 4 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.1350 5 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.1500 6 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK -0.0078 7 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0153 8 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0985 9 H -6.3710 -0.6450 -0.4170 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 5 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00357_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8700 -1.5350 -0.5030 O.3 1 UNK -0.4705 2 C -4.4090 -2.7410 0.0020 C.3 1 UNK 0.2525 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2491 4 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0706 5 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.1484 6 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.0394 7 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0237 8 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0983 9 H -2.3080 0.2370 0.6950 H 1 UNK 0.0867 @BOND 1 1 2 1 2 1 5 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00358_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3820 -0.5250 0.0530 O.3 1 UNK -0.5055 2 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.2224 3 C 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.1037 4 C1 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.1009 5 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2225 6 C2 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.1989 7 C3 3.0980 -1.9150 0.9260 C.ar 1 UNK 0.0238 8 C4 4.4840 -1.7480 0.8190 C.ar 1 UNK 0.0383 9 C5 5.0270 -0.6560 0.1370 C.ar 1 UNK 0.1353 10 C6 4.2070 0.3060 -0.4620 C.ar 1 UNK 0.0573 11 H 6.7870 0.4950 -0.0090 H 1 UNK 0.2922 @BOND 1 1 11 1 2 1 9 1 3 2 6 ar 4 2 3 ar 5 3 10 ar 6 3 4 ar 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00358_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3820 -0.5250 0.0530 O.3 1 UNK -0.2865 2 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.2332 3 C 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.1031 4 C1 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.1001 5 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2333 6 C2 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.1174 7 C3 3.0980 -1.9150 0.9260 C.ar 1 UNK 0.0239 8 C4 4.4840 -1.7480 0.8190 C.ar 1 UNK 0.0437 9 C5 5.0270 -0.6560 0.1370 C.ar 1 UNK 0.1973 10 C6 4.2070 0.3060 -0.4620 C.ar 1 UNK 0.0627 11 H -0.3990 0.5580 -0.6120 H 1 UNK 0.1047 @BOND 1 1 9 1 2 2 6 ar 3 2 3 ar 4 3 10 ar 5 3 4 ar 6 4 5 ar 7 4 7 ar 8 5 6 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00360_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.5510 -0.7990 -0.5290 O.3 1 UNK -0.4719 2 C -6.8350 -0.6020 -1.8990 C.3 1 UNK 0.2524 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2427 4 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0935 5 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.0083 6 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.1340 7 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0569 8 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.1020 9 H -3.9470 -1.3120 -0.3950 H 1 UNK 0.0676 @BOND 1 1 2 1 2 1 6 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00360_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.5510 -0.7990 -0.5290 O.3 1 UNK -0.4713 2 C -6.8350 -0.6020 -1.8990 C.3 1 UNK 0.2525 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2520 4 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0397 5 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.0475 6 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.1412 7 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0575 8 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.1012 9 H -2.3080 0.2370 0.6950 H 1 UNK 0.0837 @BOND 1 1 2 1 2 1 6 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00361_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2487 2 C -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0516 3 C1 -4.2740 -0.3670 0.0620 C.ar 1 UNK -0.0314 4 C2 -5.6150 0.0020 0.0510 C.ar 1 UNK -0.0056 5 C3 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0200 6 C4 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0984 7 C5 -1.9180 0.1430 0.7060 C.3 1 UNK 0.0514 8 H -3.9470 -1.3120 -0.3950 H 1 UNK 0.0642 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00361_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2482 2 C -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0588 3 C1 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.0064 4 C2 -5.6150 0.0020 0.0510 C.ar 1 UNK -0.0424 5 C3 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0123 6 C4 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0978 7 C5 -1.9180 0.1430 0.7060 C.3 1 UNK 0.0521 8 H -6.3710 -0.6450 -0.4170 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00361_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2485 2 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0548 3 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0144 4 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 5 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 6 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 7 C5 0.7630 0.5450 0.2970 C.3 1 UNK 0.0197 8 H 0.2650 1.1920 -0.4400 H 1 UNK 0.0377 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF00361_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2990 0.4470 -0.0600 C.3 1 UNK 0.0197 2 N -0.6190 -1.6810 1.0490 N.ar 1 UNK -0.2485 3 C1 -0.8950 -0.9550 -0.0400 C.ar 1 UNK 0.0548 4 C2 -1.6480 -1.3540 -1.1140 C.ar 1 UNK 0.0144 5 C3 -2.1770 -2.6390 -1.0650 C.ar 1 UNK 0.0028 6 C4 -1.9290 -3.4450 0.0400 C.ar 1 UNK 0.0207 7 C5 -1.1510 -2.9240 1.0620 C.ar 1 UNK 0.0984 8 H -0.6980 1.1080 0.7230 H 1 UNK 0.0377 @BOND 1 1 3 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00361_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9480 3.2040 -1.2000 N.ar 1 UNK -0.2488 2 C -1.4380 1.9450 -1.1460 C.ar 1 UNK 0.0901 3 C1 -1.6950 1.2670 0.0320 C.ar 1 UNK -0.0259 4 C2 -1.4360 1.9150 1.2320 C.ar 1 UNK -0.0056 5 C3 -0.9310 3.2110 1.2180 C.ar 1 UNK 0.0141 6 C4 -0.7070 3.8050 -0.0130 C.ar 1 UNK 0.0594 7 C5 -0.1660 5.1960 -0.0660 C.3 1 UNK 0.0521 8 H -2.0950 0.2420 0.0180 H 1 UNK 0.0646 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 @MOLECULE FDBF00361_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0190 1.1040 0.8570 C.3 1 UNK 0.0197 2 N -0.9090 2.3570 -0.9960 N.ar 1 UNK -0.2485 3 C1 -0.2910 2.4570 0.1760 C.ar 1 UNK 0.0548 4 C2 0.0920 3.5870 0.8290 C.ar 1 UNK 0.0144 5 C3 -0.2010 4.7870 0.1900 C.ar 1 UNK 0.0028 6 C4 -0.8480 4.7730 -1.0410 C.ar 1 UNK 0.0207 7 C5 -1.1770 3.5430 -1.5870 C.ar 1 UNK 0.0984 8 H 1.0260 0.7010 0.6760 H 1 UNK 0.0377 @BOND 1 1 3 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00362_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK 0.0115 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.1574 3 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.2188 4 C 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.1011 5 C1 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.1011 6 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2188 7 C2 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.2046 8 C3 3.0980 -1.9150 0.9260 C.ar 1 UNK 0.0207 9 C4 4.4840 -1.7480 0.8190 C.ar 1 UNK 0.0016 10 C5 5.0270 -0.6560 0.1370 C.ar 1 UNK 0.0016 11 C6 4.2070 0.3060 -0.4620 C.ar 1 UNK 0.0207 12 H -1.5700 0.3940 0.1330 H 1 UNK 0.1319 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 3 7 ar 5 3 4 ar 6 4 11 ar 7 4 5 ar 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF00362_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK 0.0362 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.1535 3 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.2186 4 C 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.1005 5 C1 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.1011 6 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2185 7 C2 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.2082 8 C3 3.0980 -1.9150 0.9260 C.ar 1 UNK 0.0201 9 C4 4.4840 -1.7480 0.8190 C.ar 1 UNK -0.0067 10 C5 5.0270 -0.6560 0.1370 C.ar 1 UNK -0.0435 11 C6 4.2070 0.3060 -0.4620 C.ar 1 UNK 0.0124 12 C7 -1.9180 0.1430 0.7060 C.3 1 UNK 0.0993 13 H 6.1200 -0.5510 0.0690 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 3 7 ar 5 3 4 ar 6 4 11 ar 7 4 5 ar 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 13 1 @MOLECULE FDBF00362_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4850 -0.6310 -0.5370 C.3 1 UNK 0.0598 2 N -4.1700 -0.8320 0.9600 N.ar 1 UNK -0.2186 3 C1 -2.9580 -0.3580 0.5400 C.ar 1 UNK 0.2078 4 N1 -3.0830 0.7110 -0.2140 N.ar 1 UNK -0.2186 5 C2 -4.4380 0.9400 -0.2860 C.ar 1 UNK 0.1011 6 C3 -5.1410 -0.0140 0.4430 C.ar 1 UNK 0.1011 7 C4 -6.5330 -0.0280 0.5460 C.ar 1 UNK 0.0207 8 C5 -7.2240 0.9840 -0.1290 C.ar 1 UNK 0.0016 9 C6 -6.5460 1.9560 -0.8680 C.ar 1 UNK 0.0016 10 C7 -5.1490 1.9490 -0.9580 C.ar 1 UNK 0.0207 11 S -1.3870 -1.1000 0.9640 S.3 1 UNK 0.0309 12 O -1.5800 -2.5910 0.9120 O.3 1 UNK -0.1538 13 H 0.5550 -0.9890 -0.5140 H 1 UNK 0.0454 @BOND 1 1 13 1 2 1 11 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF00363_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK -0.0414 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.1643 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2472 4 C -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0711 5 C1 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.0157 6 C2 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.0028 7 C3 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0207 8 C4 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0985 9 C5 -1.9180 0.1430 0.7060 C.3 1 UNK 0.1196 10 H -0.0180 0.4250 -0.5300 H 1 UNK 0.1245 @BOND 1 1 2 1 2 1 10 1 3 1 9 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00363_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK 0.0500 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.1485 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2478 4 C -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0646 5 C1 -4.2740 -0.3670 0.0620 C.ar 1 UNK -0.0305 6 C2 -5.6150 0.0020 0.0510 C.ar 1 UNK -0.0056 7 C3 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0200 8 C4 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0984 9 C5 -1.9180 0.1430 0.7060 C.3 1 UNK 0.1351 10 H -3.9470 -1.3120 -0.3950 H 1 UNK 0.0642 @BOND 1 1 2 1 2 1 9 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 4 9 1 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00363_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK 0.0500 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.1485 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2472 4 C -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0717 5 C1 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.0074 6 C2 -5.6150 0.0020 0.0510 C.ar 1 UNK -0.0423 7 C3 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0123 8 C4 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0979 9 C5 -1.9180 0.1430 0.7060 C.3 1 UNK 0.1357 10 H -6.3710 -0.6450 -0.4170 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 9 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 10 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00363_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK -0.0414 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.1643 3 O1 -6.5510 -0.7990 -0.5290 O.3 1 UNK -0.4713 4 C -6.8350 -0.6020 -1.8990 C.3 1 UNK 0.2525 5 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2470 6 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0742 7 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.0525 8 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.1415 9 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0575 10 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.1016 11 C6 -1.9180 0.1430 0.7060 C.3 1 UNK 0.1197 12 H -0.0180 0.4250 -0.5300 H 1 UNK 0.1245 @BOND 1 1 2 1 2 1 12 1 3 1 11 1 4 3 4 1 5 3 8 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00364_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8700 -1.5350 -0.5030 O.3 1 UNK -0.4675 2 C -4.4090 -2.7410 0.0020 C.3 1 UNK 0.2527 3 O1 -6.5510 -0.7990 -0.5290 O.3 1 UNK -0.4683 4 C1 -6.8350 -0.6020 -1.8990 C.3 1 UNK 0.2526 5 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2489 6 C2 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0737 7 C3 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.1820 8 C4 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.1748 9 C5 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0607 10 C6 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.1014 11 H -2.3080 0.2370 0.6950 H 1 UNK 0.0868 @BOND 1 1 2 1 2 1 7 1 3 3 4 1 4 3 8 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00365_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8700 -1.5350 -0.5030 O.3 1 UNK -0.4709 2 C -4.4090 -2.7410 0.0020 C.3 1 UNK 0.2525 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2451 4 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0925 5 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.1444 6 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK -0.0082 7 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0153 8 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0980 9 C6 -1.9180 0.1430 0.7060 C.3 1 UNK 0.0553 10 H -6.3710 -0.6450 -0.4170 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 5 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 10 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00365_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8700 -1.5350 -0.5030 O.3 1 UNK -0.4702 2 C -4.4090 -2.7410 0.0020 C.3 1 UNK 0.2525 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2454 4 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0885 5 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.1518 6 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.0397 7 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0238 8 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0987 9 C6 -1.9180 0.1430 0.7060 C.3 1 UNK 0.0228 10 H -1.3840 0.5290 -0.1750 H 1 UNK 0.0378 @BOND 1 1 2 1 2 1 5 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF00365_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK -0.0413 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.1643 3 O1 -3.8700 -1.5350 -0.5030 O.3 1 UNK -0.4702 4 C -4.4090 -2.7410 0.0020 C.3 1 UNK 0.2525 5 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2442 6 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.1049 7 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.1530 8 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.0397 9 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0238 10 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.0987 11 C6 -1.9180 0.1430 0.7060 C.3 1 UNK 0.1228 12 H -0.0180 0.4250 -0.5300 H 1 UNK 0.1245 @BOND 1 1 2 1 2 1 12 1 3 1 11 1 4 3 4 1 5 3 7 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00366_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 F 8.1350 0.7800 0.5490 F 1 UNK -0.1550 2 C 6.9050 0.7940 -0.0270 C.3 1 UNK 0.5087 3 F1 7.0930 1.1200 -1.3300 F 1 UNK -0.1550 4 O 6.3820 -0.5250 0.0530 O.3 1 UNK -0.4236 5 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.2332 6 C1 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.1029 7 C2 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.1001 8 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2333 9 C3 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.1174 10 C4 3.0980 -1.9150 0.9260 C.ar 1 UNK 0.0238 11 C5 4.4840 -1.7480 0.8190 C.ar 1 UNK 0.0387 12 C6 5.0270 -0.6560 0.1370 C.ar 1 UNK 0.1459 13 C7 4.2070 0.3060 -0.4620 C.ar 1 UNK 0.0577 14 H -0.3990 0.5580 -0.6120 H 1 UNK 0.1047 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 12 1 5 5 9 ar 6 5 6 ar 7 6 13 ar 8 6 7 ar 9 7 8 ar 10 7 10 ar 11 8 9 ar 12 9 14 1 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00367_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.5510 -0.7990 -0.5290 O.3 1 UNK -0.4719 2 C -6.8350 -0.6020 -1.8990 C.3 1 UNK 0.2524 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2485 4 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0545 5 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.0027 6 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.1336 7 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0569 8 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.1015 9 C6 -1.9180 0.1430 0.7060 C.3 1 UNK 0.0515 10 H -3.9470 -1.3120 -0.3950 H 1 UNK 0.0672 @BOND 1 1 2 1 2 1 6 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 4 9 1 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00367_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.5510 -0.7990 -0.5290 O.3 1 UNK -0.4713 2 C -6.8350 -0.6020 -1.8990 C.3 1 UNK 0.2525 3 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2483 4 C1 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0578 5 C2 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.0513 6 C3 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.1415 7 C4 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0575 8 C5 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.1016 9 C6 -1.9180 0.1430 0.7060 C.3 1 UNK 0.0198 10 H -1.3840 0.5290 -0.1750 H 1 UNK 0.0377 @BOND 1 1 2 1 2 1 6 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF00368_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8700 -1.5350 -0.5030 O.3 1 UNK -0.4672 2 C -4.4090 -2.7410 0.0020 C.3 1 UNK 0.2527 3 O1 -6.5510 -0.7990 -0.5290 O.3 1 UNK -0.4683 4 C1 -6.8350 -0.6020 -1.8990 C.3 1 UNK 0.2526 5 N -3.7120 1.6650 1.2450 N.ar 1 UNK -0.2452 6 C2 -3.3780 0.4930 0.6670 C.ar 1 UNK 0.0916 7 C3 -4.2740 -0.3670 0.0620 C.ar 1 UNK 0.1855 8 C4 -5.6150 0.0020 0.0510 C.ar 1 UNK 0.1751 9 C5 -6.0050 1.2020 0.6360 C.ar 1 UNK 0.0607 10 C6 -5.0240 1.9900 1.2140 C.ar 1 UNK 0.1018 11 C7 -1.9180 0.1430 0.7060 C.3 1 UNK 0.0230 12 H -1.3840 0.5290 -0.1750 H 1 UNK 0.0378 @BOND 1 1 2 1 2 1 7 1 3 3 4 1 4 3 8 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF00369_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK 0.0115 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.1574 3 F 8.1350 0.7800 0.5490 F 1 UNK -0.1550 4 C 6.9050 0.7940 -0.0270 C.3 1 UNK 0.5087 5 F1 7.0930 1.1200 -1.3300 F 1 UNK -0.1550 6 O1 6.3820 -0.5250 0.0530 O.3 1 UNK -0.4236 7 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.2187 8 C1 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.1041 9 C2 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.1013 10 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2188 11 C3 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.2046 12 C4 3.0980 -1.9150 0.9260 C.ar 1 UNK 0.0238 13 C5 4.4840 -1.7480 0.8190 C.ar 1 UNK 0.0387 14 C6 5.0270 -0.6560 0.1370 C.ar 1 UNK 0.1459 15 C7 4.2070 0.3060 -0.4620 C.ar 1 UNK 0.0578 16 H -1.5700 0.3940 0.1330 H 1 UNK 0.1319 @BOND 1 1 2 1 2 1 11 1 3 1 16 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 14 1 8 7 11 ar 9 7 8 ar 10 8 15 ar 11 8 9 ar 12 9 10 ar 13 9 12 ar 14 10 11 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF00369_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0360 0.7800 -0.7480 S.3 1 UNK 0.0309 2 O -1.0570 2.2930 -0.6540 O.3 1 UNK -0.1538 3 F 8.1350 0.7800 0.5490 F 1 UNK -0.1550 4 C 6.9050 0.7940 -0.0270 C.3 1 UNK 0.5087 5 F1 7.0930 1.1200 -1.3300 F 1 UNK -0.1550 6 O1 6.3820 -0.5250 0.0530 O.3 1 UNK -0.4236 7 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.2184 8 C1 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.1041 9 C2 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.1013 10 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2185 11 C3 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.2078 12 C4 3.0980 -1.9150 0.9260 C.ar 1 UNK 0.0238 13 C5 4.4840 -1.7480 0.8190 C.ar 1 UNK 0.0387 14 C6 5.0270 -0.6560 0.1370 C.ar 1 UNK 0.1459 15 C7 4.2070 0.3060 -0.4620 C.ar 1 UNK 0.0578 16 C8 -1.9180 0.1430 0.7060 C.3 1 UNK 0.0598 17 H -2.9880 0.4000 0.6770 H 1 UNK 0.0454 @BOND 1 1 2 1 2 1 11 1 3 1 16 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 14 1 8 7 11 ar 9 7 8 ar 10 8 15 ar 11 8 9 ar 12 9 10 ar 13 9 12 ar 14 10 11 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 16 17 1 @MOLECULE FDBF00370_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.2920 -1.8000 -0.3510 F 1 UNK -0.1738 2 C -5.0460 -0.4660 -0.1900 C.3 1 UNK 0.3800 3 F1 -5.8060 -0.0920 0.8820 F 1 UNK -0.1738 4 F2 -5.6140 0.1430 -1.2710 F 1 UNK -0.1738 5 H -3.9790 -0.2250 -0.0790 H 1 UNK 0.1412 @BOND 1 1 2 1 2 2 4 1 3 2 5 1 4 2 3 1 @MOLECULE FDBF00370_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 F 8.1350 0.7800 0.5490 F 1 UNK -0.2031 2 C 6.9050 0.7940 -0.0270 C.3 1 UNK 0.2984 3 F1 7.0930 1.1200 -1.3300 F 1 UNK -0.2031 4 H 6.5000 -0.2270 0.0350 H 1 UNK 0.1078 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 @MOLECULE FDBF00371_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7580 0.8450 -0.7950 N.ar 1 UNK -0.2333 2 C 2.8300 0.1190 -0.3440 C.ar 1 UNK 0.0999 3 C1 2.2590 -0.9580 0.3300 C.ar 1 UNK 0.0999 4 N1 0.8850 -0.8880 0.2880 N.ar 1 UNK -0.2333 5 C2 0.6200 0.2040 -0.3930 C.ar 1 UNK 0.1174 6 C3 3.0980 -1.9150 0.9260 C.ar 1 UNK 0.0207 7 C4 4.4840 -1.7480 0.8190 C.ar 1 UNK 0.0016 8 C5 5.0270 -0.6560 0.1370 C.ar 1 UNK 0.0016 9 C6 4.2070 0.3060 -0.4620 C.ar 1 UNK 0.0207 10 H -0.3990 0.5580 -0.6120 H 1 UNK 0.1047 @BOND 1 1 5 ar 2 1 2 ar 3 2 9 ar 4 2 3 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00371_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.9630 1.0300 -0.7800 N.ar 1 UNK -0.2225 2 C -0.1980 0.3110 -0.6560 C.ar 1 UNK 0.1001 3 C1 0.1890 -0.8630 -0.0160 C.ar 1 UNK 0.1006 4 N1 1.5410 -0.8580 0.2400 N.ar 1 UNK -0.2225 5 C2 1.9730 0.2900 -0.2310 C.ar 1 UNK 0.1989 6 C3 -0.7810 -1.8390 0.2690 C.ar 1 UNK 0.0201 7 C4 -2.1080 -1.5910 -0.1040 C.ar 1 UNK -0.0067 8 C5 -2.4650 -0.4030 -0.7450 C.ar 1 UNK -0.0435 9 C6 -1.5130 0.5800 -1.0360 C.ar 1 UNK 0.0124 10 H -3.5150 -0.2350 -1.0280 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 5 ar 3 2 9 ar 4 2 3 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 10 1 @MOLECULE FDBF00371_H_3 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7510 -0.1400 0.7080 N.ar 1 UNK -0.2333 2 C -3.1900 -1.3030 0.2710 C.ar 1 UNK 0.1174 3 N1 -3.8970 -1.8780 -0.6690 N.ar 1 UNK -0.2333 4 C1 -4.9770 -1.0460 -0.8550 C.ar 1 UNK 0.0999 5 C2 -4.9080 0.0520 -0.0020 C.ar 1 UNK 0.0999 6 C3 -5.8710 1.0620 0.0280 C.ar 1 UNK 0.0207 7 C4 -6.9470 0.9320 -0.8570 C.ar 1 UNK 0.0016 8 C5 -7.0430 -0.1590 -1.7250 C.ar 1 UNK 0.0016 9 C6 -6.0650 -1.1600 -1.7380 C.ar 1 UNK 0.0207 10 H -2.2440 -1.6450 0.7180 H 1 UNK 0.1047 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00371_H_4 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7510 -0.1400 0.7080 N.ar 1 UNK -0.3349 2 C -3.1900 -1.3030 0.2710 C.ar 1 UNK 0.1750 3 N1 -3.8970 -1.8780 -0.6690 N.ar 1 UNK -0.2241 4 C1 -4.9770 -1.0460 -0.8550 C.ar 1 UNK 0.0985 5 C2 -4.9080 0.0520 -0.0020 C.ar 1 UNK 0.0757 6 C3 -5.8710 1.0620 0.0280 C.ar 1 UNK 0.0185 7 C4 -6.9470 0.9320 -0.8570 C.ar 1 UNK 0.0016 8 C5 -7.0430 -0.1590 -1.7250 C.ar 1 UNK 0.0016 9 C6 -6.0650 -1.1600 -1.7380 C.ar 1 UNK 0.0206 10 H -3.3600 0.5310 1.4870 H 1 UNK 0.1675 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00371_H_5 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5410 3.7100 -2.1150 O.3 1 UNK -0.4784 2 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.1929 3 C 1.5460 2.0160 0.7560 C.ar 1 UNK 0.1036 4 C1 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1036 5 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1929 6 C2 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.3167 7 C3 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0208 8 C4 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0016 9 C5 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0016 10 C6 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0208 11 H 0.3920 4.7790 -2.3290 H 1 UNK 0.2953 @BOND 1 1 11 1 2 1 6 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 3 10 ar 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00371_H_6 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5410 3.7100 -2.1150 O.2 1 UNK -0.2426 2 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.1899 3 C 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0960 4 C1 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1032 5 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1893 6 C2 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.3688 7 C3 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0208 8 C4 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0010 9 C5 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0068 10 C6 1.8890 0.9730 1.6170 C.ar 1 UNK -0.0257 11 H 1.8790 -0.0840 1.3120 H 1 UNK 0.0646 @BOND 1 1 6 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 10 ar 6 4 5 ar 7 4 7 ar 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 @MOLECULE FDBF00371_H_7 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.2231 2 C 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0929 3 C1 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1001 4 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2225 5 C2 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.1989 6 C3 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0207 7 C4 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0010 8 C5 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0068 9 C6 1.8890 0.9730 1.6170 C.ar 1 UNK -0.0258 10 H 1.8790 -0.0840 1.3120 H 1 UNK 0.0646 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 1 @MOLECULE FDBF00372_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3990 -0.8810 0.7470 N.pl3 1 UNK -0.2652 2 N1 0.5960 -3.2650 -2.0870 N.ar 1 UNK -0.2422 3 C 1.2060 -2.8610 -0.9500 C.ar 1 UNK 0.1002 4 C1 0.5890 -2.0820 0.0000 C.ar 1 UNK 0.0365 5 C2 -0.7160 -1.6810 -0.1940 C.ar 1 UNK 0.0642 6 C3 -1.3770 -2.0760 -1.3520 C.ar 1 UNK 0.0365 7 C4 -0.6830 -2.8610 -2.2590 C.ar 1 UNK 0.1002 8 H -2.1990 -0.1330 0.6480 H 1 UNK 0.1700 @BOND 1 1 5 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00372_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3990 -0.8810 0.7470 N.pl3 1 UNK -0.1286 2 N1 0.5960 -3.2650 -2.0870 N.ar 1 UNK -0.2429 3 C 1.2060 -2.8610 -0.9500 C.ar 1 UNK 0.0918 4 C1 0.5890 -2.0820 0.0000 C.ar 1 UNK -0.0090 5 C2 -0.7160 -1.6810 -0.1940 C.ar 1 UNK 0.0844 6 C3 -1.3770 -2.0760 -1.3520 C.ar 1 UNK 0.0381 7 C4 -0.6830 -2.8610 -2.2590 C.ar 1 UNK 0.1002 8 H 1.1520 -1.7940 0.9000 H 1 UNK 0.0659 @BOND 1 1 5 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00373_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4230 0.0770 0.6200 C.ar 1 UNK 0.0608 2 C1 -2.5300 0.8370 -0.5460 C.ar 1 UNK 0.0115 3 C2 -3.5460 1.7850 -0.6720 C.ar 1 UNK -0.0206 4 C3 -4.4550 1.9750 0.3680 C.ar 1 UNK -0.0042 5 C4 -4.3500 1.2170 1.5340 C.ar 1 UNK 0.0010 6 C5 -3.3340 0.2690 1.6600 C.ar 1 UNK 0.0158 7 C6 -3.6580 2.5960 -1.9180 C.3 1 UNK 0.0311 8 N -1.3990 -0.8810 0.7470 N.pl3 1 UNK -0.2653 9 H -0.8670 -1.5040 0.0140 H 1 UNK 0.1700 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 8 9 1 @MOLECULE FDBF00373_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.2653 2 C 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0608 3 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0115 4 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0206 5 C3 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0311 6 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0042 7 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0010 8 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.0158 9 H 19.4590 -5.5960 0.4490 H 1 UNK 0.1700 @BOND 1 1 2 1 2 1 9 1 3 2 8 ar 4 2 3 ar 5 3 4 ar 6 4 6 ar 7 4 5 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00373_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.1287 2 C 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0810 3 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0132 4 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0205 5 C3 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0311 6 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0048 7 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK -0.0073 8 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK -0.0283 9 H 22.4880 -7.4220 -0.5860 H 1 UNK 0.0644 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 6 ar 6 4 5 1 7 6 7 ar 8 7 8 ar 9 8 9 1 @MOLECULE FDBF00373_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.1281 2 C 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0887 3 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0132 4 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0282 5 C3 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0304 6 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0489 7 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK -0.0073 8 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.0174 9 H 20.7940 -11.3760 -0.0460 H 1 UNK 0.0627 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 6 ar 6 4 5 1 7 6 7 ar 8 6 9 1 9 7 8 ar @MOLECULE FDBF00374_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4230 0.0770 0.6200 C.ar 1 UNK 0.0701 2 C1 -2.5300 0.8370 -0.5460 C.ar 1 UNK 0.0122 3 C2 -3.5460 1.7850 -0.6720 C.ar 1 UNK -0.0206 4 C3 -4.4550 1.9750 0.3680 C.ar 1 UNK -0.0042 5 C4 -4.3500 1.2170 1.5340 C.ar 1 UNK 0.0010 6 C5 -3.3340 0.2690 1.6600 C.ar 1 UNK 0.0165 7 C6 -3.6580 2.5960 -1.9180 C.3 1 UNK 0.0311 8 N -1.3990 -0.8810 0.7470 N.pl3 1 UNK -0.2130 9 N1 0.5960 -3.2650 -2.0870 N.ar 1 UNK -0.2429 10 C7 1.2060 -2.8610 -0.9500 C.ar 1 UNK 0.0918 11 C8 0.5890 -2.0820 0.0000 C.ar 1 UNK -0.0105 12 C9 -0.7160 -1.6810 -0.1940 C.ar 1 UNK 0.0657 13 C10 -1.3770 -2.0760 -1.3520 C.ar 1 UNK 0.0366 14 C11 -0.6830 -2.8610 -2.2590 C.ar 1 UNK 0.1002 15 H 1.1520 -1.7940 0.9000 H 1 UNK 0.0659 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 8 12 1 10 9 14 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 11 15 1 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00375_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9380 -1.2120 -0.5660 C.3 1 UNK 0.0079 2 O -0.1140 -0.6060 1.6320 O.3 1 UNK -0.3474 3 C1 -0.0690 -0.2350 0.2170 C.3 1 UNK 0.1334 4 C2 1.3870 -0.3360 -0.1350 C.ar 1 UNK 0.0026 5 C3 2.0970 -0.8280 0.9510 C.ar 1 UNK 0.0062 6 C4 1.1730 -1.0950 2.0760 C.3 1 UNK 0.1687 7 C5 3.4660 -1.0240 0.8880 C.ar 1 UNK 0.0082 8 C6 4.1250 -0.7110 -0.3020 C.ar 1 UNK 0.0682 9 C7 3.4110 -0.2160 -1.4030 C.ar 1 UNK 0.0100 10 C8 2.0300 -0.0270 -1.3250 C.ar 1 UNK -0.0015 11 N 6.6870 -1.0530 -0.4820 N.1 1 UNK -0.1908 12 C9 5.5390 -0.9000 -0.4010 C.1 1 UNK 0.1004 13 H -1.9650 -1.2390 -0.1730 H 1 UNK 0.0341 @BOND 1 1 13 1 2 1 3 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 10 ar 7 4 5 ar 8 5 7 ar 9 5 6 1 10 7 8 ar 11 8 9 ar 12 8 12 1 13 9 10 ar 14 11 12 3 @MOLECULE FDBF00375_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9380 -1.2120 -0.5660 C.3 1 UNK 0.0299 2 O -0.1140 -0.6060 1.6320 O.3 1 UNK -0.3536 3 C1 -0.0690 -0.2350 0.2170 C.3 1 UNK 0.0935 4 C2 1.3870 -0.3360 -0.1350 C.ar 1 UNK -0.0032 5 C3 2.0970 -0.8280 0.9510 C.ar 1 UNK 0.0058 6 C4 1.1730 -1.0950 2.0760 C.3 1 UNK 0.1682 7 C5 3.4660 -1.0240 0.8880 C.ar 1 UNK 0.0082 8 C6 4.1250 -0.7110 -0.3020 C.ar 1 UNK 0.0682 9 C7 3.4110 -0.2160 -1.4030 C.ar 1 UNK 0.0100 10 C8 2.0300 -0.0270 -1.3250 C.ar 1 UNK -0.0019 11 N 6.6870 -1.0530 -0.4820 N.1 1 UNK -0.1908 12 C9 5.5390 -0.9000 -0.4010 C.1 1 UNK 0.1004 13 H -0.4580 0.7910 0.1420 H 1 UNK 0.0653 @BOND 1 1 3 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 13 1 6 4 10 ar 7 4 5 ar 8 5 7 ar 9 5 6 1 10 7 8 ar 11 8 9 ar 12 8 12 1 13 9 10 ar 14 11 12 3 @MOLECULE FDBF00375_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1140 -0.6060 1.6320 O.3 1 UNK -0.3513 2 C -0.0690 -0.2350 0.2170 C.3 1 UNK 0.1162 3 C1 1.3870 -0.3360 -0.1350 C.ar 1 UNK -0.0010 4 C2 2.0970 -0.8280 0.9510 C.ar 1 UNK 0.0059 5 C3 1.1730 -1.0950 2.0760 C.3 1 UNK 0.1683 6 C4 3.4660 -1.0240 0.8880 C.ar 1 UNK 0.0082 7 C5 4.1250 -0.7110 -0.3020 C.ar 1 UNK 0.0682 8 C6 3.4110 -0.2160 -1.4030 C.ar 1 UNK 0.0100 9 C7 2.0300 -0.0270 -1.3250 C.ar 1 UNK -0.0018 10 H -0.6960 -0.9400 -0.3480 H 1 UNK 0.0677 11 N 6.6870 -1.0530 -0.4820 N.1 1 UNK -0.1908 12 C8 5.5390 -0.9000 -0.4010 C.1 1 UNK 0.1004 @BOND 1 1 2 1 2 1 5 1 3 2 10 1 4 2 3 1 5 3 9 ar 6 3 4 ar 7 4 6 ar 8 4 5 1 9 6 7 ar 10 7 8 ar 11 7 12 1 12 8 9 ar 13 11 12 3 @MOLECULE FDBF00376_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9380 -1.2120 -0.5660 C.3 1 UNK 0.0274 2 O -0.1140 -0.6060 1.6320 O.3 1 UNK -0.3536 3 C1 -0.0690 -0.2350 0.2170 C.3 1 UNK 0.0934 4 C2 1.3870 -0.3360 -0.1350 C.ar 1 UNK -0.0032 5 C3 2.0970 -0.8280 0.9510 C.ar 1 UNK 0.0058 6 C4 1.1730 -1.0950 2.0760 C.3 1 UNK 0.1682 7 C5 3.4660 -1.0240 0.8880 C.ar 1 UNK 0.0082 8 C6 4.1250 -0.7110 -0.3020 C.ar 1 UNK 0.0682 9 C7 3.4110 -0.2160 -1.4030 C.ar 1 UNK 0.0100 10 C8 2.0300 -0.0270 -1.3250 C.ar 1 UNK -0.0019 11 N 6.6870 -1.0530 -0.4820 N.1 1 UNK -0.1908 12 C9 5.5390 -0.9000 -0.4010 C.1 1 UNK 0.1004 13 C10 -2.3640 -1.2500 -0.0200 C.3 1 UNK 0.0025 14 H -0.4580 0.7910 0.1420 H 1 UNK 0.0653 @BOND 1 1 13 1 2 1 3 1 3 2 3 1 4 2 6 1 5 3 4 1 6 3 14 1 7 4 10 ar 8 4 5 ar 9 5 7 ar 10 5 6 1 11 7 8 ar 12 8 9 ar 13 8 12 1 14 9 10 ar 15 11 12 3 @MOLECULE FDBF00376_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9380 -1.2120 -0.5660 C.3 1 UNK 0.0296 2 O -0.1140 -0.6060 1.6320 O.3 1 UNK -0.3471 3 C1 -0.0690 -0.2350 0.2170 C.3 1 UNK 0.1373 4 C2 1.3870 -0.3360 -0.1350 C.ar 1 UNK 0.0030 5 C3 2.0970 -0.8280 0.9510 C.ar 1 UNK 0.0062 6 C4 1.1730 -1.0950 2.0760 C.3 1 UNK 0.1687 7 C5 3.4660 -1.0240 0.8880 C.ar 1 UNK 0.0082 8 C6 4.1250 -0.7110 -0.3020 C.ar 1 UNK 0.0682 9 C7 3.4110 -0.2160 -1.4030 C.ar 1 UNK 0.0100 10 C8 2.0300 -0.0270 -1.3250 C.ar 1 UNK -0.0015 11 N 6.6870 -1.0530 -0.4820 N.1 1 UNK -0.1908 12 C9 5.5390 -0.9000 -0.4010 C.1 1 UNK 0.1004 13 C10 -2.3640 -1.2500 -0.0200 C.3 1 UNK -0.0235 14 H -2.9940 -1.9370 -0.6050 H 1 UNK 0.0313 @BOND 1 1 13 1 2 1 3 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 10 ar 7 4 5 ar 8 5 7 ar 9 5 6 1 10 7 8 ar 11 8 9 ar 12 8 12 1 13 9 10 ar 14 11 12 3 15 13 14 1 @MOLECULE FDBF00378_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.0570 5.0070 -0.1690 F 1 UNK -0.2042 2 C -1.5840 3.7580 -0.0770 C.ar 1 UNK 0.1401 3 C1 -1.6300 2.9110 -1.1840 C.ar 1 UNK 0.0290 4 C2 -1.1370 1.6100 -1.0880 C.ar 1 UNK -0.0060 5 C3 -0.5970 1.1570 0.1150 C.ar 1 UNK -0.0449 6 C4 -0.5500 2.0030 1.2220 C.ar 1 UNK -0.0060 7 C5 -1.0440 3.3040 1.1270 C.ar 1 UNK 0.0290 8 H -0.2080 0.1310 0.1900 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00378_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.9800 -2.1930 -0.1500 F 1 UNK -0.2042 2 C -2.2280 -1.0990 0.0370 C.ar 1 UNK 0.1395 3 C1 -2.8440 0.1680 0.0790 C.ar 1 UNK 0.0296 4 C2 -2.0230 1.2960 0.2780 C.ar 1 UNK 0.0017 5 C3 -0.6420 1.1630 0.4280 C.ar 1 UNK -0.0082 6 C4 -0.0550 -0.1010 0.3830 C.ar 1 UNK -0.0428 7 C5 -0.8470 -1.2320 0.1880 C.ar 1 UNK 0.0213 8 H 1.0340 -0.2060 0.5030 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 @MOLECULE FDBF00378_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.8900 2.1090 1.3590 F 1 UNK -0.2048 2 C -3.0890 1.2650 0.3360 C.ar 1 UNK 0.1324 3 C1 -2.0570 0.4720 -0.1470 C.ar 1 UNK -0.0175 4 C2 -2.2650 -0.4010 -1.2070 C.ar 1 UNK -0.0061 5 C3 -3.5270 -0.4820 -1.7940 C.ar 1 UNK -0.0005 6 C4 -4.5710 0.3110 -1.3160 C.ar 1 UNK 0.0023 7 C5 -4.3510 1.1840 -0.2510 C.ar 1 UNK 0.0290 8 H -1.0600 0.5340 0.3140 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00381_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0070 -1.0820 1.3270 S.O2 1 UNK -0.0120 2 O 1.9440 -0.2150 1.7990 O.2 1 UNK -0.1721 3 O1 3.4090 -2.2200 2.1310 O.2 1 UNK -0.1721 4 C 4.4410 -0.0970 0.9990 C.ar 1 UNK 0.1020 5 C1 5.6810 -0.7110 0.8120 C.ar 1 UNK 0.0181 6 C2 6.8160 0.0500 0.5190 C.ar 1 UNK 0.0013 7 C3 6.7090 1.4420 0.4110 C.ar 1 UNK 0.0001 8 C4 5.4640 2.0530 0.5980 C.ar 1 UNK 0.0013 9 C5 4.3300 1.2910 0.8860 C.ar 1 UNK 0.0181 10 H 2.7740 -1.4370 0.3130 H 1 UNK 0.2153 @BOND 1 1 10 1 2 1 4 1 3 1 2 2 4 1 3 2 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00381_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6530 -0.5570 0.0620 C.ar 1 UNK 0.1053 2 C1 -4.4630 -1.9240 0.1730 C.ar 1 UNK 0.0183 3 C2 -5.1390 -2.7780 -0.6980 C.ar 1 UNK 0.0013 4 C3 -5.9950 -2.2520 -1.6660 C.ar 1 UNK 0.0001 5 C4 -6.1750 -0.8730 -1.7630 C.ar 1 UNK 0.0013 6 C5 -5.4990 -0.0180 -0.8920 C.ar 1 UNK 0.0183 7 C6 -2.2840 0.8800 0.3290 C.3 1 UNK 0.1305 8 S -3.7970 0.5260 1.1670 S.O2 1 UNK 0.0047 9 O -4.5790 1.7470 1.2550 O.2 1 UNK -0.1689 10 O1 -3.4740 -0.2250 2.3680 O.2 1 UNK -0.1689 11 H -1.6320 1.5560 0.9030 H 1 UNK 0.0580 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 8 1 10 8 9 2 11 8 10 2 @MOLECULE FDBF00381_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3390 1.3190 0.9780 C.3 1 UNK 0.1305 2 S 2.9020 0.9320 -0.6540 S.O2 1 UNK 0.0047 3 O 3.7390 2.0190 -1.1260 O.2 1 UNK -0.1689 4 O1 1.7500 0.5030 -1.4270 O.2 1 UNK -0.1689 5 F 6.4010 -3.7220 0.1280 F 1 UNK -0.2042 6 C1 5.6030 -2.6610 -0.0500 C.ar 1 UNK 0.1402 7 C2 4.2420 -2.8450 -0.2940 C.ar 1 UNK 0.0310 8 C3 3.4120 -1.7400 -0.4790 C.ar 1 UNK 0.0206 9 C4 3.9540 -0.4680 -0.4180 C.ar 1 UNK 0.1054 10 C5 5.3030 -0.2670 -0.1780 C.ar 1 UNK 0.0206 11 C6 6.1330 -1.3720 0.0080 C.ar 1 UNK 0.0310 12 H 1.6600 2.1840 1.0110 H 1 UNK 0.0580 @BOND 1 1 2 1 2 1 12 1 3 2 4 2 4 2 3 2 5 2 9 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00381_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0440 -1.1060 -0.0020 C.ar 1 UNK -0.0450 2 C1 0.7390 -1.0450 -1.2100 C.ar 1 UNK -0.0070 3 C2 2.1310 -0.9560 -1.2090 C.ar 1 UNK 0.0177 4 C3 2.8280 -0.9280 -0.0020 C.ar 1 UNK 0.1057 5 C4 2.1330 -0.9890 1.2060 C.ar 1 UNK 0.0177 6 C5 0.7410 -1.0780 1.2060 C.ar 1 UNK -0.0070 7 S 4.5710 -0.8170 -0.0020 S.O2 1 UNK 0.0104 8 O 5.0560 -1.3810 1.2500 O.2 1 UNK -0.1686 9 O1 5.0760 -1.3270 -1.2690 O.2 1 UNK -0.1686 10 C6 4.9010 0.9310 0.0220 C.3 1 UNK 0.1816 11 H -1.0540 -1.1770 -0.0020 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 11 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 7 9 2 10 7 10 1 11 7 8 2 @MOLECULE FDBF00382_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6530 -0.5570 0.0620 C.ar 1 UNK 0.1056 2 C1 -4.4630 -1.9240 0.1730 C.ar 1 UNK 0.0183 3 C2 -5.1390 -2.7780 -0.6980 C.ar 1 UNK 0.0013 4 C3 -5.9950 -2.2520 -1.6660 C.ar 1 UNK 0.0001 5 C4 -6.1750 -0.8730 -1.7630 C.ar 1 UNK 0.0013 6 C5 -5.4990 -0.0180 -0.8920 C.ar 1 UNK 0.0183 7 C6 -2.2840 0.8800 0.3290 C.3 1 UNK 0.1514 8 C7 -1.3770 1.8200 1.1280 C.3 1 UNK -0.0005 9 S -3.7970 0.5260 1.1670 S.O2 1 UNK 0.0083 10 O -4.5790 1.7470 1.2550 O.2 1 UNK -0.1686 11 O1 -3.4740 -0.2250 2.3680 O.2 1 UNK -0.1686 12 H -0.4130 2.0330 0.6420 H 1 UNK 0.0330 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 8 12 1 11 9 10 2 12 9 11 2 @MOLECULE FDBF00385_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0420 0.7000 0.5060 N.2 1 UNK -0.2607 2 C 2.8200 1.9400 1.2150 C.3 1 UNK 0.1525 3 N1 2.1240 -1.2880 -0.3090 N.pl3 1 UNK -0.2259 4 C1 2.0650 0.0110 -0.2010 C.2 1 UNK 0.0965 5 C2 3.2340 -1.9800 0.3290 C.3 1 UNK 0.1365 6 H 1.2810 0.6500 -0.6350 H 1 UNK 0.1010 @BOND 1 1 4 2 2 1 2 1 3 3 4 1 4 3 5 1 5 4 6 1 @MOLECULE FDBF00385_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.0370 1.1730 -0.3380 N.2 1 UNK -0.1645 2 N1 -2.3990 3.0000 0.1590 N.1 1 UNK -0.1695 3 C -3.1550 2.1490 -0.0700 C.1 1 UNK 0.2063 4 N2 -4.4670 -1.1850 -0.3710 N.pl3 1 UNK -0.2247 5 C1 -3.6510 -0.2050 -0.1250 C.2 1 UNK 0.1134 6 C2 -5.8030 -0.9040 -0.8710 C.3 1 UNK 0.1365 7 H -2.6320 -0.3750 0.2540 H 1 UNK 0.1023 @BOND 1 1 5 2 2 1 3 1 3 2 3 3 4 4 6 1 5 4 5 1 6 5 7 1 @MOLECULE FDBF00385_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3670 -0.4190 0.3520 N.pl3 1 UNK -0.2229 2 C -1.8100 -1.7250 0.6230 C.3 1 UNK 0.0883 3 N1 -4.4670 -1.1850 -0.3710 N.2 1 UNK -0.2506 4 C1 -3.6510 -0.2050 -0.1250 C.2 1 UNK 0.1760 5 C2 -5.8030 -0.9040 -0.8710 C.3 1 UNK 0.1533 6 H -0.7800 -1.6500 1.0020 H 1 UNK 0.0558 @BOND 1 1 4 1 2 1 2 1 3 2 6 1 4 3 5 1 5 3 4 2 @MOLECULE FDBF00387_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0730 0.8190 -0.7500 N.pl3 1 UNK -0.1241 2 N1 3.0420 0.7000 0.5060 N.pl3 1 UNK -0.0885 3 C 2.8200 1.9400 1.2150 C.3 1 UNK 0.2668 4 N2 2.1240 -1.2880 -0.3090 N.pl3 1 UNK -0.0885 5 C1 2.0650 0.0110 -0.2010 C.cat 1 UNK 0.4512 6 C2 3.2340 -1.9800 0.3290 C.3 1 UNK 0.2668 7 H 0.2050 0.4980 -1.3450 H 1 UNK 0.3064 @BOND 1 1 7 1 2 1 5 1 3 2 5 2 4 2 3 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF00387_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0730 0.8190 -0.7500 N.pl3 1 UNK -0.0970 2 N1 3.0420 0.7000 0.5060 N.pl3 1 UNK -0.0884 3 C 2.8200 1.9400 1.2150 C.3 1 UNK 0.2668 4 N2 2.1240 -1.2880 -0.3090 N.pl3 1 UNK -0.0884 5 C1 2.0650 0.0110 -0.2010 C.cat 1 UNK 0.4542 6 C2 3.2340 -1.9800 0.3290 C.3 1 UNK 0.2668 7 C3 -0.0670 0.3980 -1.5320 C.3 1 UNK 0.1954 8 H -0.9490 0.2080 -0.9010 H 1 UNK 0.0805 @BOND 1 1 7 1 2 1 5 2 3 2 5 1 4 2 3 1 5 4 5 1 6 4 6 1 7 7 8 1 @MOLECULE FDBF00389_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3670 -0.4190 0.3520 N.pl3 1 UNK -0.2468 2 N1 -4.4670 -1.1850 -0.3710 N.2 1 UNK -0.2507 3 C -3.6510 -0.2050 -0.1250 C.2 1 UNK 0.1726 4 C1 -5.8030 -0.9040 -0.8710 C.3 1 UNK 0.1533 5 H -1.9430 -1.4130 0.5580 H 1 UNK 0.1716 @BOND 1 1 3 1 2 1 5 1 3 2 4 1 4 2 3 2 @MOLECULE FDBF00389_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0440 -2.0940 0.0370 C.3 1 UNK 0.1016 2 N -0.9030 -1.0350 -0.4770 N.2 1 UNK -0.2558 3 C1 -2.1200 -0.9910 -0.0360 C.2 1 UNK 0.1998 4 N1 -2.7110 -1.8490 0.8660 N.pl3 1 UNK -0.1045 5 H 0.9540 -2.0220 -0.4200 H 1 UNK 0.0589 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 3 4 1 @MOLECULE FDBF00392_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6580 1.3110 -0.2430 C.3 1 UNK 0.0348 2 C1 0.9630 2.5430 0.3510 C.3 1 UNK 0.0027 3 C2 1.0720 3.7530 -0.5730 C.3 1 UNK 0.0001 4 C3 2.5230 4.0580 -0.9320 C.3 1 UNK 0.0000 5 C4 3.2230 2.8380 -1.5220 C.3 1 UNK 0.0001 6 C5 3.1170 1.6260 -0.6000 C.3 1 UNK 0.0027 7 O 2.2980 0.5150 1.9020 O.3 1 UNK -0.2185 8 C6 1.5810 0.1300 0.7220 C.3 1 UNK 0.1970 9 O1 -0.6060 -0.5510 0.0810 O.3 1 UNK -0.4430 10 C7 0.1230 -0.0800 1.1370 C.2 1 UNK 0.3410 11 O2 -0.3140 0.1400 2.2600 O.2 1 UNK -0.2477 12 C8 -1.9900 -0.7970 0.3470 C.3 1 UNK 0.2557 13 H 2.0280 -0.8150 0.3780 H 1 UNK 0.0752 @BOND 1 1 6 1 2 1 2 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 13 1 10 8 10 1 11 9 12 1 12 9 10 1 13 10 11 2 @MOLECULE FDBF00392_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8230 -1.2980 -0.1050 C.3 1 UNK 0.0416 2 C1 -2.7980 -1.6560 -1.2340 C.3 1 UNK 0.0031 3 C2 -2.3940 -2.9490 -1.9390 C.3 1 UNK 0.0001 4 C3 -2.2430 -4.1040 -0.9530 C.3 1 UNK 0.0000 5 C4 -1.2760 -3.7550 0.1750 C.3 1 UNK 0.0001 6 C5 -1.6780 -2.4630 0.8830 C.3 1 UNK 0.0031 7 O -0.1080 0.6050 1.3570 O.3 1 UNK -0.4514 8 C6 -1.3430 0.2280 1.8030 C.2 1 UNK 0.3474 9 O1 -1.6710 0.1160 2.9790 O.2 1 UNK -0.2473 10 C7 0.8580 0.8850 2.3750 C.3 1 UNK 0.1836 11 O2 -3.5730 -0.3110 1.1640 O.3 1 UNK -0.2111 12 C8 -2.2770 -0.0310 0.6180 C.3 1 UNK 0.2496 13 H 1.8670 0.6520 2.0030 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 12 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 7 10 1 10 8 12 1 11 8 9 2 12 10 13 1 13 11 12 1 @MOLECULE FDBF00395_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6370 -4.0850 0.2860 C.ar 1 UNK 0.0215 2 C1 0.9470 -4.3050 1.4780 C.ar 1 UNK 0.0059 3 C2 0.7370 -5.6080 1.9310 C.ar 1 UNK 0.0005 4 C3 1.2160 -6.6890 1.1920 C.ar 1 UNK 0.0000 5 C4 1.9060 -6.4690 0.0000 C.ar 1 UNK 0.0005 6 C5 2.1160 -5.1670 -0.4530 C.ar 1 UNK 0.0059 7 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.1414 8 H 1.4180 -1.8310 0.4970 H 1 UNK 0.1071 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF00395_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.3870 2.3380 0.6290 S.3 1 UNK -0.1414 2 C 0.1710 0.5610 0.4360 C.ar 1 UNK 0.0000 3 C1 0.5610 1.5340 -0.4840 C.ar 1 UNK 0.0005 4 C2 1.8450 2.0750 -0.4260 C.ar 1 UNK 0.0059 5 C3 2.7400 1.6440 0.5540 C.ar 1 UNK 0.0215 6 C4 2.3500 0.6710 1.4750 C.ar 1 UNK 0.0059 7 C5 1.0650 0.1300 1.4160 C.ar 1 UNK 0.0005 8 H 4.7820 2.0680 -0.3610 H 1 UNK 0.1071 @BOND 1 1 8 1 2 1 5 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00395_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.3870 2.3380 0.6290 S.3 1 UNK -0.0507 2 C 0.1710 0.5610 0.4360 C.ar 1 UNK -0.0450 3 C1 0.5610 1.5340 -0.4840 C.ar 1 UNK -0.0078 4 C2 1.8450 2.0750 -0.4260 C.ar 1 UNK 0.0064 5 C3 2.7400 1.6440 0.5540 C.ar 1 UNK 0.0356 6 C4 2.3500 0.6710 1.4750 C.ar 1 UNK 0.0064 7 C5 1.0650 0.1300 1.4160 C.ar 1 UNK -0.0078 8 H -0.8420 0.1350 0.3910 H 1 UNK 0.0630 @BOND 1 1 5 1 2 2 3 ar 3 2 8 1 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00399_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6370 -4.0850 0.2860 C.ar 1 UNK 0.0249 2 C1 0.9470 -4.3050 1.4780 C.ar 1 UNK 0.0061 3 C2 0.7370 -5.6080 1.9310 C.ar 1 UNK 0.0005 4 C3 1.2160 -6.6890 1.1920 C.ar 1 UNK 0.0000 5 C4 1.9060 -6.4690 0.0000 C.ar 1 UNK 0.0005 6 C5 2.1160 -5.1670 -0.4530 C.ar 1 UNK 0.0061 7 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.1183 8 C6 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0363 9 H 1.1590 -0.3640 0.8330 H 1 UNK 0.0438 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 @MOLECULE FDBF00399_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6440 0.8770 -0.0160 C.ar 1 UNK -0.0450 2 C1 1.2390 0.7820 -1.2530 C.ar 1 UNK -0.0078 3 C2 2.5830 0.4120 -1.3210 C.ar 1 UNK 0.0055 4 C3 3.2930 0.1470 -0.1510 C.ar 1 UNK 0.0252 5 C4 2.6610 0.2530 1.0880 C.ar 1 UNK 0.0055 6 C5 1.3180 0.6220 1.1560 C.ar 1 UNK -0.0078 7 S 5.0100 -0.3250 -0.2380 S.3 1 UNK -0.1127 8 C6 4.9160 -1.9470 0.5500 C.3 1 UNK 0.0742 9 H -0.4150 1.1690 0.0380 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 7 8 1 @MOLECULE FDBF00400_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6020 0.2990 -1.6350 O.2 1 UNK -0.2721 2 C -3.2150 -0.3160 -0.7650 C.2 1 UNK 0.2538 3 N -4.2450 -1.2150 -0.9800 N.am 1 UNK -0.2327 4 N1 -1.7690 0.7780 0.8070 N.3 1 UNK -0.2102 5 C1 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0892 6 C2 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0175 7 C3 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0033 8 C4 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0268 9 C5 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.1501 10 C6 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 11 C7 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 12 C8 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 13 C9 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 14 H -4.6220 -1.4690 -1.9820 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 14 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 10 1 11 7 8 1 12 8 9 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF00400_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6020 0.2990 -1.6350 O.2 1 UNK -0.2702 2 C -3.2150 -0.3160 -0.7650 C.2 1 UNK 0.2750 3 N -4.2450 -1.2150 -0.9800 N.am 1 UNK -0.0866 4 N1 -1.7690 0.7780 0.8070 N.3 1 UNK -0.2912 5 C1 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0688 6 C2 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0158 7 C3 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0032 8 C4 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0252 9 C5 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.1349 10 C6 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 11 C7 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 12 C8 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 13 C9 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 14 H -1.2060 0.6060 1.7360 H 1 UNK 0.1236 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 4 5 1 5 4 9 1 6 4 14 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 10 1 11 7 8 1 12 8 9 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF00400_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6020 0.2990 -1.6350 O.2 1 UNK -0.2721 2 C -3.2150 -0.3160 -0.7650 C.2 1 UNK 0.2524 3 N -4.2450 -1.2150 -0.9800 N.am 1 UNK -0.2327 4 C1 -1.0200 0.5490 2.0430 C.3 1 UNK 0.0900 5 N1 -1.7690 0.7780 0.8070 N.3 1 UNK -0.2653 6 C2 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0725 7 C3 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0161 8 C4 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0032 9 C5 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0254 10 C6 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.1363 11 C7 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 12 C8 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 13 C9 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 14 C10 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 15 H -4.6220 -1.4690 -1.9820 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 15 1 5 4 5 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 14 1 10 7 8 1 11 8 11 1 12 8 9 1 13 9 10 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF00400_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6020 0.2990 -1.6350 O.2 1 UNK -0.2702 2 C -3.2150 -0.3160 -0.7650 C.2 1 UNK 0.2752 3 N -4.2450 -1.2150 -0.9800 N.am 1 UNK -0.0866 4 C1 -1.0200 0.5490 2.0430 C.3 1 UNK 0.0463 5 N1 -1.7690 0.7780 0.8070 N.3 1 UNK -0.2704 6 C2 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0721 7 C3 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0160 8 C4 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0032 9 C5 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0255 10 C6 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.1379 11 C7 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 12 C8 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 13 C9 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 14 C10 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 15 H 0.0510 0.7720 1.9270 H 1 UNK 0.0495 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 4 5 1 5 4 15 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 14 1 10 7 8 1 11 8 11 1 12 8 9 1 13 9 10 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF00400_H_5 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3530 -3.8420 0.9110 O.2 1 UNK -0.2721 2 C 5.5410 -4.1620 -0.2530 C.2 1 UNK 0.2538 3 N 5.1520 -5.3400 -0.7800 N.am 1 UNK -0.2327 4 N1 6.4540 -1.8650 -0.6570 N.3 1 UNK -0.2102 5 C1 7.4050 -1.8410 0.4670 C.3 1 UNK 0.0892 6 C2 8.7770 -2.3320 -0.0350 C.3 1 UNK 0.0175 7 C3 8.6540 -3.7730 -0.5770 C.3 1 UNK 0.0033 8 C4 7.5810 -3.8270 -1.6840 C.3 1 UNK 0.0268 9 C5 6.2470 -3.2240 -1.1940 C.3 1 UNK 0.1501 10 C6 8.3100 -4.7760 0.5470 C.3 1 UNK 0.0001 11 C7 9.1200 -4.5190 1.8370 C.3 1 UNK 0.0000 12 C8 10.3250 -3.5960 1.5700 C.3 1 UNK 0.0000 13 C9 9.8310 -2.2160 1.0880 C.3 1 UNK 0.0014 14 H 4.6410 -6.0840 -0.1510 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 3 14 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 13 1 10 7 8 1 11 7 10 1 12 8 9 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF00400_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3530 -3.8420 0.9110 O.2 1 UNK -0.2721 2 C 5.5410 -4.1620 -0.2530 C.2 1 UNK 0.2524 3 N 5.1520 -5.3400 -0.7800 N.am 1 UNK -0.2327 4 N1 6.4540 -1.8650 -0.6570 N.3 1 UNK -0.2653 5 C1 7.4050 -1.8410 0.4670 C.3 1 UNK 0.0725 6 C2 8.7770 -2.3320 -0.0350 C.3 1 UNK 0.0161 7 C3 8.6540 -3.7730 -0.5770 C.3 1 UNK 0.0032 8 C4 7.5810 -3.8270 -1.6840 C.3 1 UNK 0.0254 9 C5 6.2470 -3.2240 -1.1940 C.3 1 UNK 0.1363 10 C6 8.3100 -4.7760 0.5470 C.3 1 UNK 0.0001 11 C7 9.1200 -4.5190 1.8370 C.3 1 UNK 0.0000 12 C8 10.3250 -3.5960 1.5700 C.3 1 UNK 0.0000 13 C9 9.8310 -2.2160 1.0880 C.3 1 UNK 0.0014 14 C10 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0900 15 H 4.6410 -6.0840 -0.1510 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 3 15 1 5 4 9 1 6 4 14 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 13 1 11 7 8 1 12 7 10 1 13 8 9 1 14 10 11 1 15 11 12 1 16 12 13 1 @MOLECULE FDBF00403_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1810 2.2130 -0.8630 O.2 1 UNK -0.2684 2 C 2.9470 1.5330 -0.1850 C.2 1 UNK 0.2643 3 N 2.5650 0.4790 0.6270 N.am 1 UNK -0.2063 4 C1 1.1840 0.0660 0.7600 C.3 1 UNK 0.0899 5 O1 7.1930 1.9640 -2.6100 O.3 1 UNK -0.2869 6 C2 6.4830 2.0210 -1.4490 C.ar 1 UNK 0.1919 7 C3 5.1140 1.7510 -1.4330 C.ar 1 UNK 0.0215 8 C4 4.4050 1.8150 -0.2340 C.ar 1 UNK 0.0541 9 C5 5.0640 2.1480 0.9500 C.ar 1 UNK 0.0045 10 C6 6.4320 2.4180 0.9340 C.ar 1 UNK 0.0034 11 C7 7.1410 2.3550 -0.2650 C.ar 1 UNK 0.0417 12 C8 4.4160 1.3940 -2.7070 C.3 1 UNK 0.0345 13 H 0.6790 0.6300 1.5580 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 1 5 4 13 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF00404_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4260 3.4200 -0.0480 C.3 1 UNK 0.1044 2 C1 6.9160 3.4200 1.4090 C.3 1 UNK 0.1679 3 O 7.1250 4.6970 2.0160 O.3 1 UNK -0.2217 4 C2 5.4210 3.0490 1.4670 C.3 1 UNK 0.0370 5 C3 8.0750 1.1000 -0.2070 C.2 1 UNK 0.3198 6 O1 8.9500 1.2460 0.6330 O.2 1 UNK -0.2633 7 N 7.2720 2.0970 -0.6280 N.am 1 UNK -0.2012 8 H 6.8740 4.1500 -0.6580 H 1 UNK 0.0570 @BOND 1 1 8 1 2 1 7 1 3 1 2 1 4 2 4 1 5 2 3 1 6 5 7 am 7 5 6 2 @MOLECULE FDBF00404_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4260 3.4200 -0.0480 C.3 1 UNK 0.1476 2 C1 6.9160 3.4200 1.4090 C.3 1 UNK 0.1736 3 O 7.1250 4.6970 2.0160 O.3 1 UNK -0.2212 4 C2 5.4210 3.0490 1.4670 C.3 1 UNK 0.0374 5 C3 8.0750 1.1000 -0.2070 C.2 1 UNK 0.2196 6 O1 8.9500 1.2460 0.6330 O.2 1 UNK -0.2778 7 N 7.2720 2.0970 -0.6280 N.am 1 UNK -0.2060 8 H 7.9080 0.1140 -0.6650 H 1 UNK 0.1269 @BOND 1 1 7 1 2 1 2 1 3 2 4 1 4 2 3 1 5 5 8 1 6 5 7 am 7 5 6 2 @MOLECULE FDBF00404_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2212 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1736 3 O1 2.1810 2.2130 -0.8630 O.2 1 UNK -0.2778 4 C1 2.9470 1.5330 -0.1850 C.2 1 UNK 0.2196 5 N 2.5650 0.4790 0.6270 N.am 1 UNK -0.2060 6 C2 -1.0200 0.5490 2.0430 C.3 1 UNK 0.0374 7 C3 1.1840 0.0660 0.7600 C.3 1 UNK 0.1476 8 H 4.0260 1.7410 -0.2210 H 1 UNK 0.1269 @BOND 1 1 2 1 2 2 7 1 3 2 6 1 4 3 4 2 5 4 8 1 6 4 5 am 7 5 7 1 @MOLECULE FDBF00404_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1480 2 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0085 3 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2216 4 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1694 5 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2633 6 C3 2.4760 -1.9230 0.2520 C.2 1 UNK 0.3202 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.1951 8 H 7.3280 -0.9650 -0.0770 H 1 UNK 0.0339 @BOND 1 1 4 1 2 1 7 1 3 2 4 1 4 2 8 1 5 3 4 1 6 5 6 2 7 6 7 am @MOLECULE FDBF00404_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1044 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2217 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1679 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2633 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.3198 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2012 7 C3 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0370 8 H 2.6140 -0.0640 -0.5420 H 1 UNK 0.0570 @BOND 1 1 3 1 2 1 6 1 3 1 8 1 4 2 3 1 5 3 7 1 6 4 5 2 7 5 6 am @MOLECULE FDBF00404_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0085 2 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2633 3 C1 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.3202 4 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.1951 5 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2216 6 C2 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1694 7 C3 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1480 8 H 6.3730 0.4230 -0.1480 H 1 UNK 0.0339 @BOND 1 1 8 1 2 1 6 1 3 2 3 2 4 3 4 am 5 4 7 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF00405_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1810 2.2130 -0.8630 O.2 1 UNK -0.2684 2 C 2.9470 1.5330 -0.1850 C.2 1 UNK 0.2646 3 N 2.5650 0.4790 0.6270 N.am 1 UNK -0.2020 4 C1 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0029 5 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.1110 6 O1 7.1930 1.9640 -2.6100 O.3 1 UNK -0.2869 7 C3 6.4830 2.0210 -1.4490 C.ar 1 UNK 0.1919 8 C4 5.1140 1.7510 -1.4330 C.ar 1 UNK 0.0215 9 C5 4.4050 1.8150 -0.2340 C.ar 1 UNK 0.0542 10 C6 5.0640 2.1480 0.9500 C.ar 1 UNK 0.0045 11 C7 6.4320 2.4180 0.9340 C.ar 1 UNK 0.0034 12 C8 7.1410 2.3550 -0.2650 C.ar 1 UNK 0.0417 13 C9 4.4160 1.3940 -2.7070 C.3 1 UNK 0.0345 14 H 1.5860 -2.0320 0.2250 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 3 5 1 5 4 14 1 6 4 5 1 7 6 7 1 8 7 8 ar 9 7 12 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00405_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1810 2.2130 -0.8630 O.2 1 UNK -0.2684 2 C 2.9470 1.5330 -0.1850 C.2 1 UNK 0.2642 3 N 2.5650 0.4790 0.6270 N.am 1 UNK -0.2077 4 C1 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0188 5 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.0740 6 O1 7.1930 1.9640 -2.6100 O.3 1 UNK -0.2869 7 C3 6.4830 2.0210 -1.4490 C.ar 1 UNK 0.1919 8 C4 5.1140 1.7510 -1.4330 C.ar 1 UNK 0.0215 9 C5 4.4050 1.8150 -0.2340 C.ar 1 UNK 0.0541 10 C6 5.0640 2.1480 0.9500 C.ar 1 UNK 0.0045 11 C7 6.4320 2.4180 0.9340 C.ar 1 UNK 0.0034 12 C8 7.1410 2.3550 -0.2650 C.ar 1 UNK 0.0417 13 C9 4.4160 1.3940 -2.7070 C.3 1 UNK 0.0345 14 H 0.6790 0.6300 1.5580 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 3 5 1 5 4 5 1 6 5 14 1 7 6 7 1 8 7 8 ar 9 7 12 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00406_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.5700 -1.5650 0.3940 O.3 1 UNK -0.2260 2 C -7.4460 -1.1060 -0.3710 C.3 1 UNK 0.1231 3 C1 -7.2760 -2.0960 -1.5290 C.3 1 UNK 0.0326 4 C2 -7.8230 0.2730 -0.9320 C.3 1 UNK 0.0326 5 C3 -6.2090 -1.0220 0.5750 C.3 1 UNK 0.0057 6 C4 -5.9360 -2.3350 1.3220 C.3 1 UNK -0.0020 7 H -5.2890 -0.7050 0.0620 H 1 UNK 0.0340 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 7 1 6 5 6 1 @MOLECULE FDBF00406_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3840 0.6760 0.1100 O.3 1 UNK -0.2299 2 C -3.4990 -0.3420 -0.3940 C.3 1 UNK 0.1085 3 C1 -3.3640 -0.0930 -1.9080 C.3 1 UNK 0.0286 4 C2 -4.1380 -1.7470 -0.0500 C.3 1 UNK 0.0224 5 C3 -3.7110 -2.2570 1.3410 C.3 1 UNK 0.0021 6 C4 -3.7200 -2.8120 -1.0930 C.3 1 UNK 0.0021 7 C5 -5.6840 -1.6810 -0.0750 C.3 1 UNK 0.0021 8 H -2.5190 -0.1770 0.0770 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 8 1 5 4 6 1 6 4 7 1 7 4 5 1 @MOLECULE FDBF00406_H_12 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0350 -2.9650 0.2240 C.3 1 UNK 0.0301 2 C1 1.9540 -2.8900 -1.3070 C.3 1 UNK 0.0026 3 C2 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0042 4 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2260 5 C3 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1228 6 C4 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0326 7 H 3.9860 -1.0130 0.6450 H 1 UNK 0.0337 @BOND 1 1 2 1 2 1 5 1 3 3 7 1 4 3 5 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF00406_H_13 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0081 2 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0351 3 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2235 4 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1481 5 C3 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0020 6 H 3.5550 -0.9970 -0.3560 H 1 UNK 0.0340 @BOND 1 1 5 1 2 1 4 1 3 1 6 1 4 2 4 1 5 3 4 1 @MOLECULE FDBF00406_H_14 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0325 2 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0066 3 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2235 4 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1478 5 C3 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0027 6 H 7.3280 -0.9650 -0.0770 H 1 UNK 0.0338 @BOND 1 1 5 1 2 1 4 1 3 2 4 1 4 2 6 1 5 3 4 1 @MOLECULE FDBF00406_H_15 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0081 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2235 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1481 4 C2 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0020 5 C3 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0351 6 H 3.9330 1.1440 -0.7210 H 1 UNK 0.0340 @BOND 1 1 3 1 2 1 6 1 3 1 4 1 4 2 3 1 5 3 5 1 @MOLECULE FDBF00406_H_16 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0325 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0027 3 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2235 4 C2 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1478 5 C3 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0066 6 H 4.6650 -2.6870 -0.5720 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 4 1 3 3 4 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF00406_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.5800 1.9690 0.3110 O.3 1 UNK -0.2257 2 C 7.5110 1.0830 0.6680 C.3 1 UNK 0.1265 3 C1 6.7650 1.7450 1.8270 C.3 1 UNK 0.0329 4 C2 8.1360 -0.2370 1.1240 C.3 1 UNK 0.0329 5 C3 5.3900 0.0170 -0.3960 C.3 1 UNK -0.0239 6 C4 6.6190 0.9140 -0.5800 C.3 1 UNK 0.0259 7 H 4.7830 -0.0080 -1.3130 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 6 1 3 2 4 1 4 2 3 1 5 5 7 1 6 5 6 1 @MOLECULE FDBF00406_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2120 -0.9590 -1.3610 C.3 1 UNK 0.0066 2 C1 -1.7430 -1.2620 -0.6170 C.3 1 UNK 0.0325 3 O -2.5200 -1.8870 -2.8010 O.3 1 UNK -0.2235 4 C2 -2.7260 -0.9400 -1.7500 C.3 1 UNK 0.1478 5 C3 -0.2820 -1.3080 -1.0620 C.3 1 UNK 0.0027 6 H -4.4930 -0.2650 -0.5560 H 1 UNK 0.0338 @BOND 1 1 4 1 2 1 6 1 3 2 4 1 4 2 5 1 5 3 4 1 @MOLECULE FDBF00406_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2232 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1518 3 C1 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0238 4 C2 -1.0200 0.5490 2.0430 C.3 1 UNK 0.0355 5 C3 1.1840 0.0660 0.7600 C.3 1 UNK 0.0284 6 H 1.5860 -2.0320 0.2250 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 6 1 5 3 5 1 @MOLECULE FDBF00406_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2235 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1481 3 C1 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0020 4 C2 -1.0200 0.5490 2.0430 C.3 1 UNK 0.0351 5 C3 1.1840 0.0660 0.7600 C.3 1 UNK 0.0081 6 H 2.2330 0.3800 0.6590 H 1 UNK 0.0340 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 5 1 5 5 6 1 @MOLECULE FDBF00406_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1100 0.1130 -1.6480 C.3 1 UNK 0.0066 2 C1 0.6590 1.3630 -0.2890 C.3 1 UNK 0.0325 3 O 1.1070 0.4770 -2.4850 O.3 1 UNK -0.2235 4 C2 0.3750 0.2230 -1.2850 C.3 1 UNK 0.1478 5 C3 2.1390 1.4390 0.1480 C.3 1 UNK 0.0027 6 H -1.7370 -0.1080 -0.7710 H 1 UNK 0.0338 @BOND 1 1 4 1 2 1 6 1 3 2 4 1 4 2 5 1 5 3 4 1 @MOLECULE FDBF00406_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1220 2.3180 -1.4630 O.3 1 UNK -0.2232 2 C 3.3140 1.1600 -0.6500 C.3 1 UNK 0.1518 3 C1 1.9570 2.2520 1.2520 C.3 1 UNK -0.0238 4 C2 3.2570 1.5600 0.8320 C.3 1 UNK 0.0284 5 C3 4.6490 0.5170 -1.0530 C.3 1 UNK 0.0355 6 H 1.0700 1.6090 1.1550 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 4 1 5 3 6 1 @MOLECULE FDBF00406_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1220 2.3180 -1.4630 O.3 1 UNK -0.2235 2 C 3.3140 1.1600 -0.6500 C.3 1 UNK 0.1478 3 C1 1.9570 2.2520 1.2520 C.3 1 UNK 0.0027 4 C2 3.2570 1.5600 0.8320 C.3 1 UNK 0.0325 5 C3 4.6490 0.5170 -1.0530 C.3 1 UNK 0.0066 6 H 4.8530 -0.4340 -0.5410 H 1 UNK 0.0338 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF00406_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.1086 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.2299 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK 0.0286 4 C2 9.0570 -18.6190 0.6470 C.3 1 UNK 0.0023 5 C3 7.9150 -17.7300 1.1730 C.3 1 UNK 0.0264 6 H 5.7770 -17.5360 0.9860 H 1 UNK 0.0640 @BOND 1 1 2 1 2 1 6 1 3 1 5 1 4 1 3 1 5 4 5 1 @MOLECULE FDBF00406_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2420 -1.0820 -0.6280 C.3 1 UNK 0.0066 2 C1 1.1310 1.2130 0.1430 C.3 1 UNK 0.0325 3 C2 1.0000 2.4170 1.0930 C.3 1 UNK 0.0027 4 O 0.2830 -0.4650 1.7020 O.3 1 UNK -0.2235 5 C3 0.0550 0.0830 0.3960 C.3 1 UNK 0.1478 6 H -0.4260 -1.9440 -0.4850 H 1 UNK 0.0338 @BOND 1 1 6 1 2 1 5 1 3 2 5 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF00407_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2277 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1316 3 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.0821 4 C1 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0709 5 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.0411 6 H -0.5960 0.6370 1.9970 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF00407_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2204 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1830 3 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.1679 4 C1 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0561 5 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.0469 6 H 1.7410 -3.4420 0.0620 H 1 UNK 0.1023 @BOND 1 1 2 1 2 2 5 1 3 3 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF00407_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2207 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1787 3 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.0824 4 C1 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0670 5 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.0224 6 H 2.2330 0.3800 0.6590 H 1 UNK 0.0350 @BOND 1 1 2 1 2 2 5 1 3 3 4 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF00408_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7410 -1.5490 -2.2960 C.3 1 UNK 0.0788 2 C1 -5.8770 -2.5700 -2.1650 C.3 1 UNK 0.0217 3 C2 -5.2620 -0.2770 -2.9730 C.3 1 UNK 0.0217 4 C3 -3.6030 -2.1510 -3.1280 C.3 1 UNK 0.0217 5 O -2.6020 0.2990 -1.6350 O.2 1 UNK -0.2719 6 C4 -3.2150 -0.3160 -0.7650 C.2 1 UNK 0.2555 7 N -4.2450 -1.2150 -0.9800 N.am 1 UNK -0.2077 8 N1 -1.7690 0.7780 0.8070 N.3 1 UNK -0.2913 9 C5 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0688 10 C6 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0158 11 C7 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0032 12 C8 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0252 13 C9 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.1332 14 C10 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 15 C11 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 16 C12 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 17 C13 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 18 H -1.2060 0.6060 1.7360 H 1 UNK 0.1236 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 1 7 1 5 5 6 2 6 6 7 am 7 6 13 1 8 8 9 1 9 8 13 1 10 8 18 1 11 9 10 1 12 10 17 1 13 10 11 1 14 11 14 1 15 11 12 1 16 12 13 1 17 14 15 1 18 15 16 1 19 16 17 1 @MOLECULE FDBF00408_H_2 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7410 -1.5490 -2.2960 C.3 1 UNK 0.0788 2 C1 -5.8770 -2.5700 -2.1650 C.3 1 UNK 0.0217 3 C2 -5.2620 -0.2770 -2.9730 C.3 1 UNK 0.0217 4 C3 -3.6030 -2.1510 -3.1280 C.3 1 UNK 0.0217 5 O -2.6020 0.2990 -1.6350 O.2 1 UNK -0.2719 6 C4 -3.2150 -0.3160 -0.7650 C.2 1 UNK 0.2557 7 N -4.2450 -1.2150 -0.9800 N.am 1 UNK -0.2077 8 C5 -1.0200 0.5490 2.0430 C.3 1 UNK 0.0463 9 N1 -1.7690 0.7780 0.8070 N.3 1 UNK -0.2705 10 C6 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0721 11 C7 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0160 12 C8 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0032 13 C9 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0254 14 C10 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.1362 15 C11 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 16 C12 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 17 C13 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 18 C14 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 19 H 0.0510 0.7720 1.9270 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 1 7 1 5 5 6 2 6 6 7 am 7 6 14 1 8 8 9 1 9 8 19 1 10 9 10 1 11 9 14 1 12 10 11 1 13 11 18 1 14 11 12 1 15 12 15 1 16 12 13 1 17 13 14 1 18 15 16 1 19 16 17 1 20 17 18 1 @MOLECULE FDBF00409_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6370 -4.0850 0.2860 C.ar 1 UNK 0.0252 2 C1 0.9470 -4.3050 1.4780 C.ar 1 UNK 0.0061 3 C2 0.7370 -5.6080 1.9310 C.ar 1 UNK 0.0005 4 C3 1.2160 -6.6890 1.1920 C.ar 1 UNK 0.0000 5 C4 1.9060 -6.4690 0.0000 C.ar 1 UNK 0.0005 6 C5 2.1160 -5.1670 -0.4530 C.ar 1 UNK 0.0061 7 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.1140 8 C6 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0577 9 C7 1.1840 0.0660 0.7600 C.3 1 UNK -0.0143 10 H 2.2330 0.3800 0.6590 H 1 UNK 0.0321 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF00409_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0660 0.3830 -1.2480 C.3 1 UNK 0.0129 2 C1 5.0400 1.8920 -1.0070 C.3 1 UNK 0.0622 3 C2 0.1710 0.5610 0.4360 C.ar 1 UNK -0.0450 4 C3 0.5610 1.5340 -0.4840 C.ar 1 UNK -0.0078 5 C4 1.8450 2.0750 -0.4260 C.ar 1 UNK 0.0055 6 C5 2.7400 1.6440 0.5540 C.ar 1 UNK 0.0252 7 C6 2.3500 0.6710 1.4750 C.ar 1 UNK 0.0055 8 C7 1.0650 0.1300 1.4160 C.ar 1 UNK -0.0078 9 S 4.3870 2.3380 0.6290 S.3 1 UNK -0.1137 10 H -0.8420 0.1350 0.3910 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 9 1 3 3 4 ar 4 3 10 1 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 9 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00410_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2262 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1466 3 C1 -1.0200 0.5490 2.0430 C.3 1 UNK 0.1009 4 N -1.7690 0.7780 0.8070 N.3 1 UNK -0.2708 5 C2 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0721 6 C3 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0160 7 C4 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0027 8 C5 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0174 9 C6 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.0722 10 C7 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 11 C8 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 12 C9 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 13 C10 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 14 H 0.9790 0.2950 1.0840 H 1 UNK 0.0676 @BOND 1 1 2 1 2 2 14 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 10 1 11 7 8 1 12 8 9 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF00410_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2189 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1993 3 C1 -1.0200 0.5490 2.0430 C.3 1 UNK 0.1078 4 N -1.7690 0.7780 0.8070 N.3 1 UNK -0.2754 5 C2 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0718 6 C3 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0160 7 C4 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0024 8 C5 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0117 9 C6 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.0354 10 C7 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 11 C8 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 12 C9 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 13 C10 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 14 H -3.1350 -0.2670 -0.3750 H 1 UNK 0.0484 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 9 1 6 5 6 1 7 6 13 1 8 6 7 1 9 7 10 1 10 7 8 1 11 8 9 1 12 9 14 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF00410_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2220 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1637 3 C1 -1.0200 0.5490 2.0430 C.3 1 UNK 0.1050 4 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.0081 5 N -1.7690 0.7780 0.8070 N.3 1 UNK -0.2706 6 C3 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0721 7 C4 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0160 8 C5 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0027 9 C6 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0174 10 C7 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.0722 11 C8 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 12 C9 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 13 C10 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 14 C11 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 15 H 2.2330 0.3800 0.6590 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 3 5 1 5 4 15 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 14 1 10 7 8 1 11 8 11 1 12 8 9 1 13 9 10 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF00410_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2217 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1679 3 C1 -1.0200 0.5490 2.0430 C.3 1 UNK 0.1051 4 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.0370 5 N -1.7690 0.7780 0.8070 N.3 1 UNK -0.2755 6 C3 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0718 7 C4 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0160 8 C5 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0024 9 C6 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0117 10 C7 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.0354 11 C8 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 12 C9 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 13 C10 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 14 C11 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 15 H -3.1350 -0.2670 -0.3750 H 1 UNK 0.0484 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 3 5 1 5 5 6 1 6 5 10 1 7 6 7 1 8 7 14 1 9 7 8 1 10 8 11 1 11 8 9 1 12 9 10 1 13 10 15 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF00410_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0081 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2220 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1637 4 N 6.4540 -1.8650 -0.6570 N.3 1 UNK -0.2706 5 C2 7.4050 -1.8410 0.4670 C.3 1 UNK 0.0721 6 C3 8.7770 -2.3320 -0.0350 C.3 1 UNK 0.0160 7 C4 8.6540 -3.7730 -0.5770 C.3 1 UNK 0.0027 8 C5 7.5810 -3.8270 -1.6840 C.3 1 UNK 0.0174 9 C6 6.2470 -3.2240 -1.1940 C.3 1 UNK 0.0722 10 C7 8.3100 -4.7760 0.5470 C.3 1 UNK 0.0001 11 C8 9.1200 -4.5190 1.8370 C.3 1 UNK 0.0000 12 C9 10.3250 -3.5960 1.5700 C.3 1 UNK 0.0000 13 C10 9.8310 -2.2160 1.0880 C.3 1 UNK 0.0014 14 C11 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.1050 15 H 3.9330 1.1440 -0.7210 H 1 UNK 0.0339 @BOND 1 1 3 1 2 1 15 1 3 2 3 1 4 3 14 1 5 4 9 1 6 4 14 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 13 1 11 7 8 1 12 7 10 1 13 8 9 1 14 10 11 1 15 11 12 1 16 12 13 1 @MOLECULE FDBF00411_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2220 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1639 3 C1 -1.0200 0.5490 2.0430 C.3 1 UNK 0.1050 4 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.0095 5 N -1.7690 0.7780 0.8070 N.3 1 UNK -0.2706 6 C3 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0721 7 C4 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0160 8 C5 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0027 9 C6 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0174 10 C7 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.0722 11 C8 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 12 C9 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 13 C10 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 14 C11 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 15 C12 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0019 16 H 2.2330 0.3800 0.6590 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 3 5 1 5 4 16 1 6 4 15 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 14 1 11 7 8 1 12 8 11 1 13 8 9 1 14 9 10 1 15 11 12 1 16 12 13 1 17 13 14 1 @MOLECULE FDBF00411_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2217 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1679 3 C1 -1.0200 0.5490 2.0430 C.3 1 UNK 0.1051 4 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.0343 5 N -1.7690 0.7780 0.8070 N.3 1 UNK -0.2755 6 C3 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0718 7 C4 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0160 8 C5 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0024 9 C6 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0117 10 C7 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.0354 11 C8 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 12 C9 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 13 C10 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 14 C11 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 15 C12 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0027 16 H -3.1350 -0.2670 -0.3750 H 1 UNK 0.0484 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 3 5 1 5 4 15 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 14 1 10 7 8 1 11 8 11 1 12 8 9 1 13 9 10 1 14 10 16 1 15 11 12 1 16 12 13 1 17 13 14 1 @MOLECULE FDBF00411_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2217 2 C 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1675 3 C1 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0237 4 N 6.4540 -1.8650 -0.6570 N.3 1 UNK -0.2706 5 C2 7.4050 -1.8410 0.4670 C.3 1 UNK 0.0721 6 C3 8.7770 -2.3320 -0.0350 C.3 1 UNK 0.0160 7 C4 8.6540 -3.7730 -0.5770 C.3 1 UNK 0.0027 8 C5 7.5810 -3.8270 -1.6840 C.3 1 UNK 0.0174 9 C6 6.2470 -3.2240 -1.1940 C.3 1 UNK 0.0722 10 C7 8.3100 -4.7760 0.5470 C.3 1 UNK 0.0001 11 C8 9.1200 -4.5190 1.8370 C.3 1 UNK 0.0000 12 C9 10.3250 -3.5960 1.5700 C.3 1 UNK 0.0000 13 C10 9.8310 -2.2160 1.0880 C.3 1 UNK 0.0014 14 C11 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.1053 15 C12 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0298 16 H 1.5060 0.5430 -0.1850 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 15 1 3 2 14 1 4 3 15 1 5 3 16 1 6 4 9 1 7 4 14 1 8 4 5 1 9 5 6 1 10 6 7 1 11 6 13 1 12 7 8 1 13 7 10 1 14 8 9 1 15 10 11 1 16 11 12 1 17 12 13 1 @MOLECULE FDBF00411_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2220 2 C 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1639 3 C1 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0019 4 N 6.4540 -1.8650 -0.6570 N.3 1 UNK -0.2706 5 C2 7.4050 -1.8410 0.4670 C.3 1 UNK 0.0721 6 C3 8.7770 -2.3320 -0.0350 C.3 1 UNK 0.0160 7 C4 8.6540 -3.7730 -0.5770 C.3 1 UNK 0.0027 8 C5 7.5810 -3.8270 -1.6840 C.3 1 UNK 0.0174 9 C6 6.2470 -3.2240 -1.1940 C.3 1 UNK 0.0722 10 C7 8.3100 -4.7760 0.5470 C.3 1 UNK 0.0001 11 C8 9.1200 -4.5190 1.8370 C.3 1 UNK 0.0000 12 C9 10.3250 -3.5960 1.5700 C.3 1 UNK 0.0000 13 C10 9.8310 -2.2160 1.0880 C.3 1 UNK 0.0014 14 C11 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.1050 15 C12 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0095 16 H 3.9330 1.1440 -0.7210 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 15 1 3 2 14 1 4 3 15 1 5 4 9 1 6 4 14 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 13 1 11 7 8 1 12 7 10 1 13 8 9 1 14 10 11 1 15 11 12 1 16 12 13 1 17 15 16 1 @MOLECULE FDBF00413_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2231 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1530 3 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.1679 4 C1 -1.0200 0.5490 2.0430 C.3 1 UNK 0.0355 5 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.0442 6 C3 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0560 7 H 1.7410 -3.4420 0.0620 H 1 UNK 0.1023 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 7 1 5 3 6 1 6 5 6 1 @MOLECULE FDBF00413_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2235 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1487 3 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.0821 4 C1 -1.0200 0.5490 2.0430 C.3 1 UNK 0.0067 5 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.0451 6 C3 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0713 7 H -1.5830 0.7220 1.1140 H 1 UNK 0.0338 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 6 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF00413_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2235 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1490 3 S 1.9070 -2.4150 -0.2950 S.3 1 UNK -0.0824 4 C1 -1.0200 0.5490 2.0430 C.3 1 UNK 0.0352 5 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.0198 6 C3 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0669 7 H 2.2330 0.3800 0.6590 H 1 UNK 0.0349 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 6 1 5 5 7 1 6 5 6 1 @MOLECULE FDBF00414_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0200 0.5490 2.0430 C.3 1 UNK 0.0459 2 N -1.7690 0.7780 0.8070 N.3 1 UNK -0.2766 3 C1 -2.1420 2.1920 0.6450 C.3 1 UNK 0.0718 4 C2 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0160 5 C3 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0027 6 C4 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0174 7 C5 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.0718 8 C6 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 9 C7 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 10 C8 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 11 C9 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 12 H 0.0510 0.7720 1.9270 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 11 1 7 4 5 1 8 5 8 1 9 5 6 1 10 6 7 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF00414_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7690 0.7780 0.8070 N.3 1 UNK -0.2975 2 C -2.1420 2.1920 0.6450 C.3 1 UNK 0.0685 3 C1 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0158 4 C2 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0027 5 C3 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0171 6 C4 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.0686 7 C5 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 8 C6 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 9 C7 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 10 C8 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 11 H -1.2060 0.6060 1.7360 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 2 3 1 5 3 10 1 6 3 4 1 7 4 7 1 8 4 5 1 9 5 6 1 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF00414_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7690 0.7780 0.8070 N.3 1 UNK -0.2237 2 C -2.1420 2.1920 0.6450 C.3 1 UNK 0.0882 3 C1 -3.2810 2.6510 1.5730 C.3 1 UNK 0.0174 4 C2 -4.5320 1.7710 1.3930 C.3 1 UNK 0.0025 5 C3 -4.1590 0.2810 1.4950 C.3 1 UNK 0.0131 6 C4 -2.9150 -0.1330 0.6940 C.3 1 UNK 0.0509 7 C5 -5.2990 2.0980 0.1010 C.3 1 UNK 0.0001 8 C6 -5.6380 3.5820 0.0060 C.3 1 UNK 0.0000 9 C7 -4.3850 4.4440 0.1110 C.3 1 UNK 0.0000 10 C8 -3.6080 4.1420 1.3890 C.3 1 UNK 0.0014 11 H -3.1350 -0.2670 -0.3750 H 1 UNK 0.0499 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 10 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 6 11 1 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF00414_H_4 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.4540 -1.8650 -0.6570 N.3 1 UNK -0.2765 2 C 7.4050 -1.8410 0.4670 C.3 1 UNK 0.0718 3 C1 8.7770 -2.3320 -0.0350 C.3 1 UNK 0.0160 4 C2 8.6540 -3.7730 -0.5770 C.3 1 UNK 0.0024 5 C3 7.5810 -3.8270 -1.6840 C.3 1 UNK 0.0117 6 C4 6.2470 -3.2240 -1.1940 C.3 1 UNK 0.0353 7 C5 8.3100 -4.7760 0.5470 C.3 1 UNK 0.0001 8 C6 9.1200 -4.5190 1.8370 C.3 1 UNK 0.0000 9 C7 10.3250 -3.5960 1.5700 C.3 1 UNK 0.0000 10 C8 9.8310 -2.2160 1.0880 C.3 1 UNK 0.0014 11 C9 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0893 12 H 5.7310 -3.9090 -0.5060 H 1 UNK 0.0484 @BOND 1 1 6 1 2 1 11 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 10 1 7 4 5 1 8 4 7 1 9 5 6 1 10 6 12 1 11 7 8 1 12 8 9 1 13 9 10 1 @MOLECULE FDBF00415_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.1930 1.9640 -2.6100 O.3 1 UNK -0.2869 2 C 6.4830 2.0210 -1.4490 C.ar 1 UNK 0.1911 3 C1 5.1140 1.7510 -1.4330 C.ar 1 UNK 0.0094 4 C2 4.4050 1.8150 -0.2340 C.ar 1 UNK -0.0460 5 C3 5.0640 2.1480 0.9500 C.ar 1 UNK -0.0084 6 C4 6.4320 2.4180 0.9340 C.ar 1 UNK 0.0026 7 C5 7.1410 2.3550 -0.2650 C.ar 1 UNK 0.0417 8 C6 4.4160 1.3940 -2.7070 C.3 1 UNK 0.0337 9 H 3.3250 1.6060 -0.1980 H 1 UNK 0.0628 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 8 1 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00415_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7730 -0.0010 -0.8340 O.3 1 UNK -0.5058 2 C -1.9950 -0.1130 -0.2320 C.ar 1 UNK 0.1296 3 C1 -3.0440 0.7280 -0.5940 C.ar 1 UNK 0.0118 4 C2 -4.2850 0.5990 0.0310 C.ar 1 UNK -0.0013 5 C3 -4.4720 -0.3700 1.0160 C.ar 1 UNK -0.0001 6 C4 -3.4190 -1.2110 1.3770 C.ar 1 UNK 0.0031 7 C5 -2.1790 -1.0820 0.7520 C.ar 1 UNK 0.0363 8 C6 -2.8620 1.7710 -1.6470 C.3 1 UNK 0.0342 9 H 0.0790 0.2300 -0.1780 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 9 1 3 2 3 ar 4 2 7 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00415_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7060 0.2260 0.9950 C.3 1 UNK 0.0034 2 O 4.7940 -2.2770 0.1510 O.3 1 UNK -0.2869 3 C1 3.4530 -2.0740 0.0210 C.ar 1 UNK 0.1914 4 C2 2.8720 -0.8690 0.4170 C.ar 1 UNK 0.0125 5 C3 1.4980 -0.6770 0.2740 C.ar 1 UNK -0.0014 6 C4 0.6990 -1.6890 -0.2660 C.ar 1 UNK -0.0001 7 C5 1.2850 -2.8940 -0.6610 C.ar 1 UNK 0.0033 8 C6 2.6590 -3.0870 -0.5180 C.ar 1 UNK 0.0417 9 H 3.4590 1.2090 0.5680 H 1 UNK 0.0362 @BOND 1 1 4 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00415_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7060 0.2260 0.9950 C.3 1 UNK 0.0344 2 O 4.7940 -2.2770 0.1510 O.3 1 UNK -0.2869 3 C1 3.4530 -2.0740 0.0210 C.ar 1 UNK 0.1917 4 C2 2.8720 -0.8690 0.4170 C.ar 1 UNK 0.0165 5 C3 1.4980 -0.6770 0.2740 C.ar 1 UNK -0.0094 6 C4 0.6990 -1.6890 -0.2660 C.ar 1 UNK -0.0452 7 C5 1.2850 -2.8940 -0.6610 C.ar 1 UNK -0.0051 8 C6 2.6590 -3.0870 -0.5180 C.ar 1 UNK 0.0411 9 H -0.3850 -1.5380 -0.3760 H 1 UNK 0.0630 @BOND 1 1 4 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar @MOLECULE FDBF00415_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1760 -0.2460 -1.3330 O.3 1 UNK -0.5058 2 C -1.1090 0.5290 -0.6980 C.ar 1 UNK 0.1296 3 C1 -1.7730 0.0550 0.4290 C.ar 1 UNK 0.0118 4 C2 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0013 5 C3 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0001 6 C4 -2.3310 2.6030 -0.5620 C.ar 1 UNK 0.0031 7 C5 -1.3830 1.7990 -1.1960 C.ar 1 UNK 0.0363 8 C6 -1.4880 -1.3060 0.9730 C.3 1 UNK 0.0342 9 H 0.6420 0.2840 -1.8430 H 1 UNK 0.2922 @BOND 1 1 9 1 2 1 2 1 3 2 7 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00415_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.6710 1.3320 1.2000 C.3 1 UNK 0.0034 2 O 9.7490 -0.7540 -0.4260 O.3 1 UNK -0.2869 3 C1 8.4080 -0.7440 -0.1880 C.ar 1 UNK 0.1914 4 C2 7.8310 0.2530 0.6000 C.ar 1 UNK 0.0125 5 C3 6.4560 0.2490 0.8340 C.ar 1 UNK -0.0014 6 C4 5.6580 -0.7530 0.2810 C.ar 1 UNK -0.0001 7 C5 6.2340 -1.7490 -0.5070 C.ar 1 UNK 0.0033 8 C6 7.6090 -1.7450 -0.7410 C.ar 1 UNK 0.0417 9 H 8.5640 2.2960 0.6800 H 1 UNK 0.0362 @BOND 1 1 4 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00418_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -2.1360 2.2040 C.3 1 UNK 0.0912 2 O 1.4670 1.2680 0.6200 O.2 1 UNK -0.2695 3 C1 2.5330 1.5980 0.1250 C.2 1 UNK 0.2558 4 N 3.7820 0.9400 0.1840 N.am 1 UNK -0.2054 5 C2 4.7780 1.6900 -0.5490 C.3 1 UNK 0.1253 6 C3 4.0050 2.8600 -1.0530 C.2 1 UNK -0.0192 7 C4 2.7190 2.8290 -0.6800 C.2 1 UNK 0.0516 8 C5 4.7010 3.8890 -1.8750 C.3 1 UNK 0.0283 9 C6 4.1440 -0.2700 0.8240 C.2 1 UNK 0.3292 10 O1 5.2880 -0.7280 0.7900 O.2 1 UNK -0.2503 11 N1 3.0910 -0.8900 1.4880 N.am 1 UNK -0.1927 12 H 3.0540 -3.0140 1.5680 H 1 UNK 0.0559 @BOND 1 1 11 1 2 1 12 1 3 2 3 2 4 3 7 1 5 3 4 am 6 4 5 1 7 4 9 am 8 5 6 1 9 6 8 1 10 6 7 2 11 9 10 2 12 9 11 am @MOLECULE FDBF00418_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -2.1360 2.2040 C.3 1 UNK 0.1402 2 O 1.4670 1.2680 0.6200 O.2 1 UNK -0.2701 3 C1 2.5330 1.5980 0.1250 C.2 1 UNK 0.2478 4 N 3.7820 0.9400 0.1840 N.am 1 UNK -0.2059 5 C2 4.7780 1.6900 -0.5490 C.3 1 UNK 0.1247 6 C3 4.0050 2.8600 -1.0530 C.2 1 UNK -0.0271 7 C4 2.7190 2.8290 -0.6800 C.2 1 UNK 0.0029 8 C5 4.7010 3.8890 -1.8750 C.3 1 UNK 0.0276 9 C6 4.1440 -0.2700 0.8240 C.2 1 UNK 0.3295 10 O1 5.2880 -0.7280 0.7900 O.2 1 UNK -0.2503 11 N1 3.0910 -0.8900 1.4880 N.am 1 UNK -0.1862 12 H 1.8860 3.5220 -0.8740 H 1 UNK 0.0670 @BOND 1 1 11 1 2 2 3 2 3 3 7 1 4 3 4 am 5 4 5 1 6 4 9 am 7 5 6 1 8 6 8 1 9 6 7 2 10 7 12 1 11 9 10 2 12 9 11 am @MOLECULE FDBF00419_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9820 -3.3540 1.3210 C.3 1 UNK -0.0028 2 C1 3.2410 -2.1360 2.2040 C.3 1 UNK 0.1123 3 O 1.4670 1.2680 0.6200 O.2 1 UNK -0.2695 4 C2 2.5330 1.5980 0.1250 C.2 1 UNK 0.2558 5 N 3.7820 0.9400 0.1840 N.am 1 UNK -0.2054 6 C3 4.7780 1.6900 -0.5490 C.3 1 UNK 0.1253 7 C4 4.0050 2.8600 -1.0530 C.2 1 UNK -0.0192 8 C5 2.7190 2.8290 -0.6800 C.2 1 UNK 0.0516 9 C6 4.7010 3.8890 -1.8750 C.3 1 UNK 0.0283 10 C7 4.1440 -0.2700 0.8240 C.2 1 UNK 0.3295 11 O1 5.2880 -0.7280 0.7900 O.2 1 UNK -0.2503 12 N1 3.0910 -0.8900 1.4880 N.am 1 UNK -0.1885 13 H 1.9740 -3.3590 0.8810 H 1 UNK 0.0330 @BOND 1 1 13 1 2 1 2 1 3 2 12 1 4 3 4 2 5 4 8 1 6 4 5 am 7 5 6 1 8 5 10 am 9 6 7 1 10 7 9 1 11 7 8 2 12 10 11 2 13 10 12 am @MOLECULE FDBF00419_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9820 -3.3540 1.3210 C.3 1 UNK 0.0253 2 C1 3.2410 -2.1360 2.2040 C.3 1 UNK 0.1169 3 O 1.4670 1.2680 0.6200 O.2 1 UNK -0.2701 4 C2 2.5330 1.5980 0.1250 C.2 1 UNK 0.2478 5 N 3.7820 0.9400 0.1840 N.am 1 UNK -0.2059 6 C3 4.7780 1.6900 -0.5490 C.3 1 UNK 0.1247 7 C4 4.0050 2.8600 -1.0530 C.2 1 UNK -0.0271 8 C5 2.7190 2.8290 -0.6800 C.2 1 UNK 0.0029 9 C6 4.7010 3.8890 -1.8750 C.3 1 UNK 0.0276 10 C7 4.1440 -0.2700 0.8240 C.2 1 UNK 0.3295 11 O1 5.2880 -0.7280 0.7900 O.2 1 UNK -0.2503 12 N1 3.0910 -0.8900 1.4880 N.am 1 UNK -0.1881 13 H 1.8860 3.5220 -0.8740 H 1 UNK 0.0670 @BOND 1 1 2 1 2 2 12 1 3 3 4 2 4 4 8 1 5 4 5 am 6 5 6 1 7 5 10 am 8 6 7 1 9 7 9 1 10 7 8 2 11 8 13 1 12 10 11 2 13 10 12 am @MOLECULE FDBF00420_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5970 3.7620 -0.9410 C.3 1 UNK 0.0304 2 C1 0.8370 3.4100 -2.2130 C.3 1 UNK 0.0052 3 C2 3.2410 -2.1360 2.2040 C.3 1 UNK 0.0912 4 O 1.4670 1.2680 0.6200 O.2 1 UNK -0.2698 5 C3 2.5330 1.5980 0.1250 C.2 1 UNK 0.2516 6 N 3.7820 0.9400 0.1840 N.am 1 UNK -0.2057 7 C4 4.7780 1.6900 -0.5490 C.3 1 UNK 0.1250 8 C5 4.0050 2.8600 -1.0530 C.2 1 UNK -0.0233 9 C6 2.7190 2.8290 -0.6800 C.2 1 UNK 0.0255 10 C7 4.7010 3.8890 -1.8750 C.3 1 UNK 0.0279 11 C8 4.1440 -0.2700 0.8240 C.2 1 UNK 0.3292 12 O1 5.2880 -0.7280 0.7900 O.2 1 UNK -0.2503 13 N1 3.0910 -0.8900 1.4880 N.am 1 UNK -0.1927 14 H 3.0540 -3.0140 1.5680 H 1 UNK 0.0559 @BOND 1 1 2 1 2 1 9 1 3 3 13 1 4 3 14 1 5 4 5 2 6 5 9 1 7 5 6 am 8 6 7 1 9 6 11 am 10 7 8 1 11 8 10 1 12 8 9 2 13 11 12 2 14 11 13 am @MOLECULE FDBF00421_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5970 3.7620 -0.9410 C.3 1 UNK 0.0304 2 C1 0.8370 3.4100 -2.2130 C.3 1 UNK 0.0052 3 C2 2.9820 -3.3540 1.3210 C.3 1 UNK -0.0028 4 C3 3.2410 -2.1360 2.2040 C.3 1 UNK 0.1123 5 O 1.4670 1.2680 0.6200 O.2 1 UNK -0.2698 6 C4 2.5330 1.5980 0.1250 C.2 1 UNK 0.2516 7 N 3.7820 0.9400 0.1840 N.am 1 UNK -0.2057 8 C5 4.7780 1.6900 -0.5490 C.3 1 UNK 0.1250 9 C6 4.0050 2.8600 -1.0530 C.2 1 UNK -0.0233 10 C7 2.7190 2.8290 -0.6800 C.2 1 UNK 0.0255 11 C8 4.7010 3.8890 -1.8750 C.3 1 UNK 0.0279 12 C9 4.1440 -0.2700 0.8240 C.2 1 UNK 0.3295 13 O1 5.2880 -0.7280 0.7900 O.2 1 UNK -0.2503 14 N1 3.0910 -0.8900 1.4880 N.am 1 UNK -0.1885 15 H 1.9740 -3.3590 0.8810 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 10 1 3 3 15 1 4 3 4 1 5 4 14 1 6 5 6 2 7 6 10 1 8 6 7 am 9 7 8 1 10 7 12 am 11 8 9 1 12 9 11 1 13 9 10 2 14 12 13 2 15 12 14 am @MOLECULE FDBF00422_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -8.7250 -1.6710 2.0140 N.ar 1 UNK -0.2427 2 C -7.4080 -1.5970 2.3110 C.ar 1 UNK 0.0943 3 C1 -6.4040 -2.1430 1.5270 C.ar 1 UNK -0.0073 4 C2 -6.7760 -2.8090 0.3650 C.ar 1 UNK -0.0015 5 C3 -8.1210 -2.9070 0.0260 C.ar 1 UNK 0.0203 6 C4 -9.0480 -2.3260 0.8770 C.ar 1 UNK 0.0989 7 C5 -4.9560 -2.0220 1.9220 C.3 1 UNK 0.0017 8 H -4.3210 -1.7390 1.0700 H 1 UNK 0.0362 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF00422_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2427 2 C 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0940 3 C1 1.9290 -0.3250 0.0320 C.ar 1 UNK -0.0104 4 C2 3.2250 -0.8270 0.0330 C.ar 1 UNK -0.0460 5 C3 3.4780 -2.0880 -0.4960 C.ar 1 UNK 0.0120 6 C4 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.0982 7 C5 1.6340 1.0250 0.5940 C.3 1 UNK 0.0320 8 H 4.0580 -0.2400 0.4480 H 1 UNK 0.0628 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 4 8 1 8 5 6 ar @MOLECULE FDBF00422_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2525 2 C 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0327 3 C1 1.9290 -0.3250 0.0320 C.ar 1 UNK -0.0121 4 C2 3.2250 -0.8270 0.0330 C.ar 1 UNK -0.0018 5 C3 3.4780 -2.0880 -0.4960 C.ar 1 UNK 0.0203 6 C4 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.0981 7 C5 1.6340 1.0250 0.5940 C.3 1 UNK 0.0320 8 H -0.1050 -0.7610 -0.5280 H 1 UNK 0.0833 @BOND 1 1 6 ar 2 1 2 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar @MOLECULE FDBF00422_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.4720 0.7470 -0.7370 N.ar 1 UNK -0.2427 2 C -2.1780 0.4400 -0.9800 C.ar 1 UNK 0.0943 3 C1 -1.5300 -0.6180 -0.3880 C.ar 1 UNK -0.0073 4 C2 -2.2150 -1.4200 0.5020 C.ar 1 UNK -0.0015 5 C3 -3.5470 -1.1350 0.7780 C.ar 1 UNK 0.0203 6 C4 -4.1250 -0.0500 0.1380 C.ar 1 UNK 0.0989 7 C5 -0.0830 -0.9000 -0.7080 C.3 1 UNK 0.0017 8 H 0.6700 -0.4090 -0.0730 H 1 UNK 0.0362 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF00422_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2525 2 C 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0938 3 C1 -0.4670 1.6760 -1.1060 C.ar 1 UNK -0.0027 4 C2 -0.0260 2.0470 0.1600 C.ar 1 UNK -0.0018 5 C3 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0103 6 C4 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0367 7 C5 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.0327 8 H 3.2320 1.1990 -0.2410 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 1 @MOLECULE FDBF00423_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0940 -0.3780 1.7570 O.2 1 UNK -0.2777 2 C 2.6070 0.1130 0.7540 C.2 1 UNK 0.2198 3 N 3.6340 -0.4680 0.0240 N.am 1 UNK -0.2034 4 O1 6.1980 -0.4480 0.9940 O.3 1 UNK -0.2206 5 C1 5.4370 -1.6150 1.3130 C.3 1 UNK 0.1802 6 C2 4.2150 -1.7320 0.3750 C.3 1 UNK 0.1474 7 C3 4.8030 -2.4840 -0.7840 C.ar 1 UNK -0.0040 8 C4 5.9850 -3.1310 -0.3960 C.ar 1 UNK -0.0218 9 C5 6.3030 -2.8600 1.0450 C.3 1 UNK 0.0611 10 C6 6.6860 -3.9340 -1.2800 C.ar 1 UNK -0.0044 11 C7 6.1930 -4.0770 -2.5780 C.ar 1 UNK -0.0003 12 C8 5.0080 -3.4340 -2.9680 C.ar 1 UNK -0.0003 13 C9 4.3000 -2.6360 -2.0660 C.ar 1 UNK -0.0029 14 H 2.2710 1.0660 0.3190 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 14 1 4 3 6 1 5 4 5 1 6 5 6 1 7 5 9 1 8 6 7 1 9 7 13 ar 10 7 8 ar 11 8 10 ar 12 8 9 1 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00427_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0940 -0.3780 1.7570 O.2 1 UNK -0.2737 2 C 2.6070 0.1130 0.7540 C.2 1 UNK 0.2374 3 N 3.6340 -0.4680 0.0240 N.am 1 UNK -0.2003 4 C1 2.1390 1.4390 0.1480 C.3 1 UNK 0.0609 5 O1 6.1980 -0.4480 0.9940 O.3 1 UNK -0.2206 6 C2 5.4370 -1.6150 1.3130 C.3 1 UNK 0.1802 7 C3 4.2150 -1.7320 0.3750 C.3 1 UNK 0.1477 8 C4 4.8030 -2.4840 -0.7840 C.ar 1 UNK -0.0040 9 C5 5.9850 -3.1310 -0.3960 C.ar 1 UNK -0.0218 10 C6 6.3030 -2.8600 1.0450 C.3 1 UNK 0.0611 11 C7 6.6860 -3.9340 -1.2800 C.ar 1 UNK -0.0044 12 C8 6.1930 -4.0770 -2.5780 C.ar 1 UNK -0.0003 13 C9 5.0080 -3.4340 -2.9680 C.ar 1 UNK -0.0003 14 C10 4.3000 -2.6360 -2.0660 C.ar 1 UNK -0.0029 15 H 1.0860 1.3850 -0.1630 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 7 1 5 4 15 1 6 5 6 1 7 6 7 1 8 6 10 1 9 7 8 1 10 8 14 ar 11 8 9 ar 12 9 11 ar 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00440_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6590 1.3630 -0.2890 C.3 1 UNK -0.0167 2 O 2.0940 -0.3780 1.7570 O.2 1 UNK -0.2733 3 C1 2.6070 0.1130 0.7540 C.2 1 UNK 0.2414 4 N 3.6340 -0.4680 0.0240 N.am 1 UNK -0.2001 5 C2 2.1390 1.4390 0.1480 C.3 1 UNK 0.0823 6 O1 6.1980 -0.4480 0.9940 O.3 1 UNK -0.2206 7 C3 5.4370 -1.6150 1.3130 C.3 1 UNK 0.1802 8 C4 4.2150 -1.7320 0.3750 C.3 1 UNK 0.1477 9 C5 4.8030 -2.4840 -0.7840 C.ar 1 UNK -0.0040 10 C6 5.9850 -3.1310 -0.3960 C.ar 1 UNK -0.0218 11 C7 6.3030 -2.8600 1.0450 C.3 1 UNK 0.0611 12 C8 6.6860 -3.9340 -1.2800 C.ar 1 UNK -0.0044 13 C9 6.1930 -4.0770 -2.5780 C.ar 1 UNK -0.0003 14 C10 5.0080 -3.4340 -2.9680 C.ar 1 UNK -0.0003 15 C11 4.3000 -2.6360 -2.0660 C.ar 1 UNK -0.0029 16 H 0.4560 0.5480 -1.0000 H 1 UNK 0.0317 @BOND 1 1 16 1 2 1 5 1 3 2 3 2 4 3 4 am 5 3 5 1 6 4 8 1 7 6 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 15 ar 12 9 10 ar 13 10 12 ar 14 10 11 1 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF00440_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6590 1.3630 -0.2890 C.3 1 UNK 0.0050 2 O 2.0940 -0.3780 1.7570 O.2 1 UNK -0.2737 3 C1 2.6070 0.1130 0.7540 C.2 1 UNK 0.2372 4 N 3.6340 -0.4680 0.0240 N.am 1 UNK -0.2003 5 C2 2.1390 1.4390 0.1480 C.3 1 UNK 0.0562 6 O1 6.1980 -0.4480 0.9940 O.3 1 UNK -0.2206 7 C3 5.4370 -1.6150 1.3130 C.3 1 UNK 0.1802 8 C4 4.2150 -1.7320 0.3750 C.3 1 UNK 0.1477 9 C5 4.8030 -2.4840 -0.7840 C.ar 1 UNK -0.0040 10 C6 5.9850 -3.1310 -0.3960 C.ar 1 UNK -0.0218 11 C7 6.3030 -2.8600 1.0450 C.3 1 UNK 0.0611 12 C8 6.6860 -3.9340 -1.2800 C.ar 1 UNK -0.0044 13 C9 6.1930 -4.0770 -2.5780 C.ar 1 UNK -0.0003 14 C10 5.0080 -3.4340 -2.9680 C.ar 1 UNK -0.0003 15 C11 4.3000 -2.6360 -2.0660 C.ar 1 UNK -0.0029 16 H 2.2990 2.2260 0.9000 H 1 UNK 0.0408 @BOND 1 1 5 1 2 2 3 2 3 3 4 am 4 3 5 1 5 4 8 1 6 5 16 1 7 6 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 15 ar 12 9 10 ar 13 10 12 ar 14 10 11 1 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF00440_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1390 1.4390 0.1480 C.3 1 UNK 0.0740 2 C1 0.6590 1.3630 -0.2890 C.3 1 UNK -0.0172 3 C2 2.3630 2.5440 1.2050 C.3 1 UNK 0.0093 4 O 2.0940 -0.3780 1.7570 O.2 1 UNK -0.2734 5 C3 2.6070 0.1130 0.7540 C.2 1 UNK 0.2409 6 N 3.6340 -0.4680 0.0240 N.am 1 UNK -0.2001 7 O1 6.1980 -0.4480 0.9940 O.3 1 UNK -0.2206 8 C4 5.4370 -1.6150 1.3130 C.3 1 UNK 0.1802 9 C5 4.2150 -1.7320 0.3750 C.3 1 UNK 0.1477 10 C6 4.8030 -2.4840 -0.7840 C.ar 1 UNK -0.0040 11 C7 5.9850 -3.1310 -0.3960 C.ar 1 UNK -0.0218 12 C8 6.3030 -2.8600 1.0450 C.3 1 UNK 0.0611 13 C9 6.6860 -3.9340 -1.2800 C.ar 1 UNK -0.0044 14 C10 6.1930 -4.0770 -2.5780 C.ar 1 UNK -0.0003 15 C11 5.0080 -3.4340 -2.9680 C.ar 1 UNK -0.0003 16 C12 4.3000 -2.6360 -2.0660 C.ar 1 UNK -0.0029 17 H 0.4560 0.5480 -1.0000 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 2 17 1 5 4 5 2 6 5 6 am 7 6 9 1 8 7 8 1 9 8 9 1 10 8 12 1 11 9 10 1 12 10 16 ar 13 10 11 ar 14 11 13 ar 15 11 12 1 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF00440_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1390 1.4390 0.1480 C.3 1 UNK 0.0740 2 C1 0.6590 1.3630 -0.2890 C.3 1 UNK 0.0093 3 C2 2.3630 2.5440 1.2050 C.3 1 UNK -0.0172 4 O 2.0940 -0.3780 1.7570 O.2 1 UNK -0.2734 5 C3 2.6070 0.1130 0.7540 C.2 1 UNK 0.2409 6 N 3.6340 -0.4680 0.0240 N.am 1 UNK -0.2001 7 O1 6.1980 -0.4480 0.9940 O.3 1 UNK -0.2206 8 C4 5.4370 -1.6150 1.3130 C.3 1 UNK 0.1802 9 C5 4.2150 -1.7320 0.3750 C.3 1 UNK 0.1477 10 C6 4.8030 -2.4840 -0.7840 C.ar 1 UNK -0.0040 11 C7 5.9850 -3.1310 -0.3960 C.ar 1 UNK -0.0218 12 C8 6.3030 -2.8600 1.0450 C.3 1 UNK 0.0611 13 C9 6.6860 -3.9340 -1.2800 C.ar 1 UNK -0.0044 14 C10 6.1930 -4.0770 -2.5780 C.ar 1 UNK -0.0003 15 C11 5.0080 -3.4340 -2.9680 C.ar 1 UNK -0.0003 16 C12 4.3000 -2.6360 -2.0660 C.ar 1 UNK -0.0029 17 H 3.4110 2.8660 1.2980 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 17 1 5 4 5 2 6 5 6 am 7 6 9 1 8 7 8 1 9 8 9 1 10 8 12 1 11 9 10 1 12 10 16 ar 13 10 11 ar 14 11 13 ar 15 11 12 1 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF00445_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1980 -0.4480 0.9940 O.3 1 UNK -0.2228 2 C 5.4370 -1.6150 1.3130 C.3 1 UNK 0.1563 3 C1 4.2150 -1.7320 0.3750 C.3 1 UNK 0.0306 4 C2 4.8030 -2.4840 -0.7840 C.ar 1 UNK -0.0279 5 C3 5.9850 -3.1310 -0.3960 C.ar 1 UNK -0.0238 6 C4 6.3030 -2.8600 1.0450 C.3 1 UNK 0.0589 7 C5 6.6860 -3.9340 -1.2800 C.ar 1 UNK -0.0045 8 C6 6.1930 -4.0770 -2.5780 C.ar 1 UNK -0.0003 9 C7 5.0080 -3.4340 -2.9680 C.ar 1 UNK -0.0004 10 C8 4.3000 -2.6360 -2.0660 C.ar 1 UNK -0.0048 11 H 3.7690 -0.7620 0.1060 H 1 UNK 0.0386 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 11 1 6 4 10 ar 7 4 5 ar 8 5 7 ar 9 5 6 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00446_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.5500 0.5170 -0.3700 N.3 1 UNK -0.2868 2 C -0.7950 1.9370 -0.1270 C.3 1 UNK 0.0863 3 C1 0.7510 0.1850 -0.9470 C.3 1 UNK 0.1843 4 H -1.3040 -0.2430 -0.1160 H 1 UNK 0.1238 5 O 2.9550 -0.4390 -0.2970 O.co2 1 UNK -0.2441 6 C2 1.7340 -0.0640 0.1610 C.2 1 UNK 0.3806 7 O1 1.4660 0.0440 1.3510 O.co2 1 UNK -0.2441 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 3 6 1 5 5 6 ar 6 6 7 ar @MOLECULE FDBF00446_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0890 3.8600 0.2390 C.3 1 UNK 0.0636 2 C1 2.8560 1.9120 0.9480 C.3 1 UNK 0.2025 3 O 0.7740 3.0260 1.1170 O.co2 1 UNK -0.2440 4 C2 1.5220 2.3170 0.3930 C.2 1 UNK 0.3822 5 O1 1.2200 1.9290 -0.7680 O.co2 1 UNK -0.2440 6 N 3.9380 2.4050 0.0830 N.3 1 UNK -0.2113 7 H 3.4620 4.3730 -0.5050 H 1 UNK 0.0510 @BOND 1 1 7 1 2 1 6 1 3 2 6 1 4 2 4 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00446_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0890 3.8600 0.2390 C.3 1 UNK 0.0465 2 C1 2.8560 1.9120 0.9480 C.3 1 UNK 0.1876 3 O 0.7740 3.0260 1.1170 O.co2 1 UNK -0.2441 4 C2 1.5220 2.3170 0.3930 C.2 1 UNK 0.3809 5 O1 1.2200 1.9290 -0.7680 O.co2 1 UNK -0.2441 6 N 3.9380 2.4050 0.0830 N.3 1 UNK -0.2660 7 C3 5.1890 1.7340 0.4640 C.3 1 UNK 0.0898 8 H 3.4620 4.3730 -0.5050 H 1 UNK 0.0495 @BOND 1 1 8 1 2 1 6 1 3 2 6 1 4 2 4 1 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF00446_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9210 0.4120 -0.5450 C.3 1 UNK 0.1542 2 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.2445 3 C1 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.3763 4 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.2445 5 C2 1.4040 0.5690 0.0300 C.3 1 UNK 0.1077 6 N 0.0430 0.9260 0.4170 N.3 1 UNK -0.2109 7 H -1.9140 0.3670 -0.0750 H 1 UNK 0.0616 @BOND 1 1 3 1 2 1 7 1 3 1 6 1 4 2 3 ar 5 3 4 ar 6 5 6 1 @MOLECULE FDBF00446_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7870 -0.0210 0.0910 C.3 1 UNK 0.0636 2 N 1.5970 1.4290 0.2790 N.3 1 UNK -0.2113 3 C1 1.3600 2.1480 -0.9860 C.3 1 UNK 0.2025 4 C2 2.0500 3.4810 -0.9610 C.2 1 UNK 0.3822 5 O 1.8670 4.2330 0.0330 O.co2 1 UNK -0.2440 6 O1 2.7840 3.7790 -1.9400 O.co2 1 UNK -0.2440 7 H 0.9530 -0.4710 -0.4680 H 1 UNK 0.0510 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 ar 6 4 5 ar @MOLECULE FDBF00446_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6300 1.7070 1.3590 C.3 1 UNK 0.1843 2 C1 -0.5860 2.4870 0.9380 C.2 1 UNK 0.3806 3 O -0.6590 3.6960 1.2880 O.co2 1 UNK -0.2441 4 O1 -1.4740 1.8980 0.2640 O.co2 1 UNK -0.2441 5 C2 1.7870 -0.0210 0.0910 C.3 1 UNK 0.0863 6 N 1.5970 1.4290 0.2790 N.3 1 UNK -0.2868 7 H 1.4200 1.9660 -0.6650 H 1 UNK 0.1238 @BOND 1 1 6 1 2 1 2 1 3 2 4 ar 4 2 3 ar 5 5 6 1 6 6 7 1 @MOLECULE FDBF00447_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.2810 1.9500 0.8420 O.2 1 UNK -0.2718 2 C 9.8570 1.3310 -0.1220 C.2 1 UNK 0.2592 3 N 10.4140 0.2010 -0.5980 N.am 1 UNK -0.2023 4 C1 11.5900 -0.3370 0.0610 C.3 1 UNK 0.1385 5 C2 6.2540 1.9570 -0.6250 C.3 1 UNK 0.0635 6 N1 7.4480 1.1650 -0.3000 N.3 1 UNK -0.2131 7 C3 8.6400 1.8290 -0.8460 C.3 1 UNK 0.1750 8 H 5.4930 1.7980 0.1530 H 1 UNK 0.0510 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 5 6 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF00447_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.8490 1.8990 -0.1770 N.3 1 UNK -0.2886 2 C 13.3320 1.3310 0.5530 C.3 1 UNK 0.1385 3 C1 7.6030 2.6350 -0.4340 C.3 1 UNK 0.0863 4 O 11.0070 1.9110 1.8920 O.2 1 UNK -0.2718 5 C2 11.0940 2.2110 0.7130 C.2 1 UNK 0.2575 6 N1 12.1840 1.9840 -0.0450 N.am 1 UNK -0.2024 7 C3 9.9340 2.8710 0.0250 C.3 1 UNK 0.1567 8 H 9.0680 1.2440 -1.0330 H 1 UNK 0.1237 @BOND 1 1 8 1 2 1 3 1 3 1 7 1 4 2 6 1 5 4 5 2 6 5 6 am 7 5 7 1 @MOLECULE FDBF00447_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.8490 1.8990 -0.1770 N.3 1 UNK -0.2070 2 C 13.3320 1.3310 0.5530 C.3 1 UNK 0.0896 3 C1 7.6030 2.6350 -0.4340 C.3 1 UNK 0.1080 4 O 11.0070 1.9110 1.8920 O.2 1 UNK -0.2718 5 C2 11.0940 2.2110 0.7130 C.2 1 UNK 0.2588 6 N1 12.1840 1.9840 -0.0450 N.am 1 UNK -0.2088 7 C3 9.9340 2.8710 0.0250 C.3 1 UNK 0.1753 8 H 14.0710 1.1110 -0.2310 H 1 UNK 0.0558 @BOND 1 1 3 1 2 1 7 1 3 2 8 1 4 2 6 1 5 4 5 2 6 5 6 am 7 5 7 1 @MOLECULE FDBF00450_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.0516 2 N 7.6230 -3.7890 -0.9360 N.3 1 UNK -0.2124 3 C1 7.5180 -2.3540 -0.6270 C.3 1 UNK 0.2025 4 C2 6.9270 -2.1950 0.7460 C.2 1 UNK 0.3822 5 O 5.9760 -1.3820 0.8910 O.co2 1 UNK -0.2440 6 O1 7.4070 -2.8850 1.6830 O.co2 1 UNK -0.2440 7 C3 9.0870 -5.7600 -1.1840 C.3 1 UNK 0.0142 8 H 9.6020 -3.9040 -0.1550 H 1 UNK 0.0499 @BOND 1 1 7 1 2 1 2 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 5 ar 7 4 6 ar @MOLECULE FDBF00450_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 1.9570 -0.6250 C.3 1 UNK 0.0690 2 C1 7.3220 -0.1930 -0.8540 C.3 1 UNK 0.1843 3 O 5.3500 -1.3090 -0.1530 O.co2 1 UNK -0.2441 4 C2 6.5590 -1.0590 0.1050 C.2 1 UNK 0.3806 5 O1 7.1670 -1.4920 1.1200 O.co2 1 UNK -0.2441 6 N 7.4480 1.1650 -0.3000 N.3 1 UNK -0.2880 7 C3 5.1890 1.7340 0.4640 C.3 1 UNK 0.0185 8 H 8.3410 1.6620 -0.7090 H 1 UNK 0.1237 @BOND 1 1 6 1 2 1 7 1 3 2 6 1 4 2 4 1 5 3 4 ar 6 4 5 ar 7 6 8 1 @MOLECULE FDBF00450_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 1.9570 -0.6250 C.3 1 UNK 0.0848 2 C1 7.3220 -0.1930 -0.8540 C.3 1 UNK 0.2028 3 O 5.3500 -1.3090 -0.1530 O.co2 1 UNK -0.2440 4 C2 6.5590 -1.0590 0.1050 C.2 1 UNK 0.3823 5 O1 7.1670 -1.4920 1.1200 O.co2 1 UNK -0.2440 6 N 7.4480 1.1650 -0.3000 N.3 1 UNK -0.2070 7 C3 5.1890 1.7340 0.4640 C.3 1 UNK -0.0075 8 H 4.2530 2.2360 0.1790 H 1 UNK 0.0327 @BOND 1 1 6 1 2 1 7 1 3 2 6 1 4 2 4 1 5 3 4 ar 6 4 5 ar 7 7 8 1 @MOLECULE FDBF00450_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.3220 -0.1930 -0.8540 C.3 1 UNK 0.1878 2 O 5.3500 -1.3090 -0.1530 O.co2 1 UNK -0.2441 3 C1 6.5590 -1.0590 0.1050 C.2 1 UNK 0.3809 4 O1 7.1670 -1.4920 1.1200 O.co2 1 UNK -0.2441 5 N 7.4480 1.1650 -0.3000 N.3 1 UNK -0.2623 6 C2 5.1890 1.7340 0.4640 C.3 1 UNK -0.0090 7 C3 8.6400 1.8290 -0.8460 C.3 1 UNK 0.0901 8 C4 6.2540 1.9570 -0.6250 C.3 1 UNK 0.0681 9 H 4.2530 2.2360 0.1790 H 1 UNK 0.0327 @BOND 1 1 5 1 2 1 3 1 3 2 3 ar 4 3 4 ar 5 5 7 1 6 5 8 1 7 6 8 1 8 6 9 1 @MOLECULE FDBF00450_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.3220 -0.1930 -0.8540 C.3 1 UNK 0.1875 2 O 5.3500 -1.3090 -0.1530 O.co2 1 UNK -0.2441 3 C1 6.5590 -1.0590 0.1050 C.2 1 UNK 0.3809 4 O1 7.1670 -1.4920 1.1200 O.co2 1 UNK -0.2441 5 N 7.4480 1.1650 -0.3000 N.3 1 UNK -0.2672 6 C2 5.1890 1.7340 0.4640 C.3 1 UNK 0.0188 7 C3 8.6400 1.8290 -0.8460 C.3 1 UNK 0.0464 8 C4 6.2540 1.9570 -0.6250 C.3 1 UNK 0.0723 9 H 9.5320 1.4640 -0.3150 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 3 1 3 2 3 ar 4 3 4 ar 5 5 7 1 6 5 8 1 7 6 8 1 8 7 9 1 @MOLECULE FDBF00450_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9210 0.4120 -0.5450 C.3 1 UNK 0.1542 2 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.2445 3 C1 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.3763 4 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.2445 5 C2 2.4230 1.5070 0.6860 C.3 1 UNK 0.0203 6 C3 1.4040 0.5690 0.0300 C.3 1 UNK 0.0890 7 N 0.0430 0.9260 0.4170 N.3 1 UNK -0.2124 8 H -1.9140 0.3670 -0.0750 H 1 UNK 0.0616 @BOND 1 1 3 1 2 1 8 1 3 1 7 1 4 2 3 ar 5 3 4 ar 6 5 6 1 7 6 7 1 @MOLECULE FDBF00450_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9210 0.4120 -0.5450 C.3 1 UNK 0.2025 2 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.2440 3 C1 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.3822 4 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.2440 5 C2 2.4230 1.5070 0.6860 C.3 1 UNK 0.0142 6 C3 1.4040 0.5690 0.0300 C.3 1 UNK 0.0516 7 N 0.0430 0.9260 0.4170 N.3 1 UNK -0.2124 8 H 1.5450 -0.4720 0.3580 H 1 UNK 0.0499 @BOND 1 1 3 1 2 1 7 1 3 2 3 ar 4 3 4 ar 5 5 6 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF00450_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6300 1.7070 1.3590 C.3 1 UNK 0.1843 2 C1 -0.5860 2.4870 0.9380 C.2 1 UNK 0.3806 3 O -0.6590 3.6960 1.2880 O.co2 1 UNK -0.2441 4 O1 -1.4740 1.8980 0.2640 O.co2 1 UNK -0.2441 5 C2 0.6190 -0.6510 -0.6920 C.3 1 UNK 0.0185 6 C3 1.7870 -0.0210 0.0910 C.3 1 UNK 0.0690 7 N 1.5970 1.4290 0.2790 N.3 1 UNK -0.2880 8 H 1.4200 1.9660 -0.6650 H 1 UNK 0.1237 @BOND 1 1 7 1 2 1 2 1 3 2 4 ar 4 2 3 ar 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF00450_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1050 -0.3030 -0.6540 C.3 1 UNK -0.0075 2 C1 1.7870 -0.0210 0.0910 C.3 1 UNK 0.0848 3 N 1.5970 1.4290 0.2790 N.3 1 UNK -0.2070 4 C2 1.3600 2.1480 -0.9860 C.3 1 UNK 0.2028 5 C3 2.0500 3.4810 -0.9610 C.2 1 UNK 0.3823 6 O 1.8670 4.2330 0.0330 O.co2 1 UNK -0.2440 7 O1 2.7840 3.7790 -1.9400 O.co2 1 UNK -0.2440 8 H 3.9400 0.1680 -0.1150 H 1 UNK 0.0327 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 ar 7 5 6 ar @MOLECULE FDBF00450_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6300 1.7070 1.3590 C.3 1 UNK 0.1843 2 C1 -0.5860 2.4870 0.9380 C.2 1 UNK 0.3806 3 O -0.6590 3.6960 1.2880 O.co2 1 UNK -0.2441 4 O1 -1.4740 1.8980 0.2640 O.co2 1 UNK -0.2441 5 C2 3.1050 -0.3030 -0.6540 C.3 1 UNK 0.0185 6 C3 1.7870 -0.0210 0.0910 C.3 1 UNK 0.0690 7 N 1.5970 1.4290 0.2790 N.3 1 UNK -0.2880 8 H 1.4200 1.9660 -0.6650 H 1 UNK 0.1237 @BOND 1 1 7 1 2 1 2 1 3 2 4 ar 4 2 3 ar 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF00451_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.2810 1.9500 0.8420 O.2 1 UNK -0.2718 2 C 9.8570 1.3310 -0.1220 C.2 1 UNK 0.2575 3 N 10.4140 0.2010 -0.5980 N.am 1 UNK -0.2024 4 C1 11.5900 -0.3370 0.0610 C.3 1 UNK 0.1385 5 N1 7.4480 1.1650 -0.3000 N.3 1 UNK -0.2898 6 C2 5.1890 1.7340 0.4640 C.3 1 UNK 0.0185 7 C3 8.6400 1.8290 -0.8460 C.3 1 UNK 0.1567 8 C4 6.2540 1.9570 -0.6250 C.3 1 UNK 0.0690 9 H 7.3540 0.1500 -0.7140 H 1 UNK 0.1237 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 5 7 1 6 5 9 1 7 5 8 1 8 6 8 1 @MOLECULE FDBF00451_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.2810 1.9500 0.8420 O.2 1 UNK -0.2718 2 C 9.8570 1.3310 -0.1220 C.2 1 UNK 0.2592 3 N 10.4140 0.2010 -0.5980 N.am 1 UNK -0.2023 4 C1 11.5900 -0.3370 0.0610 C.3 1 UNK 0.1385 5 N1 7.4480 1.1650 -0.3000 N.3 1 UNK -0.2089 6 C2 5.1890 1.7340 0.4640 C.3 1 UNK -0.0075 7 C3 8.6400 1.8290 -0.8460 C.3 1 UNK 0.1753 8 C4 6.2540 1.9570 -0.6250 C.3 1 UNK 0.0847 9 H 4.2530 2.2360 0.1790 H 1 UNK 0.0327 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 5 7 1 6 5 8 1 7 6 8 1 8 6 9 1 @MOLECULE FDBF00451_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0650 6.2190 1.5860 C.3 1 UNK 0.1753 2 N 4.8430 5.0370 1.1900 N.3 1 UNK -0.2085 3 O 3.2800 7.1710 -0.4230 O.2 1 UNK -0.2718 4 C1 3.0200 6.4680 0.5390 C.2 1 UNK 0.2588 5 N1 1.8280 5.8730 0.7380 N.am 1 UNK -0.2088 6 C2 5.0700 4.1590 2.3480 C.3 1 UNK 0.0893 7 C3 0.7830 6.0420 -0.2540 C.3 1 UNK 0.0896 8 C4 5.6130 2.7870 1.8950 C.3 1 UNK 0.0203 9 H 0.1400 5.1510 -0.2450 H 1 UNK 0.0558 @BOND 1 1 4 1 2 1 2 1 3 2 6 1 4 3 4 2 5 4 5 am 6 5 7 1 7 6 8 1 8 7 9 1 @MOLECULE FDBF00451_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0650 6.2190 1.5860 C.3 1 UNK 0.1753 2 N 4.8430 5.0370 1.1900 N.3 1 UNK -0.2089 3 O 3.2800 7.1710 -0.4230 O.2 1 UNK -0.2718 4 C1 3.0200 6.4680 0.5390 C.2 1 UNK 0.2592 5 N1 1.8280 5.8730 0.7380 N.am 1 UNK -0.2023 6 C2 5.0700 4.1590 2.3480 C.3 1 UNK 0.0847 7 C3 0.7830 6.0420 -0.2540 C.3 1 UNK 0.1385 8 C4 5.6130 2.7870 1.8950 C.3 1 UNK -0.0075 9 H 5.4000 2.6140 0.8300 H 1 UNK 0.0327 @BOND 1 1 4 1 2 1 2 1 3 2 6 1 4 3 4 2 5 4 5 am 6 5 7 1 7 6 8 1 8 8 9 1 @MOLECULE FDBF00454_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3480 0.0110 0.0160 O.3 1 UNK -0.3346 2 C 1.6690 0.5810 0.0670 C.3 1 UNK 0.1870 3 O1 1.5670 2.0050 0.2380 O.3 1 UNK -0.3317 4 C1 0.1940 2.3040 -0.0190 C.3 1 UNK 0.1737 5 C2 -0.5190 1.0610 0.4510 C.3 1 UNK 0.1430 6 C3 2.4340 -0.0020 1.2580 C.3 1 UNK 0.0562 7 C4 2.7200 -1.4920 1.0860 C.3 1 UNK 0.0050 8 C5 3.4380 -1.7760 -0.2310 C.3 1 UNK 0.0003 9 C6 2.6760 -1.2100 -1.4250 C.3 1 UNK 0.0050 10 C7 2.3880 0.2800 -1.2520 C.3 1 UNK 0.0562 11 C8 -1.9030 0.8870 -0.1380 C.3 1 UNK 0.0060 12 H -2.3490 -0.0370 0.2590 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 5 1 3 2 10 1 4 2 3 1 5 2 6 1 6 3 4 1 7 4 5 1 8 5 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF00454_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3480 0.0110 0.0160 O.3 1 UNK -0.3384 2 C 1.6690 0.5810 0.0670 C.3 1 UNK 0.1867 3 O1 1.5670 2.0050 0.2380 O.3 1 UNK -0.3321 4 C1 0.1940 2.3040 -0.0190 C.3 1 UNK 0.1697 5 C2 -0.5190 1.0610 0.4510 C.3 1 UNK 0.1258 6 C3 2.4340 -0.0020 1.2580 C.3 1 UNK 0.0562 7 C4 2.7200 -1.4920 1.0860 C.3 1 UNK 0.0050 8 C5 3.4380 -1.7760 -0.2310 C.3 1 UNK 0.0003 9 C6 2.6760 -1.2100 -1.4250 C.3 1 UNK 0.0050 10 C7 2.3880 0.2800 -1.2520 C.3 1 UNK 0.0562 11 H -1.5250 0.9340 0.0230 H 1 UNK 0.0655 @BOND 1 1 2 1 2 1 5 1 3 2 10 1 4 2 3 1 5 2 6 1 6 3 4 1 7 4 5 1 8 5 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF00456_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9930 0.4660 -0.9470 C.3 1 UNK 0.0175 2 O -3.6450 0.4840 0.7830 O.3 1 UNK -0.4525 3 C1 -3.1830 -0.2780 -0.3530 C.3 1 UNK 0.1672 4 C2 -4.2750 -0.4860 -1.3920 C.3 1 UNK 0.0767 5 C3 -5.4950 -1.0900 -0.7220 C.3 1 UNK 0.1667 6 O1 -5.1940 -2.3790 -0.1950 O.3 1 UNK -0.2224 7 C4 -5.9690 -0.1940 0.4050 C.3 1 UNK 0.1424 8 C5 -4.8820 0.3310 1.3110 C.2 1 UNK 0.3195 9 O2 -5.1380 0.7140 2.4510 O.2 1 UNK -0.2500 10 H -1.1940 0.5910 -0.2030 H 1 UNK 0.0349 @BOND 1 1 3 1 2 1 10 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 8 1 10 8 9 2 @MOLECULE FDBF00460_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9930 0.4660 -0.9470 C.3 1 UNK 0.0392 2 C1 -0.8860 0.6400 0.0840 C.3 1 UNK -0.0227 3 O -3.6450 0.4840 0.7830 O.3 1 UNK -0.4521 4 C2 -3.1830 -0.2780 -0.3530 C.3 1 UNK 0.1711 5 C3 -4.2750 -0.4860 -1.3920 C.3 1 UNK 0.0770 6 C4 -5.4950 -1.0900 -0.7220 C.3 1 UNK 0.1667 7 O1 -5.1940 -2.3790 -0.1950 O.3 1 UNK -0.2224 8 C5 -5.9690 -0.1940 0.4050 C.3 1 UNK 0.1424 9 C6 -4.8820 0.3310 1.3110 C.2 1 UNK 0.3195 10 O2 -5.1380 0.7140 2.4510 O.2 1 UNK -0.2500 11 H -0.0200 1.1610 -0.3500 H 1 UNK 0.0314 @BOND 1 1 4 1 2 1 2 1 3 2 11 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 1 10 8 9 1 11 9 10 2 @MOLECULE FDBF00461_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8860 0.6400 0.0840 C.3 1 UNK -0.0256 2 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4444 3 C1 2.4290 -2.1300 0.4400 C.2 1 UNK 0.4180 4 O1 2.6190 -2.4730 1.5990 O.2 1 UNK -0.2376 5 C2 1.5240 1.4650 0.4640 C.3 1 UNK 0.0621 6 C3 0.3210 1.3660 -0.5210 C.3 1 UNK 0.0073 7 C4 -0.0710 2.7670 -1.0760 C.3 1 UNK 0.0221 8 C5 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0268 9 C6 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0091 10 C7 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0236 11 C8 3.9810 1.8650 0.0810 C.2 1 UNK -0.0305 12 C9 4.4120 0.7940 1.0470 C.3 1 UNK 0.0253 13 C10 3.2400 0.2200 1.8630 C.3 1 UNK 0.0483 14 C11 1.9410 0.1010 1.0610 C.3 1 UNK 0.1736 15 C12 5.1880 -0.2960 0.3040 C.3 1 UNK 0.0048 16 C13 -0.8660 3.6390 -0.0990 C.3 1 UNK 0.0047 17 H -1.6860 0.5140 -0.6610 H 1 UNK 0.0313 @BOND 1 1 17 1 2 1 6 1 3 2 3 1 4 2 14 1 5 3 4 2 6 5 6 1 7 5 10 1 8 5 14 1 9 6 7 1 10 7 8 1 11 7 16 1 12 8 9 2 13 9 10 1 14 10 11 2 15 11 12 1 16 12 15 1 17 12 13 1 18 13 14 1 @MOLECULE FDBF00461_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8860 0.6400 0.0840 C.3 1 UNK 0.0008 2 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4546 3 C1 2.4290 -2.1300 0.4400 C.2 1 UNK 0.2949 4 O1 2.6190 -2.4730 1.5990 O.2 1 UNK -0.2546 5 C2 1.5240 1.4650 0.4640 C.3 1 UNK 0.0624 6 C3 0.3210 1.3660 -0.5210 C.3 1 UNK 0.0115 7 C4 -0.0710 2.7670 -1.0760 C.3 1 UNK 0.0224 8 C5 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0268 9 C6 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0091 10 C7 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0236 11 C8 3.9810 1.8650 0.0810 C.2 1 UNK -0.0305 12 C9 4.4120 0.7940 1.0470 C.3 1 UNK 0.0253 13 C10 3.2400 0.2200 1.8630 C.3 1 UNK 0.0483 14 C11 1.9410 0.1010 1.0610 C.3 1 UNK 0.1728 15 C12 5.1880 -0.2960 0.3040 C.3 1 UNK 0.0048 16 C13 -0.8660 3.6390 -0.0990 C.3 1 UNK 0.0047 17 H 2.5330 -2.7920 -0.4330 H 1 UNK 0.1512 @BOND 1 1 6 1 2 2 3 1 3 2 14 1 4 3 17 1 5 3 4 2 6 5 6 1 7 5 10 1 8 5 14 1 9 6 7 1 10 7 8 1 11 7 16 1 12 8 9 2 13 9 10 1 14 10 11 2 15 11 12 1 16 12 15 1 17 12 13 1 18 13 14 1 @MOLECULE FDBF00461_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9930 0.4660 -0.9470 C.3 1 UNK -0.0264 2 C1 -0.8860 0.6400 0.0840 C.3 1 UNK -0.0038 3 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4444 4 C2 2.4290 -2.1300 0.4400 C.2 1 UNK 0.4180 5 O1 2.6190 -2.4730 1.5990 O.2 1 UNK -0.2376 6 C3 1.5240 1.4650 0.4640 C.3 1 UNK 0.0624 7 C4 0.3210 1.3660 -0.5210 C.3 1 UNK 0.0112 8 C5 -0.0710 2.7670 -1.0760 C.3 1 UNK 0.0224 9 C6 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0268 10 C7 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0091 11 C8 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0236 12 C9 3.9810 1.8650 0.0810 C.2 1 UNK -0.0305 13 C10 4.4120 0.7940 1.0470 C.3 1 UNK 0.0253 14 C11 3.2400 0.2200 1.8630 C.3 1 UNK 0.0483 15 C12 1.9410 0.1010 1.0610 C.3 1 UNK 0.1736 16 C13 5.1880 -0.2960 0.3040 C.3 1 UNK 0.0048 17 C14 -0.8660 3.6390 -0.0990 C.3 1 UNK 0.0047 18 H -2.8520 -0.0710 -0.5180 H 1 UNK 0.0313 @BOND 1 1 18 1 2 1 2 1 3 2 7 1 4 3 4 1 5 3 15 1 6 4 5 2 7 6 7 1 8 6 11 1 9 6 15 1 10 7 8 1 11 8 9 1 12 8 17 1 13 9 10 2 14 10 11 1 15 11 12 2 16 12 13 1 17 13 16 1 18 13 14 1 19 14 15 1 @MOLECULE FDBF00461_H_4 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9930 0.4660 -0.9470 C.3 1 UNK 0.0000 2 C1 -0.8860 0.6400 0.0840 C.3 1 UNK 0.0008 3 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4546 4 C2 2.4290 -2.1300 0.4400 C.2 1 UNK 0.2949 5 O1 2.6190 -2.4730 1.5990 O.2 1 UNK -0.2546 6 C3 1.5240 1.4650 0.4640 C.3 1 UNK 0.0624 7 C4 0.3210 1.3660 -0.5210 C.3 1 UNK 0.0115 8 C5 -0.0710 2.7670 -1.0760 C.3 1 UNK 0.0224 9 C6 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0268 10 C7 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0091 11 C8 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0236 12 C9 3.9810 1.8650 0.0810 C.2 1 UNK -0.0305 13 C10 4.4120 0.7940 1.0470 C.3 1 UNK 0.0253 14 C11 3.2400 0.2200 1.8630 C.3 1 UNK 0.0483 15 C12 1.9410 0.1010 1.0610 C.3 1 UNK 0.1728 16 C13 5.1880 -0.2960 0.3040 C.3 1 UNK 0.0048 17 C14 -0.8660 3.6390 -0.0990 C.3 1 UNK 0.0047 18 H 2.5330 -2.7920 -0.4330 H 1 UNK 0.1512 @BOND 1 1 2 1 2 2 7 1 3 3 4 1 4 3 15 1 5 4 18 1 6 4 5 2 7 6 7 1 8 6 11 1 9 6 15 1 10 7 8 1 11 8 9 1 12 8 17 1 13 9 10 2 14 10 11 1 15 11 12 2 16 12 13 1 17 13 16 1 18 13 14 1 19 14 15 1 @MOLECULE FDBF00461_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4444 2 C 2.4290 -2.1300 0.4400 C.2 1 UNK 0.4180 3 O1 2.6190 -2.4730 1.5990 O.2 1 UNK -0.2376 4 C1 1.5240 1.4650 0.4640 C.3 1 UNK 0.0585 5 C2 0.3210 1.3660 -0.5210 C.3 1 UNK -0.0109 6 C3 -0.0710 2.7670 -1.0760 C.3 1 UNK 0.0185 7 C4 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0271 8 C5 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0091 9 C6 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0239 10 C7 3.9810 1.8650 0.0810 C.2 1 UNK -0.0305 11 C8 4.4120 0.7940 1.0470 C.3 1 UNK 0.0253 12 C9 3.2400 0.2200 1.8630 C.3 1 UNK 0.0483 13 C10 1.9410 0.1010 1.0610 C.3 1 UNK 0.1733 14 C11 5.1880 -0.2960 0.3040 C.3 1 UNK 0.0048 15 C12 -0.8660 3.6390 -0.0990 C.3 1 UNK 0.0044 16 H -0.5450 0.8450 -0.0870 H 1 UNK 0.0323 @BOND 1 1 2 1 2 1 13 1 3 2 3 2 4 4 5 1 5 4 9 1 6 4 13 1 7 5 6 1 8 5 16 1 9 6 7 1 10 6 15 1 11 7 8 2 12 8 9 1 13 9 10 2 14 10 11 1 15 11 14 1 16 11 12 1 17 12 13 1 @MOLECULE FDBF00461_H_6 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4546 2 C 2.4290 -2.1300 0.4400 C.2 1 UNK 0.2949 3 O1 2.6190 -2.4730 1.5990 O.2 1 UNK -0.2546 4 C1 1.5240 1.4650 0.4640 C.3 1 UNK 0.0624 5 C2 0.3210 1.3660 -0.5210 C.3 1 UNK 0.0123 6 C3 -0.0710 2.7670 -1.0760 C.3 1 UNK 0.0225 7 C4 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0268 8 C5 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0091 9 C6 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0236 10 C7 3.9810 1.8650 0.0810 C.2 1 UNK -0.0305 11 C8 4.4120 0.7940 1.0470 C.3 1 UNK 0.0253 12 C9 3.2400 0.2200 1.8630 C.3 1 UNK 0.0483 13 C10 1.9410 0.1010 1.0610 C.3 1 UNK 0.1728 14 C11 5.1880 -0.2960 0.3040 C.3 1 UNK 0.0048 15 C12 -0.8660 3.6390 -0.0990 C.3 1 UNK 0.0047 16 H 2.5330 -2.7920 -0.4330 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 13 1 3 2 16 1 4 2 3 2 5 4 5 1 6 4 9 1 7 4 13 1 8 5 6 1 9 6 7 1 10 6 15 1 11 7 8 2 12 8 9 1 13 9 10 2 14 10 11 1 15 11 14 1 16 11 12 1 17 12 13 1 @MOLECULE FDBF00462_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6450 0.4840 0.7830 O.3 1 UNK -0.4564 2 C -3.1830 -0.2780 -0.3530 C.3 1 UNK 0.1503 3 C1 -4.2750 -0.4860 -1.3920 C.3 1 UNK 0.0727 4 C2 -5.4950 -1.0900 -0.7220 C.3 1 UNK 0.1664 5 O1 -5.1940 -2.3790 -0.1950 O.3 1 UNK -0.2224 6 C3 -5.9690 -0.1940 0.4050 C.3 1 UNK 0.1424 7 C4 -4.8820 0.3310 1.3110 C.2 1 UNK 0.3192 8 O2 -5.1380 0.7140 2.4510 O.2 1 UNK -0.2500 9 H -2.3240 0.2590 -0.7820 H 1 UNK 0.0779 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 9 7 8 2 @MOLECULE FDBF00463_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.9370 -1.8720 0.2900 Cl 1 UNK -0.0714 2 C -1.7420 -0.2790 -0.4720 C.3 1 UNK 0.2962 3 F -2.7500 0.5310 -0.0510 F 1 UNK -0.2137 4 F1 -0.3320 1.5740 -0.6930 F 1 UNK -0.2042 5 C1 -0.4220 0.3580 -0.0970 C.3 1 UNK 0.2908 6 F2 -0.3490 0.5510 1.2410 F 1 UNK -0.2042 7 H 0.4240 -0.2600 -0.4330 H 1 UNK 0.1067 @BOND 1 1 2 1 2 2 5 1 3 2 3 1 4 4 5 1 5 5 7 1 6 5 6 1 @MOLECULE FDBF00465_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6720 -0.4410 -0.5310 O.3 1 UNK -0.3325 2 Cl -1.9370 -1.8720 0.2900 Cl 1 UNK -0.0684 3 C -1.7420 -0.2790 -0.4720 C.3 1 UNK 0.3287 4 F -2.7500 0.5310 -0.0510 F 1 UNK -0.2102 5 F1 -0.3320 1.5740 -0.6930 F 1 UNK -0.1703 6 C1 -0.4220 0.3580 -0.0970 C.3 1 UNK 0.4072 7 F2 -0.3490 0.5510 1.2410 F 1 UNK -0.1703 8 H 1.6480 -0.0020 -0.2730 H 1 UNK 0.2158 @BOND 1 1 8 1 2 1 6 1 3 2 3 1 4 3 6 1 5 3 4 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF00466_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.9370 -1.8720 0.2900 Cl 1 UNK -0.0808 2 C -1.7420 -0.2790 -0.4720 C.3 1 UNK 0.2182 3 F -2.7500 0.5310 -0.0510 F 1 UNK -0.2240 4 H -0.7820 0.1840 -0.2000 H 1 UNK 0.0866 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 @MOLECULE FDBF00467_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.3150 -0.7120 -0.9970 N.ar 1 UNK -0.2184 2 N1 -6.4660 -0.3290 -1.5660 N.ar 1 UNK -0.0434 3 N2 -6.1800 0.8050 -2.1920 N.ar 1 UNK -0.0233 4 N3 -4.8560 1.1420 -2.0230 N.ar 1 UNK -0.1169 5 C -4.3860 0.1940 -1.2960 C.ar 1 UNK 0.1390 6 C1 -5.2530 -1.9250 -0.2220 C.3 1 UNK 0.1566 7 H -3.3480 0.1070 -0.9430 H 1 UNK 0.1063 @BOND 1 1 2 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 7 1 @MOLECULE FDBF00467_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.0040 1.3820 0.3410 N.ar 1 UNK -0.2152 2 N1 7.1990 0.8870 0.6480 N.ar 1 UNK -0.0431 3 N2 8.0340 1.5230 -0.1650 N.ar 1 UNK -0.0226 4 N3 7.3580 2.4100 -0.9720 N.ar 1 UNK -0.1048 5 C 6.0930 2.3020 -0.6360 C.ar 1 UNK 0.2212 6 C1 4.8060 0.9210 1.0350 C.3 1 UNK 0.1056 7 H 4.3330 0.0590 0.5410 H 1 UNK 0.0590 @BOND 1 1 5 ar 2 1 2 ar 3 1 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF00468_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.3150 -0.7120 -0.9970 N.ar 1 UNK -0.2205 2 N1 -6.4660 -0.3290 -1.5660 N.ar 1 UNK -0.0434 3 N2 -6.1800 0.8050 -2.1920 N.ar 1 UNK -0.0233 4 N3 -4.8560 1.1420 -2.0230 N.ar 1 UNK -0.1169 5 C -4.3860 0.1940 -1.2960 C.ar 1 UNK 0.1389 6 C1 -5.5620 -1.6780 1.2510 C.3 1 UNK 0.0285 7 C2 -5.2530 -1.9250 -0.2220 C.3 1 UNK 0.1303 8 H -3.3480 0.1070 -0.9430 H 1 UNK 0.1063 @BOND 1 1 2 ar 2 1 5 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 8 1 8 6 7 1 @MOLECULE FDBF00468_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.3150 -0.7120 -0.9970 N.ar 1 UNK -0.2112 2 N1 -6.4660 -0.3290 -1.5660 N.ar 1 UNK -0.0428 3 N2 -6.1800 0.8050 -2.1920 N.ar 1 UNK -0.0226 4 N3 -4.8560 1.1420 -2.0230 N.ar 1 UNK -0.1048 5 C -4.3860 0.1940 -1.2960 C.ar 1 UNK 0.2215 6 C1 -5.5620 -1.6780 1.2510 C.3 1 UNK 0.0002 7 C2 -5.2530 -1.9250 -0.2220 C.3 1 UNK 0.1265 8 H -5.5260 -2.6240 1.8110 H 1 UNK 0.0333 @BOND 1 1 2 ar 2 1 5 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 8 6 8 1 @MOLECULE FDBF00468_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9180 0.2070 0.7070 C.3 1 UNK 0.1341 2 C1 -8.2120 -1.2460 1.0180 C.3 1 UNK 0.0286 3 O -5.0470 0.6060 1.6600 O.2 1 UNK -0.2432 4 C2 -5.4020 0.5310 0.4950 C.ar 1 UNK 0.3652 5 N -4.6300 0.6050 -0.6540 N.ar 1 UNK -0.1861 6 N1 -5.4300 0.4730 -1.7550 N.ar 1 UNK -0.0424 7 N2 -6.6330 0.3250 -1.3780 N.ar 1 UNK -0.0421 8 N3 -6.6800 0.3520 -0.0120 N.ar 1 UNK -0.1818 9 C3 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.1086 10 H -2.6760 -0.1740 -0.6660 H 1 UNK 0.0591 @BOND 1 1 8 1 2 1 2 1 3 3 4 2 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 5 9 1 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF00468_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9180 0.2070 0.7070 C.3 1 UNK 0.1341 2 C1 -8.2120 -1.2460 1.0180 C.3 1 UNK 0.0286 3 O -5.0470 0.6060 1.6600 O.2 1 UNK -0.2432 4 C2 -5.4020 0.5310 0.4950 C.ar 1 UNK 0.3655 5 N -4.6300 0.6050 -0.6540 N.ar 1 UNK -0.1821 6 N1 -5.4300 0.4730 -1.7550 N.ar 1 UNK -0.0421 7 N2 -6.6330 0.3250 -1.3780 N.ar 1 UNK -0.0421 8 N3 -6.6800 0.3520 -0.0120 N.ar 1 UNK -0.1818 9 C3 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0003 10 C4 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.1295 11 H -1.3860 -0.3850 -0.7050 H 1 UNK 0.0333 @BOND 1 1 8 1 2 1 2 1 3 3 4 2 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 9 11 1 11 9 10 1 @MOLECULE FDBF00471_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.3450 4.4950 -1.1790 Cl 1 UNK -0.0822 2 C 0.3990 3.0610 -0.5890 C.ar 1 UNK 0.0578 3 C1 -0.2280 1.8290 -0.7490 C.ar 1 UNK 0.0135 4 C2 0.3710 0.6530 -0.2620 C.ar 1 UNK 0.0240 5 C3 1.6370 0.6970 0.3550 C.ar 1 UNK 0.0549 6 N 2.3240 -0.4770 0.8190 N.am 1 UNK -0.2531 7 C4 2.2220 -1.7380 0.2140 C.2 1 UNK 0.2839 8 O 2.7440 -2.7600 0.6710 O.2 1 UNK -0.2695 9 C5 1.4770 -1.7880 -1.1120 C.3 1 UNK 0.3305 10 O1 1.8790 -2.9810 -1.7820 O.3 1 UNK -0.1858 11 N1 0.0670 -1.7320 -0.7640 N.2 1 UNK -0.2414 12 C6 -0.4210 -0.6060 -0.3700 C.2 1 UNK 0.0357 13 C7 3.2360 -0.3330 1.9540 C.3 1 UNK 0.1202 14 C8 2.2330 1.9620 0.5310 C.ar 1 UNK 0.0158 15 C9 1.6240 3.1280 0.0620 C.ar 1 UNK 0.0127 16 H -1.4850 -0.5920 -0.0880 H 1 UNK 0.0833 @BOND 1 1 2 1 2 2 3 ar 3 2 15 ar 4 3 4 ar 5 4 12 1 6 4 5 ar 7 5 14 ar 8 5 6 1 9 6 7 am 10 6 13 1 11 7 9 1 12 7 8 2 13 9 10 1 14 9 11 1 15 11 12 2 16 12 16 1 17 14 15 ar @MOLECULE FDBF00471_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.4960 -4.8560 0.8180 Cl 1 UNK -0.0822 2 C 0.2760 -3.3330 0.6030 C.ar 1 UNK 0.0578 3 C1 -0.4480 -2.1550 0.7560 C.ar 1 UNK 0.0142 4 C2 0.1740 -0.9060 0.5740 C.ar 1 UNK 0.0333 5 C3 1.5500 -0.8270 0.2790 C.ar 1 UNK 0.0551 6 N 2.2520 0.4190 0.1410 N.am 1 UNK -0.2591 7 C4 1.9320 1.5850 0.8520 C.2 1 UNK 0.2836 8 O 2.4820 2.6740 0.6610 O.2 1 UNK -0.2696 9 C5 0.8950 1.4350 1.9550 C.3 1 UNK 0.3310 10 O1 1.0530 2.5400 2.8420 O.3 1 UNK -0.1858 11 N1 -0.3880 1.3810 1.2740 N.2 1 UNK -0.2314 12 C6 -0.6980 0.3020 0.6390 C.2 1 UNK 0.0976 13 C7 2.2480 -2.0380 0.1000 C.ar 1 UNK 0.0158 14 C8 1.6200 -3.2750 0.2640 C.ar 1 UNK 0.0127 15 C9 3.4120 0.4560 -0.7500 C.3 1 UNK 0.0727 16 H 3.1460 0.2470 -1.7960 H 1 UNK 0.0543 @BOND 1 1 2 1 2 2 14 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 12 1 7 5 13 ar 8 5 6 1 9 6 15 1 10 6 7 am 11 7 8 2 12 7 9 1 13 9 11 1 14 9 10 1 15 11 12 2 16 13 14 ar 17 15 16 1 @MOLECULE FDBF00472_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.8500 2.7700 0.1950 Cl 1 UNK -0.0828 2 C -1.7030 1.4890 0.0350 C.ar 1 UNK 0.0513 3 C1 -0.3440 1.8200 0.0180 C.ar 1 UNK 0.0283 4 C2 0.6480 0.8350 -0.1130 C.ar 1 UNK 0.0862 5 N 1.9820 1.2200 -0.0770 N.pl3 1 UNK -0.2187 6 C3 3.0790 0.2730 -0.2100 C.3 1 UNK 0.1872 7 N1 2.7680 -1.0680 0.4020 N.3 1 UNK -0.1344 8 S 1.3930 -1.8020 -0.3690 S.O2 1 UNK 0.0660 9 O 0.9370 -2.9280 0.4210 O.2 1 UNK -0.1527 10 O1 1.6480 -1.9360 -1.7910 O.2 1 UNK -0.1527 11 C4 0.2110 -0.4970 -0.2110 C.ar 1 UNK 0.1365 12 C5 -1.1420 -0.8430 -0.1900 C.ar 1 UNK 0.0137 13 C6 -2.1000 0.1590 -0.0680 C.ar 1 UNK -0.0330 14 C7 2.7600 -1.0710 1.8950 C.3 1 UNK 0.1168 15 Cl1 4.7820 2.3560 -0.5200 Cl 1 UNK -0.1102 16 C8 4.3600 0.8760 0.3590 C.3 1 UNK 0.1346 17 H -3.1590 -0.1380 -0.0560 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 13 ar 3 2 3 ar 4 3 4 ar 5 4 11 ar 6 4 5 1 7 5 6 1 8 6 16 1 9 6 7 1 10 7 8 1 11 7 14 1 12 8 10 2 13 8 11 1 14 8 9 2 15 11 12 ar 16 12 13 ar 17 13 17 1 18 15 16 1 @MOLECULE FDBF00473_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.8500 2.7700 0.1950 Cl 1 UNK -0.0828 2 C -1.7030 1.4890 0.0350 C.ar 1 UNK 0.0513 3 C1 -0.3440 1.8200 0.0180 C.ar 1 UNK 0.0283 4 C2 0.6480 0.8350 -0.1130 C.ar 1 UNK 0.0863 5 N 1.9820 1.2200 -0.0770 N.pl3 1 UNK -0.2167 6 C3 3.0790 0.2730 -0.2100 C.3 1 UNK 0.2074 7 N1 2.7680 -1.0680 0.4020 N.3 1 UNK -0.1324 8 S 1.3930 -1.8020 -0.3690 S.O2 1 UNK 0.0660 9 O 0.9370 -2.9280 0.4210 O.2 1 UNK -0.1527 10 O1 1.6480 -1.9360 -1.7910 O.2 1 UNK -0.1527 11 C4 0.2110 -0.4970 -0.2110 C.ar 1 UNK 0.1365 12 C5 -1.1420 -0.8430 -0.1900 C.ar 1 UNK 0.0137 13 C6 -2.1000 0.1590 -0.0680 C.ar 1 UNK -0.0330 14 C7 2.7600 -1.0710 1.8950 C.3 1 UNK 0.1169 15 H -3.1590 -0.1380 -0.0560 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 13 ar 3 2 3 ar 4 3 4 ar 5 4 11 ar 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 14 1 11 8 10 2 12 8 11 1 13 8 9 2 14 11 12 ar 15 12 13 ar 16 13 15 1 @MOLECULE FDBF00473_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.8500 2.7700 0.1950 Cl 1 UNK -0.0822 2 C -1.7030 1.4890 0.0350 C.ar 1 UNK 0.0590 3 C1 -0.3440 1.8200 0.0180 C.ar 1 UNK 0.0289 4 C2 0.6480 0.8350 -0.1130 C.ar 1 UNK 0.0859 5 N 1.9820 1.2200 -0.0770 N.pl3 1 UNK -0.2243 6 C3 3.0790 0.2730 -0.2100 C.3 1 UNK 0.1497 7 N1 2.7680 -1.0680 0.4020 N.3 1 UNK -0.1394 8 S 1.3930 -1.8020 -0.3690 S.O2 1 UNK 0.0657 9 O 0.9370 -2.9280 0.4210 O.2 1 UNK -0.1527 10 O1 1.6480 -1.9360 -1.7910 O.2 1 UNK -0.1527 11 C4 0.2110 -0.4970 -0.2110 C.ar 1 UNK 0.1370 12 C5 -1.1420 -0.8430 -0.1900 C.ar 1 UNK 0.0221 13 C6 -2.1000 0.1590 -0.0680 C.ar 1 UNK 0.0129 14 C7 2.7600 -1.0710 1.8950 C.3 1 UNK 0.1165 15 H 4.0030 0.7080 0.2000 H 1 UNK 0.0736 @BOND 1 1 2 1 2 2 13 ar 3 2 3 ar 4 3 4 ar 5 4 11 ar 6 4 5 1 7 5 6 1 8 6 15 1 9 6 7 1 10 7 8 1 11 7 14 1 12 8 10 2 13 8 11 1 14 8 9 2 15 11 12 ar 16 12 13 ar @MOLECULE FDBF00475_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6990 1.3220 0.7140 C.ar 1 UNK -0.0241 2 C1 0.9300 2.0800 1.8500 C.ar 1 UNK -0.0045 3 C2 0.7990 3.4680 1.7830 C.ar 1 UNK -0.0003 4 C3 0.4390 4.0770 0.5810 C.ar 1 UNK -0.0000 5 C4 0.2090 3.2990 -0.5540 C.ar 1 UNK -0.0003 6 C5 0.3400 1.9120 -0.4870 C.ar 1 UNK -0.0045 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.0288 8 O 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3532 9 C7 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1326 10 C8 2.3630 -2.1660 0.4960 C.3 1 UNK 0.1182 11 N 3.7120 -2.5870 0.1120 N.3 1 UNK -0.2128 12 C9 4.0520 -2.0530 -1.2070 C.3 1 UNK 0.1208 13 C10 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.1608 14 H 0.1330 -0.6450 0.0850 H 1 UNK 0.0386 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 7 9 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF00477_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1767 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.2293 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK 0.0452 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK 0.0035 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK 0.0033 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK 0.0402 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.1807 8 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.2833 9 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4767 10 H 1.8640 -0.5120 0.5530 H 1 UNK 0.0811 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 9 1 10 7 10 1 @MOLECULE FDBF00477_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8160 -0.0370 -0.2800 O.3 1 UNK -0.5029 2 C -4.4220 -1.2520 0.2140 C.ar 1 UNK 0.1677 3 C1 -3.4270 -1.9890 -0.4270 C.ar 1 UNK 0.1721 4 C2 -3.0350 -3.2250 0.0860 C.ar 1 UNK 0.0400 5 C3 -3.6390 -3.7250 1.2400 C.ar 1 UNK 0.0033 6 C4 -4.6340 -2.9880 1.8810 C.ar 1 UNK 0.0033 7 C5 -5.0260 -1.7510 1.3680 C.ar 1 UNK 0.0398 8 O1 -2.8290 -1.5110 -1.5540 O.3 1 UNK -0.4684 9 C6 -1.8200 -2.3260 -2.1480 C.3 1 UNK 0.2526 10 H -4.6910 0.8310 0.3850 H 1 UNK 0.2923 @BOND 1 1 2 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00477_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8870 -0.1710 -0.7490 O.3 1 UNK -0.5029 2 O1 2.8940 -1.9850 -0.1070 O.3 1 UNK -0.4684 3 C 2.3870 -2.6600 1.0260 C.3 1 UNK 0.2526 4 C1 2.0910 0.2600 -0.3340 C.ar 1 UNK 0.1677 5 C2 3.1140 -0.6450 -0.0060 C.ar 1 UNK 0.1721 6 C3 4.3590 -0.1850 0.4240 C.ar 1 UNK 0.0400 7 C4 4.5960 1.1850 0.5320 C.ar 1 UNK 0.0033 8 C5 3.5900 2.0960 0.2100 C.ar 1 UNK 0.0033 9 C6 2.3450 1.6360 -0.2200 C.ar 1 UNK 0.0398 10 H 0.0040 0.4450 -0.5250 H 1 UNK 0.2923 @BOND 1 1 10 1 2 1 4 1 3 2 5 1 4 2 3 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00477_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.1830 -6.1200 -1.9250 O.3 1 UNK -0.2840 2 C 9.2410 -5.4580 -1.1460 C.ar 1 UNK 0.2215 3 C1 8.9150 -5.9530 0.1200 C.ar 1 UNK 0.1767 4 C2 7.9710 -5.2790 0.9020 C.ar 1 UNK 0.0402 5 C3 7.3480 -4.1250 0.4230 C.ar 1 UNK 0.0027 6 C4 7.6750 -3.6450 -0.8470 C.ar 1 UNK -0.0050 7 C5 8.6260 -4.3020 -1.6330 C.ar 1 UNK -0.0029 8 O1 9.5370 -7.1130 0.5860 O.3 1 UNK -0.4682 9 C6 9.1050 -7.5590 1.8780 C.3 1 UNK 0.2526 10 H 8.8960 -3.9210 -2.6300 H 1 UNK 0.0663 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 8 9 1 @MOLECULE FDBF00477_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.1830 -6.1200 -1.9250 O.3 1 UNK -0.2833 2 C 9.2410 -5.4580 -1.1460 C.ar 1 UNK 0.2292 3 C1 8.9150 -5.9530 0.1200 C.ar 1 UNK 0.1768 4 C2 7.9710 -5.2790 0.9020 C.ar 1 UNK 0.0319 5 C3 7.3480 -4.1250 0.4230 C.ar 1 UNK -0.0418 6 C4 7.6750 -3.6450 -0.8470 C.ar 1 UNK -0.0048 7 C5 8.6260 -4.3020 -1.6330 C.ar 1 UNK 0.0446 8 O1 9.5370 -7.1130 0.5860 O.3 1 UNK -0.4682 9 C6 9.1050 -7.5590 1.8780 C.3 1 UNK 0.2526 10 H 6.6090 -3.6150 1.0590 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00477_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1910 -0.0390 -2.1500 O.3 1 UNK -0.2833 2 C -3.6050 0.0490 -0.9230 C.ar 1 UNK 0.2287 3 C1 -2.2210 0.1990 -0.8330 C.ar 1 UNK 0.0369 4 C2 -1.6100 0.2880 0.4170 C.ar 1 UNK -0.0417 5 C3 -2.3810 0.2280 1.5770 C.ar 1 UNK -0.0050 6 C4 -3.7650 0.0780 1.4870 C.ar 1 UNK 0.0396 7 C5 -4.3770 -0.0110 0.2370 C.ar 1 UNK 0.1773 8 O1 -5.7290 -0.1580 0.1620 O.3 1 UNK -0.4682 9 C6 -6.2360 -1.4910 0.1510 C.3 1 UNK 0.2526 10 H -0.5180 0.4070 0.4880 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF00478_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9660 -0.0070 -2.5080 C.3 1 UNK 0.2057 2 C1 -2.1880 0.5500 -3.6810 C.3 1 UNK 0.0512 3 C2 -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1677 4 C3 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.1719 5 C4 -3.7210 -0.7480 0.2670 C.ar 1 UNK 0.0400 6 C5 -3.8690 -1.6080 1.3550 C.ar 1 UNK 0.0033 7 C6 -2.7450 -2.1890 1.9430 C.ar 1 UNK 0.0033 8 C7 -1.4730 -1.9090 1.4430 C.ar 1 UNK 0.0398 9 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.4724 10 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.5029 11 H 0.6310 -0.3190 0.5780 H 1 UNK 0.2923 @BOND 1 1 2 1 2 1 9 1 3 3 4 ar 4 3 10 1 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 10 11 1 @MOLECULE FDBF00478_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9340 -1.8820 -0.4530 C.3 1 UNK 0.2010 2 C1 -1.4920 -1.5350 -0.1190 C.3 1 UNK 0.0211 3 O -3.7760 -1.3660 0.5700 O.3 1 UNK -0.4726 4 O1 -4.6290 1.2610 0.9170 O.3 1 UNK -0.2833 5 C2 -5.0390 -0.9850 0.1970 C.ar 1 UNK 0.1772 6 C3 -5.4630 0.3320 0.3730 C.ar 1 UNK 0.2293 7 C4 -6.7500 0.7070 -0.0110 C.ar 1 UNK 0.0452 8 C5 -7.6140 -0.2350 -0.5710 C.ar 1 UNK 0.0035 9 C6 -7.1890 -1.5520 -0.7470 C.ar 1 UNK 0.0033 10 C7 -5.9020 -1.9270 -0.3630 C.ar 1 UNK 0.0402 11 H -1.3570 -0.4440 -0.0680 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 3 1 3 2 11 1 4 3 5 1 5 4 6 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00478_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9340 -1.8820 -0.4530 C.3 1 UNK 0.2057 2 C1 -1.4920 -1.5350 -0.1190 C.3 1 UNK 0.0512 3 O -3.7760 -1.3660 0.5700 O.3 1 UNK -0.4724 4 O1 -4.6290 1.2610 0.9170 O.3 1 UNK -0.5029 5 C2 -5.0390 -0.9850 0.1970 C.ar 1 UNK 0.1719 6 C3 -5.4630 0.3320 0.3730 C.ar 1 UNK 0.1677 7 C4 -6.7500 0.7070 -0.0110 C.ar 1 UNK 0.0398 8 C5 -7.6140 -0.2350 -0.5710 C.ar 1 UNK 0.0033 9 C6 -7.1890 -1.5520 -0.7470 C.ar 1 UNK 0.0033 10 C7 -5.9020 -1.9270 -0.3630 C.ar 1 UNK 0.0400 11 H -4.7630 2.3040 0.5930 H 1 UNK 0.2923 @BOND 1 1 2 1 2 1 3 1 3 3 5 1 4 4 6 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00478_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1130 -0.6400 -0.4380 O.3 1 UNK -0.2833 2 O1 -4.8850 1.2150 1.2280 O.3 1 UNK -0.4723 3 C -4.3680 2.5070 1.5380 C.3 1 UNK 0.2057 4 C1 -5.5230 3.4560 1.7780 C.3 1 UNK 0.0512 5 C2 -1.9820 -0.2250 -0.4640 C.ar 1 UNK -0.0418 6 C3 -2.7540 0.5700 0.3830 C.ar 1 UNK 0.0319 7 C4 -4.1420 0.4340 0.3950 C.ar 1 UNK 0.1766 8 C5 -4.7580 -0.4980 -0.4390 C.ar 1 UNK 0.2292 9 C6 -3.9860 -1.2940 -1.2860 C.ar 1 UNK 0.0446 10 C7 -2.5980 -1.1570 -1.2990 C.ar 1 UNK -0.0048 11 H -0.8870 -0.1170 -0.4730 H 1 UNK 0.0631 @BOND 1 1 8 1 2 2 7 1 3 2 3 1 4 3 4 1 5 5 10 ar 6 5 11 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00478_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1130 -0.6400 -0.4380 O.3 1 UNK -0.4722 2 O1 -4.8850 1.2150 1.2280 O.3 1 UNK -0.2833 3 C -6.7230 -1.0530 -1.6590 C.3 1 UNK 0.2057 4 C1 -8.1250 -0.4850 -1.7270 C.3 1 UNK 0.0512 5 C2 -1.9820 -0.2250 -0.4640 C.ar 1 UNK -0.0417 6 C3 -2.7540 0.5700 0.3830 C.ar 1 UNK 0.0369 7 C4 -4.1420 0.4340 0.3950 C.ar 1 UNK 0.2287 8 C5 -4.7580 -0.4980 -0.4390 C.ar 1 UNK 0.1771 9 C6 -3.9860 -1.2940 -1.2860 C.ar 1 UNK 0.0396 10 C7 -2.5980 -1.1570 -1.2990 C.ar 1 UNK -0.0050 11 H -0.8870 -0.1170 -0.4730 H 1 UNK 0.0631 @BOND 1 1 3 1 2 1 8 1 3 2 7 1 4 3 4 1 5 5 10 ar 6 5 11 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00480_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6990 1.3220 0.7140 C.ar 1 UNK 0.0067 2 C1 0.9300 2.0800 1.8500 C.ar 1 UNK -0.0019 3 C2 0.7990 3.4680 1.7830 C.ar 1 UNK -0.0002 4 C3 0.4390 4.0770 0.5810 C.ar 1 UNK -0.0000 5 C4 0.2090 3.2990 -0.5540 C.ar 1 UNK -0.0002 6 C5 0.3400 1.9120 -0.4870 C.ar 1 UNK -0.0019 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.1611 8 O -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.3775 9 O1 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3504 10 C7 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1634 11 C8 2.3630 -2.1660 0.4960 C.3 1 UNK 0.1211 12 N 3.7120 -2.5870 0.1120 N.3 1 UNK -0.2127 13 C9 4.0520 -2.0530 -1.2070 C.3 1 UNK 0.1208 14 C10 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.1610 15 H -1.0850 -0.9970 0.2630 H 1 UNK 0.2109 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 15 1 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF00481_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9660 -0.0070 -2.5080 C.3 1 UNK 0.2057 2 C1 -2.1880 0.5500 -3.6810 C.3 1 UNK 0.0512 3 C2 -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1717 4 C3 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.1722 5 C4 -3.7210 -0.7480 0.2670 C.ar 1 UNK 0.0400 6 C5 -3.8690 -1.6080 1.3550 C.ar 1 UNK 0.0033 7 C6 -2.7450 -2.1890 1.9430 C.ar 1 UNK 0.0033 8 C7 -1.4730 -1.9090 1.4430 C.ar 1 UNK 0.0400 9 C8 0.8410 -0.1810 0.7870 C.3 1 UNK 0.1807 10 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.4724 11 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4769 12 H 1.8640 -0.5120 0.5530 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 10 1 3 3 4 ar 4 3 11 1 5 3 8 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 11 1 12 9 12 1 @MOLECULE FDBF00481_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1700 2.0420 -1.0280 C.3 1 UNK 0.2010 2 C1 1.9550 2.8590 -1.4380 C.3 1 UNK 0.0211 3 O 1.4980 -0.5020 1.2890 O.3 1 UNK -0.4684 4 C2 0.9170 -1.1390 2.4250 C.3 1 UNK 0.2526 5 O1 2.7780 0.6830 -0.8810 O.3 1 UNK -0.4728 6 C3 3.4830 -0.0690 0.0220 C.ar 1 UNK 0.1722 7 C4 2.8390 -0.6610 1.1080 C.ar 1 UNK 0.1724 8 C5 3.5680 -1.4240 2.0200 C.ar 1 UNK 0.0400 9 C6 4.9420 -1.5950 1.8450 C.ar 1 UNK 0.0033 10 C7 5.5860 -1.0040 0.7590 C.ar 1 UNK 0.0033 11 C8 4.8560 -0.2410 -0.1530 C.ar 1 UNK 0.0400 12 H 1.1600 2.7800 -0.6810 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 5 1 3 2 12 1 4 3 7 1 5 3 4 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00481_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8490 -2.4540 -1.4970 C.3 1 UNK 0.2057 2 C1 -2.0740 -3.6780 -1.0290 C.3 1 UNK 0.0512 3 O -3.3070 -0.7200 1.8760 O.3 1 UNK -0.4684 4 C2 -4.2100 -1.3280 2.7970 C.3 1 UNK 0.2526 5 O1 -3.7870 -2.0920 -0.4930 O.3 1 UNK -0.4724 6 C3 -4.0950 -0.7610 -0.3850 C.ar 1 UNK 0.1722 7 C4 -3.8530 -0.0810 0.8040 C.ar 1 UNK 0.1718 8 C5 -4.1710 1.2740 0.9020 C.ar 1 UNK 0.0317 9 C6 -4.7300 1.9400 -0.1890 C.ar 1 UNK -0.0418 10 C7 -4.9700 1.2520 -1.3780 C.ar 1 UNK -0.0050 11 C8 -4.6520 -0.1030 -1.4760 C.ar 1 UNK 0.0394 12 H -4.9810 3.0080 -0.1120 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 5 1 3 3 7 1 4 3 4 1 5 5 6 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar @MOLECULE FDBF00481_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.2057 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK 0.0512 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4724 4 O1 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4684 5 C2 -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2526 6 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0418 7 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0317 8 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1716 9 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1723 10 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0394 11 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0050 12 H -1.0300 1.7700 -0.1820 H 1 UNK 0.0631 @BOND 1 1 3 1 2 1 2 1 3 3 8 1 4 4 5 1 5 4 9 1 6 6 11 ar 7 6 12 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00483_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1770 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.2293 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK 0.0452 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK 0.0035 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK 0.0033 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK 0.0402 7 C6 0.6990 1.3220 0.7140 C.ar 1 UNK 0.0132 8 C7 0.9300 2.0800 1.8500 C.ar 1 UNK -0.0011 9 C8 0.7990 3.4680 1.7830 C.ar 1 UNK -0.0002 10 C9 0.4390 4.0770 0.5810 C.ar 1 UNK -0.0000 11 C10 0.2090 3.2990 -0.5540 C.ar 1 UNK -0.0002 12 C11 0.3400 1.9120 -0.4870 C.ar 1 UNK -0.0011 13 C12 0.8410 -0.1810 0.7870 C.3 1 UNK 0.1673 14 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.2833 15 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4756 16 H 1.8640 -0.5120 0.5530 H 1 UNK 0.0826 @BOND 1 1 2 ar 2 1 15 1 3 1 6 ar 4 2 14 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 12 ar 10 7 13 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 15 1 17 13 16 1 @MOLECULE FDBF00483_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1724 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.1678 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK 0.0398 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK 0.0033 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK 0.0033 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK 0.0401 7 C6 0.6990 1.3220 0.7140 C.ar 1 UNK 0.0212 8 C7 0.9300 2.0800 1.8500 C.ar 1 UNK -0.0007 9 C8 0.7990 3.4680 1.7830 C.ar 1 UNK -0.0002 10 C9 0.4390 4.0770 0.5810 C.ar 1 UNK -0.0000 11 C10 0.2090 3.2990 -0.5540 C.ar 1 UNK -0.0002 12 C11 0.3400 1.9120 -0.4870 C.ar 1 UNK -0.0007 13 C12 0.8410 -0.1810 0.7870 C.3 1 UNK 0.2321 14 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.5029 15 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4676 16 H -2.8180 0.0800 -2.2310 H 1 UNK 0.2923 @BOND 1 1 2 ar 2 1 15 1 3 1 6 ar 4 2 14 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 12 ar 10 7 13 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 15 1 17 14 16 1 @MOLECULE FDBF00484_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3574 2 C 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1112 3 C1 2.3630 -2.1660 0.4960 C.3 1 UNK 0.1139 4 N 3.7120 -2.5870 0.1120 N.3 1 UNK -0.2132 5 C2 4.0520 -2.0530 -1.2070 C.3 1 UNK 0.1207 6 C3 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.1604 7 H 1.2340 -0.3080 0.6970 H 1 UNK 0.0643 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00484_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5670 3.9140 -1.2760 O.3 1 UNK -0.3508 2 C -1.6000 2.9000 -0.2710 C.3 1 UNK 0.1592 3 C1 -0.5080 3.1430 0.7660 C.3 1 UNK 0.1011 4 N 0.8060 3.1710 0.1090 N.3 1 UNK -0.2933 5 C2 0.8210 4.1940 -0.9450 C.3 1 UNK 0.1011 6 C3 -0.3030 3.9270 -1.9420 C.3 1 UNK 0.1592 7 H 1.6060 3.3540 0.8420 H 1 UNK 0.1234 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 @MOLECULE FDBF00484_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5360 3.1740 0.0740 O.3 1 UNK -0.3574 2 C -0.7870 1.9580 0.1600 C.3 1 UNK 0.1112 3 C1 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1139 4 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2132 5 C2 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1207 6 C3 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1604 7 H -0.4910 1.5950 -0.8350 H 1 UNK 0.0643 @BOND 1 1 6 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00484_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5360 3.1740 0.0740 O.3 1 UNK -0.3511 2 C -0.7870 1.9580 0.1600 C.3 1 UNK 0.1552 3 C1 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0807 4 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2185 5 C2 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1204 6 C3 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1609 7 H -0.9880 -0.0230 1.0620 H 1 UNK 0.0524 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00484_H_5 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3508 2 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1592 3 C1 1.8800 -2.3300 0.1410 C.3 1 UNK 0.1011 4 N 1.2310 -0.9420 0.0860 N.3 1 UNK -0.2933 5 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK 0.1011 6 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1592 7 H 0.1720 -0.9800 0.3780 H 1 UNK 0.1234 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 @MOLECULE FDBF00485_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8130 -1.1330 0.0000 O.2 1 UNK -0.2673 2 C -2.6190 -0.8400 -0.0010 C.2 1 UNK 0.2778 3 N -1.6070 -1.7830 0.0000 N.am 1 UNK -0.1836 4 C1 -0.2540 -1.4950 0.0000 C.2 1 UNK 0.0293 5 C2 0.1530 -0.2050 0.0000 C.3 1 UNK 0.0345 6 C3 -0.8580 0.8450 0.0000 C.2 1 UNK -0.0104 7 C4 -2.1730 0.5860 0.0000 C.2 1 UNK 0.1194 8 C5 0.6370 -2.7060 0.0010 C.3 1 UNK 0.0445 9 H 1.2250 0.0420 0.0000 H 1 UNK 0.0417 10 N1 -3.9080 2.4980 0.0000 N.1 1 UNK -0.1907 11 C6 -3.1280 1.6380 0.0000 C.1 1 UNK 0.1047 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 4 2 5 4 5 1 6 4 8 1 7 5 6 1 8 5 9 1 9 6 7 2 10 7 11 1 11 10 11 3 @MOLECULE FDBF00487_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 Br 6.4110 -1.1880 -0.1110 Br 1 UNK -0.0811 2 C 5.0630 0.2190 -0.1590 C.3 1 UNK 0.0631 3 C1 3.6830 -0.3490 0.0750 C.3 1 UNK -0.0141 4 H 2.9330 0.4560 0.0980 H 1 UNK 0.0321 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 @MOLECULE FDBF00490_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8130 2.0230 -0.8990 N.ar 1 UNK -0.3122 2 C -0.3030 2.6040 -0.4000 C.ar 1 UNK 0.0977 3 C1 0.1010 3.8750 -0.0670 C.ar 1 UNK 0.1193 4 N1 1.4290 4.0640 -0.3560 N.ar 1 UNK -0.2223 5 C2 1.8290 2.9170 -0.8600 C.ar 1 UNK 0.1783 6 C3 0.9070 0.6510 -1.4010 C.3 1 UNK 0.0821 7 H 1.1830 -0.0620 -0.6100 H 1 UNK 0.0571 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF00490_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3122 2 C -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0977 3 C1 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.1193 4 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2223 5 C2 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.1783 6 C3 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0821 7 H 0.4470 0.9000 0.0010 H 1 UNK 0.0571 @BOND 1 1 2 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF00490_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2570 -0.9990 -0.6290 C.3 1 UNK 0.0821 2 N 1.6530 -0.7290 -0.3130 N.ar 1 UNK -0.3122 3 C1 2.3860 -1.3510 0.6470 C.ar 1 UNK 0.0977 4 C2 3.6260 -0.7630 0.5630 C.ar 1 UNK 0.1193 5 N1 3.6560 0.1940 -0.4200 N.ar 1 UNK -0.2223 6 C3 2.4440 0.1870 -0.9300 C.ar 1 UNK 0.1783 7 H -0.4800 -0.4010 -0.0730 H 1 UNK 0.0571 @BOND 1 1 2 1 2 1 7 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF00490_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3064 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0879 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.0556 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2324 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.1780 6 C3 0.0820 4.8930 1.3230 C.3 1 UNK 0.1321 7 H -2.7840 8.1060 -0.2150 H 1 UNK 0.0852 @BOND 1 1 5 ar 2 1 2 ar 3 1 6 1 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar @MOLECULE FDBF00490_H_5 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7110 -0.7150 0.4820 N.ar 1 UNK -0.3139 2 C 1.9330 -0.1060 -0.4380 C.ar 1 UNK 0.0350 3 C1 2.6610 0.9140 -0.9550 C.ar 1 UNK 0.1092 4 N1 3.9010 0.9560 -0.3680 N.ar 1 UNK -0.2230 5 C2 3.8980 -0.0370 0.4930 C.ar 1 UNK 0.1781 6 C3 2.3850 -1.8550 1.3060 C.3 1 UNK 0.1314 7 H 0.9100 -0.4420 -0.6620 H 1 UNK 0.0832 @BOND 1 1 2 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 4 5 ar @MOLECULE FDBF00490_H_6 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9700 1.6550 -0.7590 C.3 1 UNK 0.1314 2 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3148 3 C1 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0975 4 C2 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.1185 5 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2334 6 C3 4.8370 1.1850 0.8450 C.ar 1 UNK 0.0979 7 H 4.7300 2.1160 1.4210 H 1 UNK 0.1029 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 @MOLECULE FDBF00491_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.6800 -2.6040 -1.8560 Cl 1 UNK -0.0825 2 C 3.4240 -1.5850 -0.6770 C.ar 1 UNK 0.0560 3 C1 2.7040 -0.5850 -0.0220 C.ar 1 UNK 0.0084 4 C2 3.3340 0.2220 0.9260 C.ar 1 UNK -0.0011 5 C3 4.6840 0.0280 1.2190 C.ar 1 UNK 0.0112 6 C4 5.4040 -0.9720 0.5650 C.ar 1 UNK 0.0585 7 Cl1 7.0700 -1.2090 0.9260 Cl 1 UNK -0.0822 8 C5 4.7740 -1.7780 -0.3830 C.ar 1 UNK 0.0225 9 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.2946 10 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.0827 11 C6 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.1483 12 H -1.6040 -1.2370 0.6990 H 1 UNK 0.2383 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 9 10 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF00491_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.6800 -2.6040 -1.8560 Cl 1 UNK -0.0825 2 C 3.4240 -1.5850 -0.6770 C.ar 1 UNK 0.0556 3 C1 2.7040 -0.5850 -0.0220 C.ar 1 UNK 0.0028 4 C2 3.3340 0.2220 0.9260 C.ar 1 UNK -0.0015 5 C3 4.6840 0.0280 1.2190 C.ar 1 UNK 0.0112 6 C4 5.4040 -0.9720 0.5650 C.ar 1 UNK 0.0585 7 Cl1 7.0700 -1.2090 0.9260 Cl 1 UNK -0.0822 8 C5 4.7740 -1.7780 -0.3830 C.ar 1 UNK 0.0225 9 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.1001 10 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.0491 11 C6 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.1075 12 H 1.0160 0.3670 -1.0860 H 1 UNK 0.0573 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF00491_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.6800 -2.6040 -1.8560 Cl 1 UNK -0.0825 2 C 3.4240 -1.5850 -0.6770 C.ar 1 UNK 0.0560 3 C1 2.7040 -0.5850 -0.0220 C.ar 1 UNK 0.0084 4 C2 3.3340 0.2220 0.9260 C.ar 1 UNK -0.0011 5 C3 4.6840 0.0280 1.2190 C.ar 1 UNK 0.0112 6 C4 5.4040 -0.9720 0.5650 C.ar 1 UNK 0.0585 7 Cl1 7.0700 -1.2090 0.9260 Cl 1 UNK -0.0822 8 C5 4.7740 -1.7780 -0.3830 C.ar 1 UNK 0.0225 9 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.2705 10 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.0791 11 C6 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.1486 12 C7 -1.8020 -1.4010 0.8870 C.3 1 UNK 0.1431 13 H -2.8390 -1.1720 0.6030 H 1 UNK 0.0672 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 9 10 1 11 9 12 1 12 10 11 1 13 12 13 1 @MOLECULE FDBF00492_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.6800 -2.6040 -1.8560 Cl 1 UNK -0.0825 2 C 3.4240 -1.5850 -0.6770 C.ar 1 UNK 0.0559 3 C1 2.7040 -0.5850 -0.0220 C.ar 1 UNK 0.0064 4 C2 3.3340 0.2220 0.9260 C.ar 1 UNK -0.0012 5 C3 4.6840 0.0280 1.2190 C.ar 1 UNK 0.0112 6 C4 5.4040 -0.9720 0.5650 C.ar 1 UNK 0.0585 7 Cl1 7.0700 -1.2090 0.9260 Cl 1 UNK -0.0822 8 C5 4.7740 -1.7780 -0.3830 C.ar 1 UNK 0.0225 9 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.0998 10 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.0451 11 C6 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.1249 12 C7 0.9070 0.6510 -1.4010 C.3 1 UNK -0.0016 13 H 0.8360 1.6820 -1.0240 H 1 UNK 0.0331 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 @MOLECULE FDBF00495_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5400 -0.4900 0.3090 C.ar 1 UNK 0.0651 2 C1 5.8610 -0.0470 0.2450 C.ar 1 UNK -0.0068 3 C2 6.8520 -0.8810 -0.2740 C.ar 1 UNK -0.0030 4 C3 6.5210 -2.1580 -0.7280 C.ar 1 UNK -0.0006 5 C4 5.2000 -2.6010 -0.6630 C.ar 1 UNK -0.0030 6 C5 4.2090 -1.7660 -0.1450 C.ar 1 UNK -0.0068 7 C6 2.8030 -2.2690 -0.0880 C.3 1 UNK 0.0324 8 C7 6.2470 1.3150 0.7230 C.3 1 UNK 0.0324 9 O 3.6120 2.2190 -0.5910 O.2 1 UNK -0.2774 10 C8 3.1480 1.6100 0.3680 C.2 1 UNK 0.2237 11 N 3.5350 0.3560 0.8370 N.am 1 UNK -0.1832 12 H 2.3380 2.0160 0.9930 H 1 UNK 0.1273 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 10 9 10 2 11 10 11 am 12 10 12 1 @MOLECULE FDBF00497_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0300 2.1700 1.2310 C.3 1 UNK 0.0612 2 C1 4.5400 -0.4900 0.3090 C.ar 1 UNK 0.0654 3 C2 5.8610 -0.0470 0.2450 C.ar 1 UNK -0.0068 4 C3 6.8520 -0.8810 -0.2740 C.ar 1 UNK -0.0030 5 C4 6.5210 -2.1580 -0.7280 C.ar 1 UNK -0.0006 6 C5 5.2000 -2.6010 -0.6630 C.ar 1 UNK -0.0030 7 C6 4.2090 -1.7660 -0.1450 C.ar 1 UNK -0.0068 8 C7 2.8030 -2.2690 -0.0880 C.3 1 UNK 0.0324 9 C8 6.2470 1.3150 0.7230 C.3 1 UNK 0.0324 10 O 3.6120 2.2190 -0.5910 O.2 1 UNK -0.2733 11 C9 3.1480 1.6100 0.3680 C.2 1 UNK 0.2413 12 N 3.5350 0.3560 0.8370 N.am 1 UNK -0.1801 13 H 1.1400 2.3440 0.6090 H 1 UNK 0.0410 @BOND 1 1 11 1 2 1 13 1 3 2 7 ar 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 1 12 10 11 2 13 11 12 am @MOLECULE FDBF00497_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9650 -0.7260 -0.4840 C.3 1 UNK 0.0612 2 O 0.6660 -0.1340 1.4610 O.2 1 UNK -0.2733 3 C1 0.6850 -0.3830 0.2600 C.2 1 UNK 0.2413 4 N -0.3990 -0.3960 -0.6150 N.am 1 UNK -0.1801 5 C2 -1.7560 -0.1300 -0.3120 C.ar 1 UNK 0.0654 6 C3 -2.5860 -1.1740 0.0690 C.ar 1 UNK -0.0068 7 C4 -3.9230 -0.9120 0.3660 C.ar 1 UNK -0.0030 8 C5 -4.4150 0.3900 0.2790 C.ar 1 UNK -0.0006 9 C6 -3.5700 1.4310 -0.1050 C.ar 1 UNK -0.0030 10 C7 -2.2320 1.1690 -0.4030 C.ar 1 UNK -0.0068 11 C8 -1.3510 2.3050 -0.8120 C.3 1 UNK 0.0324 12 C9 -2.0880 -2.5790 0.1710 C.3 1 UNK 0.0324 13 H 2.8140 -0.2180 -0.0040 H 1 UNK 0.0410 @BOND 1 1 13 1 2 1 3 1 3 2 3 2 4 3 4 am 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 12 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 1 @MOLECULE FDBF00502_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5400 -0.4900 0.3090 C.ar 1 UNK -0.0530 2 C1 5.8610 -0.0470 0.2450 C.ar 1 UNK -0.0299 3 C2 6.8520 -0.8810 -0.2740 C.ar 1 UNK -0.0049 4 C3 6.5210 -2.1580 -0.7280 C.ar 1 UNK -0.0007 5 C4 5.2000 -2.6010 -0.6630 C.ar 1 UNK -0.0049 6 C5 4.2090 -1.7660 -0.1450 C.ar 1 UNK -0.0299 7 C6 2.8030 -2.2690 -0.0880 C.3 1 UNK 0.0304 8 C7 6.2470 1.3150 0.7230 C.3 1 UNK 0.0304 9 H 3.7590 0.1680 0.7190 H 1 UNK 0.0624 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 @MOLECULE FDBF00502_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0680 -0.0110 -0.6990 C.ar 1 UNK -0.0457 2 C1 1.5280 -1.1810 -0.1070 C.ar 1 UNK -0.0126 3 C2 2.7680 -1.1880 0.5300 C.ar 1 UNK -0.0228 4 C3 3.5390 -0.0270 0.5700 C.ar 1 UNK -0.0085 5 C4 3.0700 1.1430 -0.0280 C.ar 1 UNK -0.0228 6 C5 1.8290 1.1510 -0.6650 C.ar 1 UNK -0.0126 7 C6 3.8940 2.3850 0.0150 C.3 1 UNK 0.0310 8 C7 3.2710 -2.4390 1.1690 C.3 1 UNK 0.0310 9 H 0.0890 -0.0050 -1.2010 H 1 UNK 0.0630 @BOND 1 1 9 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 5 7 1 @MOLECULE FDBF00502_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2520 1.7030 -0.9750 C.3 1 UNK 0.0002 2 C1 4.4810 0.9280 -0.5820 C.ar 1 UNK -0.0268 3 C2 4.7270 0.6680 0.7590 C.ar 1 UNK -0.0088 4 C3 5.8670 -0.0490 1.1210 C.ar 1 UNK -0.0222 5 C4 6.7500 -0.4990 0.1400 C.ar 1 UNK -0.0043 6 C5 6.4930 -0.2320 -1.2050 C.ar 1 UNK -0.0007 7 C6 5.3530 0.4850 -1.5680 C.ar 1 UNK -0.0046 8 C7 6.1430 -0.3350 2.5590 C.3 1 UNK 0.0310 9 H 2.3580 1.3520 -0.4380 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00502_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6000 -3.8980 -0.0130 C.ar 1 UNK -0.0530 2 C1 1.6680 -4.8130 1.0410 C.ar 1 UNK -0.0299 3 C2 1.6470 -4.3650 2.3640 C.ar 1 UNK -0.0049 4 C3 1.5630 -2.9980 2.6380 C.ar 1 UNK -0.0007 5 C4 1.4680 -2.0840 1.5850 C.ar 1 UNK -0.0049 6 C5 1.4710 -2.5310 0.2620 C.ar 1 UNK -0.0299 7 C6 1.3290 -1.5070 -0.8600 C.3 1 UNK 0.0304 8 C7 1.7700 -6.3080 0.7550 C.3 1 UNK 0.0304 9 H 1.6530 -4.2640 -1.0500 H 1 UNK 0.0624 @BOND 1 1 9 1 2 1 6 ar 3 1 2 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 @MOLECULE FDBF00502_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0220 -0.1550 0.2000 C.ar 1 UNK -0.0530 2 C1 2.7760 -0.3360 -0.9670 C.ar 1 UNK -0.0299 3 C2 4.1630 -0.4640 -0.8970 C.ar 1 UNK -0.0049 4 C3 4.8070 -0.4120 0.3390 C.ar 1 UNK -0.0007 5 C4 4.0640 -0.2320 1.5060 C.ar 1 UNK -0.0049 6 C5 2.6760 -0.1040 1.4360 C.ar 1 UNK -0.0299 7 C6 1.9060 0.0870 2.7020 C.3 1 UNK 0.0304 8 C7 2.1140 -0.3960 -2.3050 C.3 1 UNK 0.0304 9 H 0.9280 -0.0550 0.1440 H 1 UNK 0.0624 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 @MOLECULE FDBF00502_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7320 0.4250 -0.5740 C.ar 1 UNK -0.0490 2 C1 2.9640 0.2630 -1.2070 C.ar 1 UNK -0.0299 3 C2 4.1460 0.4530 -0.4910 C.ar 1 UNK -0.0091 4 C3 4.0960 0.8050 0.8580 C.ar 1 UNK -0.0222 5 C4 2.8640 0.9670 1.4910 C.ar 1 UNK -0.0049 6 C5 1.6820 0.7770 0.7750 C.ar 1 UNK -0.0090 7 C6 5.3600 1.0080 1.6230 C.3 1 UNK 0.0310 8 C7 3.0700 -0.1110 -2.6510 C.3 1 UNK 0.0304 9 H 0.7830 0.2830 -1.1110 H 1 UNK 0.0627 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 4 7 1 9 5 6 ar @MOLECULE FDBF00503_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.2940 -6.7070 -0.5980 O.3 1 UNK -0.3844 2 C 3.7850 -4.8910 -1.0750 C.3 1 UNK 0.0599 3 C1 5.2970 -4.5820 -1.1790 C.3 1 UNK 0.0452 4 C2 6.1150 -5.3620 -0.1250 C.3 1 UNK 0.1132 5 C3 5.4040 -5.3510 1.2500 C.3 1 UNK 0.0452 6 C4 3.8820 -5.5850 1.1100 C.3 1 UNK 0.0599 7 N 3.2990 -4.5300 0.2660 N.3 1 UNK -0.2739 8 C5 3.6330 -3.1580 0.6860 C.3 1 UNK 0.0896 9 C6 3.6150 -6.8790 0.3170 C.3 1 UNK 0.0174 10 C7 3.5470 -6.4120 -1.1520 C.3 1 UNK 0.0174 11 H 6.8390 -7.3320 0.1250 H 1 UNK 0.2103 @BOND 1 1 4 1 2 1 11 1 3 2 3 1 4 2 10 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 9 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF00504_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.2940 -6.7070 -0.5980 O.3 1 UNK -0.3606 2 C 7.0050 -7.5220 0.3450 C.3 1 UNK 0.1167 3 C1 3.7850 -4.8910 -1.0750 C.3 1 UNK 0.0600 4 C2 5.2970 -4.5820 -1.1790 C.3 1 UNK 0.0455 5 C3 6.1150 -5.3620 -0.1250 C.3 1 UNK 0.1175 6 C4 5.4040 -5.3510 1.2500 C.3 1 UNK 0.0455 7 C5 3.8820 -5.5850 1.1100 C.3 1 UNK 0.0600 8 N 3.2990 -4.5300 0.2660 N.3 1 UNK -0.2739 9 C6 3.6330 -3.1580 0.6860 C.3 1 UNK 0.0896 10 C7 3.6150 -6.8790 0.3170 C.3 1 UNK 0.0174 11 C8 3.5470 -6.4120 -1.1520 C.3 1 UNK 0.0174 12 H 8.0580 -7.2200 0.4470 H 1 UNK 0.0650 @BOND 1 1 5 1 2 1 2 1 3 2 12 1 4 3 4 1 5 3 11 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 10 1 12 8 9 1 13 10 11 1 @MOLECULE FDBF00505_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.4650 -7.1030 0.4870 C.ar 1 UNK 0.0006 2 C1 8.9980 -6.8720 1.7580 C.ar 1 UNK -0.0023 3 C2 10.3320 -6.4810 1.8950 C.ar 1 UNK -0.0003 4 C3 11.1330 -6.3220 0.7610 C.ar 1 UNK -0.0000 5 C4 10.6010 -6.5550 -0.5100 C.ar 1 UNK -0.0003 6 C5 9.2670 -6.9460 -0.6470 C.ar 1 UNK -0.0023 7 O 6.2940 -6.7070 -0.5980 O.3 1 UNK -0.3584 8 C6 7.0050 -7.5220 0.3450 C.3 1 UNK 0.1159 9 C7 3.7850 -4.8910 -1.0750 C.3 1 UNK 0.0600 10 C8 5.2970 -4.5820 -1.1790 C.3 1 UNK 0.0455 11 C9 6.1150 -5.3620 -0.1250 C.3 1 UNK 0.1178 12 C10 5.4040 -5.3510 1.2500 C.3 1 UNK 0.0455 13 C11 3.8820 -5.5850 1.1100 C.3 1 UNK 0.0600 14 N 3.2990 -4.5300 0.2660 N.3 1 UNK -0.2739 15 C12 3.6330 -3.1580 0.6860 C.3 1 UNK 0.0896 16 C13 3.6150 -6.8790 0.3170 C.3 1 UNK 0.0174 17 C14 3.5470 -6.4120 -1.1520 C.3 1 UNK 0.0174 18 H 6.9520 -8.5770 0.0370 H 1 UNK 0.0676 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 8 1 10 8 18 1 11 9 10 1 12 9 17 1 13 9 14 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 16 1 19 14 15 1 20 16 17 1 @MOLECULE FDBF00508_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8970 -0.8020 0.8610 C.3 1 UNK 0.0010 2 Cl -3.7600 -3.2470 0.7300 Cl 1 UNK -0.0825 3 C1 -4.2620 -1.6140 0.4740 C.ar 1 UNK 0.0547 4 C2 -3.3520 -0.5510 0.5510 C.ar 1 UNK -0.0161 5 C3 -3.7480 0.7690 0.3460 C.ar 1 UNK -0.0062 6 C4 -5.0800 0.9990 0.0620 C.ar 1 UNK 0.0021 7 C5 -5.9820 -0.0590 -0.0130 C.ar 1 UNK 0.0707 8 N -7.2500 0.4280 -0.3100 N.am 1 UNK -0.1792 9 C6 -7.2360 1.8210 -0.4420 C.2 1 UNK 0.2500 10 O -8.1800 2.5520 -0.6990 O.2 1 UNK -0.2726 11 C7 -5.7950 2.2850 -0.2030 C.3 1 UNK 0.1147 12 C8 -5.6070 -1.3720 0.1870 C.ar 1 UNK 0.0273 13 H -1.3110 -0.9650 -0.0550 H 1 UNK 0.0362 @BOND 1 1 13 1 2 1 4 1 3 2 3 1 4 3 12 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 11 1 9 6 7 ar 10 7 8 1 11 7 12 ar 12 8 9 am 13 9 10 2 14 9 11 1 @MOLECULE FDBF00511_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.7600 -3.2470 0.7300 Cl 1 UNK -0.0828 2 C -4.2620 -1.6140 0.4740 C.ar 1 UNK 0.0512 3 C1 -3.3520 -0.5510 0.5510 C.ar 1 UNK -0.0347 4 C2 -3.7480 0.7690 0.3460 C.ar 1 UNK -0.0100 5 C3 -5.0800 0.9990 0.0620 C.ar 1 UNK 0.0018 6 C4 -5.9820 -0.0590 -0.0130 C.ar 1 UNK 0.0707 7 N -7.2500 0.4280 -0.3100 N.am 1 UNK -0.1792 8 C5 -7.2360 1.8210 -0.4420 C.2 1 UNK 0.2500 9 O -8.1800 2.5520 -0.6990 O.2 1 UNK -0.2726 10 C6 -5.7950 2.2850 -0.2030 C.3 1 UNK 0.1147 11 C7 -5.6070 -1.3720 0.1870 C.ar 1 UNK 0.0271 12 H -2.2910 -0.7340 0.7770 H 1 UNK 0.0638 @BOND 1 1 2 1 2 2 11 ar 3 2 3 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 1 10 6 11 ar 11 7 8 am 12 8 9 2 13 8 10 1 @MOLECULE FDBF00516_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3550 -0.4770 -4.3630 C.3 1 UNK 0.1168 2 C1 -1.6550 -1.9570 -4.5020 C.3 1 UNK 0.0253 3 O -2.6270 1.7850 0.3430 O.2 1 UNK -0.2647 4 C2 -2.0930 0.9240 -0.3630 C.2 1 UNK 0.3068 5 N -2.7720 -0.1880 -0.9180 N.am 1 UNK -0.2310 6 C3 -2.4280 -0.8310 -2.1470 C.2 1 UNK 0.3261 7 O1 -2.6190 -2.0270 -2.3780 O.2 1 UNK -0.2506 8 N1 -1.8090 0.0050 -3.0790 N.am 1 UNK -0.1883 9 H -3.6240 -0.5630 -0.3330 H 1 UNK 0.1596 @BOND 1 1 2 1 2 1 8 1 3 3 4 2 4 4 5 am 5 5 6 am 6 5 9 1 7 6 8 am 8 6 7 2 @MOLECULE FDBF00516_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3550 -0.4770 -4.3630 C.3 1 UNK 0.1169 2 C1 -1.6550 -1.9570 -4.5020 C.3 1 UNK 0.0253 3 O -2.6270 1.7850 0.3430 O.2 1 UNK -0.2773 4 C2 -2.0930 0.9240 -0.3630 C.2 1 UNK 0.2273 5 N -2.7720 -0.1880 -0.9180 N.am 1 UNK -0.1296 6 C3 -2.4280 -0.8310 -2.1470 C.2 1 UNK 0.3456 7 O1 -2.6190 -2.0270 -2.3780 O.2 1 UNK -0.2487 8 N1 -1.8090 0.0050 -3.0790 N.am 1 UNK -0.1869 9 H -1.0180 1.0090 -0.5810 H 1 UNK 0.1274 @BOND 1 1 2 1 2 1 8 1 3 3 4 2 4 4 5 am 5 4 9 1 6 5 6 am 7 6 8 am 8 6 7 2 @MOLECULE FDBF00516_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3550 -0.4770 -4.3630 C.3 1 UNK 0.1169 2 C1 -1.6550 -1.9570 -4.5020 C.3 1 UNK 0.0253 3 O -2.6270 1.7850 0.3430 O.2 1 UNK -0.2788 4 C2 -2.0930 0.9240 -0.3630 C.2 1 UNK 0.2107 5 N -2.7720 -0.1880 -0.9180 N.am 1 UNK -0.2143 6 C3 -2.4280 -0.8310 -2.1470 C.2 1 UNK 0.3288 7 O1 -2.6190 -2.0270 -2.3780 O.2 1 UNK -0.2504 8 N1 -1.8090 0.0050 -3.0790 N.am 1 UNK -0.1881 9 C4 -3.9090 -0.6880 -0.1370 C.3 1 UNK 0.1242 10 H -1.0180 1.0090 -0.5810 H 1 UNK 0.1258 @BOND 1 1 2 1 2 1 8 1 3 3 4 2 4 4 5 am 5 4 10 1 6 5 6 am 7 5 9 1 8 6 8 am 9 6 7 2 @MOLECULE FDBF00516_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3550 -0.4770 -4.3630 C.3 1 UNK 0.1169 2 C1 -1.6550 -1.9570 -4.5020 C.3 1 UNK 0.0253 3 O -2.6270 1.7850 0.3430 O.2 1 UNK -0.2645 4 C2 -2.0930 0.9240 -0.3630 C.2 1 UNK 0.3100 5 N -2.7720 -0.1880 -0.9180 N.am 1 UNK -0.2100 6 C3 -2.4280 -0.8310 -2.1470 C.2 1 UNK 0.3290 7 O1 -2.6190 -2.0270 -2.3780 O.2 1 UNK -0.2504 8 N1 -1.8090 0.0050 -3.0790 N.am 1 UNK -0.1881 9 C4 -3.9090 -0.6880 -0.1370 C.3 1 UNK 0.0773 10 H -3.6170 -1.0170 0.8710 H 1 UNK 0.0544 @BOND 1 1 2 1 2 1 8 1 3 3 4 2 4 4 5 am 5 5 6 am 6 5 9 1 7 6 8 am 8 6 7 2 9 9 10 1 @MOLECULE FDBF00519_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3350 2 C 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1690 3 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3350 4 C1 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1763 5 C2 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1763 6 C3 5.1550 1.3580 0.6440 C.3 1 UNK 0.0567 7 H 4.9140 -0.6820 -0.0630 H 1 UNK 0.0916 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 7 1 5 2 6 1 6 3 4 1 7 4 5 1 @MOLECULE FDBF00519_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3347 2 C 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2350 3 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3283 4 C1 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1699 5 C2 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1260 6 C3 5.1550 1.3580 0.6440 C.3 1 UNK 0.0665 7 H 1.1530 0.5060 -0.1500 H 1 UNK 0.0655 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 7 1 @MOLECULE FDBF00519_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3280 2 C 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2308 3 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3280 4 C1 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1768 5 C2 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1768 6 C3 5.1550 1.3580 0.6440 C.3 1 UNK 0.0352 7 H 4.6280 2.3240 0.6460 H 1 UNK 0.0364 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF00520_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.0060 2 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3270 3 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2940 4 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3242 5 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1740 6 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1433 7 H 0.1010 0.7240 -0.8730 H 1 UNK 0.0338 @BOND 1 1 7 1 2 1 6 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00520_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6900 0.1130 0.2760 O.3 1 UNK -0.3335 2 C -4.0210 0.5950 -0.0010 C.3 1 UNK 0.2123 3 O1 -4.4740 1.3700 1.1270 O.3 1 UNK -0.3310 4 C1 -3.3210 1.5460 1.9520 C.3 1 UNK 0.1739 5 C2 -2.5130 0.3040 1.6810 C.3 1 UNK 0.1471 6 C3 -1.0440 0.4400 2.0190 C.3 1 UNK 0.0348 7 H -3.9640 1.2550 -0.8790 H 1 UNK 0.0963 @BOND 1 1 2 1 2 1 5 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00521_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -8.2560 -0.7520 0.2170 N.3 1 UNK -0.2711 2 C -7.8540 0.2610 -0.7660 C.3 1 UNK 0.0938 3 C1 -6.4310 0.0040 -1.2690 C.3 1 UNK 0.1081 4 N1 -5.4980 -0.1020 -0.1410 N.pl3 1 UNK -0.3047 5 C2 -5.9050 -1.0100 0.9360 C.3 1 UNK 0.1081 6 C3 -7.3450 -0.7210 1.3670 C.3 1 UNK 0.0938 7 C4 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0479 8 C5 -3.6000 -0.1960 -1.6390 C.ar 1 UNK 0.0139 9 C6 -2.2440 0.0170 -1.8870 C.ar 1 UNK -0.0071 10 C7 -1.4260 0.5400 -0.8850 C.ar 1 UNK -0.0450 11 C8 -1.9640 0.8500 0.3640 C.ar 1 UNK -0.0071 12 C9 -3.3200 0.6360 0.6120 C.ar 1 UNK 0.0139 13 C10 -9.6350 -0.5280 0.6490 C.3 1 UNK 0.0577 14 C11 -10.0410 -1.5710 1.6870 C.3 1 UNK 0.0173 15 C12 -10.5600 -0.5730 -0.5630 C.3 1 UNK 0.0173 16 H -0.3560 0.7090 -1.0810 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 13 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 16 1 14 10 11 ar 15 11 12 ar 16 13 15 1 17 13 14 1 @MOLECULE FDBF00522_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3330 2 C 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1913 3 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3330 4 C1 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1764 5 C2 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1764 6 C3 5.1550 1.3580 0.6440 C.3 1 UNK 0.1808 7 N 4.4570 2.6370 0.6460 N.ar 1 UNK -0.2254 8 N1 3.6080 2.9560 1.6350 N.ar 1 UNK -0.1450 9 C4 3.2130 4.1700 1.2480 C.ar 1 UNK 0.2210 10 N2 3.7600 4.6310 0.0850 N.ar 1 UNK -0.2007 11 C5 4.5420 3.6380 -0.2710 C.ar 1 UNK 0.1974 12 H 4.9140 -0.6820 -0.0630 H 1 UNK 0.0937 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 12 1 5 2 6 1 6 3 4 1 7 4 5 1 8 6 7 1 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF00522_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3332 2 C 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2604 3 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3268 4 C1 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1700 5 C2 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1260 6 C3 5.1550 1.3580 0.6440 C.3 1 UNK 0.1903 7 N 4.4570 2.6370 0.6460 N.ar 1 UNK -0.2248 8 N1 3.6080 2.9560 1.6350 N.ar 1 UNK -0.1450 9 C4 3.2130 4.1700 1.2480 C.ar 1 UNK 0.2210 10 N2 3.7600 4.6310 0.0850 N.ar 1 UNK -0.2007 11 C5 4.5420 3.6380 -0.2710 C.ar 1 UNK 0.1974 12 H 1.1530 0.5060 -0.1500 H 1 UNK 0.0655 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 12 1 8 6 7 1 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF00523_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.0060 2 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3308 3 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2353 4 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3279 5 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1739 6 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1431 7 C4 5.1550 1.3580 0.6440 C.3 1 UNK 0.0665 8 H 0.1010 0.7240 -0.8730 H 1 UNK 0.0338 @BOND 1 1 8 1 2 1 6 1 3 2 6 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF00523_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.0348 2 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3307 3 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2308 4 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3281 5 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1742 6 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1474 7 C4 5.1550 1.3580 0.6440 C.3 1 UNK 0.0352 8 H 4.6280 2.3240 0.6460 H 1 UNK 0.0364 @BOND 1 1 6 1 2 2 6 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF00523_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6900 0.1130 0.2760 O.3 1 UNK -0.3376 2 C -4.0210 0.5950 -0.0010 C.3 1 UNK 0.1689 3 O1 -4.4740 1.3700 1.1270 O.3 1 UNK -0.3351 4 C1 -3.3210 1.5460 1.9520 C.3 1 UNK 0.1737 5 C2 -2.5130 0.3040 1.6810 C.3 1 UNK 0.1469 6 C3 -1.0440 0.4400 2.0190 C.3 1 UNK 0.0348 7 C4 -3.9420 1.5120 -1.2210 C.3 1 UNK 0.0567 8 H -4.7090 -0.2410 -0.1940 H 1 UNK 0.0916 @BOND 1 1 2 1 2 1 5 1 3 2 7 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF00524_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.3794 2 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.1693 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3241 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2941 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3241 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1770 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1766 8 H -1.1720 0.5800 -0.9320 H 1 UNK 0.2105 @BOND 1 1 8 1 2 1 2 1 3 2 7 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF00524_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.2176 2 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.2141 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3308 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2124 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3309 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1766 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1798 8 H 4.9340 1.0540 0.4390 H 1 UNK 0.0963 @BOND 1 1 2 1 2 2 7 1 3 3 7 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF00526_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.3794 2 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.1693 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3278 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2354 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3278 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1768 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1764 8 C4 5.1550 1.3580 0.6440 C.3 1 UNK 0.0665 9 H -1.1720 0.5800 -0.9320 H 1 UNK 0.2105 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 3 7 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF00526_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.2176 2 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.2141 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3349 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1690 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3350 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1765 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1796 8 C4 5.1550 1.3580 0.6440 C.3 1 UNK 0.0567 9 H 4.9140 -0.6820 -0.0630 H 1 UNK 0.0916 @BOND 1 1 2 1 2 2 7 1 3 3 7 1 4 3 4 1 5 4 5 1 6 4 9 1 7 4 8 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF00526_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.2176 2 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.2141 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3279 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2308 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3280 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1769 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1801 8 C4 5.1550 1.3580 0.6440 C.3 1 UNK 0.0352 9 H 4.6280 2.3240 0.6460 H 1 UNK 0.0364 @BOND 1 1 2 1 2 2 7 1 3 3 7 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF00528_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.3794 2 Cl 3.8420 -1.6590 2.2730 Cl 1 UNK -0.0824 3 C 4.9410 -1.9690 0.9780 C.ar 1 UNK 0.0592 4 C1 5.1240 -1.0470 -0.0530 C.ar 1 UNK 0.0442 5 C2 6.0190 -1.3250 -1.0860 C.ar 1 UNK 0.0023 6 C3 6.7300 -2.5250 -1.0890 C.ar 1 UNK 0.0113 7 C4 6.5470 -3.4470 -0.0580 C.ar 1 UNK 0.0585 8 Cl1 7.4260 -4.9260 -0.0610 Cl 1 UNK -0.0822 9 C5 5.6520 -3.1690 0.9750 C.ar 1 UNK 0.0226 10 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3244 11 C6 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2609 12 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3244 13 C7 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1772 14 C8 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1768 15 C9 0.7860 0.6390 -0.0160 C.3 1 UNK 0.1693 16 H -1.1720 0.5800 -0.9320 H 1 UNK 0.2105 @BOND 1 1 16 1 2 1 15 1 3 2 3 1 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 10 14 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF00528_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.2176 2 Cl 3.8420 -1.6590 2.2730 Cl 1 UNK -0.0824 3 C 4.9410 -1.9690 0.9780 C.ar 1 UNK 0.0587 4 C1 5.1240 -1.0470 -0.0530 C.ar 1 UNK 0.0352 5 C2 6.0190 -1.3250 -1.0860 C.ar 1 UNK 0.0018 6 C3 6.7300 -2.5250 -1.0890 C.ar 1 UNK 0.0113 7 C4 6.5470 -3.4470 -0.0580 C.ar 1 UNK 0.0585 8 Cl1 7.4260 -4.9260 -0.0610 Cl 1 UNK -0.0822 9 C5 5.6520 -3.1690 0.9750 C.ar 1 UNK 0.0226 10 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3312 11 C6 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1893 12 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3313 13 C7 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1768 14 C8 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1800 15 C9 0.7860 0.6390 -0.0160 C.3 1 UNK 0.2141 16 H 4.9340 1.0540 0.4390 H 1 UNK 0.0965 @BOND 1 1 15 1 2 2 3 1 3 3 4 ar 4 3 9 ar 5 4 5 ar 6 4 11 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 7 9 ar 11 10 14 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF00529_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.5055 2 N -8.2560 -0.7520 0.2170 N.3 1 UNK -0.2711 3 C -7.8540 0.2610 -0.7660 C.3 1 UNK 0.0938 4 C1 -6.4310 0.0040 -1.2690 C.3 1 UNK 0.1081 5 N1 -5.4980 -0.1020 -0.1410 N.pl3 1 UNK -0.3046 6 C2 -5.9050 -1.0100 0.9360 C.3 1 UNK 0.1081 7 C3 -7.3450 -0.7210 1.3670 C.3 1 UNK 0.0938 8 C4 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0481 9 C5 -3.6000 -0.1960 -1.6390 C.ar 1 UNK 0.0176 10 C6 -2.2440 0.0170 -1.8870 C.ar 1 UNK 0.0379 11 C7 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1338 12 C8 -1.9640 0.8500 0.3640 C.ar 1 UNK 0.0379 13 C9 -3.3200 0.6360 0.6120 C.ar 1 UNK 0.0176 14 C10 -9.6350 -0.5280 0.6490 C.3 1 UNK 0.0577 15 C11 -10.0410 -1.5710 1.6870 C.3 1 UNK 0.0173 16 C12 -10.5600 -0.5730 -0.5630 C.3 1 UNK 0.0173 17 H 0.5820 0.6640 -0.2710 H 1 UNK 0.2922 @BOND 1 1 11 1 2 1 17 1 3 2 3 1 4 2 14 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 8 1 9 5 6 1 10 6 7 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 16 1 18 14 15 1 @MOLECULE FDBF00530_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.0060 2 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3293 3 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2607 4 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3264 5 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1739 6 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1432 7 C4 5.1550 1.3580 0.6440 C.3 1 UNK 0.1903 8 N 4.4570 2.6370 0.6460 N.ar 1 UNK -0.2248 9 N1 3.6080 2.9560 1.6350 N.ar 1 UNK -0.1450 10 C5 3.2130 4.1700 1.2480 C.ar 1 UNK 0.2210 11 N2 3.7600 4.6310 0.0850 N.ar 1 UNK -0.2007 12 C6 4.5420 3.6380 -0.2710 C.ar 1 UNK 0.1974 13 H 0.1010 0.7240 -0.8730 H 1 UNK 0.0338 @BOND 1 1 13 1 2 1 6 1 3 2 6 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00530_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.5060 0.1500 0.1450 O.3 1 UNK -0.3355 2 C -7.7690 0.7240 -0.2480 C.3 1 UNK 0.1912 3 O1 -8.3570 1.3720 0.8980 O.3 1 UNK -0.3331 4 C1 -7.3300 1.3910 1.8890 C.3 1 UNK 0.1738 5 C2 -6.5260 0.1570 1.5740 C.3 1 UNK 0.1470 6 C3 -5.1170 0.1810 2.1260 C.3 1 UNK 0.0348 7 C4 -7.4910 1.7810 -1.3160 C.3 1 UNK 0.1808 8 N -6.5850 2.8190 -0.8400 N.ar 1 UNK -0.2254 9 N1 -7.0570 3.9230 -0.2400 N.ar 1 UNK -0.1450 10 C5 -5.9220 4.5730 0.0220 C.ar 1 UNK 0.2210 11 N2 -4.7740 3.9490 -0.3730 N.ar 1 UNK -0.2007 12 C6 -5.2270 2.8420 -0.9150 C.ar 1 UNK 0.1974 13 H -8.4450 -0.0490 -0.6410 H 1 UNK 0.0937 @BOND 1 1 2 1 2 1 5 1 3 2 7 1 4 2 13 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00531_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.4727 2 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.2373 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3296 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2124 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3308 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1778 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1904 8 C4 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0002 9 C5 -3.6000 -0.1960 -1.6390 C.ar 1 UNK 0.0031 10 C6 -2.2440 0.0170 -1.8870 C.ar 1 UNK 0.0369 11 C7 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1387 12 C8 -1.9640 0.8500 0.3640 C.ar 1 UNK 0.0369 13 C9 -3.3200 0.6360 0.6120 C.ar 1 UNK 0.0031 14 H 4.9340 1.0540 0.4390 H 1 UNK 0.0963 @BOND 1 1 11 1 2 1 2 1 3 2 7 1 4 3 7 1 5 3 4 1 6 4 5 1 7 4 14 1 8 5 6 1 9 6 7 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00531_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.4727 2 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.2373 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3228 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2942 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3240 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1783 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1909 8 C4 -4.1380 0.1130 -0.3900 C.ar 1 UNK -0.0449 9 C5 -3.6000 -0.1960 -1.6390 C.ar 1 UNK -0.0052 10 C6 -2.2440 0.0170 -1.8870 C.ar 1 UNK 0.0363 11 C7 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1386 12 C8 -1.9640 0.8500 0.3640 C.ar 1 UNK 0.0363 13 C9 -3.3200 0.6360 0.6120 C.ar 1 UNK -0.0052 14 H -5.2070 -0.0560 -0.1940 H 1 UNK 0.0630 @BOND 1 1 11 1 2 1 2 1 3 2 7 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 ar 10 8 14 1 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00532_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.1805 2 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.4799 3 N -8.2560 -0.7520 0.2170 N.3 1 UNK -0.2711 4 C1 -7.8540 0.2610 -0.7660 C.3 1 UNK 0.0938 5 C2 -6.4310 0.0040 -1.2690 C.3 1 UNK 0.1081 6 N1 -5.4980 -0.1020 -0.1410 N.pl3 1 UNK -0.3046 7 C3 -5.9050 -1.0100 0.9360 C.3 1 UNK 0.1081 8 C4 -7.3450 -0.7210 1.3670 C.3 1 UNK 0.0938 9 C5 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0481 10 C6 -3.6000 -0.1960 -1.6390 C.ar 1 UNK 0.0176 11 C7 -2.2440 0.0170 -1.8870 C.ar 1 UNK 0.0381 12 C8 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1382 13 C9 -1.9640 0.8500 0.3640 C.ar 1 UNK 0.0381 14 C10 -3.3200 0.6360 0.6120 C.ar 1 UNK 0.0176 15 C11 -9.6350 -0.5280 0.6490 C.3 1 UNK 0.0577 16 C12 -10.0410 -1.5710 1.6870 C.3 1 UNK 0.0173 17 C13 -10.5600 -0.5730 -0.5630 C.3 1 UNK 0.0173 18 H 1.7640 0.2840 -0.3730 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 18 1 3 2 12 1 4 3 4 1 5 3 15 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 9 1 10 6 7 1 11 7 8 1 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 17 1 19 15 16 1 @MOLECULE FDBF00533_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.2373 2 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.4727 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3337 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.1690 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3349 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1776 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1902 8 C4 5.1550 1.3580 0.6440 C.3 1 UNK 0.0567 9 C5 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0002 10 C6 -3.6000 -0.1960 -1.6390 C.ar 1 UNK 0.0031 11 C7 -2.2440 0.0170 -1.8870 C.ar 1 UNK 0.0369 12 C8 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1387 13 C9 -1.9640 0.8500 0.3640 C.ar 1 UNK 0.0369 14 C10 -3.3200 0.6360 0.6120 C.ar 1 UNK 0.0031 15 H 4.9140 -0.6820 -0.0630 H 1 UNK 0.0916 @BOND 1 1 2 1 2 1 7 1 3 2 12 1 4 3 7 1 5 3 4 1 6 4 5 1 7 4 15 1 8 4 8 1 9 5 6 1 10 6 7 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00533_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.2373 2 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.4727 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3268 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2309 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3280 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1781 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1907 8 C4 5.1550 1.3580 0.6440 C.3 1 UNK 0.0352 9 C5 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0002 10 C6 -3.6000 -0.1960 -1.6390 C.ar 1 UNK 0.0031 11 C7 -2.2440 0.0170 -1.8870 C.ar 1 UNK 0.0369 12 C8 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1387 13 C9 -1.9640 0.8500 0.3640 C.ar 1 UNK 0.0369 14 C10 -3.3200 0.6360 0.6120 C.ar 1 UNK 0.0031 15 H 4.6280 2.3240 0.6460 H 1 UNK 0.0364 @BOND 1 1 2 1 2 1 7 1 3 2 12 1 4 3 7 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 6 7 1 10 8 15 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00533_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7860 0.6390 -0.0160 C.3 1 UNK 0.2373 2 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.4727 3 O1 3.0840 0.1460 0.5580 O.3 1 UNK -0.3265 4 C1 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2354 5 O2 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3278 6 C2 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1781 7 C3 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1907 8 C4 5.1550 1.3580 0.6440 C.3 1 UNK 0.0665 9 C5 -4.1380 0.1130 -0.3900 C.ar 1 UNK -0.0449 10 C6 -3.6000 -0.1960 -1.6390 C.ar 1 UNK -0.0052 11 C7 -2.2440 0.0170 -1.8870 C.ar 1 UNK 0.0363 12 C8 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1386 13 C9 -1.9640 0.8500 0.3640 C.ar 1 UNK 0.0363 14 C10 -3.3200 0.6360 0.6120 C.ar 1 UNK -0.0052 15 H -5.2070 -0.0560 -0.1940 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 7 1 3 2 12 1 4 3 7 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 6 7 1 10 9 10 ar 11 9 15 1 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00534_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3309 2 C 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2124 3 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3309 4 C1 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1765 5 C2 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1765 6 H 4.9340 1.0540 0.4390 H 1 UNK 0.0963 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF00534_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0840 0.1460 0.5580 O.3 1 UNK -0.3310 2 C 4.3670 0.2720 -0.0880 C.3 1 UNK 0.2937 3 O1 4.1570 0.6960 -1.4500 O.3 1 UNK -0.3245 4 C1 2.7770 1.0550 -1.5250 C.3 1 UNK 0.1701 5 C2 2.1310 0.1510 -0.5080 C.3 1 UNK 0.1261 6 H 1.1530 0.5060 -0.1500 H 1 UNK 0.0655 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF00536_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2800 -0.3740 -0.0300 C.ar 1 UNK 0.0003 2 C1 -1.5010 -1.3400 0.9520 C.ar 1 UNK -0.0025 3 C2 -2.6680 -2.1030 0.9300 C.ar 1 UNK -0.0003 4 C3 -3.6140 -1.9010 -0.0750 C.ar 1 UNK -0.0000 5 C4 -3.3930 -0.9360 -1.0580 C.ar 1 UNK -0.0003 6 C5 -2.2260 -0.1730 -1.0350 C.ar 1 UNK -0.0025 7 O -0.1230 1.0450 2.3890 O.2 1 UNK -0.2711 8 C6 -0.0450 1.4070 1.2210 C.2 1 UNK 0.2672 9 N 0.0000 2.7130 0.7980 N.am 1 UNK -0.1248 10 C7 0.0520 2.7940 -0.5700 C.2 1 UNK 0.3462 11 O1 0.0900 3.8140 -1.2440 O.2 1 UNK -0.2487 12 N1 0.0500 1.4870 -1.0510 N.am 1 UNK -0.1812 13 C8 0.0040 0.4650 -0.0050 C.3 1 UNK 0.1510 14 H 0.9190 -0.1410 -0.0790 H 1 UNK 0.0667 @BOND 1 1 6 ar 2 1 13 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 13 1 10 8 9 am 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 1 @MOLECULE FDBF00536_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7870 1.2930 1.7330 O.2 1 UNK -0.2724 2 C 0.9610 0.3140 1.0200 C.2 1 UNK 0.2535 3 N 2.0690 0.0190 0.2530 N.am 1 UNK -0.2366 4 C1 1.8970 -1.1630 -0.4410 C.2 1 UNK 0.3265 5 O1 2.6860 -1.6980 -1.2100 O.2 1 UNK -0.2506 6 N1 0.6330 -1.6500 -0.1010 N.am 1 UNK -0.1761 7 C2 -0.0580 -0.8020 0.8400 C.3 1 UNK 0.1952 8 C3 -1.3480 -0.3040 0.2960 C.ar 1 UNK 0.0062 9 C4 -2.5450 -0.9480 0.6230 C.ar 1 UNK -0.0021 10 C5 -3.7560 -0.4810 0.1130 C.ar 1 UNK -0.0003 11 C6 -3.7760 0.6330 -0.7270 C.ar 1 UNK -0.0000 12 C7 -2.5840 1.2790 -1.0570 C.ar 1 UNK -0.0003 13 C8 -1.3730 0.8110 -0.5460 C.ar 1 UNK -0.0021 14 H 2.9720 0.6430 0.1840 H 1 UNK 0.1592 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 3 14 1 6 4 5 2 7 4 6 am 8 6 7 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00536_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4040 0.2010 1.7120 O.2 1 UNK -0.2724 2 C 0.2820 0.3260 0.4980 C.2 1 UNK 0.2535 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2366 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3265 5 O1 1.4380 0.9930 -2.6930 O.2 1 UNK -0.2506 6 N1 -0.5220 0.3250 -1.6310 N.am 1 UNK -0.1761 7 C2 -1.0230 0.0520 -0.2860 C.3 1 UNK 0.1952 8 C3 -1.4250 -1.4130 -0.0720 C.ar 1 UNK 0.0062 9 C4 -1.8530 -1.8460 1.1850 C.ar 1 UNK -0.0021 10 C5 -2.2180 -3.1780 1.3810 C.ar 1 UNK -0.0003 11 C6 -2.1560 -4.0800 0.3190 C.ar 1 UNK -0.0000 12 C7 -1.7280 -3.6510 -0.9370 C.ar 1 UNK -0.0003 13 C8 -1.3630 -2.3200 -1.1320 C.ar 1 UNK -0.0021 14 H 2.2970 0.9710 -0.0740 H 1 UNK 0.1592 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 3 14 1 6 4 5 2 7 4 6 am 8 6 7 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00537_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7870 1.2930 1.7330 O.2 1 UNK -0.2682 2 C 0.9610 0.3140 1.0200 C.2 1 UNK 0.2696 3 N 2.0690 0.0190 0.2530 N.am 1 UNK -0.2334 4 C1 1.8970 -1.1630 -0.4410 C.2 1 UNK 0.3304 5 O1 2.6860 -1.6980 -1.2100 O.2 1 UNK -0.2502 6 N1 0.6330 -1.6500 -0.1010 N.am 1 UNK -0.1560 7 C2 -0.0580 -0.8020 0.8400 C.2 1 UNK 0.1482 8 H 2.9720 0.6430 0.1840 H 1 UNK 0.1595 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 3 8 1 6 4 5 2 7 4 6 1 8 6 7 2 @MOLECULE FDBF00538_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4340 -0.5220 -0.1290 C.2 1 UNK -0.0451 2 C1 0.4340 0.5210 -0.1290 C.2 1 UNK -0.0089 3 O -5.9860 0.2500 -0.1270 O.3 1 UNK -0.2866 4 C2 -4.6380 0.0630 -0.1270 C.ar 1 UNK 0.1957 5 C3 -3.9480 -0.0330 -1.3350 C.ar 1 UNK 0.0420 6 C4 -2.5660 -0.2250 -1.3360 C.ar 1 UNK 0.0027 7 C5 -1.9020 -0.3170 -0.1290 C.ar 1 UNK -0.0075 8 C6 -2.5650 -0.2250 1.0800 C.ar 1 UNK 0.0027 9 C7 -3.9460 -0.0330 1.0810 C.ar 1 UNK 0.0420 10 H -0.1310 -1.5780 -0.1670 H 1 UNK 0.0630 @BOND 1 1 10 1 2 1 2 2 3 1 7 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00538_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.5055 2 C 4.6280 2.4820 -0.2580 C.2 1 UNK 0.0000 3 C1 3.4690 3.1500 -0.3900 C.2 1 UNK 0.0000 4 C2 4.6680 0.9690 -0.2310 C.ar 1 UNK 0.0002 5 C3 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0031 6 C4 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0366 7 C5 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1337 8 C6 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0366 9 C7 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0031 10 H 4.0070 -3.7270 0.3780 H 1 UNK 0.2922 @BOND 1 1 7 1 2 1 10 1 3 2 3 2 4 2 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00538_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.2866 2 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0089 3 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0528 4 C2 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0004 5 C3 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0033 6 C4 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0420 7 C5 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1957 8 C6 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0420 9 C7 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0033 10 H 2.5060 2.6500 -0.5680 H 1 UNK 0.0624 @BOND 1 1 7 1 2 2 3 2 3 2 4 1 4 3 10 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00538_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4150 1.5130 -0.8050 O.3 1 UNK -0.2866 2 C -1.9840 0.1900 -0.0890 C.2 1 UNK -0.0089 3 C1 -2.3780 -1.1240 0.0090 C.2 1 UNK -0.0528 4 C2 -0.5840 0.5340 -0.2750 C.ar 1 UNK -0.0004 5 C3 -0.0590 0.6500 -1.5620 C.ar 1 UNK 0.0033 6 C4 1.2850 0.9790 -1.7400 C.ar 1 UNK 0.0420 7 C5 2.0950 1.1900 -0.6300 C.ar 1 UNK 0.1957 8 C6 1.5790 1.0770 0.6560 C.ar 1 UNK 0.0420 9 C7 0.2350 0.7470 0.8340 C.ar 1 UNK 0.0033 10 H -1.6660 -1.9600 -0.0450 H 1 UNK 0.0624 @BOND 1 1 7 1 2 2 4 1 3 2 3 2 4 3 10 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00539_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4340 -0.5220 -0.1290 C.2 1 UNK -0.0305 2 C1 0.4340 0.5210 -0.1290 C.2 1 UNK -0.0571 3 C2 -0.0170 -1.9790 -0.1820 C.3 1 UNK 0.0257 4 C3 0.1890 -2.5720 1.2060 C.3 1 UNK 0.0050 5 O -5.9860 0.2500 -0.1270 O.3 1 UNK -0.2866 6 C4 -4.6380 0.0630 -0.1270 C.ar 1 UNK 0.1957 7 C5 -3.9480 -0.0330 -1.3350 C.ar 1 UNK 0.0420 8 C6 -2.5660 -0.2250 -1.3360 C.ar 1 UNK 0.0030 9 C7 -1.9020 -0.3170 -0.1290 C.ar 1 UNK -0.0044 10 C8 -2.5650 -0.2250 1.0800 C.ar 1 UNK 0.0030 11 C9 -3.9460 -0.0330 1.0810 C.ar 1 UNK 0.0420 12 H 0.1310 1.5780 -0.1680 H 1 UNK 0.0621 @BOND 1 1 3 1 2 1 2 2 3 1 9 1 4 2 12 1 5 3 4 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00541_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6460 -0.1890 2.7630 Cl 1 UNK -0.0825 2 C 1.2610 -1.1960 1.5030 C.ar 1 UNK 0.0551 3 C1 0.9180 -1.1180 0.2110 C.ar 1 UNK 0.0049 4 C2 1.3570 -1.8700 -0.8150 C.ar 1 UNK -0.0019 5 C3 2.2890 -2.8560 -0.4900 C.ar 1 UNK -0.0002 6 C4 2.7070 -3.0110 0.8320 C.ar 1 UNK 0.0008 7 C5 2.1920 -2.1820 1.8280 C.ar 1 UNK 0.0111 8 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3095 9 C6 -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0980 10 C7 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.1193 11 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2223 12 C8 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.1786 13 C9 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0884 14 H -1.1460 -0.0540 0.2630 H 1 UNK 0.0603 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF00541_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6460 -0.1890 2.7630 Cl 1 UNK -0.0825 2 C 1.2610 -1.1960 1.5030 C.ar 1 UNK 0.0551 3 C1 0.9180 -1.1180 0.2110 C.ar 1 UNK 0.0049 4 C2 1.3570 -1.8700 -0.8150 C.ar 1 UNK -0.0019 5 C3 2.2890 -2.8560 -0.4900 C.ar 1 UNK -0.0002 6 C4 2.7070 -3.0110 0.8320 C.ar 1 UNK 0.0008 7 C5 2.1920 -2.1820 1.8280 C.ar 1 UNK 0.0111 8 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3095 9 C6 -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0980 10 C7 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.1193 11 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2223 12 C8 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.1786 13 C9 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0884 14 H 0.4470 0.9000 0.0010 H 1 UNK 0.0603 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF00542_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3095 2 C -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0980 3 C1 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.1193 4 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2223 5 C2 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.1786 6 C3 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0875 7 C4 -1.4990 -0.0740 0.4300 C.ar 1 UNK -0.0057 8 C5 -2.4570 0.9030 0.1600 C.ar 1 UNK -0.0028 9 C6 -3.7160 0.8310 0.7570 C.ar 1 UNK -0.0003 10 C7 -4.0160 -0.2190 1.6250 C.ar 1 UNK -0.0000 11 C8 -3.0580 -1.1960 1.8960 C.ar 1 UNK -0.0003 12 C9 -1.8000 -1.1240 1.2990 C.ar 1 UNK -0.0028 13 H 0.5800 -0.7650 0.0790 H 1 UNK 0.0603 @BOND 1 1 2 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 13 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00542_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3095 2 C -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0980 3 C1 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.1193 4 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2223 5 C2 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.1786 6 C3 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0875 7 C4 -1.4990 -0.0740 0.4300 C.ar 1 UNK -0.0057 8 C5 -2.4570 0.9030 0.1600 C.ar 1 UNK -0.0028 9 C6 -3.7160 0.8310 0.7570 C.ar 1 UNK -0.0003 10 C7 -4.0160 -0.2190 1.6250 C.ar 1 UNK -0.0000 11 C8 -3.0580 -1.1960 1.8960 C.ar 1 UNK -0.0003 12 C9 -1.8000 -1.1240 1.2990 C.ar 1 UNK -0.0028 13 H 0.4470 0.9000 0.0010 H 1 UNK 0.0603 @BOND 1 1 2 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 13 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00542_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3920 -0.1900 -0.4910 C.ar 1 UNK 0.0004 2 C1 -0.3900 0.3560 -1.5100 C.ar 1 UNK -0.0030 3 C2 -1.7720 0.4540 -1.3520 C.ar 1 UNK -0.0086 4 C3 -2.3730 0.0050 -0.1760 C.ar 1 UNK -0.0451 5 C4 -1.5920 -0.5420 0.8420 C.ar 1 UNK -0.0086 6 C5 -0.2100 -0.6400 0.6840 C.ar 1 UNK -0.0030 7 N 2.4630 -1.5480 -0.0920 N.ar 1 UNK -0.3036 8 C6 3.0020 -1.6420 1.1250 C.ar 1 UNK 0.0983 9 C7 3.3970 -2.9580 1.1840 C.ar 1 UNK 0.1193 10 N1 3.0940 -3.6190 0.0200 N.ar 1 UNK -0.2223 11 C8 2.5190 -2.7140 -0.7390 C.ar 1 UNK 0.1789 12 C9 1.8700 -0.2940 -0.6590 C.3 1 UNK 0.1343 13 H -3.4640 0.0810 -0.0520 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 12 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 7 11 ar 10 7 12 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar @MOLECULE FDBF00542_H_4 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3920 -0.1900 -0.4910 C.ar 1 UNK -0.0057 2 C1 -0.3900 0.3560 -1.5100 C.ar 1 UNK -0.0028 3 C2 -1.7720 0.4540 -1.3520 C.ar 1 UNK -0.0003 4 C3 -2.3730 0.0050 -0.1760 C.ar 1 UNK -0.0000 5 C4 -1.5920 -0.5420 0.8420 C.ar 1 UNK -0.0003 6 C5 -0.2100 -0.6400 0.6840 C.ar 1 UNK -0.0028 7 N 2.4630 -1.5480 -0.0920 N.ar 1 UNK -0.3095 8 C6 3.0020 -1.6420 1.1250 C.ar 1 UNK 0.0980 9 C7 3.3970 -2.9580 1.1840 C.ar 1 UNK 0.1193 10 N1 3.0940 -3.6190 0.0200 N.ar 1 UNK -0.2223 11 C8 2.5190 -2.7140 -0.7390 C.ar 1 UNK 0.1786 12 C9 1.8700 -0.2940 -0.6590 C.3 1 UNK 0.0875 13 H 2.4730 0.5850 -0.3900 H 1 UNK 0.0603 @BOND 1 1 2 ar 2 1 12 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 ar 9 7 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF00544_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6460 -0.1890 2.7630 Cl 1 UNK -0.0825 2 C 1.2610 -1.1960 1.5030 C.ar 1 UNK 0.0554 3 C1 0.9180 -1.1180 0.2110 C.ar 1 UNK 0.0070 4 C2 1.3570 -1.8700 -0.8150 C.ar 1 UNK -0.0017 5 C3 2.2890 -2.8560 -0.4900 C.ar 1 UNK -0.0002 6 C4 2.7070 -3.0110 0.8320 C.ar 1 UNK 0.0008 7 C5 2.1920 -2.1820 1.8280 C.ar 1 UNK 0.0111 8 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3077 9 C6 -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0982 10 C7 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.1193 11 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2223 12 C8 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.1787 13 C9 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0899 14 C10 -1.4990 -0.0740 0.4300 C.ar 1 UNK -0.0035 15 C11 -2.4570 0.9030 0.1600 C.ar 1 UNK -0.0025 16 C12 -3.7160 0.8310 0.7570 C.ar 1 UNK -0.0003 17 C13 -4.0160 -0.2190 1.6250 C.ar 1 UNK -0.0000 18 C14 -3.0580 -1.1960 1.8960 C.ar 1 UNK -0.0003 19 C15 -1.8000 -1.1240 1.2990 C.ar 1 UNK -0.0025 20 H 0.4470 0.9000 0.0010 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 20 1 16 13 14 1 17 14 15 ar 18 14 19 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar @MOLECULE FDBF00544_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6460 -0.1890 2.7630 Cl 1 UNK -0.0825 2 C 1.2610 -1.1960 1.5030 C.ar 1 UNK 0.0554 3 C1 0.9180 -1.1180 0.2110 C.ar 1 UNK 0.0070 4 C2 1.3570 -1.8700 -0.8150 C.ar 1 UNK -0.0017 5 C3 2.2890 -2.8560 -0.4900 C.ar 1 UNK -0.0002 6 C4 2.7070 -3.0110 0.8320 C.ar 1 UNK 0.0008 7 C5 2.1920 -2.1820 1.8280 C.ar 1 UNK 0.0111 8 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3077 9 C6 -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0982 10 C7 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.1193 11 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2223 12 C8 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.1787 13 C9 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0899 14 C10 0.7250 1.3130 0.0980 C.ar 1 UNK -0.0035 15 C11 0.1560 2.2190 0.9060 C.ar 1 UNK -0.0025 16 C12 0.9180 3.3570 1.1720 C.ar 1 UNK -0.0003 17 C13 2.1860 3.4940 0.6070 C.ar 1 UNK -0.0000 18 C14 2.6920 2.4940 -0.2240 C.ar 1 UNK -0.0003 19 C15 1.9290 1.3560 -0.4900 C.ar 1 UNK -0.0025 20 H -1.1460 -0.0540 0.2630 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 16 13 20 1 17 14 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar @MOLECULE FDBF00545_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4390 -0.0900 -1.7150 N.ar 1 UNK -0.3077 2 C -0.1080 0.8550 -2.5650 C.ar 1 UNK 0.0982 3 C1 -0.5570 0.3260 -3.7520 C.ar 1 UNK 0.1193 4 N1 -1.1340 -0.9040 -3.5600 N.ar 1 UNK -0.2223 5 C2 -1.0360 -1.1220 -2.2670 C.ar 1 UNK 0.1787 6 C3 -0.1540 0.0030 -0.2080 C.3 1 UNK 0.0891 7 C4 -1.4990 -0.0740 0.4300 C.ar 1 UNK -0.0036 8 C5 -2.4570 0.9030 0.1600 C.ar 1 UNK -0.0025 9 C6 -3.7160 0.8310 0.7570 C.ar 1 UNK -0.0003 10 C7 -4.0160 -0.2190 1.6250 C.ar 1 UNK -0.0000 11 C8 -3.0580 -1.1960 1.8960 C.ar 1 UNK -0.0003 12 C9 -1.8000 -1.1240 1.2990 C.ar 1 UNK -0.0025 13 C10 0.7250 1.3130 0.0980 C.ar 1 UNK -0.0036 14 C11 0.1560 2.2190 0.9060 C.ar 1 UNK -0.0025 15 C12 0.9180 3.3570 1.1720 C.ar 1 UNK -0.0003 16 C13 2.1860 3.4940 0.6070 C.ar 1 UNK -0.0000 17 C14 2.6920 2.4940 -0.2240 C.ar 1 UNK -0.0003 18 C15 1.9290 1.3560 -0.4900 C.ar 1 UNK -0.0025 19 H 0.5800 -0.7650 0.0790 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 19 1 8 6 13 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF00545_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3920 -0.1900 -0.4910 C.ar 1 UNK 0.0024 2 C1 -0.3900 0.3560 -1.5100 C.ar 1 UNK -0.0028 3 C2 -1.7720 0.4540 -1.3520 C.ar 1 UNK -0.0086 4 C3 -2.3730 0.0050 -0.1760 C.ar 1 UNK -0.0451 5 C4 -1.5920 -0.5420 0.8420 C.ar 1 UNK -0.0086 6 C5 -0.2100 -0.6400 0.6840 C.ar 1 UNK -0.0028 7 C6 2.7140 0.9360 -0.2820 C.ar 1 UNK 0.0025 8 C7 3.8610 1.1800 -0.9940 C.ar 1 UNK -0.0021 9 C8 4.6260 2.2950 -0.6520 C.ar 1 UNK -0.0003 10 C9 4.2170 3.1290 0.3890 C.ar 1 UNK -0.0000 11 C10 3.0440 2.8480 1.0880 C.ar 1 UNK -0.0003 12 C11 2.2790 1.7320 0.7470 C.ar 1 UNK -0.0021 13 N 2.4630 -1.5480 -0.0920 N.ar 1 UNK -0.3020 14 C12 3.0020 -1.6420 1.1250 C.ar 1 UNK 0.0985 15 C13 3.3970 -2.9580 1.1840 C.ar 1 UNK 0.1193 16 N1 3.0940 -3.6190 0.0200 N.ar 1 UNK -0.2223 17 C14 2.5190 -2.7140 -0.7390 C.ar 1 UNK 0.1791 18 C15 1.8700 -0.2940 -0.6590 C.3 1 UNK 0.1321 19 H -3.4640 0.0810 -0.0520 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 18 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 19 1 7 4 5 ar 8 5 6 ar 9 7 8 ar 10 7 18 1 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 17 ar 17 13 18 1 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF00547_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.2050 1.4290 -0.8040 Cl 1 UNK -0.1141 2 C -2.5800 0.7050 -0.8920 C.3 1 UNK 0.0904 3 C1 -2.1300 0.1910 0.4650 C.3 1 UNK -0.0088 4 H -1.1260 -0.2580 0.4350 H 1 UNK 0.0325 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 @MOLECULE FDBF00547_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.1530 -2.7250 2.3840 Cl 1 UNK -0.1196 2 C -1.8920 -2.8850 0.6180 C.3 1 UNK 0.0581 3 C1 -1.0600 -4.1370 0.3520 C.3 1 UNK 0.0129 4 H -1.4440 -1.9790 0.1830 H 1 UNK 0.0486 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 @MOLECULE FDBF00549_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.2050 1.4290 -0.8040 Cl 1 UNK -0.1118 2 C -2.5800 0.7050 -0.8920 C.3 1 UNK 0.1161 3 O 0.3100 1.5770 0.8900 O.2 1 UNK -0.2493 4 C1 0.3520 0.3660 0.6490 C.2 1 UNK 0.3398 5 N -0.8000 -0.4040 0.4260 N.am 1 UNK -0.2850 6 N1 1.5580 -0.3290 0.5800 N.am 1 UNK -0.0693 7 C2 -2.1300 0.1910 0.4650 C.3 1 UNK 0.1085 8 H -0.7130 -1.4800 0.2110 H 1 UNK 0.1511 @BOND 1 1 2 1 2 2 7 1 3 3 4 2 4 4 5 am 5 4 6 am 6 5 8 1 7 5 7 1 @MOLECULE FDBF00549_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.6920 -0.4400 -1.6890 Cl 1 UNK -0.1118 2 C 3.4250 0.8630 -0.5050 C.3 1 UNK 0.1183 3 O 0.3100 1.5770 0.8900 O.2 1 UNK -0.2494 4 C1 0.3520 0.3660 0.6490 C.2 1 UNK 0.3358 5 N -0.8000 -0.4040 0.4260 N.am 1 UNK -0.2156 6 N1 1.5580 -0.3290 0.5800 N.am 1 UNK -0.1861 7 C2 2.8300 0.3240 0.7850 C.3 1 UNK 0.1343 8 H -1.8040 0.0450 0.4560 H 1 UNK 0.1745 @BOND 1 1 2 1 2 2 7 1 3 3 4 2 4 4 5 am 5 4 6 am 6 5 8 1 7 6 7 1 @MOLECULE FDBF00551_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.2050 1.4290 -0.8040 Cl 1 UNK -0.1118 2 C -2.5800 0.7050 -0.8920 C.3 1 UNK 0.1161 3 O 0.3100 1.5770 0.8900 O.2 1 UNK -0.2510 4 C1 0.3520 0.3660 0.6490 C.2 1 UNK 0.3201 5 N -0.8000 -0.4040 0.4260 N.am 1 UNK -0.2863 6 N1 1.5580 -0.3290 0.5800 N.am 1 UNK -0.1867 7 C2 -2.1300 0.1910 0.4650 C.3 1 UNK 0.1085 8 C3 2.8300 0.3240 0.7850 C.3 1 UNK 0.1402 9 H -0.7130 -1.4800 0.2110 H 1 UNK 0.1511 @BOND 1 1 2 1 2 2 7 1 3 3 4 2 4 4 5 am 5 4 6 am 6 5 9 1 7 5 7 1 8 6 8 1 @MOLECULE FDBF00551_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.2050 1.4290 -0.8040 Cl 1 UNK -0.1118 2 C -2.5800 0.7050 -0.8920 C.3 1 UNK 0.1183 3 O 0.3100 1.5770 0.8900 O.2 1 UNK -0.2492 4 C1 0.3520 0.3660 0.6490 C.2 1 UNK 0.3390 5 N -0.8000 -0.4040 0.4260 N.am 1 UNK -0.1859 6 N1 1.5580 -0.3290 0.5800 N.am 1 UNK -0.1918 7 C2 -2.1300 0.1910 0.4650 C.3 1 UNK 0.1343 8 C3 2.8300 0.3240 0.7850 C.3 1 UNK 0.0913 9 H 3.2610 0.7150 -0.1490 H 1 UNK 0.0559 @BOND 1 1 2 1 2 2 7 1 3 3 4 2 4 4 5 am 5 4 6 am 6 5 7 1 7 6 8 1 8 8 9 1 @MOLECULE FDBF00552_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6490 1.1010 0.3720 O.2 1 UNK -0.3624 2 N -4.0140 0.9300 0.5680 N.ar 1 UNK -0.0824 3 C -4.2530 -0.3440 0.2430 C.ar 1 UNK 0.0963 4 C1 -3.0880 -1.0190 -0.1600 C.ar 1 UNK 0.0239 5 C2 -2.0950 -0.0680 -0.0640 C.ar 1 UNK 0.1283 6 C3 -2.9540 -2.4220 -0.5870 C.3 1 UNK 0.0350 7 C4 -5.6230 -0.8740 0.3380 C.3 1 UNK 0.0553 8 H -1.0290 -0.2100 -0.2950 H 1 UNK 0.1060 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 6 1 7 4 5 ar 8 5 8 1 @MOLECULE FDBF00553_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8350 -0.2010 0.1000 C.ar 1 UNK 0.0465 2 C1 1.5060 0.2170 -1.0160 C.ar 1 UNK -0.0084 3 C2 2.5850 1.0830 -0.8450 C.ar 1 UNK -0.0030 4 C3 2.9510 1.4980 0.4350 C.ar 1 UNK -0.0002 5 C4 2.2380 1.0460 1.5450 C.ar 1 UNK 0.0013 6 C5 1.1590 0.1790 1.3750 C.ar 1 UNK 0.0144 7 C6 1.1360 -0.2110 -2.3990 C.3 1 UNK 0.0323 8 O -2.6020 -1.3080 -0.4350 O.2 1 UNK -0.2698 9 C7 -1.6040 -0.6190 -0.2270 C.2 1 UNK 0.2493 10 N -0.2920 -1.1040 -0.0550 N.am 1 UNK -0.2806 11 C8 -1.7540 0.8660 -0.1580 C.2 1 UNK 0.0535 12 C9 -2.9140 1.4070 0.2370 C.2 1 UNK -0.0211 13 C10 -3.1530 2.8800 0.3030 C.3 1 UNK 0.0309 14 H -0.0680 -2.1800 -0.0990 H 1 UNK 0.1552 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 7 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 8 9 2 10 9 11 1 11 9 10 am 12 10 14 1 13 11 12 2 14 12 13 1 @MOLECULE FDBF00553_H_2 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2701 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 10 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 11 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 12 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 13 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3353 14 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0406 15 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0678 16 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0143 17 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0143 18 C14 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1295 19 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0815 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 15 1 10 8 9 am 11 10 12 1 12 10 14 1 13 10 11 1 14 13 14 ar 15 13 17 ar 16 13 18 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 19 1 @MOLECULE FDBF00553_H_3 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2695 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 10 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 11 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 12 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 13 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3279 14 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0406 15 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0607 16 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0223 17 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0674 18 C14 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1301 19 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0647 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 15 1 10 8 9 am 11 10 12 1 12 10 14 1 13 10 11 1 14 13 14 ar 15 13 17 ar 16 13 18 1 17 14 15 ar 18 15 16 ar 19 16 19 1 20 16 17 ar @MOLECULE FDBF00553_H_4 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2701 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 10 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 11 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 12 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 13 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3337 14 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0408 15 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0685 16 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0243 17 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0755 18 C14 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0802 19 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 15 1 10 8 9 am 11 10 12 1 12 10 14 1 13 10 11 1 14 13 14 ar 15 13 17 ar 16 13 18 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 18 19 1 @MOLECULE FDBF00554_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6020 -1.3080 -0.4350 O.2 1 UNK -0.2702 2 C -1.6040 -0.6190 -0.2270 C.2 1 UNK 0.2457 3 N -0.2920 -1.1040 -0.0550 N.am 1 UNK -0.3009 4 C1 -1.7540 0.8660 -0.1580 C.2 1 UNK 0.0532 5 C2 -2.9140 1.4070 0.2370 C.2 1 UNK -0.0211 6 C3 -3.1530 2.8800 0.3030 C.3 1 UNK 0.0309 7 C4 0.0080 -2.5450 -0.1140 C.3 1 UNK 0.0898 8 C5 -0.0980 -3.1890 1.2530 C.3 1 UNK 0.0230 9 H 0.5620 -0.4200 0.0630 H 1 UNK 0.1497 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 7 1 5 3 9 1 6 4 5 2 7 5 6 1 8 7 8 1 @MOLECULE FDBF00555_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6020 -1.3080 -0.4350 O.2 1 UNK -0.2686 2 C -1.6040 -0.6190 -0.2270 C.2 1 UNK 0.2612 3 N -0.2920 -1.1040 -0.0550 N.am 1 UNK -0.2301 4 C1 -1.7540 0.8660 -0.1580 C.2 1 UNK 0.0547 5 C2 -2.9140 1.4070 0.2370 C.2 1 UNK -0.0211 6 C3 -3.1530 2.8800 0.3030 C.3 1 UNK 0.0309 7 H 0.5620 -0.4200 0.0630 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 7 1 5 4 5 2 6 5 6 1 @MOLECULE FDBF00555_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6020 -1.3080 -0.4350 O.2 1 UNK -0.2686 2 C -1.6040 -0.6190 -0.2270 C.2 1 UNK 0.2612 3 N -0.2920 -1.1040 -0.0550 N.am 1 UNK -0.2301 4 C1 -1.7540 0.8660 -0.1580 C.2 1 UNK 0.0547 5 C2 -2.9140 1.4070 0.2370 C.2 1 UNK -0.0211 6 C3 -3.1530 2.8800 0.3030 C.3 1 UNK 0.0309 7 H -0.0680 -2.1800 -0.0990 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 7 1 5 4 5 2 6 5 6 1 @MOLECULE FDBF00555_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9350 2.1240 -0.7150 O.2 1 UNK -0.2667 2 C -2.0100 1.5450 -0.6080 C.2 1 UNK 0.2840 3 N -2.2190 0.1650 -0.4920 N.am 1 UNK -0.0837 4 C1 -3.2990 2.3000 -0.5890 C.2 1 UNK 0.0562 5 C2 -3.3060 3.6360 -0.6900 C.2 1 UNK -0.0259 6 C3 -4.5630 4.4540 -0.6860 C.3 1 UNK -0.0000 7 H -4.5590 5.1990 0.1230 H 1 UNK 0.0361 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 4 5 2 5 5 6 1 6 6 7 1 @MOLECULE FDBF00556_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4050 -1.8150 0.3760 O.2 1 UNK -0.4211 2 C 3.4160 -0.8620 0.5870 C.ar 1 UNK 0.1517 3 C1 3.3460 0.3920 -0.0110 C.ar 1 UNK 0.0734 4 C2 2.1960 0.6990 -0.8650 C.ar 1 UNK 0.2005 5 O1 2.2150 1.9620 -1.4170 O.3 1 UNK -0.2866 6 C3 1.2230 -0.2090 -1.0680 C.ar 1 UNK 0.0884 7 C4 1.3030 -1.5550 -0.4280 C.ar 1 UNK 0.3445 8 O2 0.4360 -2.4070 -0.5980 O.2 1 UNK -0.2447 9 C5 4.3870 1.2960 0.2400 C.ar 1 UNK 0.0062 10 C6 5.4570 0.9390 1.0670 C.ar 1 UNK 0.0003 11 C7 5.5010 -0.3250 1.6540 C.ar 1 UNK 0.0031 12 C8 4.4760 -1.2340 1.4150 C.ar 1 UNK 0.0377 13 C9 0.0110 -0.0060 -1.9010 C.3 1 UNK 0.0101 14 H -0.8890 0.1480 -1.2880 H 1 UNK 0.0364 @BOND 1 1 7 ar 2 1 2 ar 3 2 3 ar 4 2 12 ar 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 13 1 10 6 7 ar 11 7 8 2 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF00557_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4050 -1.8150 0.3760 O.2 1 UNK -0.4213 2 C 3.4160 -0.8620 0.5870 C.ar 1 UNK 0.1517 3 C1 3.3460 0.3920 -0.0110 C.ar 1 UNK 0.0731 4 C2 2.1960 0.6990 -0.8650 C.ar 1 UNK 0.1970 5 O1 2.2150 1.9620 -1.4170 O.3 1 UNK -0.2869 6 C3 1.2230 -0.2090 -1.0680 C.ar 1 UNK 0.0703 7 C4 1.3030 -1.5550 -0.4280 C.ar 1 UNK 0.3409 8 O2 0.4360 -2.4070 -0.5980 O.2 1 UNK -0.2451 9 C5 4.3870 1.2960 0.2400 C.ar 1 UNK 0.0062 10 C6 5.4570 0.9390 1.0670 C.ar 1 UNK 0.0003 11 C7 5.5010 -0.3250 1.6540 C.ar 1 UNK 0.0031 12 C8 4.4760 -1.2340 1.4150 C.ar 1 UNK 0.0377 13 H 0.3250 -0.0580 -1.6850 H 1 UNK 0.0728 @BOND 1 1 7 ar 2 1 2 ar 3 2 3 ar 4 2 12 ar 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 13 1 10 6 7 ar 11 7 8 2 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00558_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3150 -0.2400 1.1290 C.3 1 UNK -0.0001 2 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2726 3 C1 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2500 4 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.1792 5 C2 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0695 6 C3 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0019 7 C4 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0287 8 C5 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0048 9 C6 -2.7770 -2.4520 0.9630 C.ar 1 UNK 0.0010 10 C7 -3.6980 -1.6360 0.3030 C.ar 1 UNK 0.0163 11 C8 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.1144 12 H 1.0150 -0.4790 0.3140 H 1 UNK 0.0361 @BOND 1 1 12 1 2 1 7 1 3 2 3 2 4 3 4 am 5 3 11 1 6 4 5 1 7 5 6 ar 8 5 10 ar 9 6 11 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF00559_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2920 -0.5730 -0.0090 C.3 1 UNK -0.0217 2 C1 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0216 3 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2726 4 C2 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2500 5 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.1792 6 C3 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0696 7 C4 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0016 8 C5 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0247 9 C6 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0045 10 C7 -2.7770 -2.4520 0.9630 C.ar 1 UNK 0.0010 11 C8 -3.6980 -1.6360 0.3030 C.ar 1 UNK 0.0163 12 C9 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.1144 13 H 2.3140 -0.2370 0.2210 H 1 UNK 0.0316 @BOND 1 1 13 1 2 1 2 1 3 2 8 1 4 3 4 2 5 4 5 am 6 4 12 1 7 5 6 1 8 6 7 ar 9 6 11 ar 10 7 12 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar @MOLECULE FDBF00562_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0888 2 C1 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0446 3 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2726 4 C2 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2500 5 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.1792 6 C3 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0696 7 C4 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0016 8 C5 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0230 9 C6 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0044 10 C7 -2.7770 -2.4520 0.9630 C.ar 1 UNK 0.0010 11 C8 -3.6980 -1.6360 0.3030 C.ar 1 UNK 0.0163 12 C9 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.1144 13 N1 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2451 14 H 2.6700 0.9620 0.4500 H 1 UNK 0.1414 @BOND 1 1 13 1 2 1 2 1 3 2 8 1 4 3 4 2 5 4 5 am 6 4 12 1 7 5 6 1 8 6 7 ar 9 6 11 ar 10 7 12 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 13 14 1 @MOLECULE FDBF00562_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0888 2 C1 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0446 3 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2726 4 C2 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2500 5 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.1792 6 C3 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0696 7 C4 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0016 8 C5 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0230 9 C6 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0044 10 C7 -2.7770 -2.4520 0.9630 C.ar 1 UNK 0.0010 11 C8 -3.6980 -1.6360 0.3030 C.ar 1 UNK 0.0163 12 C9 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.1144 13 N1 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2451 14 H 3.3400 -0.4140 -0.5090 H 1 UNK 0.1414 @BOND 1 1 13 1 2 1 2 1 3 2 8 1 4 3 4 2 5 4 5 am 6 4 12 1 7 5 6 1 8 6 7 ar 9 6 11 ar 10 7 12 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 13 14 1 @MOLECULE FDBF00562_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0630 2 C1 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0930 3 C2 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0449 4 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2726 5 C3 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2500 6 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.1792 7 C4 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0696 8 C5 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0016 9 C6 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0230 10 C7 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0044 11 C8 -2.7770 -2.4520 0.9630 C.ar 1 UNK 0.0010 12 C9 -3.6980 -1.6360 0.3030 C.ar 1 UNK 0.0163 13 C10 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.1144 14 N1 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2222 15 H 3.5810 -1.6020 -0.8970 H 1 UNK 0.0510 @BOND 1 1 15 1 2 1 14 1 3 2 14 1 4 2 3 1 5 3 9 1 6 4 5 2 7 5 6 am 8 5 13 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 13 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar @MOLECULE FDBF00562_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0859 2 C1 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0733 3 C2 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0432 4 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2726 5 C3 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2500 6 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.1792 7 C4 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0696 8 C5 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0016 9 C6 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0230 10 C7 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0044 11 C8 -2.7770 -2.4520 0.9630 C.ar 1 UNK 0.0010 12 C9 -3.6980 -1.6360 0.3030 C.ar 1 UNK 0.0163 13 C10 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.1144 14 N1 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2960 15 H 2.6700 0.9620 0.4500 H 1 UNK 0.1233 @BOND 1 1 14 1 2 2 14 1 3 2 3 1 4 3 9 1 5 4 5 2 6 5 6 am 7 5 13 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 14 15 1 @MOLECULE FDBF00562_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6780 1.3220 0.5010 C.3 1 UNK 0.0630 2 C1 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0930 3 C2 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0449 4 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2726 5 C3 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2500 6 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.1792 7 C4 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0696 8 C5 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0016 9 C6 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0230 10 C7 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0044 11 C8 -2.7770 -2.4520 0.9630 C.ar 1 UNK 0.0010 12 C9 -3.6980 -1.6360 0.3030 C.ar 1 UNK 0.0163 13 C10 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.1144 14 N1 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2222 15 H 3.7010 1.6540 0.7310 H 1 UNK 0.0510 @BOND 1 1 14 1 2 1 15 1 3 2 14 1 4 2 3 1 5 3 9 1 6 4 5 2 7 5 6 am 8 5 13 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 13 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar @MOLECULE FDBF00562_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6780 1.3220 0.5010 C.3 1 UNK 0.0859 2 C1 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0733 3 C2 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0432 4 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2726 5 C3 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2500 6 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.1792 7 C4 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0696 8 C5 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0016 9 C6 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0230 10 C7 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0044 11 C8 -2.7770 -2.4520 0.9630 C.ar 1 UNK 0.0010 12 C9 -3.6980 -1.6360 0.3030 C.ar 1 UNK 0.0163 13 C10 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.1144 14 N1 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2960 15 H 3.3400 -0.4140 -0.5090 H 1 UNK 0.1233 @BOND 1 1 14 1 2 2 14 1 3 2 3 1 4 3 9 1 5 4 5 2 6 5 6 am 7 5 13 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 14 15 1 @MOLECULE FDBF00562_H_7 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6780 1.3220 0.5010 C.3 1 UNK 0.0460 2 C1 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0894 3 C2 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0766 4 C3 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0434 5 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2726 6 C4 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2500 7 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.1792 8 C5 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0696 9 C6 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0016 10 C7 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0230 11 C8 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0044 12 C9 -2.7770 -2.4520 0.9630 C.ar 1 UNK 0.0010 13 C10 -3.6980 -1.6360 0.3030 C.ar 1 UNK 0.0163 14 C11 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.1144 15 N1 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2752 16 H 3.7010 1.6540 0.7310 H 1 UNK 0.0495 @BOND 1 1 15 1 2 1 16 1 3 2 15 1 4 3 15 1 5 3 4 1 6 4 10 1 7 5 6 2 8 6 7 am 9 6 14 1 10 7 8 1 11 8 9 ar 12 8 13 ar 13 9 14 1 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar @MOLECULE FDBF00562_H_8 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6780 1.3220 0.5010 C.3 1 UNK 0.0894 2 C1 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0460 3 C2 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0766 4 C3 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0434 5 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2726 6 C4 -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2500 7 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.1792 8 C5 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0696 9 C6 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0016 10 C7 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0230 11 C8 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0044 12 C9 -2.7770 -2.4520 0.9630 C.ar 1 UNK 0.0010 13 C10 -3.6980 -1.6360 0.3030 C.ar 1 UNK 0.0163 14 C11 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.1144 15 N1 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2752 16 H 3.5810 -1.6020 -0.8970 H 1 UNK 0.0495 @BOND 1 1 15 1 2 2 16 1 3 2 15 1 4 3 15 1 5 3 4 1 6 4 10 1 7 5 6 2 8 6 7 am 9 6 14 1 10 7 8 1 11 8 9 ar 12 8 13 ar 13 9 14 1 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar @MOLECULE FDBF00564_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5620 2.7900 -1.4850 O.2 1 UNK -0.2726 2 C -3.2230 1.7530 -0.9370 C.2 1 UNK 0.2500 3 N -3.9980 0.6060 -0.7320 N.am 1 UNK -0.1793 4 C1 -3.2710 -0.3780 -0.0700 C.ar 1 UNK 0.0693 5 C2 -1.9840 0.0850 0.1880 C.ar 1 UNK -0.0054 6 C3 -1.0660 -0.7150 0.8410 C.ar 1 UNK -0.0473 7 C4 -1.4720 -1.9950 1.2300 C.ar 1 UNK -0.0085 8 C5 -2.7770 -2.4520 0.9630 C.ar 1 UNK 0.0007 9 C6 -3.6980 -1.6360 0.3030 C.ar 1 UNK 0.0163 10 C7 -1.8380 1.4780 -0.3380 C.3 1 UNK 0.1141 11 H -0.0450 -0.3640 1.0540 H 1 UNK 0.0627 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 10 1 8 5 6 ar 9 6 11 1 10 6 7 ar 11 7 8 ar 12 8 9 ar @MOLECULE FDBF00565_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1390 -1.8580 -2.8010 O.2 1 UNK -0.2416 2 N -0.3130 -0.8230 -1.8990 N.ar 1 UNK -0.0489 3 C -0.0730 -1.3460 -0.6900 C.ar 1 UNK 0.1354 4 C1 -0.1060 -0.7430 0.5720 C.ar 1 UNK -0.0225 5 C2 0.2010 -1.5860 1.6460 C.ar 1 UNK -0.0066 6 C3 0.5240 -2.9580 1.4790 C.ar 1 UNK 0.0011 7 C4 0.5670 -3.5940 0.2250 C.ar 1 UNK 0.0241 8 C5 0.2600 -2.7550 -0.8620 C.ar 1 UNK 0.1426 9 N1 0.2100 -3.0390 -2.1700 N.ar 1 UNK -0.0483 10 H -0.3510 0.3150 0.7490 H 1 UNK 0.0647 @BOND 1 1 9 ar 2 1 2 ar 3 2 3 ar 4 3 8 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00566_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0430 0.3310 0.0010 N.ar 1 UNK -0.1567 2 N1 1.8190 1.4330 0.0000 N.ar 1 UNK -0.1529 3 C 3.0590 0.9370 -0.0010 C.ar 1 UNK 0.0818 4 C1 3.0820 -0.4710 -0.0010 C.ar 1 UNK 0.0289 5 C2 1.7580 -0.8360 0.0000 C.ar 1 UNK 0.0595 6 C3 4.2120 1.8520 -0.0010 C.3 1 UNK 0.0540 7 H 1.2720 -1.8230 0.0010 H 1 UNK 0.0855 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 3 6 1 6 4 5 ar 7 5 7 1 @MOLECULE FDBF00566_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0430 0.3310 0.0010 N.ar 1 UNK -0.2746 2 N1 1.8190 1.4330 0.0000 N.ar 1 UNK -0.1770 3 C 3.0590 0.9370 -0.0010 C.ar 1 UNK 0.0802 4 C1 3.0820 -0.4710 -0.0010 C.ar 1 UNK 0.0364 5 C2 1.7580 -0.8360 0.0000 C.ar 1 UNK 0.0920 6 C3 4.2120 1.8520 -0.0010 C.3 1 UNK 0.0540 7 H -0.0520 0.4280 0.0010 H 1 UNK 0.1890 @BOND 1 1 2 ar 2 1 5 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 3 6 1 7 4 5 ar @MOLECULE FDBF00566_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.2160 0.3100 1.1610 N.ar 1 UNK -0.1567 2 N1 -6.3870 -0.1050 0.6490 N.ar 1 UNK -0.1529 3 C -6.3540 -0.3200 -0.6980 C.ar 1 UNK 0.0818 4 C1 -5.0730 -0.0240 -1.0940 C.ar 1 UNK 0.0289 5 C2 -4.4430 0.3500 0.0890 C.ar 1 UNK 0.0595 6 C3 -7.5350 -0.7780 -1.4480 C.3 1 UNK 0.0540 7 H -3.3950 0.6640 0.2030 H 1 UNK 0.0855 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 6 1 5 3 4 ar 6 4 5 ar 7 5 7 1 @MOLECULE FDBF00567_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.9790 1.0200 -0.1400 N.ar 1 UNK -0.1564 2 N1 2.2530 0.7720 0.2080 N.ar 1 UNK -0.1470 3 C 2.2970 -0.5610 0.2660 C.ar 1 UNK 0.1231 4 C1 1.0610 -1.1600 -0.0420 C.ar 1 UNK 0.0349 5 C2 0.2500 -0.1050 -0.2940 C.ar 1 UNK 0.0599 6 H -0.8120 -0.0620 -0.5770 H 1 UNK 0.0855 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 @MOLECULE FDBF00567_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2742 2 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1710 3 C -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.1215 4 C1 -3.0280 0.3450 0.0110 C.ar 1 UNK 0.0424 5 C2 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.0924 6 H 0.0200 -0.7970 -0.0090 H 1 UNK 0.1890 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00567_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.1564 2 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1470 3 C -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.1231 4 C1 -3.0280 0.3450 0.0110 C.ar 1 UNK 0.0349 5 C2 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.0599 6 H -1.1530 1.5760 -0.0250 H 1 UNK 0.0855 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 @MOLECULE FDBF00567_H_4 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.1470 2 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1564 3 C -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.0599 4 C1 -3.0280 0.3450 0.0110 C.ar 1 UNK 0.0349 5 C2 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.1231 6 H -4.0250 -1.6760 0.0480 H 1 UNK 0.0855 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 6 1 6 4 5 ar @MOLECULE FDBF00567_H_5 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6810 -0.8240 -0.0560 N.ar 1 UNK -0.1470 2 N1 3.7810 -1.5920 -0.1620 N.ar 1 UNK -0.1470 3 C 4.7780 -0.7040 -0.1320 C.ar 1 UNK 0.1154 4 C1 4.3210 0.6220 -0.0090 C.ar 1 UNK -0.0031 5 C2 2.9530 0.5110 0.0390 C.ar 1 UNK 0.1154 6 H 4.8960 1.5580 0.0420 H 1 UNK 0.0662 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 6 1 @MOLECULE FDBF00568_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.1590 -3.3470 -0.0420 S.3 1 UNK -0.1286 2 C 2.4050 -3.3170 -0.4810 C.3 1 UNK 0.1623 3 N 1.0740 -5.2860 0.6330 N.1 1 UNK -0.1950 4 C1 1.6650 -4.4170 0.1420 C.1 1 UNK 0.0851 5 C2 4.6940 -1.8920 -0.9730 C.3 1 UNK 0.0327 6 H 4.4370 -0.9890 -0.4010 H 1 UNK 0.0435 @BOND 1 1 5 1 2 1 2 1 3 2 4 1 4 3 4 3 5 5 6 1 @MOLECULE FDBF00569_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4050 -3.3170 -0.4810 C.3 1 UNK 0.0797 2 H 3.4720 -3.3360 -0.2140 H 1 UNK 0.0480 3 N 1.0740 -5.2860 0.6330 N.1 1 UNK -0.1962 4 C1 1.6650 -4.4170 0.1420 C.1 1 UNK 0.0685 @BOND 1 1 2 1 2 1 4 1 3 3 4 3 @MOLECULE FDBF00571_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6150 -0.6970 2.7580 O.3 1 UNK -0.4701 2 C -1.7340 0.5390 3.4590 C.3 1 UNK 0.2525 3 N 0.5820 -0.2540 1.0560 N.pl3 1 UNK -0.2626 4 C1 -0.7110 -0.4430 0.5500 C.ar 1 UNK 0.0952 5 C2 -1.7960 -0.6620 1.4070 C.ar 1 UNK 0.1531 6 C3 -3.0780 -0.8500 0.8890 C.ar 1 UNK 0.0382 7 C4 -3.2840 -0.8190 -0.4900 C.ar 1 UNK 0.0032 8 C5 -2.2080 -0.6020 -1.3510 C.ar 1 UNK 0.0015 9 C6 -0.9270 -0.4140 -0.8330 C.ar 1 UNK 0.0189 10 H 1.5500 -0.0730 0.5660 H 1 UNK 0.1701 @BOND 1 1 5 1 2 1 2 1 3 3 4 1 4 3 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00571_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6150 -0.6970 2.7580 O.3 1 UNK -0.4701 2 C -1.7340 0.5390 3.4590 C.3 1 UNK 0.2525 3 N 0.5820 -0.2540 1.0560 N.pl3 1 UNK -0.1249 4 C1 -0.7110 -0.4430 0.5500 C.ar 1 UNK 0.1228 5 C2 -1.7960 -0.6620 1.4070 C.ar 1 UNK 0.1547 6 C3 -3.0780 -0.8500 0.8890 C.ar 1 UNK 0.0300 7 C4 -3.2840 -0.8190 -0.4900 C.ar 1 UNK -0.0420 8 C5 -2.2080 -0.6020 -1.3510 C.ar 1 UNK -0.0067 9 C6 -0.9270 -0.4140 -0.8330 C.ar 1 UNK 0.0205 10 H -4.2940 -0.9680 -0.8980 H 1 UNK 0.0631 @BOND 1 1 5 1 2 1 2 1 3 3 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 10 1 10 8 9 ar @MOLECULE FDBF00571_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.5800 -0.0410 -0.2730 C.3 1 UNK 0.1806 2 N -2.5400 -2.1740 0.7640 N.pl3 1 UNK -0.1249 3 C1 -2.2970 -0.8020 0.5330 C.ar 1 UNK 0.1229 4 C2 -3.3490 0.1140 0.5360 C.ar 1 UNK 0.1547 5 C3 -3.0950 1.4670 0.3060 C.ar 1 UNK 0.0383 6 C4 -1.7910 1.9020 0.0740 C.ar 1 UNK 0.0032 7 C5 -0.7400 0.9860 0.0710 C.ar 1 UNK 0.0016 8 C6 -0.9930 -0.3670 0.3000 C.ar 1 UNK 0.0211 9 O -4.6300 -0.2910 0.7610 O.3 1 UNK -0.4785 10 H -6.3610 -0.8130 -0.2330 H 1 UNK 0.0811 @BOND 1 1 10 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00571_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.5800 -0.0410 -0.2730 C.3 1 UNK 0.2525 2 N -2.5400 -2.1740 0.7640 N.pl3 1 UNK -0.1249 3 C1 -2.2970 -0.8020 0.5330 C.ar 1 UNK 0.1223 4 C2 -3.3490 0.1140 0.5360 C.ar 1 UNK 0.1553 5 C3 -3.0950 1.4670 0.3060 C.ar 1 UNK 0.0377 6 C4 -1.7910 1.9020 0.0740 C.ar 1 UNK -0.0051 7 C5 -0.7400 0.9860 0.0710 C.ar 1 UNK -0.0435 8 C6 -0.9930 -0.3670 0.3000 C.ar 1 UNK 0.0128 9 O -4.6300 -0.2910 0.7610 O.3 1 UNK -0.4701 10 H 0.2890 1.3300 -0.1130 H 1 UNK 0.0630 @BOND 1 1 9 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar @MOLECULE FDBF00572_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6150 -0.6970 2.7580 O.3 1 UNK -0.4720 2 C -1.7340 0.5390 3.4590 C.3 1 UNK 0.2524 3 S -5.7570 0.2380 -0.7900 S.O2 1 UNK 0.0750 4 O1 -7.0610 -0.2730 -1.1700 O.2 1 UNK -0.1528 5 O2 -5.5660 0.8950 0.4880 O.2 1 UNK -0.1528 6 N -4.5950 -1.0120 -1.0200 N.pl3 1 UNK -0.1005 7 C1 -5.2560 1.3720 -2.0660 C.3 1 UNK 0.2016 8 C2 -0.7110 -0.4430 0.5500 C.ar 1 UNK -0.0109 9 C3 -1.7960 -0.6620 1.4070 C.ar 1 UNK 0.1323 10 C4 -3.0780 -0.8500 0.8890 C.ar 1 UNK 0.0543 11 C5 -3.2840 -0.8190 -0.4900 C.ar 1 UNK 0.0936 12 C6 -2.2080 -0.6020 -1.3510 C.ar 1 UNK 0.0176 13 C7 -0.9270 -0.4140 -0.8330 C.ar 1 UNK -0.0040 14 H 0.3040 -0.2950 0.9470 H 1 UNK 0.0661 @BOND 1 1 9 1 2 1 2 1 3 3 7 1 4 3 4 2 5 3 6 1 6 3 5 2 7 6 11 1 8 8 13 ar 9 8 14 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF00575_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9270 0.1290 -1.0650 C.3 1 UNK -0.0168 2 C1 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0808 3 O 7.9230 -2.4140 0.8630 O.2 1 UNK -0.2749 4 C2 6.9210 -1.8410 0.4660 C.2 1 UNK 0.2257 5 N 5.8090 -2.5090 0.0840 N.am 1 UNK -0.2713 6 C3 5.8270 -3.9620 0.1290 C.3 1 UNK 0.1790 7 C4 4.4730 -4.5520 0.5750 C.3 1 UNK 0.0315 8 C5 3.5800 -3.4540 1.1850 C.3 1 UNK 0.0039 9 C6 3.3240 -2.3580 0.1310 C.3 1 UNK 0.0216 10 C7 4.6510 -1.7630 -0.3850 C.3 1 UNK 0.0939 11 C8 2.2370 -4.0670 1.6220 C.3 1 UNK 0.0001 12 O1 5.4990 -4.2000 -2.2100 O.co2 1 UNK -0.2438 13 C9 6.2100 -4.5090 -1.2160 C.2 1 UNK 0.3825 14 O2 7.2290 -5.2450 -1.2810 O.co2 1 UNK -0.2438 15 H 6.3330 1.0460 -1.1900 H 1 UNK 0.0317 @BOND 1 1 15 1 2 1 2 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 10 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 1 13 9 10 1 14 12 13 ar 15 13 14 ar @MOLECULE FDBF00575_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9270 0.1290 -1.0650 C.3 1 UNK 0.0050 2 C1 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0547 3 O 7.9230 -2.4140 0.8630 O.2 1 UNK -0.2752 4 C2 6.9210 -1.8410 0.4660 C.2 1 UNK 0.2215 5 N 5.8090 -2.5090 0.0840 N.am 1 UNK -0.2716 6 C3 5.8270 -3.9620 0.1290 C.3 1 UNK 0.1790 7 C4 4.4730 -4.5520 0.5750 C.3 1 UNK 0.0315 8 C5 3.5800 -3.4540 1.1850 C.3 1 UNK 0.0039 9 C6 3.3240 -2.3580 0.1310 C.3 1 UNK 0.0216 10 C7 4.6510 -1.7630 -0.3850 C.3 1 UNK 0.0939 11 C8 2.2370 -4.0670 1.6220 C.3 1 UNK 0.0001 12 O1 5.4990 -4.2000 -2.2100 O.co2 1 UNK -0.2438 13 C9 6.2100 -4.5090 -1.2160 C.2 1 UNK 0.3825 14 O2 7.2290 -5.2450 -1.2810 O.co2 1 UNK -0.2438 15 H 7.7900 0.0740 0.9410 H 1 UNK 0.0408 @BOND 1 1 2 1 2 2 4 1 3 2 15 1 4 3 4 2 5 4 5 am 6 5 10 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 1 13 9 10 1 14 12 13 ar 15 13 14 ar @MOLECULE FDBF00576_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0893 2 N 8.0840 0.2130 1.1210 N.3 1 UNK -0.0876 3 S 7.5970 1.1680 2.3490 S.3 1 UNK 0.0650 4 O 6.4720 0.5450 3.0200 O.3 1 UNK -0.0598 5 O1 8.7640 1.5610 3.1140 O.3 1 UNK -0.0598 6 H 6.9210 -1.4360 0.4500 H 1 UNK 0.0529 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF00576_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.1827 2 C 1.1600 0.6860 0.5400 C.3 1 UNK 0.1097 3 S 3.5560 -0.3650 1.3920 S.3 1 UNK 0.0472 4 O 2.7680 -1.4990 1.8370 O.3 1 UNK -0.0612 5 O1 4.6850 0.0760 2.1900 O.3 1 UNK -0.0612 6 H 2.9520 1.8740 0.6340 H 1 UNK 0.1483 @BOND 1 1 2 1 2 1 6 1 3 1 3 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF00577_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9270 0.1290 -1.0650 C.3 1 UNK -0.0055 2 C1 6.9210 -0.3370 0.4060 C.3 1 UNK 0.1104 3 N 8.0840 0.2130 1.1210 N.3 1 UNK -0.0834 4 S 7.5970 1.1680 2.3490 S.3 1 UNK 0.0653 5 O 6.4720 0.5450 3.0200 O.3 1 UNK -0.0598 6 O1 8.7640 1.5610 3.1140 O.3 1 UNK -0.0598 7 H 6.3330 1.0460 -1.1900 H 1 UNK 0.0328 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF00577_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9270 0.1290 -1.0650 C.3 1 UNK 0.0162 2 C1 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0754 3 N 8.0840 0.2130 1.1210 N.3 1 UNK -0.0888 4 S 7.5970 1.1680 2.3490 S.3 1 UNK 0.0650 5 O 6.4720 0.5450 3.0200 O.3 1 UNK -0.0598 6 O1 8.7640 1.5610 3.1140 O.3 1 UNK -0.0598 7 H 6.9210 -1.4360 0.4500 H 1 UNK 0.0518 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF00577_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7260 1.0520 2.0990 C.3 1 UNK 0.0909 2 C1 -4.7320 1.6030 3.0900 C.3 1 UNK 0.0203 3 N -4.2530 1.1970 0.7140 N.3 1 UNK -0.1842 4 S -3.7170 0.0220 -0.4440 S.3 1 UNK 0.0471 5 O -4.2060 0.4110 -1.7540 O.3 1 UNK -0.0612 6 O1 -4.0030 -1.3050 0.0700 O.3 1 UNK -0.0612 7 H -4.2030 2.2430 0.3790 H 1 UNK 0.1482 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 3 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF00578_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 9.0930 2.7060 0.2940 N.pl3 1 UNK -0.2366 2 C 7.8480 3.1930 0.5030 C.ar 1 UNK 0.0781 3 C1 7.3760 4.2980 -0.2150 C.ar 1 UNK -0.0060 4 C2 8.2590 4.9830 -1.2550 C.3 1 UNK 0.0295 5 C3 9.7380 4.7890 -0.8760 C.3 1 UNK 0.0260 6 C4 10.0040 3.2840 -0.6800 C.3 1 UNK 0.1125 7 C5 10.6370 5.3300 -2.0030 C.3 1 UNK 0.0022 8 C6 6.0880 4.7850 0.0160 C.ar 1 UNK -0.0029 9 C7 5.2720 4.1860 0.9790 C.ar 1 UNK 0.0011 10 C8 5.7440 3.0900 1.7040 C.ar 1 UNK 0.0194 11 C9 7.0210 2.5820 1.4510 C.ar 1 UNK 0.1164 12 S 7.5970 1.1680 2.3490 S.O2 1 UNK -0.0108 13 O 6.4720 0.5450 3.0200 O.2 1 UNK -0.1720 14 O1 8.7640 1.5610 3.1140 O.2 1 UNK -0.1720 15 H 7.9260 0.5230 1.5200 H 1 UNK 0.2154 @BOND 1 1 6 1 2 1 2 1 3 2 3 ar 4 2 11 ar 5 3 4 1 6 3 8 ar 7 4 5 1 8 5 7 1 9 5 6 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 14 12 15 1 15 12 13 2 16 12 14 2 @MOLECULE FDBF00578_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0898 2 N 9.0930 2.7060 0.2940 N.pl3 1 UNK -0.2366 3 C1 7.8480 3.1930 0.5030 C.ar 1 UNK 0.0799 4 C2 7.3760 4.2980 -0.2150 C.ar 1 UNK -0.0060 5 C3 8.2590 4.9830 -1.2550 C.3 1 UNK 0.0295 6 C4 9.7380 4.7890 -0.8760 C.3 1 UNK 0.0260 7 C5 10.0040 3.2840 -0.6800 C.3 1 UNK 0.1125 8 C6 10.6370 5.3300 -2.0030 C.3 1 UNK 0.0022 9 C7 6.0880 4.7850 0.0160 C.ar 1 UNK -0.0029 10 C8 5.2720 4.1860 0.9790 C.ar 1 UNK 0.0011 11 C9 5.7440 3.0900 1.7040 C.ar 1 UNK 0.0213 12 C10 7.0210 2.5820 1.4510 C.ar 1 UNK 0.1379 13 N1 8.0840 0.2130 1.1210 N.3 1 UNK -0.0824 14 S 7.5970 1.1680 2.3490 S.O2 1 UNK 0.0778 15 O 6.4720 0.5450 3.0200 O.2 1 UNK -0.1516 16 O1 8.7640 1.5610 3.1140 O.2 1 UNK -0.1516 17 H 6.9210 -1.4360 0.4500 H 1 UNK 0.0530 @BOND 1 1 17 1 2 1 13 1 3 2 7 1 4 2 3 1 5 3 4 ar 6 3 12 ar 7 4 5 1 8 4 9 ar 9 5 6 1 10 6 8 1 11 6 7 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 14 1 16 13 14 1 17 14 15 2 18 14 16 2 @MOLECULE FDBF00580_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9270 0.1290 -1.0650 C.3 1 UNK -0.0055 2 C1 6.9210 -0.3370 0.4060 C.3 1 UNK 0.1109 3 N 9.0930 2.7060 0.2940 N.pl3 1 UNK -0.2366 4 C2 7.8480 3.1930 0.5030 C.ar 1 UNK 0.0799 5 C3 7.3760 4.2980 -0.2150 C.ar 1 UNK -0.0060 6 C4 8.2590 4.9830 -1.2550 C.3 1 UNK 0.0295 7 C5 9.7380 4.7890 -0.8760 C.3 1 UNK 0.0260 8 C6 10.0040 3.2840 -0.6800 C.3 1 UNK 0.1125 9 C7 10.6370 5.3300 -2.0030 C.3 1 UNK 0.0022 10 C8 6.0880 4.7850 0.0160 C.ar 1 UNK -0.0029 11 C9 5.2720 4.1860 0.9790 C.ar 1 UNK 0.0011 12 C10 5.7440 3.0900 1.7040 C.ar 1 UNK 0.0213 13 C11 7.0210 2.5820 1.4510 C.ar 1 UNK 0.1379 14 N1 8.0840 0.2130 1.1210 N.3 1 UNK -0.0781 15 S 7.5970 1.1680 2.3490 S.O2 1 UNK 0.0780 16 O 6.4720 0.5450 3.0200 O.2 1 UNK -0.1516 17 O1 8.7640 1.5610 3.1140 O.2 1 UNK -0.1516 18 H 6.3330 1.0460 -1.1900 H 1 UNK 0.0328 @BOND 1 1 18 1 2 1 2 1 3 2 14 1 4 3 8 1 5 3 4 1 6 4 5 ar 7 4 13 ar 8 5 6 1 9 5 10 ar 10 6 7 1 11 7 9 1 12 7 8 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 15 1 17 14 15 1 18 15 16 2 19 15 17 2 @MOLECULE FDBF00580_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9270 0.1290 -1.0650 C.3 1 UNK 0.0162 2 C1 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0760 3 N 9.0930 2.7060 0.2940 N.pl3 1 UNK -0.2366 4 C2 7.8480 3.1930 0.5030 C.ar 1 UNK 0.0799 5 C3 7.3760 4.2980 -0.2150 C.ar 1 UNK -0.0060 6 C4 8.2590 4.9830 -1.2550 C.3 1 UNK 0.0295 7 C5 9.7380 4.7890 -0.8760 C.3 1 UNK 0.0260 8 C6 10.0040 3.2840 -0.6800 C.3 1 UNK 0.1125 9 C7 10.6370 5.3300 -2.0030 C.3 1 UNK 0.0022 10 C8 6.0880 4.7850 0.0160 C.ar 1 UNK -0.0029 11 C9 5.2720 4.1860 0.9790 C.ar 1 UNK 0.0011 12 C10 5.7440 3.0900 1.7040 C.ar 1 UNK 0.0213 13 C11 7.0210 2.5820 1.4510 C.ar 1 UNK 0.1379 14 N1 8.0840 0.2130 1.1210 N.3 1 UNK -0.0835 15 S 7.5970 1.1680 2.3490 S.O2 1 UNK 0.0777 16 O 6.4720 0.5450 3.0200 O.2 1 UNK -0.1516 17 O1 8.7640 1.5610 3.1140 O.2 1 UNK -0.1516 18 H 6.9210 -1.4360 0.4500 H 1 UNK 0.0518 @BOND 1 1 2 1 2 2 18 1 3 2 14 1 4 3 8 1 5 3 4 1 6 4 5 ar 7 4 13 ar 8 5 6 1 9 5 10 ar 10 6 7 1 11 7 9 1 12 7 8 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 15 1 17 14 15 1 18 15 16 2 19 15 17 2 @MOLECULE FDBF00581_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0593 2 O 7.9230 -2.4140 0.8630 O.2 1 UNK -0.2752 3 C1 6.9210 -1.8410 0.4660 C.2 1 UNK 0.2217 4 N 5.8090 -2.5090 0.0840 N.am 1 UNK -0.2716 5 C2 5.8270 -3.9620 0.1290 C.3 1 UNK 0.1790 6 C3 4.4730 -4.5520 0.5750 C.3 1 UNK 0.0315 7 C4 3.5800 -3.4540 1.1850 C.3 1 UNK 0.0039 8 C5 3.3240 -2.3580 0.1310 C.3 1 UNK 0.0216 9 C6 4.6510 -1.7630 -0.3850 C.3 1 UNK 0.0939 10 C7 2.2370 -4.0670 1.6220 C.3 1 UNK 0.0001 11 O1 5.4990 -4.2000 -2.2100 O.co2 1 UNK -0.2438 12 C8 6.2100 -4.5090 -1.2160 C.2 1 UNK 0.3825 13 O2 7.2290 -5.2450 -1.2810 O.co2 1 UNK -0.2438 14 H 7.7900 0.0740 0.9410 H 1 UNK 0.0409 @BOND 1 1 3 1 2 1 14 1 3 2 3 2 4 3 4 am 5 4 9 1 6 4 5 1 7 5 12 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 10 1 12 8 9 1 13 11 12 ar 14 12 13 ar @MOLECULE FDBF00581_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0593 2 O 7.9230 -2.4140 0.8630 O.2 1 UNK -0.2752 3 C1 6.9210 -1.8410 0.4660 C.2 1 UNK 0.2217 4 N 5.8090 -2.5090 0.0840 N.am 1 UNK -0.2716 5 C2 5.8270 -3.9620 0.1290 C.3 1 UNK 0.1790 6 C3 4.4730 -4.5520 0.5750 C.3 1 UNK 0.0315 7 C4 3.5800 -3.4540 1.1850 C.3 1 UNK 0.0039 8 C5 3.3240 -2.3580 0.1310 C.3 1 UNK 0.0216 9 C6 4.6510 -1.7630 -0.3850 C.3 1 UNK 0.0939 10 C7 2.2370 -4.0670 1.6220 C.3 1 UNK 0.0001 11 O1 5.4990 -4.2000 -2.2100 O.co2 1 UNK -0.2438 12 C8 6.2100 -4.5090 -1.2160 C.2 1 UNK 0.3825 13 O2 7.2290 -5.2450 -1.2810 O.co2 1 UNK -0.2438 14 H 6.9260 -0.0050 -0.6430 H 1 UNK 0.0409 @BOND 1 1 14 1 2 1 3 1 3 2 3 2 4 3 4 am 5 4 9 1 6 4 5 1 7 5 12 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 10 1 12 8 9 1 13 11 12 ar 14 12 13 ar @MOLECULE FDBF00581_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9230 -2.4140 0.8630 O.2 1 UNK -0.2793 2 C 6.9210 -1.8410 0.4660 C.2 1 UNK 0.2040 3 N 5.8090 -2.5090 0.0840 N.am 1 UNK -0.2745 4 C1 5.8270 -3.9620 0.1290 C.3 1 UNK 0.1788 5 C2 4.4730 -4.5520 0.5750 C.3 1 UNK 0.0315 6 C3 3.5800 -3.4540 1.1850 C.3 1 UNK 0.0039 7 C4 3.3240 -2.3580 0.1310 C.3 1 UNK 0.0216 8 C5 4.6510 -1.7630 -0.3850 C.3 1 UNK 0.0936 9 C6 2.2370 -4.0670 1.6220 C.3 1 UNK 0.0001 10 O1 5.4990 -4.2000 -2.2100 O.co2 1 UNK -0.2438 11 C7 6.2100 -4.5090 -1.2160 C.2 1 UNK 0.3825 12 O2 7.2290 -5.2450 -1.2810 O.co2 1 UNK -0.2438 13 H 6.9210 -0.7420 0.4220 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 13 1 4 3 8 1 5 3 4 1 6 4 11 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 9 1 11 7 8 1 12 10 11 ar 13 11 12 ar @MOLECULE FDBF00582_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 9.0930 2.7060 0.2940 N.pl3 1 UNK -0.2385 2 C 7.8480 3.1930 0.5030 C.ar 1 UNK 0.0535 3 C1 7.3760 4.2980 -0.2150 C.ar 1 UNK -0.0079 4 C2 8.2590 4.9830 -1.2550 C.3 1 UNK 0.0294 5 C3 9.7380 4.7890 -0.8760 C.3 1 UNK 0.0260 6 C4 10.0040 3.2840 -0.6800 C.3 1 UNK 0.1124 7 C5 10.6370 5.3300 -2.0030 C.3 1 UNK 0.0022 8 C6 6.0880 4.7850 0.0160 C.ar 1 UNK -0.0030 9 C7 5.2720 4.1860 0.9790 C.ar 1 UNK -0.0009 10 C8 5.7440 3.0900 1.7040 C.ar 1 UNK -0.0071 11 C9 7.0210 2.5820 1.4510 C.ar 1 UNK -0.0305 12 H 7.3790 1.7040 2.0090 H 1 UNK 0.0643 @BOND 1 1 6 1 2 1 2 1 3 2 3 ar 4 2 11 ar 5 3 4 1 6 3 8 ar 7 4 5 1 8 5 7 1 9 5 6 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 @MOLECULE FDBF00583_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 I 2.2190 3.2970 1.0800 I 1 UNK -0.0391 2 C 2.9840 1.4700 0.4130 C.ar 1 UNK 0.0719 3 C1 2.0930 0.4280 0.1590 C.ar 1 UNK 0.0456 4 C2 2.5840 -0.7880 -0.2840 C.ar 1 UNK 0.1343 5 C3 3.9380 -0.9940 -0.4800 C.ar 1 UNK 0.0399 6 C4 4.8300 0.0480 -0.2260 C.ar 1 UNK 0.0456 7 C5 4.3530 1.2800 0.2200 C.ar 1 UNK 0.2012 8 O 5.2570 2.2730 0.4570 O.3 1 UNK -0.2861 9 O1 1.7010 -1.8220 -0.5360 O.3 1 UNK -0.5055 10 H 0.6310 -1.6280 -0.3700 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 10 1 @MOLECULE FDBF00583_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 I 0.9070 14.4550 0.5070 I 1 UNK -0.0391 2 C 0.5570 12.5070 -0.0320 C.ar 1 UNK 0.0719 3 C1 -0.1320 11.6630 0.8420 C.ar 1 UNK 0.0456 4 C2 -0.3840 10.3350 0.4890 C.ar 1 UNK 0.1343 5 C3 0.0670 9.8520 -0.7440 C.ar 1 UNK 0.0399 6 C4 0.7580 10.6930 -1.6190 C.ar 1 UNK 0.0456 7 C5 1.0020 12.0220 -1.2650 C.ar 1 UNK 0.2012 8 O 1.6870 12.8560 -2.1400 O.3 1 UNK -0.2861 9 O1 -1.0820 9.5110 1.3740 O.3 1 UNK -0.5055 10 H -1.3630 8.5290 0.9680 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 10 1 @MOLECULE FDBF00584_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 I 2.2190 3.2970 1.0800 I 1 UNK -0.0392 2 C 2.9840 1.4700 0.4130 C.ar 1 UNK 0.0683 3 C1 2.0930 0.4280 0.1590 C.ar 1 UNK 0.0007 4 C2 2.5840 -0.7880 -0.2840 C.ar 1 UNK -0.0444 5 C3 3.9380 -0.9940 -0.4800 C.ar 1 UNK -0.0050 6 C4 4.8300 0.0480 -0.2260 C.ar 1 UNK 0.0419 7 C5 4.3530 1.2800 0.2200 C.ar 1 UNK 0.2009 8 O 5.2570 2.2730 0.4570 O.3 1 UNK -0.2861 9 H 1.8810 -1.6110 -0.4840 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF00585_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2485 2 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0547 3 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0144 4 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 5 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 6 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 7 C5 0.7630 0.5450 0.2970 C.3 1 UNK 0.0181 8 C6 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0017 9 H 0.3080 -0.4540 0.3750 H 1 UNK 0.0377 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 @MOLECULE FDBF00585_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2482 2 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0587 3 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0147 4 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 5 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 6 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 7 C5 0.7630 0.5450 0.2970 C.3 1 UNK 0.0413 8 C6 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0201 9 H -1.0020 1.7210 -0.5420 H 1 UNK 0.0316 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 @MOLECULE FDBF00585_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.0181 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK 0.0017 3 N 0.0900 2.0440 1.1270 N.ar 1 UNK -0.2485 4 C2 -0.1720 1.1660 0.1580 C.ar 1 UNK 0.0547 5 C3 -0.2000 1.4080 -1.1870 C.ar 1 UNK 0.0144 6 C4 0.0740 2.7110 -1.5870 C.ar 1 UNK 0.0028 7 C5 0.3560 3.6810 -0.6310 C.ar 1 UNK 0.0207 8 C6 0.3510 3.3000 0.7010 C.ar 1 UNK 0.0984 9 H 0.2910 -0.9180 0.1900 H 1 UNK 0.0377 @BOND 1 1 4 1 2 1 9 1 3 1 2 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00585_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2990 0.4470 -0.0600 C.3 1 UNK 0.0413 2 N -0.6190 -1.6810 1.0490 N.ar 1 UNK -0.2482 3 C1 -0.8950 -0.9550 -0.0400 C.ar 1 UNK 0.0587 4 C2 -1.6480 -1.3540 -1.1140 C.ar 1 UNK 0.0147 5 C3 -2.1770 -2.6390 -1.0650 C.ar 1 UNK 0.0028 6 C4 -1.9290 -3.4450 0.0400 C.ar 1 UNK 0.0207 7 C5 -1.1510 -2.9240 1.0620 C.ar 1 UNK 0.0984 8 C6 -0.8620 1.3790 1.0450 C.3 1 UNK -0.0201 9 H -1.9600 1.4470 1.0200 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF00585_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6650 -0.7940 0.6220 C.3 1 UNK 0.0458 2 C1 -3.2860 -1.4350 -0.6160 C.3 1 UNK 0.0067 3 N -1.6340 1.3060 -0.0020 N.ar 1 UNK -0.2482 4 C2 -1.4450 0.0010 0.2960 C.ar 1 UNK 0.0584 5 C3 -0.2050 -0.6190 0.3140 C.ar 1 UNK 0.0064 6 C4 0.9110 0.1500 0.0050 C.ar 1 UNK -0.0424 7 C5 0.7560 1.4970 -0.3070 C.ar 1 UNK 0.0123 8 C6 -0.5260 2.0220 -0.2960 C.ar 1 UNK 0.0978 9 H 1.9130 -0.3040 0.0070 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 4 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar @MOLECULE FDBF00585_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7380 2.6210 -0.1400 C.3 1 UNK 0.0458 2 C1 2.2290 2.5850 0.0760 C.3 1 UNK 0.0067 3 N 4.4520 0.5300 -1.1300 N.ar 1 UNK -0.2488 4 C2 4.3700 1.2570 -0.0020 C.ar 1 UNK 0.0590 5 C3 4.8110 0.8530 1.2390 C.ar 1 UNK 0.0141 6 C4 5.3870 -0.4090 1.3310 C.ar 1 UNK -0.0056 7 C5 5.4960 -1.2020 0.1940 C.ar 1 UNK -0.0259 8 C6 5.0170 -0.6910 -1.0020 C.ar 1 UNK 0.0901 9 H 5.9490 -2.2030 0.2420 H 1 UNK 0.0646 @BOND 1 1 4 1 2 1 2 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 9 1 @MOLECULE FDBF00591_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2716 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2619 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0877 4 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2480 5 C1 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0635 6 C2 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0149 7 C3 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 8 C4 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 9 C5 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 10 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.0981 11 H 0.2650 1.1920 -0.4400 H 1 UNK 0.0471 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF00591_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2716 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2619 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0877 4 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2480 5 C1 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0635 6 C2 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0149 7 C3 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 8 C4 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 9 C5 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 10 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.0981 11 H 0.3080 -0.4540 0.3750 H 1 UNK 0.0471 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF00591_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2716 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2614 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0878 4 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2480 5 C1 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0629 6 C2 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0149 7 C3 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 8 C4 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 9 C5 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 10 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.0888 11 C7 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0109 12 H 0.3080 -0.4540 0.3750 H 1 UNK 0.0466 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 10 12 1 @MOLECULE FDBF00591_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2713 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2656 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0875 4 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2477 5 C1 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0671 6 C2 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0152 7 C3 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 8 C4 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 9 C5 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0985 10 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.1156 11 C7 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0111 12 H -1.0020 1.7210 -0.5420 H 1 UNK 0.0321 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 11 12 1 @MOLECULE FDBF00591_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.7200 -3.3130 -0.2220 C.ar 1 UNK 0.0604 2 N 20.0010 -2.2330 -0.5870 N.ar 1 UNK -0.2496 3 C1 20.8320 -1.1820 -0.6870 C.ar 1 UNK 0.0809 4 C2 22.1150 -1.6210 -0.3780 C.ar 1 UNK 0.0188 5 C3 22.0710 -2.9830 -0.0790 C.ar 1 UNK 0.0162 6 C4 23.2040 -0.7490 -0.3940 C.ar 1 UNK 0.0015 7 C5 22.9520 0.5850 -0.7340 C.ar 1 UNK 0.0001 8 C6 21.6580 1.0240 -1.0450 C.ar 1 UNK 0.0015 9 C7 20.5690 0.1450 -1.0280 C.ar 1 UNK 0.0191 10 C8 20.1100 -4.6910 0.0030 C.3 1 UNK 0.0631 11 C9 19.7630 -4.8480 1.4960 C.3 1 UNK 0.0800 12 C10 20.2740 -7.2020 1.6820 C.2 1 UNK 0.3198 13 O 21.4290 -7.0240 1.3270 O.2 1 UNK -0.2633 14 N1 19.3670 -6.2130 1.7950 N.am 1 UNK -0.2034 15 H 18.9460 -4.1630 1.7640 H 1 UNK 0.0548 @BOND 1 1 2 ar 2 1 5 ar 3 1 10 1 4 2 3 ar 5 3 9 ar 6 3 4 ar 7 4 6 ar 8 4 5 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 13 11 15 1 14 11 14 1 15 12 13 2 16 12 14 am @MOLECULE FDBF00591_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.7200 -3.3130 -0.2220 C.ar 1 UNK 0.0608 2 N 20.0010 -2.2330 -0.5870 N.ar 1 UNK -0.2496 3 C1 20.8320 -1.1820 -0.6870 C.ar 1 UNK 0.0809 4 C2 22.1150 -1.6210 -0.3780 C.ar 1 UNK 0.0188 5 C3 22.0710 -2.9830 -0.0790 C.ar 1 UNK 0.0162 6 C4 23.2040 -0.7490 -0.3940 C.ar 1 UNK 0.0015 7 C5 22.9520 0.5850 -0.7340 C.ar 1 UNK 0.0001 8 C6 21.6580 1.0240 -1.0450 C.ar 1 UNK 0.0015 9 C7 20.5690 0.1450 -1.0280 C.ar 1 UNK 0.0191 10 C8 20.1100 -4.6910 0.0030 C.3 1 UNK 0.0692 11 C9 19.7630 -4.8480 1.4960 C.3 1 UNK 0.1211 12 C10 20.2740 -7.2020 1.6820 C.2 1 UNK 0.2195 13 O 21.4290 -7.0240 1.3270 O.2 1 UNK -0.2778 14 N1 19.3670 -6.2130 1.7950 N.am 1 UNK -0.2083 15 H 19.9210 -8.2130 1.9330 H 1 UNK 0.1269 @BOND 1 1 2 ar 2 1 5 ar 3 1 10 1 4 2 3 ar 5 3 9 ar 6 3 4 ar 7 4 6 ar 8 4 5 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 13 11 14 1 14 12 13 2 15 12 14 am 16 12 15 1 @MOLECULE FDBF00592_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2485 2 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0547 3 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0144 4 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 5 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 6 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 7 C5 0.7630 0.5450 0.2970 C.3 1 UNK 0.0181 8 C6 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0017 9 C7 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0001 10 H 0.3080 -0.4540 0.3750 H 1 UNK 0.0377 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF00592_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2482 2 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0590 3 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0147 4 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 5 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 6 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 7 C5 0.7630 0.5450 0.2970 C.3 1 UNK 0.0455 8 C6 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0018 9 C7 -1.4210 1.8190 -0.4540 C.3 1 UNK -0.0260 10 H -2.0210 0.8990 -0.4070 H 1 UNK 0.0313 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF00592_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2990 0.4470 -0.0600 C.3 1 UNK 0.0181 2 N -0.6190 -1.6810 1.0490 N.ar 1 UNK -0.2485 3 C1 -0.8950 -0.9550 -0.0400 C.ar 1 UNK 0.0547 4 C2 -1.6480 -1.3540 -1.1140 C.ar 1 UNK 0.0144 5 C3 -2.1770 -2.6390 -1.0650 C.ar 1 UNK 0.0028 6 C4 -1.9290 -3.4450 0.0400 C.ar 1 UNK 0.0207 7 C5 -1.1510 -2.9240 1.0620 C.ar 1 UNK 0.0984 8 C6 -2.3920 1.4740 1.0100 C.3 1 UNK 0.0001 9 C7 -0.8620 1.3790 1.0450 C.3 1 UNK 0.0017 10 H 0.8000 0.4130 -0.0770 H 1 UNK 0.0377 @BOND 1 1 10 1 2 1 3 1 3 1 9 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00594_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2454 2 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2481 3 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0590 4 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0147 5 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 6 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 7 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 8 C5 0.7630 0.5450 0.2970 C.3 1 UNK 0.0473 9 C6 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0248 10 C7 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0845 11 H -3.2600 0.8290 -0.1270 H 1 UNK 0.1413 @BOND 1 1 10 1 2 1 11 1 3 2 7 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 10 1 @MOLECULE FDBF00594_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2454 2 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2481 3 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0590 4 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0147 5 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 6 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 7 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 8 C5 0.7630 0.5450 0.2970 C.3 1 UNK 0.0473 9 C6 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0248 10 C7 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0845 11 H -2.1760 0.0600 -1.3510 H 1 UNK 0.1413 @BOND 1 1 11 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 10 1 @MOLECULE FDBF00594_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.1314 2 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2485 3 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0547 4 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0144 5 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 6 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 7 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 8 C5 0.7630 0.5450 0.2970 C.3 1 UNK 0.0196 9 C6 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0222 10 C7 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.1094 11 H 0.3080 -0.4540 0.3750 H 1 UNK 0.0377 @BOND 1 1 10 1 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF00594_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.1314 2 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2485 3 C 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0547 4 C1 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0144 5 C2 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 6 C3 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 7 C4 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 8 C5 0.7630 0.5450 0.2970 C.3 1 UNK 0.0196 9 C6 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0222 10 C7 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.1094 11 H 0.6670 1.1030 1.2400 H 1 UNK 0.0377 @BOND 1 1 10 1 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF00594_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.7200 -3.3130 -0.2220 C.ar 1 UNK 0.0592 2 N 20.0010 -2.2330 -0.5870 N.ar 1 UNK -0.2497 3 C1 20.8320 -1.1820 -0.6870 C.ar 1 UNK 0.0809 4 C2 22.1150 -1.6210 -0.3780 C.ar 1 UNK 0.0188 5 C3 22.0710 -2.9830 -0.0790 C.ar 1 UNK 0.0162 6 C4 23.2040 -0.7490 -0.3940 C.ar 1 UNK 0.0015 7 C5 22.9520 0.5850 -0.7340 C.ar 1 UNK 0.0001 8 C6 21.6580 1.0240 -1.0450 C.ar 1 UNK 0.0015 9 C7 20.5690 0.1450 -1.0280 C.ar 1 UNK 0.0191 10 C8 20.1100 -4.6910 0.0030 C.3 1 UNK 0.0507 11 C9 18.6480 -3.9120 1.8610 C.2 1 UNK 0.2567 12 O 18.8400 -3.0340 2.6850 O.2 1 UNK -0.2720 13 N1 17.4640 -4.0920 1.2470 N.am 1 UNK -0.0881 14 C10 19.7630 -4.8480 1.4960 C.3 1 UNK 0.0638 15 H 19.4630 -5.8820 1.7220 H 1 UNK 0.0413 @BOND 1 1 2 ar 2 1 5 ar 3 1 10 1 4 2 3 ar 5 3 9 ar 6 3 4 ar 7 4 6 ar 8 4 5 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 14 1 13 11 13 am 14 11 14 1 15 11 12 2 16 14 15 1 @MOLECULE FDBF00596_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2713 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2652 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0875 4 C1 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0129 5 C2 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0038 6 C3 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0003 7 C4 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0000 8 C5 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0003 9 C6 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0038 10 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2477 11 C7 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0667 12 C8 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0152 13 C9 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 14 C10 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 15 C11 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0985 16 C12 0.7630 0.5450 0.2970 C.3 1 UNK 0.1075 17 H 0.2650 1.1920 -0.4400 H 1 UNK 0.0509 @BOND 1 1 2 2 2 2 16 1 3 2 3 am 4 4 5 ar 5 4 16 1 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 15 ar 12 10 11 ar 13 11 16 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 16 17 1 @MOLECULE FDBF00596_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0096 2 C1 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0035 3 C2 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0003 4 C3 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0000 5 C4 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0003 6 C5 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0035 7 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2709 8 C6 0.6270 1.3390 1.6380 C.2 1 UNK 0.2686 9 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0872 10 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2474 11 C7 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0701 12 C8 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0155 13 C9 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 14 C10 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 15 C11 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0985 16 C12 0.7630 0.5450 0.2970 C.3 1 UNK 0.1219 17 C13 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0078 18 H -1.0020 1.7210 -0.5420 H 1 UNK 0.0324 @BOND 1 1 2 ar 2 1 16 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 16 1 10 8 9 am 11 10 15 ar 12 10 11 ar 13 11 16 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 16 17 1 19 17 18 1 @MOLECULE FDBF00598_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2716 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2614 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0878 4 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2480 5 C1 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0629 6 C2 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0149 7 C3 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 8 C4 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 9 C5 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0984 10 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.0888 11 C7 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0104 12 C8 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0006 13 H 0.3080 -0.4540 0.3750 H 1 UNK 0.0466 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 10 13 1 13 11 12 1 @MOLECULE FDBF00598_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2713 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2659 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0875 4 N1 2.6160 0.8870 -1.2240 N.ar 1 UNK -0.2477 5 C1 2.2600 0.3300 -0.0770 C.ar 1 UNK 0.0674 6 C2 3.0120 -0.3880 0.7910 C.ar 1 UNK 0.0152 7 C3 4.3430 -0.5620 0.4280 C.ar 1 UNK 0.0028 8 C4 4.8110 -0.0120 -0.7600 C.ar 1 UNK 0.0207 9 C5 3.9150 0.6970 -1.5440 C.ar 1 UNK 0.0985 10 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.1195 11 C7 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0107 12 C8 -1.4210 1.8190 -0.4540 C.3 1 UNK -0.0255 13 H -2.0210 0.8990 -0.4070 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 11 12 1 13 12 13 1 @MOLECULE FDBF00601_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3801 2 Cl -1.4860 -5.2800 0.7140 Cl 1 UNK -0.0822 3 C -1.3860 -3.6030 0.3410 C.ar 1 UNK 0.0577 4 C1 -1.8420 -3.1340 -0.8920 C.ar 1 UNK 0.0111 5 C2 -1.7610 -1.7750 -1.1940 C.ar 1 UNK -0.0011 6 C3 -1.2270 -0.9240 -0.2560 C.ar 1 UNK 0.0043 7 C4 -0.7690 -1.3530 0.9680 C.ar 1 UNK -0.0011 8 C5 -0.8500 -2.7120 1.2700 C.ar 1 UNK 0.0111 9 C6 -1.1370 0.5690 -0.5880 C.3 1 UNK 0.1328 10 C7 -0.8480 0.8920 -2.0680 C.3 1 UNK 0.0367 11 H 0.9170 0.5690 -0.1970 H 1 UNK 0.2108 @BOND 1 1 9 1 2 1 11 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 9 1 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF00601_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.2254 2 Cl -1.4860 -5.2800 0.7140 Cl 1 UNK -0.0822 3 C -1.3860 -3.6030 0.3410 C.ar 1 UNK 0.0577 4 C1 -1.8420 -3.1340 -0.8920 C.ar 1 UNK 0.0111 5 C2 -1.7610 -1.7750 -1.1940 C.ar 1 UNK -0.0014 6 C3 -1.2270 -0.9240 -0.2560 C.ar 1 UNK 0.0015 7 C4 -0.7690 -1.3530 0.9680 C.ar 1 UNK -0.0014 8 C5 -0.8500 -2.7120 1.2700 C.ar 1 UNK 0.0111 9 C6 -1.1370 0.5690 -0.5880 C.3 1 UNK 0.1274 10 C7 -0.8480 0.8920 -2.0680 C.3 1 UNK 0.0332 11 H -2.0470 1.1030 -0.2760 H 1 UNK 0.0685 @BOND 1 1 9 1 2 2 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar 10 9 10 1 11 9 11 1 @MOLECULE FDBF00603_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3541 2 C 2.3660 0.9980 0.4690 C.3 1 UNK 0.0058 3 C1 -1.1370 0.5690 -0.5880 C.3 1 UNK 0.1422 4 C2 -0.8480 0.8920 -2.0680 C.3 1 UNK 0.0346 5 C3 1.1880 0.4170 -0.2840 C.3 1 UNK 0.1376 6 H 3.3030 0.4850 0.2070 H 1 UNK 0.0338 @BOND 1 1 3 1 2 1 5 1 3 2 5 1 4 2 6 1 5 3 4 1 @MOLECULE FDBF00603_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3604 2 C 2.3660 0.9980 0.4690 C.3 1 UNK 0.0346 3 C1 -1.1370 0.5690 -0.5880 C.3 1 UNK 0.0938 4 C2 -0.8480 0.8920 -2.0680 C.3 1 UNK 0.0274 5 C3 1.1880 0.4170 -0.2840 C.3 1 UNK 0.1417 6 H -1.2020 -0.5030 -0.3490 H 1 UNK 0.0628 @BOND 1 1 3 1 2 1 5 1 3 2 5 1 4 3 4 1 5 3 6 1 @MOLECULE FDBF00603_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.0938 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK 0.0274 3 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.3604 4 C2 2.8240 -1.6680 -0.2070 C.3 1 UNK 0.0346 5 C3 1.8260 -0.7200 0.4400 C.3 1 UNK 0.1417 6 H -1.4760 -0.5820 0.3270 H 1 UNK 0.0628 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 3 5 1 5 4 5 1 @MOLECULE FDBF00604_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3557 2 Cl -1.4860 -5.2800 0.7140 Cl 1 UNK -0.0822 3 C -1.3860 -3.6030 0.3410 C.ar 1 UNK 0.0577 4 C1 -1.8420 -3.1340 -0.8920 C.ar 1 UNK 0.0111 5 C2 -1.7610 -1.7750 -1.1940 C.ar 1 UNK -0.0015 6 C3 -1.2270 -0.9240 -0.2560 C.ar 1 UNK -0.0016 7 C4 -0.7690 -1.3530 0.9680 C.ar 1 UNK -0.0015 8 C5 -0.8500 -2.7120 1.2700 C.ar 1 UNK 0.0111 9 C6 -1.1370 0.5690 -0.5880 C.3 1 UNK 0.0934 10 C7 -0.8480 0.8920 -2.0680 C.3 1 UNK 0.0299 11 C8 1.1880 0.4170 -0.2840 C.3 1 UNK 0.1739 12 H -2.0470 1.1030 -0.2760 H 1 UNK 0.0653 @BOND 1 1 9 1 2 1 11 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 9 1 9 6 7 ar 10 7 8 ar 11 9 10 1 12 9 12 1 @MOLECULE FDBF00604_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3563 2 Cl -1.4860 -5.2800 0.7140 Cl 1 UNK -0.0822 3 C -1.3860 -3.6030 0.3410 C.ar 1 UNK 0.0577 4 C1 -1.8420 -3.1340 -0.8920 C.ar 1 UNK 0.0111 5 C2 -1.7610 -1.7750 -1.1940 C.ar 1 UNK -0.0011 6 C3 -1.2270 -0.9240 -0.2560 C.ar 1 UNK 0.0046 7 C4 -0.7690 -1.3530 0.9680 C.ar 1 UNK -0.0011 8 C5 -0.8500 -2.7120 1.2700 C.ar 1 UNK 0.0111 9 C6 -1.1370 0.5690 -0.5880 C.3 1 UNK 0.1371 10 C7 -0.8480 0.8920 -2.0680 C.3 1 UNK 0.0370 11 C8 1.1880 0.4170 -0.2840 C.3 1 UNK 0.1172 12 H 2.0430 0.8390 0.2630 H 1 UNK 0.0650 @BOND 1 1 9 1 2 1 11 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 9 1 9 6 7 ar 10 7 8 ar 11 9 10 1 12 11 12 1 @MOLECULE FDBF00605_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3557 2 C -1.1370 0.5690 -0.5880 C.3 1 UNK 0.0934 3 C1 -0.8480 0.8920 -2.0680 C.3 1 UNK 0.0299 4 C2 1.1880 0.4170 -0.2840 C.3 1 UNK 0.1739 5 C3 -2.4060 1.3130 -0.1520 C.ar 1 UNK -0.0016 6 C4 -3.6090 0.9300 -0.6950 C.ar 1 UNK -0.0023 7 C5 -4.7630 1.6070 -0.2980 C.ar 1 UNK -0.0003 8 C6 -4.6780 2.6460 0.6280 C.ar 1 UNK -0.0000 9 C7 -3.4410 3.0080 1.1590 C.ar 1 UNK -0.0003 10 C8 -2.2870 2.3320 0.7630 C.ar 1 UNK -0.0023 11 H -1.2020 -0.5030 -0.3490 H 1 UNK 0.0653 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 2 11 1 5 2 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00605_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3563 2 C -1.1370 0.5690 -0.5880 C.3 1 UNK 0.1371 3 C1 -0.8480 0.8920 -2.0680 C.3 1 UNK 0.0370 4 C2 1.1880 0.4170 -0.2840 C.3 1 UNK 0.1172 5 C3 -2.4060 1.3130 -0.1520 C.ar 1 UNK 0.0045 6 C4 -3.6090 0.9300 -0.6950 C.ar 1 UNK -0.0019 7 C5 -4.7630 1.6070 -0.2980 C.ar 1 UNK -0.0002 8 C6 -4.6780 2.6460 0.6280 C.ar 1 UNK -0.0000 9 C7 -3.4410 3.0080 1.1590 C.ar 1 UNK -0.0002 10 C8 -2.2870 2.3320 0.7630 C.ar 1 UNK -0.0019 11 H 2.0430 0.8390 0.2630 H 1 UNK 0.0650 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 2 5 1 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00605_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1910 0.6900 -1.2900 C.ar 1 UNK 0.0039 2 C1 2.7210 1.8420 -0.7320 C.ar 1 UNK -0.0103 3 C2 3.7660 1.7380 0.1860 C.ar 1 UNK -0.0453 4 C3 4.2670 0.4830 0.5340 C.ar 1 UNK -0.0083 5 C4 3.7230 -0.6670 -0.0360 C.ar 1 UNK -0.0009 6 C5 2.6780 -0.5640 -0.9540 C.ar 1 UNK -0.0020 7 C6 1.0590 0.8020 -2.2840 C.3 1 UNK 0.1376 8 C7 1.4130 0.1750 -3.6280 C.3 1 UNK 0.0370 9 C8 -0.5120 0.7520 -0.5370 C.3 1 UNK 0.1745 10 O -0.0980 0.1630 -1.7530 O.3 1 UNK -0.3492 11 H 4.1950 2.6460 0.6360 H 1 UNK 0.0630 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 9 10 1 @MOLECULE FDBF00606_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3819 2 C 2.3660 0.9980 0.4690 C.3 1 UNK 0.0477 3 N 4.8530 0.8960 0.7160 N.3 1 UNK -0.2727 4 C1 3.6630 0.2870 0.1060 C.3 1 UNK 0.0601 5 C2 3.9650 0.3880 -1.3910 C.3 1 UNK 0.0175 6 C3 5.4860 0.4410 -1.4920 C.3 1 UNK 0.0187 7 C4 5.9830 0.3750 -0.0580 C.3 1 UNK 0.0721 8 C5 4.9930 0.5940 2.1350 C.3 1 UNK 0.0896 9 C6 1.1880 0.4170 -0.2840 C.3 1 UNK 0.1385 10 H -0.8820 0.6860 -0.4330 H 1 UNK 0.2104 @BOND 1 1 10 1 2 1 9 1 3 2 9 1 4 2 4 1 5 3 7 1 6 3 4 1 7 3 8 1 8 4 5 1 9 5 6 1 10 6 7 1 @MOLECULE FDBF00612_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2420 1.4060 1.6780 O.3 1 UNK -0.2298 2 C -0.6980 1.0760 0.3900 C.3 1 UNK 0.1098 3 C1 -1.5980 -0.0490 -0.2110 C.3 1 UNK 0.0403 4 C2 -3.0390 0.4490 -0.4410 C.3 1 UNK 0.0035 5 C3 -3.0800 1.7120 -1.2950 C.3 1 UNK 0.0002 6 C4 -2.2240 2.8210 -0.6990 C.3 1 UNK 0.0022 7 C5 -0.7840 2.3540 -0.4810 C.3 1 UNK 0.0265 8 C6 -1.6470 -1.3080 0.6670 C.3 1 UNK 0.0743 9 N -2.3970 -2.3620 0.0090 N.3 1 UNK -0.2702 10 C7 -2.4470 -3.5660 0.8430 C.3 1 UNK 0.0897 11 C8 -1.8140 -2.6790 -1.2980 C.3 1 UNK 0.0897 12 H 0.3500 0.7570 0.4850 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 2 12 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF00612_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8660 -1.9880 -0.5360 C.3 1 UNK 0.0703 2 C1 -0.7730 -0.6900 0.2950 C.3 1 UNK 0.0218 3 N 0.0480 -3.0180 -0.0510 N.3 1 UNK -0.2705 4 C2 -0.0170 -4.2050 -0.9040 C.3 1 UNK 0.0897 5 C3 -0.2640 -3.3700 1.3350 C.3 1 UNK 0.0897 6 O -1.3930 0.8060 -1.4660 O.3 1 UNK -0.2260 7 C4 -1.7710 0.3790 -0.1540 C.3 1 UNK 0.1242 8 C5 -1.7060 1.5990 0.7780 C.3 1 UNK 0.0301 9 C6 -2.7530 2.6570 0.4240 C.3 1 UNK 0.0025 10 C7 -4.1580 2.0660 0.3820 C.3 1 UNK 0.0002 11 C8 -4.2370 0.8680 -0.5590 C.3 1 UNK 0.0025 12 C9 -3.1960 -0.1960 -0.2060 C.3 1 UNK 0.0301 13 H 0.2550 -0.2970 0.2780 H 1 UNK 0.0353 @BOND 1 1 3 1 2 1 2 1 3 2 7 1 4 2 13 1 5 3 4 1 6 3 5 1 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF00613_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8400 3.1030 -1.5310 C.3 1 UNK 0.0837 2 O -2.7900 2.0560 -2.3200 O.3 1 UNK -0.4525 3 C1 -2.3080 2.8240 -1.3000 C.2 1 UNK 0.3125 4 O1 -2.9550 3.2520 -0.3540 O.2 1 UNK -0.2505 5 C2 -4.1840 1.7390 -2.2470 C.3 1 UNK 0.1691 6 C3 -4.4210 0.3760 -2.8780 C.3 1 UNK 0.0473 7 C4 -4.9830 2.8320 -2.9410 C.3 1 UNK 0.0473 8 H -0.2940 3.3020 -0.5970 H 1 UNK 0.0430 @BOND 1 1 3 1 2 1 8 1 3 2 5 1 4 2 3 1 5 3 4 2 6 5 7 1 7 5 6 1 @MOLECULE FDBF00613_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1920 -0.9600 -0.5060 C.3 1 UNK 0.0174 2 C1 -0.2390 -0.9720 0.0230 C.3 1 UNK 0.1648 3 C2 -1.0840 -2.1280 -0.4970 C.3 1 UNK 0.0470 4 O -0.8660 0.2640 -0.3100 O.3 1 UNK -0.4526 5 C3 -2.1360 0.4290 0.1640 C.2 1 UNK 0.3174 6 O1 -2.5930 -0.0540 1.1910 O.2 1 UNK -0.2501 7 C4 -2.9150 1.3060 -0.7700 C.3 1 UNK 0.1212 8 H 1.7520 -0.0990 -0.1120 H 1 UNK 0.0349 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 7 1 7 5 6 2 @MOLECULE FDBF00616_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0548 2 C1 2.6150 -2.0330 -1.2620 C.2 1 UNK 0.0001 3 O 2.4120 -3.6220 -3.0000 O.3 1 UNK -0.2152 4 C2 1.6900 -2.6150 -2.2950 C.3 1 UNK 0.2077 5 H 3.6780 -0.3230 -0.4920 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 5 1 3 2 4 1 4 3 4 1 @MOLECULE FDBF00616_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2229 2 C 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1528 3 C1 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0027 4 C2 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0018 5 H 1.1780 -3.7840 -0.1960 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 4 2 @MOLECULE FDBF00616_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9140 1.5210 0.2000 C.3 1 UNK 0.1634 2 C1 2.9820 2.6730 -0.7460 C.2 1 UNK 0.0053 3 C2 3.1400 3.9450 -0.3650 C.2 1 UNK -0.0024 4 O 1.6580 0.8650 0.0350 O.3 1 UNK -0.3772 5 H 1.6360 -0.2220 0.2000 H 1 UNK 0.2109 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 5 1 @MOLECULE FDBF00617_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3020 -2.4760 -0.2480 C.ar 1 UNK 0.1336 2 C1 -1.7700 -1.4170 0.5310 C.ar 1 UNK 0.0405 3 C2 -2.6040 -1.6680 1.6210 C.ar 1 UNK 0.0744 4 C3 -2.9700 -2.9780 1.9320 C.ar 1 UNK 0.0041 5 C4 -2.5020 -4.0370 1.1530 C.ar 1 UNK 0.0030 6 C5 -1.6680 -3.7850 0.0640 C.ar 1 UNK 0.0366 7 F -3.9090 -0.9300 3.4850 F 1 UNK -0.1659 8 C6 -3.1040 -0.5370 2.4530 C.3 1 UNK 0.4187 9 F1 -2.1090 0.1940 3.0380 F 1 UNK -0.1659 10 F2 -3.8420 0.3580 1.7340 F 1 UNK -0.1659 11 O -0.4820 -2.2290 -1.3190 O.3 1 UNK -0.5055 12 H 0.2430 -3.0140 -1.5790 H 1 UNK 0.2922 @BOND 1 1 11 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 8 9 1 12 11 12 1 @MOLECULE FDBF00624_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0548 2 C1 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.0001 3 C2 0.4550 -3.2420 -1.6550 C.3 1 UNK 0.2193 4 O -0.4820 -2.2290 -1.3190 O.3 1 UNK -0.2172 5 O1 2.4120 -3.6220 -3.0000 O.3 1 UNK -0.2155 6 C3 1.6900 -2.6150 -2.2950 C.3 1 UNK 0.2062 7 H 3.6780 -0.3230 -0.4920 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 7 1 3 2 6 1 4 3 6 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF00624_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0022 2 C1 2.6150 -2.0330 -1.2620 C.2 1 UNK 0.0087 3 C2 0.4550 -3.2420 -1.6550 C.3 1 UNK 0.1746 4 O -0.4820 -2.2290 -1.3190 O.3 1 UNK -0.3791 5 O1 2.4120 -3.6220 -3.0000 O.3 1 UNK -0.2156 6 C3 1.6900 -2.6150 -2.2950 C.3 1 UNK 0.2031 7 H -1.1400 -2.4270 -0.4600 H 1 UNK 0.2106 @BOND 1 1 2 2 2 2 6 1 3 3 6 1 4 3 4 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF00625_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3020 -2.4760 -0.2480 C.ar 1 UNK 0.1380 2 C1 -1.7700 -1.4170 0.5310 C.ar 1 UNK 0.0407 3 C2 -2.6040 -1.6680 1.6210 C.ar 1 UNK 0.0744 4 C3 -2.9700 -2.9780 1.9320 C.ar 1 UNK 0.0041 5 C4 -2.5020 -4.0370 1.1530 C.ar 1 UNK 0.0031 6 C5 -1.6680 -3.7850 0.0640 C.ar 1 UNK 0.0369 7 C6 0.4550 -3.2420 -1.6550 C.3 1 UNK 0.1805 8 F -3.9090 -0.9300 3.4850 F 1 UNK -0.1659 9 C7 -3.1040 -0.5370 2.4530 C.3 1 UNK 0.4187 10 F1 -2.1090 0.1940 3.0380 F 1 UNK -0.1659 11 F2 -3.8420 0.3580 1.7340 F 1 UNK -0.1659 12 O -0.4820 -2.2290 -1.3190 O.3 1 UNK -0.4799 13 H 1.3450 -2.7900 -2.1160 H 1 UNK 0.0811 @BOND 1 1 12 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 7 13 1 10 7 12 1 11 8 9 1 12 9 11 1 13 9 10 1 @MOLECULE FDBF00628_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7900 2.0560 -2.3200 O.3 1 UNK -0.4549 2 C -2.3080 2.8240 -1.3000 C.2 1 UNK 0.2949 3 O1 -2.9550 3.2520 -0.3540 O.2 1 UNK -0.2546 4 C1 -4.1840 1.7390 -2.2470 C.3 1 UNK 0.1688 5 C2 -4.4210 0.3760 -2.8780 C.3 1 UNK 0.0473 6 C3 -4.9830 2.8320 -2.9410 C.3 1 UNK 0.0473 7 H -1.2400 3.0270 -1.4680 H 1 UNK 0.1512 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 2 3 2 5 4 6 1 6 4 5 1 @MOLECULE FDBF00628_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4190 -1.5890 -0.5150 O.3 1 UNK -0.4451 2 C 1.9230 -1.0240 0.6140 C.2 1 UNK 0.4180 3 O1 1.6020 -1.2950 1.7610 O.2 1 UNK -0.2376 4 C1 0.0670 -2.0400 -0.4350 C.3 1 UNK 0.1653 5 C2 -0.2820 -2.6880 -1.7690 C.3 1 UNK 0.0470 6 C3 -0.8290 -0.8470 -0.0940 C.3 1 UNK 0.0174 7 H -1.8860 -1.1360 0.0000 H 1 UNK 0.0349 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 4 5 1 5 4 6 1 6 6 7 1 @MOLECULE FDBF00628_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4390 0.2510 -1.4190 C.3 1 UNK 0.0470 2 C1 3.1630 -0.6630 0.2310 C.3 1 UNK 0.0174 3 O 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4451 4 C2 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.4180 5 O1 0.2990 -2.4250 -2.3670 O.2 1 UNK -0.2376 6 C3 2.1410 -0.9860 -0.8620 C.3 1 UNK 0.1653 7 H 3.9400 0.0310 -0.1220 H 1 UNK 0.0349 @BOND 1 1 6 1 2 2 6 1 3 2 7 1 4 3 4 1 5 3 6 1 6 4 5 2 @MOLECULE FDBF00630_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0420 0.2060 -1.8270 O.2 1 UNK -0.2965 2 C -3.2180 0.4840 -0.9570 C.2 1 UNK 0.1730 3 O1 -4.7470 1.9450 0.1930 O.3 1 UNK -0.4406 4 C1 -5.0240 3.0060 1.0160 C.2 1 UNK 0.3180 5 O2 -4.1940 3.7240 1.5590 O.2 1 UNK -0.2501 6 C2 -6.5050 3.1740 1.1660 C.3 1 UNK 0.1212 7 C3 -3.3800 1.6740 -0.0360 C.3 1 UNK 0.2679 8 H -2.3160 -0.1280 -0.8090 H 1 UNK 0.1072 @BOND 1 1 2 2 2 2 8 1 3 2 7 1 4 3 7 1 5 3 4 1 6 4 6 1 7 4 5 2 @MOLECULE FDBF00630_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2620 0.7810 0.6720 C.3 1 UNK 0.0837 2 O 4.1590 -0.1970 0.2720 O.3 1 UNK -0.4400 3 C1 4.9760 0.8410 -0.1130 C.2 1 UNK 0.3131 4 O1 4.6930 1.6790 -0.9600 O.2 1 UNK -0.2505 5 C2 2.9060 -0.2790 -0.3750 C.3 1 UNK 0.2798 6 O2 2.5440 -2.2110 1.0160 O.2 1 UNK -0.2842 7 C3 2.1140 -1.4610 0.1410 C.2 1 UNK 0.2550 8 H 7.0770 1.1890 0.0560 H 1 UNK 0.0430 @BOND 1 1 3 1 2 1 8 1 3 2 5 1 4 2 3 1 5 3 4 2 6 5 7 1 7 6 7 2 @MOLECULE FDBF00631_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3340 0.2980 0.0190 C.3 1 UNK 0.1805 2 O -0.7730 -0.0010 -0.8340 O.3 1 UNK -0.4802 3 C1 -1.9950 -0.1130 -0.2320 C.ar 1 UNK 0.1340 4 C2 -3.0440 0.7280 -0.5940 C.ar 1 UNK 0.0121 5 C3 -4.2850 0.5990 0.0310 C.ar 1 UNK -0.0013 6 C4 -4.4720 -0.3700 1.0160 C.ar 1 UNK -0.0001 7 C5 -3.4190 -1.2110 1.3770 C.ar 1 UNK 0.0031 8 C6 -2.1790 -1.0820 0.7520 C.ar 1 UNK 0.0366 9 C7 -2.8620 1.7710 -1.6470 C.3 1 UNK 0.0342 10 H 0.7640 1.2670 -0.2770 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00631_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0880 1.7530 -1.2320 C.ar 1 UNK 0.0121 2 C1 -1.2470 2.5120 -1.0670 C.ar 1 UNK 0.1341 3 C2 -2.3630 1.9540 -0.4440 C.ar 1 UNK 0.0283 4 C3 -2.3210 0.6370 0.0150 C.ar 1 UNK -0.0421 5 C4 -1.1620 -0.1210 -0.1510 C.ar 1 UNK -0.0085 6 C5 -0.0460 0.4370 -0.7740 C.ar 1 UNK -0.0019 7 C6 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0342 8 O -1.3060 3.8000 -1.5090 O.3 1 UNK -0.4718 9 C7 -2.5290 4.5020 -1.2990 C.3 1 UNK 0.2525 10 H -3.2000 0.1980 0.5080 H 1 UNK 0.0631 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 4 10 1 9 5 6 ar 10 8 9 1 @MOLECULE FDBF00631_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1760 -0.2460 -1.3330 O.3 1 UNK -0.4718 2 C -1.1090 0.5290 -0.6980 C.ar 1 UNK 0.1344 3 C1 -1.7730 0.0550 0.4290 C.ar 1 UNK 0.0075 4 C2 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0016 5 C3 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0001 6 C4 -2.3310 2.6030 -0.5620 C.ar 1 UNK 0.0031 7 C5 -1.3830 1.7990 -1.1960 C.ar 1 UNK 0.0366 8 C6 -1.4880 -1.3060 0.9730 C.3 1 UNK 0.0032 9 C7 0.8830 0.4400 -1.9930 C.3 1 UNK 0.2525 10 H -2.1310 -2.0860 0.5390 H 1 UNK 0.0362 @BOND 1 1 9 1 2 1 2 1 3 2 7 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 10 1 @MOLECULE FDBF00631_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2260 1.1840 1.1380 C.3 1 UNK 0.0342 2 C1 0.1810 0.9000 0.6830 C.ar 1 UNK 0.0115 3 C2 0.6050 -0.4070 0.4870 C.ar 1 UNK 0.1269 4 C3 1.9110 -0.6510 0.0640 C.ar 1 UNK -0.0113 5 C4 2.7830 0.4150 -0.1580 C.ar 1 UNK -0.0054 6 C5 2.3480 1.7250 0.0430 C.ar 1 UNK -0.0007 7 C6 1.0420 1.9690 0.4650 C.ar 1 UNK -0.0013 8 O -0.2440 -1.4520 0.7060 O.3 1 UNK -0.4724 9 C7 -0.2630 -2.0050 2.0190 C.3 1 UNK 0.2524 10 H 2.2560 -1.6840 -0.0920 H 1 UNK 0.0660 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 4 10 1 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00632_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9350 1.6520 -0.3950 C.3 1 UNK 0.0211 2 C1 0.3340 0.2980 0.0190 C.3 1 UNK 0.2009 3 O -0.7730 -0.0010 -0.8340 O.3 1 UNK -0.4761 4 C2 -1.9950 -0.1130 -0.2320 C.ar 1 UNK 0.1345 5 C3 -3.0440 0.7280 -0.5940 C.ar 1 UNK 0.0121 6 C4 -4.2850 0.5990 0.0310 C.ar 1 UNK -0.0013 7 C5 -4.4720 -0.3700 1.0160 C.ar 1 UNK -0.0001 8 C6 -3.4190 -1.2110 1.3770 C.ar 1 UNK 0.0031 9 C7 -2.1790 -1.0820 0.7520 C.ar 1 UNK 0.0366 10 C8 -2.8620 1.7710 -1.6470 C.3 1 UNK 0.0342 11 H 1.8050 1.9400 0.2130 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00632_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9350 1.6520 -0.3950 C.3 1 UNK 0.0425 2 C1 0.3340 0.2980 0.0190 C.3 1 UNK 0.1449 3 O -0.7730 -0.0010 -0.8340 O.3 1 UNK -0.4836 4 C2 -1.9950 -0.1130 -0.2320 C.ar 1 UNK 0.1339 5 C3 -3.0440 0.7280 -0.5940 C.ar 1 UNK 0.0121 6 C4 -4.2850 0.5990 0.0310 C.ar 1 UNK -0.0013 7 C5 -4.4720 -0.3700 1.0160 C.ar 1 UNK -0.0001 8 C6 -3.4190 -1.2110 1.3770 C.ar 1 UNK 0.0031 9 C7 -2.1790 -1.0820 0.7520 C.ar 1 UNK 0.0366 10 C8 -2.8620 1.7710 -1.6470 C.3 1 UNK 0.0342 11 H 1.0430 -0.5410 -0.0390 H 1 UNK 0.0777 @BOND 1 1 2 1 2 2 3 1 3 2 11 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00636_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.2840 5.2630 -0.0980 S.2 1 UNK -0.0742 2 C 4.8550 4.0900 1.0900 C.ar 1 UNK 0.0660 3 N 3.5290 3.8390 1.0210 N.ar 1 UNK -0.2452 4 C1 2.8690 4.5300 0.0610 C.ar 1 UNK 0.1057 5 C2 3.7170 5.3810 -0.6510 C.ar 1 UNK 0.0569 6 H 5.5340 3.6030 1.8060 H 1 UNK 0.0907 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00636_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S 11.1240 -0.8510 1.3720 S.2 1 UNK -0.0646 2 C 12.5280 -0.2630 0.5160 C.ar 1 UNK 0.1337 3 N 12.2100 0.8730 -0.1440 N.ar 1 UNK -0.2446 4 C1 10.9320 1.2900 0.0260 C.ar 1 UNK 0.0438 5 C2 10.1910 0.4370 0.8470 C.ar 1 UNK 0.0475 6 H 10.5460 2.2080 -0.4420 H 1 UNK 0.0841 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 6 1 6 4 5 ar @MOLECULE FDBF00636_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S 7.6670 -0.6380 -0.8410 S.2 1 UNK -0.0730 2 C 7.9260 -2.1060 -0.0480 C.ar 1 UNK 0.0052 3 C1 9.1070 -2.7160 -0.4650 C.ar 1 UNK 0.0976 4 N 9.6940 -1.9480 -1.4130 N.ar 1 UNK -0.2354 5 C2 9.0750 -0.7940 -1.7630 C.ar 1 UNK 0.1339 6 H 7.2390 -2.5300 0.6980 H 1 UNK 0.0716 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00637_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.4960 -2.8250 0.4060 N.ar 1 UNK -0.2327 2 C 12.1110 -1.6860 0.0270 C.ar 1 UNK 0.0372 3 C1 11.4280 -0.7850 -0.7980 C.ar 1 UNK 0.0228 4 C2 10.1500 -1.1330 -1.2430 C.ar 1 UNK 0.1683 5 N1 9.6060 -2.3100 -0.8740 N.ar 1 UNK -0.2061 6 C3 10.2840 -3.1620 -0.0790 C.ar 1 UNK 0.1995 7 N2 9.4520 -0.2990 -2.0420 N.pl3 1 UNK -0.1075 8 C4 12.0350 0.5530 -1.2120 C.3 1 UNK 0.0350 9 H 13.1370 -1.5000 0.3780 H 1 UNK 0.0834 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 3 8 1 7 4 7 1 8 4 5 ar 9 5 6 ar @MOLECULE FDBF00637_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.4960 -2.8250 0.4060 N.ar 1 UNK -0.2334 2 C 12.1110 -1.6860 0.0270 C.ar 1 UNK 0.0985 3 C1 11.4280 -0.7850 -0.7980 C.ar 1 UNK 0.0321 4 C2 10.1500 -1.1330 -1.2430 C.ar 1 UNK 0.1681 5 N1 9.6060 -2.3100 -0.8740 N.ar 1 UNK -0.2171 6 C3 10.2840 -3.1620 -0.0790 C.ar 1 UNK 0.1189 7 N2 9.4520 -0.2990 -2.0420 N.pl3 1 UNK -0.1075 8 C4 12.0350 0.5530 -1.2120 C.3 1 UNK 0.0357 9 H 9.8530 -4.1420 0.1740 H 1 UNK 0.1048 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 7 1 7 4 5 ar 8 5 6 ar 9 6 9 1 @MOLECULE FDBF00639_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 23.0320 -0.2760 -0.0480 O.3 1 UNK -0.3551 2 C 21.8890 0.4550 0.4170 C.3 1 UNK 0.1243 3 C1 22.0930 1.9550 0.1280 C.3 1 UNK 0.1775 4 O1 20.9430 2.6910 0.5520 O.3 1 UNK -0.2208 5 C2 23.3390 2.4580 0.8800 C.3 1 UNK 0.0706 6 C3 24.5390 1.5850 0.4510 C.3 1 UNK 0.1840 7 O2 25.7170 1.9400 1.1810 O.3 1 UNK -0.2204 8 C4 24.2060 0.0950 0.6850 C.3 1 UNK 0.1745 9 H 20.9790 0.1290 -0.1090 H 1 UNK 0.0654 @BOND 1 1 2 1 2 1 8 1 3 2 9 1 4 2 3 1 5 3 4 1 6 3 5 1 7 5 6 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF00639_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 23.0320 -0.2760 -0.0480 O.3 1 UNK -0.3484 2 C 21.8890 0.4550 0.4170 C.3 1 UNK 0.1747 3 C1 22.0930 1.9550 0.1280 C.3 1 UNK 0.1800 4 O1 20.9430 2.6910 0.5520 O.3 1 UNK -0.2207 5 C2 23.3390 2.4580 0.8800 C.3 1 UNK 0.0438 6 C3 24.5390 1.5850 0.4510 C.3 1 UNK 0.1800 7 O2 25.7170 1.9400 1.1810 O.3 1 UNK -0.2207 8 C4 24.2060 0.0950 0.6850 C.3 1 UNK 0.1747 9 H 23.5050 3.5090 0.6040 H 1 UNK 0.0367 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 3 5 1 6 5 6 1 7 5 9 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF00639_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 23.0320 -0.2760 -0.0480 O.3 1 UNK -0.3551 2 C 21.8890 0.4550 0.4170 C.3 1 UNK 0.1745 3 C1 22.0930 1.9550 0.1280 C.3 1 UNK 0.1840 4 O1 20.9430 2.6910 0.5520 O.3 1 UNK -0.2204 5 C2 23.3390 2.4580 0.8800 C.3 1 UNK 0.0706 6 C3 24.5390 1.5850 0.4510 C.3 1 UNK 0.1775 7 O2 25.7170 1.9400 1.1810 O.3 1 UNK -0.2208 8 C4 24.2060 0.0950 0.6850 C.3 1 UNK 0.1243 9 H 25.0390 -0.5350 0.3380 H 1 UNK 0.0654 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 3 5 1 6 5 6 1 7 6 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF00640_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.1016 2 N 2.7020 0.0310 -0.1700 N.3 1 UNK -0.2441 3 Cl 4.4010 -3.5940 -0.6980 Cl 1 UNK -0.1121 4 C1 3.7460 -2.1620 0.1340 C.3 1 UNK 0.1133 5 H 1.6850 0.0070 0.2470 H 1 UNK 0.1414 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 3 4 1 @MOLECULE FDBF00640_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3700 1.4680 0.2740 C.3 1 UNK 0.1016 2 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1121 3 C1 -2.3740 2.5730 1.3180 C.3 1 UNK 0.1133 4 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2441 5 H -0.4340 1.9840 -0.4060 H 1 UNK 0.1414 @BOND 1 1 4 1 2 1 3 1 3 2 3 1 4 4 5 1 @MOLECULE FDBF00640_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3700 1.4680 0.2740 C.3 1 UNK 0.1016 2 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1121 3 C1 -2.3740 2.5730 1.3180 C.3 1 UNK 0.1133 4 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2441 5 H -0.9830 0.3160 -0.8320 H 1 UNK 0.1414 @BOND 1 1 4 1 2 1 3 1 3 2 3 1 4 4 5 1 @MOLECULE FDBF00641_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0002 2 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.1281 3 C1 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0891 4 C2 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0177 5 C3 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0032 6 C4 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0264 7 C5 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0032 8 C6 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0177 9 H -3.3480 0.2440 1.2950 H 1 UNK 0.0361 @BOND 1 1 9 1 2 1 6 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00641_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0310 2 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.2653 3 C1 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0610 4 C2 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0155 5 C3 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0029 6 C4 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0218 7 C5 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0029 8 C6 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0155 9 H 3.1110 -0.8470 -0.6920 H 1 UNK 0.1700 @BOND 1 1 6 1 2 2 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00641_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7080 -0.7760 -0.2440 C.ar 1 UNK 0.0610 2 C1 0.9200 -1.7500 -1.2040 C.ar 1 UNK 0.0155 3 C2 1.8350 -2.7710 -0.9480 C.ar 1 UNK -0.0029 4 C3 2.5230 -2.8030 0.2650 C.ar 1 UNK -0.0218 5 C4 2.2960 -1.8130 1.2220 C.ar 1 UNK -0.0029 6 C5 1.3810 -0.7920 0.9650 C.ar 1 UNK 0.0155 7 C6 3.5010 -3.8950 0.5390 C.3 1 UNK 0.0310 8 N -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.2653 9 H 0.1190 1.0860 -1.1600 H 1 UNK 0.1700 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 8 9 1 @MOLECULE FDBF00641_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5320 -0.4390 0.0360 N.pl3 1 UNK -0.1287 2 C -1.8340 -0.0780 -0.4410 C.ar 1 UNK -0.0286 3 C1 -0.6310 0.3570 0.1160 C.ar 1 UNK 0.0813 4 C2 -0.5690 1.5920 0.7620 C.ar 1 UNK 0.0171 5 C3 -1.7080 2.3910 0.8500 C.ar 1 UNK -0.0029 6 C4 -2.9110 1.9560 0.2930 C.ar 1 UNK -0.0224 7 C5 -2.9730 0.7210 -0.3530 C.ar 1 UNK -0.0113 8 C6 -4.1290 2.8110 0.3880 C.3 1 UNK 0.0310 9 H -1.9040 -1.0490 -0.9540 H 1 UNK 0.0643 @BOND 1 1 3 1 2 2 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 @MOLECULE FDBF00641_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6230 -0.8970 -0.1020 C.ar 1 UNK -0.0477 2 C1 5.9000 -0.5520 0.3410 C.ar 1 UNK -0.0295 3 C2 6.2230 0.7870 0.5650 C.ar 1 UNK -0.0035 4 C3 5.2690 1.7800 0.3450 C.ar 1 UNK 0.0177 5 C4 3.9650 1.4640 -0.1050 C.ar 1 UNK 0.0885 6 C5 3.6700 0.0970 -0.3230 C.ar 1 UNK 0.0094 7 C6 6.9450 -1.5910 0.5860 C.3 1 UNK 0.0304 8 N 3.0280 2.4400 -0.3210 N.pl3 1 UNK -0.1281 9 H 4.3480 -1.9460 -0.2850 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 2 7 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 8 1 @MOLECULE FDBF00641_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0520 3.3640 -0.4600 C.ar 1 UNK 0.0177 2 C1 -0.1730 2.0480 -0.2610 C.ar 1 UNK -0.0032 3 C2 1.0020 1.1590 -0.2330 C.ar 1 UNK -0.0264 4 C3 2.3150 1.7840 -0.4750 C.ar 1 UNK -0.0032 5 C4 2.4410 3.0990 -0.6730 C.ar 1 UNK 0.0177 6 C5 1.2670 3.9960 -0.6680 C.ar 1 UNK 0.0891 7 N 1.3870 5.2580 -0.8350 N.pl3 1 UNK -0.1281 8 C6 0.9180 -0.1600 -0.0060 C.3 1 UNK 0.0002 9 H -0.0330 -0.6890 0.1570 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 8 9 1 @MOLECULE FDBF00641_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0520 3.3640 -0.4600 C.ar 1 UNK 0.0177 2 C1 -0.1730 2.0480 -0.2610 C.ar 1 UNK -0.0032 3 C2 1.0020 1.1590 -0.2330 C.ar 1 UNK -0.0264 4 C3 2.3150 1.7840 -0.4750 C.ar 1 UNK -0.0032 5 C4 2.4410 3.0990 -0.6730 C.ar 1 UNK 0.0177 6 C5 1.2670 3.9960 -0.6680 C.ar 1 UNK 0.0891 7 N 1.3870 5.2580 -0.8350 N.pl3 1 UNK -0.1281 8 C6 0.9180 -0.1600 -0.0060 C.3 1 UNK 0.0002 9 H 1.8380 -0.7620 0.0230 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 8 9 1 @MOLECULE FDBF00644_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0218 2 C1 -3.6590 0.3770 1.0210 C.3 1 UNK -0.0217 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.1281 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0891 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0177 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0029 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0224 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0029 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0177 10 H -3.7440 -0.2380 0.1120 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 7 1 3 2 10 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00644_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0264 2 C1 -3.6590 0.3770 1.0210 C.3 1 UNK 0.0050 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.2653 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0610 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0155 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0030 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0221 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0030 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0155 10 H 3.1110 -0.8470 -0.6920 H 1 UNK 0.1700 @BOND 1 1 2 1 2 1 7 1 3 3 10 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00647_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.0866 2 C1 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0310 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.2422 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0649 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0158 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0029 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0218 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0029 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0158 10 H 3.6060 -1.8760 -0.1400 H 1 UNK 0.0557 @BOND 1 1 3 1 2 1 10 1 3 2 7 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00647_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.1355 2 C1 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0002 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.2357 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0653 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0158 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0033 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0264 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0033 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0158 10 H -3.3480 0.2440 1.2950 H 1 UNK 0.0361 @BOND 1 1 3 1 2 2 10 1 3 2 7 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00647_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.1085 2 C1 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0310 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3313 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0447 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0140 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0030 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0218 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0030 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0140 10 H 3.3200 0.9370 -0.0810 H 1 UNK 0.1469 @BOND 1 1 3 1 2 2 7 1 3 3 10 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00647_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.0648 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.1119 3 C2 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0310 4 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3098 5 C3 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0476 6 C4 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0142 7 C5 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0030 8 C6 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0218 9 C7 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0030 10 C8 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0142 11 H 3.6060 -1.8760 -0.1400 H 1 UNK 0.0538 @BOND 1 1 4 1 2 1 11 1 3 2 4 1 4 3 8 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00647_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0130 -5.4280 0.0010 N.pl3 1 UNK -0.3041 2 C 0.0090 -4.1440 0.0000 C.ar 1 UNK 0.0479 3 C1 -1.2720 -3.3910 -0.0060 C.ar 1 UNK 0.0142 4 C2 -1.2530 -2.0510 -0.0070 C.ar 1 UNK -0.0033 5 C3 0.0030 -1.3160 -0.0010 C.ar 1 UNK -0.0264 6 C4 -0.0010 0.0270 -0.0010 C.3 1 UNK 0.0002 7 C5 1.2620 -2.0450 0.0050 C.ar 1 UNK -0.0033 8 C6 1.2880 -3.3850 0.0050 C.ar 1 UNK 0.0142 9 C7 1.2810 -6.2020 0.0050 C.3 1 UNK 0.1122 10 C8 -1.2520 -6.2080 -0.0050 C.3 1 UNK 0.1122 11 H -0.9700 0.5460 -0.0050 H 1 UNK 0.0361 @BOND 1 1 10 1 2 1 2 1 3 1 9 1 4 2 3 ar 5 2 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 1 9 5 7 ar 10 6 11 1 11 7 8 ar @MOLECULE FDBF00647_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7080 -0.7760 -0.2440 C.ar 1 UNK 0.0447 2 C1 0.9200 -1.7500 -1.2040 C.ar 1 UNK 0.0140 3 C2 1.8350 -2.7710 -0.9480 C.ar 1 UNK -0.0030 4 C3 2.5230 -2.8030 0.2650 C.ar 1 UNK -0.0218 5 C4 2.2960 -1.8130 1.2220 C.ar 1 UNK -0.0030 6 C5 1.3810 -0.7920 0.9650 C.ar 1 UNK 0.0140 7 C6 3.5010 -3.8950 0.5390 C.3 1 UNK 0.0310 8 C7 0.2260 1.3340 -1.3590 C.3 1 UNK 0.1085 9 N -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.3313 10 H -1.3010 0.2180 -0.2550 H 1 UNK 0.1469 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 8 9 1 10 9 10 1 @MOLECULE FDBF00647_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 18.3490 -8.6540 0.4230 C.3 1 UNK 0.0002 2 N 17.4800 -3.0600 0.8950 N.pl3 1 UNK -0.3041 3 C1 18.4660 -2.2070 1.5360 C.3 1 UNK 0.1122 4 C2 16.2760 -2.4550 0.3530 C.3 1 UNK 0.1122 5 C3 18.1090 -7.1570 0.5740 C.ar 1 UNK -0.0264 6 C4 19.0530 -6.3540 1.2180 C.ar 1 UNK -0.0033 7 C5 18.8410 -4.9770 1.3230 C.ar 1 UNK 0.0142 8 C6 17.6810 -4.3960 0.8010 C.ar 1 UNK 0.0479 9 C7 16.7290 -5.2100 0.1790 C.ar 1 UNK 0.0142 10 C8 16.9420 -6.5850 0.0630 C.ar 1 UNK -0.0033 11 H 18.6210 -8.8600 -0.6230 H 1 UNK 0.0361 @BOND 1 1 11 1 2 1 5 1 3 2 4 1 4 2 8 1 5 2 3 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00650_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5160 1.2250 -0.0530 C.3 1 UNK 0.1048 2 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3316 3 C1 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0447 4 C2 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0143 5 C3 -0.4030 1.0900 1.5530 C.ar 1 UNK 0.0013 6 C4 -1.1690 -0.0590 1.4170 C.ar 1 UNK 0.0001 7 C5 -0.6730 -1.1780 0.7650 C.ar 1 UNK 0.0013 8 C6 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0143 9 Cl 4.1200 3.7280 -0.9660 Cl 1 UNK -0.1118 10 C7 3.1330 2.2520 -1.1070 C.3 1 UNK 0.1160 11 H 3.1110 -0.8470 -0.6920 H 1 UNK 0.1468 @BOND 1 1 10 1 2 1 2 1 3 2 11 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF00650_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.1080 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.0648 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3102 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0476 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0145 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK 0.0013 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK 0.0001 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK 0.0013 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0145 10 Cl 4.4010 -3.5940 -0.6980 Cl 1 UNK -0.1118 11 C8 3.7460 -2.1620 0.1340 C.3 1 UNK 0.1162 12 H 3.2390 1.9680 -0.8150 H 1 UNK 0.0538 @BOND 1 1 3 1 2 1 11 1 3 2 12 1 4 2 3 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF00650_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.1840 -3.6970 -0.2070 Cl 1 UNK -0.1118 2 C 3.4650 -2.2230 0.4890 C.3 1 UNK 0.1181 3 C1 1.1930 0.0250 0.3190 C.ar 1 UNK 0.0653 4 C2 0.6320 1.1770 0.8700 C.ar 1 UNK 0.0155 5 C3 -0.7230 1.2060 1.1980 C.ar 1 UNK -0.0070 6 C4 -1.4990 0.0810 0.9680 C.ar 1 UNK -0.0450 7 C5 -0.9580 -1.0700 0.4210 C.ar 1 UNK -0.0070 8 C6 0.3980 -1.0980 0.0940 C.ar 1 UNK 0.0155 9 N 2.5640 -0.0030 -0.0130 N.pl3 1 UNK -0.2363 10 C7 3.1560 -1.1940 -0.5870 C.3 1 UNK 0.1297 11 H -2.5680 0.1030 1.2260 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 10 1 3 3 9 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 9 10 1 @MOLECULE FDBF00650_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.1840 -3.6970 -0.2070 Cl 1 UNK -0.1118 2 C 3.4650 -2.2230 0.4890 C.3 1 UNK 0.1162 3 C1 1.1930 0.0250 0.3190 C.ar 1 UNK 0.0479 4 C2 0.6320 1.1770 0.8700 C.ar 1 UNK 0.0139 5 C3 -0.7230 1.2060 1.1980 C.ar 1 UNK -0.0071 6 C4 -1.4990 0.0810 0.9680 C.ar 1 UNK -0.0450 7 C5 -0.9580 -1.0700 0.4210 C.ar 1 UNK -0.0071 8 C6 0.3980 -1.0980 0.0940 C.ar 1 UNK 0.0139 9 N 2.5640 -0.0030 -0.0130 N.pl3 1 UNK -0.3045 10 C7 3.1560 -1.1940 -0.5870 C.3 1 UNK 0.1083 11 C8 3.3950 1.1650 0.2030 C.3 1 UNK 0.1122 12 H -2.5680 0.1030 1.2260 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 10 1 3 3 9 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 12 1 10 7 8 ar 11 9 10 1 12 9 11 1 @MOLECULE FDBF00651_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5160 1.2250 -0.0530 C.3 1 UNK 0.0866 2 C1 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0264 3 C2 -3.6590 0.3770 1.0210 C.3 1 UNK 0.0050 4 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.2422 5 C3 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0649 6 C4 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0158 7 C5 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0029 8 C6 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0221 9 C7 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0029 10 C8 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0158 11 H 3.2390 1.9680 -0.8150 H 1 UNK 0.0557 @BOND 1 1 11 1 2 1 4 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00651_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5160 1.2250 -0.0530 C.3 1 UNK 0.1355 2 C1 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0218 3 C2 -3.6590 0.3770 1.0210 C.3 1 UNK -0.0217 4 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.2357 5 C3 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0653 6 C4 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0158 7 C5 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0030 8 C6 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0224 9 C7 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0030 10 C8 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0158 11 H -3.7440 -0.2380 0.1120 H 1 UNK 0.0316 @BOND 1 1 4 1 2 2 3 1 3 2 8 1 4 3 11 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00651_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5160 1.2250 -0.0530 C.3 1 UNK 0.1085 2 C1 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0264 3 C2 -3.6590 0.3770 1.0210 C.3 1 UNK 0.0050 4 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3313 5 C3 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0447 6 C4 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0140 7 C5 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0030 8 C6 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0221 9 C7 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0030 10 C8 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0140 11 H 3.1110 -0.8470 -0.6920 H 1 UNK 0.1469 @BOND 1 1 4 1 2 2 3 1 3 2 8 1 4 4 11 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00651_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.0648 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.1119 3 C2 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0264 4 C3 -3.6590 0.3770 1.0210 C.3 1 UNK 0.0050 5 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3098 6 C4 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0476 7 C5 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0142 8 C6 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0030 9 C7 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0221 10 C8 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0030 11 C9 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0142 12 H 3.6060 -1.8760 -0.1400 H 1 UNK 0.0538 @BOND 1 1 5 1 2 1 12 1 3 2 5 1 4 3 4 1 5 3 9 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00651_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.1122 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.1122 3 C2 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0218 4 C3 -3.6590 0.3770 1.0210 C.3 1 UNK -0.0217 5 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3041 6 C4 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0479 7 C5 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0142 8 C6 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0030 9 C7 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0224 10 C8 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0030 11 C9 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0142 12 H -3.7440 -0.2380 0.1120 H 1 UNK 0.0316 @BOND 1 1 5 1 2 2 5 1 3 3 4 1 4 3 9 1 5 4 12 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00652_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5160 1.2250 -0.0530 C.3 1 UNK 0.1297 2 C1 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0002 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.2363 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0653 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0158 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0033 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0264 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0033 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0158 10 Cl 4.1200 3.7280 -0.9660 Cl 1 UNK -0.1118 11 C8 3.1330 2.2520 -1.1070 C.3 1 UNK 0.1181 12 H -3.3480 0.2440 1.2950 H 1 UNK 0.0361 @BOND 1 1 11 1 2 1 3 1 3 2 12 1 4 2 7 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF00652_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5160 1.2250 -0.0530 C.3 1 UNK 0.1048 2 C1 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0310 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3316 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0446 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0140 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0030 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0218 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0030 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0140 10 Cl 4.1200 3.7280 -0.9660 Cl 1 UNK -0.1118 11 C8 3.1330 2.2520 -1.1070 C.3 1 UNK 0.1160 12 H 3.1110 -0.8470 -0.6920 H 1 UNK 0.1468 @BOND 1 1 11 1 2 1 3 1 3 2 7 1 4 3 12 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF00652_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.1080 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.0648 3 C2 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0310 4 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3102 5 C3 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0476 6 C4 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0142 7 C5 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0030 8 C6 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0218 9 C7 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0030 10 C8 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0142 11 Cl 4.4010 -3.5940 -0.6980 Cl 1 UNK -0.1118 12 C9 3.7460 -2.1620 0.1340 C.3 1 UNK 0.1162 13 H 3.2390 1.9680 -0.8150 H 1 UNK 0.0538 @BOND 1 1 4 1 2 1 12 1 3 2 13 1 4 2 4 1 5 3 8 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF00652_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.1083 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.1122 3 C2 -2.5630 -0.0910 1.9890 C.3 1 UNK 0.0002 4 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3045 5 C3 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0479 6 C4 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0142 7 C5 -0.4030 1.0900 1.5530 C.ar 1 UNK -0.0033 8 C6 -1.1690 -0.0590 1.4170 C.ar 1 UNK -0.0264 9 C7 -0.6730 -1.1780 0.7650 C.ar 1 UNK -0.0033 10 C8 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0142 11 Cl 4.4010 -3.5940 -0.6980 Cl 1 UNK -0.1118 12 C9 3.7460 -2.1620 0.1340 C.3 1 UNK 0.1162 13 H -3.3480 0.2440 1.2950 H 1 UNK 0.0361 @BOND 1 1 4 1 2 1 12 1 3 2 4 1 4 3 13 1 5 3 8 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF00653_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.2949 2 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.0856 3 C 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.1456 4 N1 0.8130 2.0230 -0.8990 N.ar 1 UNK -0.3062 5 C1 -0.3030 2.6040 -0.4000 C.ar 1 UNK 0.0981 6 C2 0.1010 3.8750 -0.0670 C.ar 1 UNK 0.1193 7 N2 1.4290 4.0640 -0.3560 N.ar 1 UNK -0.2223 8 C3 1.8290 2.9170 -0.8600 C.ar 1 UNK 0.1786 9 C4 0.9070 0.6510 -1.4010 C.3 1 UNK 0.1291 10 H -1.6040 -1.2370 0.6990 H 1 UNK 0.2383 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 9 1 5 4 9 1 6 4 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00653_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.1004 2 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.0516 3 C 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.1070 4 N1 0.8130 2.0230 -0.8990 N.ar 1 UNK -0.3066 5 C1 -0.3030 2.6040 -0.4000 C.ar 1 UNK 0.0981 6 C2 0.1010 3.8750 -0.0670 C.ar 1 UNK 0.1193 7 N2 1.4290 4.0640 -0.3560 N.ar 1 UNK -0.2223 8 C3 1.8290 2.9170 -0.8600 C.ar 1 UNK 0.1786 9 C4 0.9070 0.6510 -1.4010 C.3 1 UNK 0.1233 10 H 2.3570 -0.5260 -0.0890 H 1 UNK 0.0546 @BOND 1 1 2 1 2 2 3 1 3 3 9 1 4 3 10 1 5 4 9 1 6 4 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00653_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9200 -0.6710 0.0490 O.2 1 UNK -0.3739 2 N 0.3920 -0.9760 0.4260 N.2 1 UNK -0.0938 3 C 1.2920 -0.3460 -0.2950 C.2 1 UNK 0.0754 4 N1 0.8130 2.0230 -0.8990 N.ar 1 UNK -0.3025 5 C1 -0.3030 2.6040 -0.4000 C.ar 1 UNK 0.0983 6 C2 0.1010 3.8750 -0.0670 C.ar 1 UNK 0.1193 7 N2 1.4290 4.0640 -0.3560 N.ar 1 UNK -0.2223 8 C3 1.8290 2.9170 -0.8600 C.ar 1 UNK 0.1789 9 C4 0.9070 0.6510 -1.4010 C.3 1 UNK 0.1480 10 C5 -1.8020 -1.4010 0.8870 C.3 1 UNK 0.2884 11 H 2.3570 -0.5260 -0.0890 H 1 UNK 0.0842 @BOND 1 1 2 1 2 1 10 1 3 2 3 2 4 3 9 1 5 3 11 1 6 4 9 1 7 4 8 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar @MOLECULE FDBF00653_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8130 -0.4690 -1.0660 C.3 1 UNK 0.0654 2 C1 1.1960 -1.4410 -2.2070 C.3 1 UNK 0.0199 3 N -0.0590 -1.1530 -0.0770 N.ar 1 UNK -0.3137 4 C2 -1.3570 -0.8840 0.1340 C.ar 1 UNK 0.0977 5 C3 -1.7080 -1.7670 1.1270 C.ar 1 UNK 0.1193 6 N1 -0.6400 -2.5450 1.5000 N.ar 1 UNK -0.2223 7 C4 0.3510 -2.1390 0.7380 C.ar 1 UNK 0.1783 8 H 1.6360 0.0710 -0.5740 H 1 UNK 0.0555 @BOND 1 1 2 1 2 1 8 1 3 1 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00653_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8130 -0.4690 -1.0660 C.3 1 UNK 0.1071 2 C1 1.1960 -1.4410 -2.2070 C.3 1 UNK 0.0265 3 N -0.0590 -1.1530 -0.0770 N.ar 1 UNK -0.3159 4 C2 -1.3570 -0.8840 0.1340 C.ar 1 UNK 0.0349 5 C3 -1.7080 -1.7670 1.1270 C.ar 1 UNK 0.1092 6 N1 -0.6400 -2.5450 1.5000 N.ar 1 UNK -0.2230 7 C4 0.3510 -2.1390 0.7380 C.ar 1 UNK 0.1781 8 H -1.9740 -0.1320 -0.3790 H 1 UNK 0.0832 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 7 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00653_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK -0.0018 2 C1 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.1031 3 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3082 4 C2 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0980 5 C3 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.1193 6 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2223 7 C4 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.1786 8 H -1.6670 0.0130 -0.6260 H 1 UNK 0.0332 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00653_H_7 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3084 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0878 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.0556 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2324 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.1779 6 C3 0.2280 3.8240 0.2250 C.3 1 UNK 0.0265 7 C4 0.0820 4.8930 1.3230 C.3 1 UNK 0.1077 8 H -2.7840 8.1060 -0.2150 H 1 UNK 0.0852 @BOND 1 1 5 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 6 7 1 @MOLECULE FDBF00654_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0590 -1.1530 -0.0770 N.ar 1 UNK -0.3298 2 C -1.3570 -0.8840 0.1340 C.ar 1 UNK 0.1538 3 C1 -1.7080 -1.7670 1.1270 C.ar 1 UNK 0.1241 4 N1 -0.6400 -2.5450 1.5000 N.ar 1 UNK -0.2223 5 C2 0.3510 -2.1390 0.7380 C.ar 1 UNK 0.1752 6 O -3.1650 0.5860 0.2700 O.3 1 UNK -0.4444 7 C3 -2.1580 0.0920 -0.5310 C.2 1 UNK 0.3587 8 O1 -1.9980 0.4830 -1.7120 O.2 1 UNK -0.2432 9 C4 -4.0400 1.5740 -0.2850 C.3 1 UNK 0.2089 10 C5 -5.0610 1.9720 0.7590 C.3 1 UNK 0.0513 11 H 0.5870 -0.6470 -0.8090 H 1 UNK 0.1677 @BOND 1 1 11 1 2 1 2 ar 3 1 5 ar 4 2 7 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 6 7 1 9 6 9 1 10 7 8 2 11 9 10 1 @MOLECULE FDBF00655_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9280 0.2630 -0.3990 C.ar 1 UNK -0.0018 2 C1 1.7060 1.5300 0.1410 C.ar 1 UNK -0.0025 3 C2 2.7480 2.2150 0.7650 C.ar 1 UNK -0.0003 4 C3 4.0130 1.6340 0.8490 C.ar 1 UNK -0.0000 5 C4 4.2360 0.3670 0.3100 C.ar 1 UNK -0.0003 6 C5 3.1930 -0.3190 -0.3150 C.ar 1 UNK -0.0025 7 C6 0.8130 -0.4690 -1.0660 C.3 1 UNK 0.1089 8 C7 1.1960 -1.4410 -2.2070 C.3 1 UNK 0.0294 9 N -0.0590 -1.1530 -0.0770 N.ar 1 UNK -0.3140 10 C8 -1.3570 -0.8840 0.1340 C.ar 1 UNK 0.0352 11 C9 -1.7080 -1.7670 1.1270 C.ar 1 UNK 0.1092 12 N1 -0.6400 -2.5450 1.5000 N.ar 1 UNK -0.2230 13 C10 0.3510 -2.1390 0.7380 C.ar 1 UNK 0.1783 14 H -1.9740 -0.1320 -0.3790 H 1 UNK 0.0832 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 9 10 ar 11 9 13 ar 12 10 14 1 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00658_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4260 -1.7160 1.2150 S.2 1 UNK -0.0808 2 C -0.4620 -2.1310 -0.1890 C.ar 1 UNK 0.0778 3 C1 0.0690 -1.5590 -1.3240 C.ar 1 UNK 0.0211 4 C2 1.2190 -0.7690 -1.0370 C.ar 1 UNK -0.0001 5 C3 1.5240 -0.7680 0.3060 C.ar 1 UNK -0.0142 6 N -1.5790 -2.9540 -0.1240 N.pl3 1 UNK -0.2991 7 C4 -1.6890 -3.9880 0.9070 C.3 1 UNK 0.1127 8 C5 -2.6800 -2.8300 -1.0540 C.3 1 UNK 0.1127 9 H 2.3470 -0.2560 0.8260 H 1 UNK 0.0700 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar 7 5 9 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF00658_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4260 -1.7160 1.2150 S.2 1 UNK -0.0719 2 C -0.4620 -2.1310 -0.1890 C.ar 1 UNK 0.0781 3 C1 0.0690 -1.5590 -1.3240 C.ar 1 UNK 0.0218 4 C2 1.2190 -0.7690 -1.0370 C.ar 1 UNK 0.0088 5 C3 1.5240 -0.7680 0.3060 C.ar 1 UNK 0.0367 6 N -1.5790 -2.9540 -0.1240 N.pl3 1 UNK -0.3049 7 C4 -1.6890 -3.9880 0.9070 C.3 1 UNK 0.1123 8 C5 -2.6800 -2.8300 -1.0540 C.3 1 UNK 0.0653 9 H -3.4180 -2.0980 -0.6950 H 1 UNK 0.0538 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar 7 6 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF00660_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4260 -1.7160 1.2150 S.2 1 UNK -0.0949 2 C -0.4620 -2.1310 -0.1890 C.ar 1 UNK -0.0154 3 C1 0.0690 -1.5590 -1.3240 C.ar 1 UNK -0.0014 4 C2 1.2190 -0.7690 -1.0370 C.ar 1 UNK 0.0068 5 C3 1.5240 -0.7680 0.3060 C.ar 1 UNK 0.0348 6 H -1.3470 -2.7830 -0.1370 H 1 UNK 0.0700 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00660_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.6600 -3.3370 -0.8890 S.2 1 UNK -0.0866 2 C -2.7130 -1.6900 -1.3550 C.ar 1 UNK 0.0271 3 C1 -2.8250 -0.8790 -0.2670 C.ar 1 UNK -0.0381 4 C2 -2.8700 -1.5670 0.9610 C.ar 1 UNK -0.0008 5 C3 -2.7880 -2.9290 0.7690 C.ar 1 UNK 0.0348 6 H -2.8740 0.2170 -0.3400 H 1 UNK 0.0635 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 6 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00661_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4770 2.2390 -1.5300 O.2 1 UNK -0.2651 2 C -4.4070 1.8720 -0.8180 C.ar 1 UNK 0.2817 3 N -5.3670 2.7450 -0.3360 N.ar 1 UNK -0.1929 4 C1 -6.3230 2.2810 0.4150 C.ar 1 UNK 0.1428 5 N1 -6.4890 0.9690 0.7910 N.ar 1 UNK -0.2305 6 C2 -5.5670 0.0160 0.3520 C.ar 1 UNK 0.0872 7 C3 -4.5020 0.4290 -0.4610 C.ar 1 UNK 0.0749 8 C4 -3.5590 -0.4930 -0.9220 C.ar 1 UNK -0.0020 9 C5 -3.6810 -1.8370 -0.5670 C.ar 1 UNK -0.0448 10 C6 -4.7390 -2.2550 0.2420 C.ar 1 UNK -0.0068 11 C7 -5.6800 -1.3320 0.7010 C.ar 1 UNK 0.0187 12 C8 -7.3520 3.2620 0.9230 C.3 1 UNK 0.0738 13 H -2.9430 -2.5690 -0.9260 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 12 1 7 5 6 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 13 1 13 9 10 ar 14 10 11 ar @MOLECULE FDBF00661_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5560 0.1110 1.1470 C.3 1 UNK 0.0398 2 F 5.5170 -0.3500 -1.1680 F 1 UNK -0.2040 3 C1 4.6620 -1.2340 -0.6350 C.ar 1 UNK 0.1462 4 C2 3.3700 -0.8580 -0.2480 C.ar 1 UNK 0.1029 5 C3 2.8990 0.5290 -0.4450 C.ar 1 UNK 0.2839 6 O 3.6530 1.3280 -0.9960 O.2 1 UNK -0.2650 7 N 1.5770 0.7870 -0.0230 N.ar 1 UNK -0.1932 8 C4 0.8080 -0.2150 0.5740 C.ar 1 UNK 0.1381 9 N1 1.2060 -1.4410 0.7270 N.ar 1 UNK -0.2307 10 C5 2.4940 -1.7900 0.3070 C.ar 1 UNK 0.0895 11 C6 2.9250 -3.1110 0.4730 C.ar 1 UNK 0.0194 12 C7 4.2120 -3.4910 0.0890 C.ar 1 UNK 0.0039 13 C8 5.0800 -2.5530 -0.4640 C.ar 1 UNK 0.0299 14 H -1.2830 -0.5190 0.6130 H 1 UNK 0.0394 @BOND 1 1 8 1 2 1 14 1 3 2 3 1 4 3 13 ar 5 3 4 ar 6 4 5 ar 7 4 10 ar 8 5 6 2 9 5 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00661_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.5170 -0.3500 -1.1680 F 1 UNK -0.2040 2 C 4.6620 -1.2340 -0.6350 C.ar 1 UNK 0.1462 3 C1 3.3700 -0.8580 -0.2480 C.ar 1 UNK 0.1029 4 C2 2.8990 0.5290 -0.4450 C.ar 1 UNK 0.2836 5 O 3.6530 1.3280 -0.9960 O.2 1 UNK -0.2650 6 N 1.5770 0.7870 -0.0230 N.ar 1 UNK -0.1970 7 C3 0.8080 -0.2150 0.5740 C.ar 1 UNK 0.1206 8 N1 1.2060 -1.4410 0.7270 N.ar 1 UNK -0.2344 9 C4 2.4940 -1.7900 0.3070 C.ar 1 UNK 0.0891 10 C5 2.9250 -3.1110 0.4730 C.ar 1 UNK 0.0194 11 C6 4.2120 -3.4910 0.0890 C.ar 1 UNK 0.0039 12 C7 5.0800 -2.5530 -0.4640 C.ar 1 UNK 0.0299 13 H -0.1820 0.0220 0.9900 H 1 UNK 0.1048 @BOND 1 1 2 1 2 2 12 ar 3 2 3 ar 4 3 4 ar 5 3 9 ar 6 4 5 2 7 4 6 ar 8 6 7 ar 9 7 8 ar 10 7 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00661_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2655 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2771 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1932 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1424 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2351 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0610 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0450 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0519 9 C5 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0063 10 C6 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0738 11 H -3.5690 -3.1110 -0.2690 H 1 UNK 0.0363 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 9 1 11 9 11 1 @MOLECULE FDBF00661_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2655 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2774 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1935 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1377 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2354 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0613 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0496 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 9 C5 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 10 C6 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0398 11 H -2.7480 3.6320 0.5420 H 1 UNK 0.0394 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 9 1 11 10 11 1 @MOLECULE FDBF00661_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK -0.0184 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2651 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2816 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1930 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1416 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2348 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0655 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0772 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 10 C6 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0613 11 H -2.6550 4.9360 0.7230 H 1 UNK 0.0317 @BOND 1 1 11 1 2 1 10 1 3 2 3 2 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 9 1 @MOLECULE FDBF00661_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0084 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2658 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2736 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1935 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1419 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2354 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0575 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0267 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0516 10 C6 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0658 11 H -4.0820 -1.9430 -0.4860 H 1 UNK 0.0690 @BOND 1 1 10 1 2 2 3 2 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 11 8 11 1 @MOLECULE FDBF00661_H_8 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0080 2 C1 -2.5190 5.3270 0.8430 C.3 1 UNK 0.0005 3 C2 -3.5080 6.4090 0.4380 C.3 1 UNK 0.0000 4 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2658 5 C3 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2736 6 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1935 7 C4 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1419 8 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2354 9 C5 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0575 10 C6 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0267 11 C7 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0516 12 C8 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0658 13 H -4.0820 -1.9430 -0.4860 H 1 UNK 0.0690 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 4 5 2 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 12 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 11 1 13 10 13 1 @MOLECULE FDBF00662_H_1 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6910 -0.5280 -0.0390 O.3 1 UNK -0.2235 2 C 3.5780 0.2490 0.3830 C.3 1 UNK 0.1486 3 C1 2.2350 -0.2640 -0.2180 C.3 1 UNK 0.0130 4 C2 1.3650 1.0100 -0.0820 C.3 1 UNK -0.0006 5 C3 -0.0460 0.8460 -0.6750 C.3 1 UNK 0.0041 6 C4 -0.7680 -0.3280 0.0690 C.3 1 UNK 0.0220 7 C5 -2.2720 -0.4770 -0.3450 C.3 1 UNK 0.0225 8 C6 -2.9890 0.8640 -0.4610 C.2 1 UNK -0.0414 9 C7 -2.2370 1.9720 -1.1470 C.3 1 UNK 0.0221 10 C8 -0.8470 2.1470 -0.5580 C.3 1 UNK 0.0047 11 C9 -4.2430 1.0830 -0.0300 C.2 1 UNK 0.0290 12 C10 -5.0660 -0.0210 0.5130 C.2 1 UNK 0.1725 13 O1 -6.1970 0.2050 0.9360 O.2 1 UNK -0.2914 14 C11 -4.5050 -1.4170 0.4410 C.3 1 UNK 0.0695 15 C12 -3.0040 -1.3870 0.6720 C.3 1 UNK 0.0125 16 C13 0.1130 -1.5870 -0.0330 C.2 1 UNK -0.0445 17 C14 1.5230 -1.4150 0.5240 C.3 1 UNK 0.0205 18 C15 -0.2320 -2.7500 -0.6090 C.2 1 UNK -0.0091 19 C16 2.2720 2.1170 -0.6110 C.3 1 UNK 0.0024 20 C17 3.6960 1.6810 -0.2020 C.3 1 UNK 0.0326 21 H 2.3970 -0.5720 -1.2610 H 1 UNK 0.0346 @BOND 1 1 2 1 2 2 3 1 3 2 20 1 4 3 21 1 5 3 4 1 6 3 17 1 7 4 5 1 8 4 19 1 9 5 10 1 10 5 6 1 11 6 7 1 12 6 16 1 13 7 8 1 14 7 15 1 15 8 9 1 16 8 11 2 17 9 10 1 18 11 12 1 19 12 14 1 20 12 13 2 21 14 15 1 22 16 18 2 23 16 17 1 24 19 20 1 @MOLECULE FDBF00662_H_2 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6910 -0.5280 -0.0390 O.3 1 UNK -0.2299 2 C 3.5780 0.2490 0.3830 C.3 1 UNK 0.1088 3 C1 2.2350 -0.2640 -0.2180 C.3 1 UNK 0.0284 4 C2 1.3650 1.0100 -0.0820 C.3 1 UNK 0.0028 5 C3 -0.0460 0.8460 -0.6750 C.3 1 UNK 0.0044 6 C4 -0.7680 -0.3280 0.0690 C.3 1 UNK 0.0220 7 C5 -2.2720 -0.4770 -0.3450 C.3 1 UNK 0.0225 8 C6 -2.9890 0.8640 -0.4610 C.2 1 UNK -0.0414 9 C7 -2.2370 1.9720 -1.1470 C.3 1 UNK 0.0221 10 C8 -0.8470 2.1470 -0.5580 C.3 1 UNK 0.0047 11 C9 -4.2430 1.0830 -0.0300 C.2 1 UNK 0.0290 12 C10 -5.0660 -0.0210 0.5130 C.2 1 UNK 0.1725 13 O1 -6.1970 0.2050 0.9360 O.2 1 UNK -0.2914 14 C11 -4.5050 -1.4170 0.4410 C.3 1 UNK 0.0695 15 C12 -3.0040 -1.3870 0.6720 C.3 1 UNK 0.0125 16 C13 0.1130 -1.5870 -0.0330 C.2 1 UNK -0.0442 17 C14 1.5230 -1.4150 0.5240 C.3 1 UNK 0.0241 18 C15 -0.2320 -2.7500 -0.6090 C.2 1 UNK -0.0091 19 C16 2.2720 2.1170 -0.6110 C.3 1 UNK 0.0023 20 C17 3.6960 1.6810 -0.2020 C.3 1 UNK 0.0264 21 H 3.5840 0.2910 1.4820 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 3 1 3 2 20 1 4 2 21 1 5 3 4 1 6 3 17 1 7 4 5 1 8 4 19 1 9 5 10 1 10 5 6 1 11 6 7 1 12 6 16 1 13 7 8 1 14 7 15 1 15 8 9 1 16 8 11 2 17 9 10 1 18 11 12 1 19 12 14 1 20 12 13 2 21 14 15 1 22 16 18 2 23 16 17 1 24 19 20 1 @MOLECULE FDBF00663_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4850 1.4810 0.0920 C.3 1 UNK 0.0459 2 N -2.5970 0.0440 -0.1880 N.3 1 UNK -0.2766 3 C1 -1.4710 -0.7190 0.3830 C.3 1 UNK 0.0718 4 C2 -1.6130 -2.2270 0.1330 C.3 1 UNK 0.0174 5 C3 -2.9480 -2.7570 0.6370 C.3 1 UNK 0.0029 6 C4 -4.0880 -1.9340 0.0560 C.3 1 UNK 0.0174 7 C5 -3.8860 -0.4450 0.3340 C.3 1 UNK 0.0718 8 H -3.2910 2.0330 -0.4130 H 1 UNK 0.0495 @BOND 1 1 8 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF00663_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.2150 0.6990 -0.8380 N.3 1 UNK -0.2718 2 C -2.8400 1.1320 -1.1310 C.3 1 UNK 0.0679 3 C1 -1.8410 0.5240 -0.1320 C.3 1 UNK -0.0063 4 C2 -2.2350 0.8740 1.3060 C.3 1 UNK -0.0014 5 C3 -3.6890 0.4950 1.5690 C.3 1 UNK 0.0171 6 C4 -4.6200 1.0970 0.5170 C.3 1 UNK 0.0721 7 C5 -5.1440 1.2400 -1.8290 C.3 1 UNK 0.0896 8 H -0.8170 0.8650 -0.3480 H 1 UNK 0.0329 @BOND 1 1 7 1 2 1 2 1 3 1 6 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF00663_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1580 -0.9260 0.2210 N.3 1 UNK -0.2715 2 C 2.6720 -0.2510 -0.9870 C.3 1 UNK 0.0718 3 C1 1.2870 -0.7730 -1.3790 C.3 1 UNK 0.0132 4 C2 0.2340 -0.5660 -0.2570 C.3 1 UNK -0.0197 5 C3 0.8300 -1.2030 1.0280 C.3 1 UNK 0.0132 6 C4 2.2470 -0.7110 1.3510 C.3 1 UNK 0.0718 7 C5 4.5080 -0.4730 0.5560 C.3 1 UNK 0.0896 8 H -0.0880 0.4820 -0.1710 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF00663_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK 0.0459 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2766 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0718 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0174 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0029 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0174 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0718 8 H -3.8670 0.2500 -0.4880 H 1 UNK 0.0495 @BOND 1 1 8 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF00663_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.7970 -0.6400 -0.8960 N.3 1 UNK -0.2765 2 C 2.9260 -0.2190 0.2260 C.3 1 UNK 0.0353 3 C1 3.4850 1.0570 0.8880 C.3 1 UNK 0.0117 4 C2 4.9270 0.8760 1.3460 C.3 1 UNK 0.0025 5 C3 5.7850 0.3790 0.1930 C.3 1 UNK 0.0174 6 C4 5.1790 -0.8710 -0.4410 C.3 1 UNK 0.0718 7 C5 3.3030 -1.8450 -1.5680 C.3 1 UNK 0.0893 8 H 1.8930 -0.0160 -0.0910 H 1 UNK 0.0484 @BOND 1 1 7 1 2 1 6 1 3 1 2 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF00663_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.7080 -0.8570 0.0920 N.4 1 UNK 0.3855 2 C 6.8530 0.1530 -0.1300 C.3 1 UNK -0.0775 3 C1 8.2050 -0.5010 0.1050 C.3 1 UNK -0.0229 4 C2 8.4600 -1.6290 -0.8920 C.3 1 UNK -0.0043 5 C3 7.1760 -2.3250 -1.3390 C.3 1 UNK -0.0229 6 C4 6.1230 -2.3050 -0.2440 C.3 1 UNK -0.0775 7 C5 5.2550 -0.8060 1.5530 C.3 1 UNK -0.1007 8 H 4.8550 -0.5620 -0.5360 H 1 UNK -0.0798 @BOND 1 1 8 1 2 1 6 1 3 1 2 1 4 1 7 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF00668_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2350 -0.0900 0.2860 C.ar 1 UNK 0.0654 2 C1 3.0660 -1.0620 -0.2530 C.ar 1 UNK -0.0068 3 C2 4.3980 -0.7500 -0.5250 C.ar 1 UNK -0.0030 4 C3 4.8850 0.5290 -0.2560 C.ar 1 UNK -0.0006 5 C4 4.0390 1.4970 0.2860 C.ar 1 UNK -0.0030 6 C5 2.7070 1.1860 0.5580 C.ar 1 UNK -0.0068 7 C6 1.8250 2.2440 1.1380 C.3 1 UNK 0.0324 8 C7 2.5750 -2.4410 -0.5510 C.3 1 UNK 0.0324 9 N -2.5970 0.0440 -0.1880 N.3 1 UNK -0.2913 10 C8 -1.4710 -0.7190 0.3830 C.3 1 UNK 0.1336 11 C9 -1.6130 -2.2270 0.1330 C.3 1 UNK 0.0252 12 C10 -2.9480 -2.7570 0.6370 C.3 1 UNK 0.0033 13 C11 -4.0880 -1.9340 0.0560 C.3 1 UNK 0.0171 14 C12 -3.8860 -0.4450 0.3340 C.3 1 UNK 0.0689 15 O -0.2190 0.1350 -1.4440 O.2 1 UNK -0.2715 16 C13 -0.2060 -0.2750 -0.2880 C.2 1 UNK 0.2598 17 N1 0.8840 -0.4060 0.5630 N.am 1 UNK -0.1787 18 H -2.5130 1.1210 0.0220 H 1 UNK 0.1236 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 10 9 18 1 11 9 14 1 12 9 10 1 13 10 16 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 15 16 2 19 16 17 am @MOLECULE FDBF00668_H_2 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2350 -0.0900 0.2860 C.ar 1 UNK 0.0654 2 C1 3.0660 -1.0620 -0.2530 C.ar 1 UNK -0.0068 3 C2 4.3980 -0.7500 -0.5250 C.ar 1 UNK -0.0030 4 C3 4.8850 0.5290 -0.2560 C.ar 1 UNK -0.0006 5 C4 4.0390 1.4970 0.2860 C.ar 1 UNK -0.0030 6 C5 2.7070 1.1860 0.5580 C.ar 1 UNK -0.0068 7 C6 1.8250 2.2440 1.1380 C.3 1 UNK 0.0324 8 C7 2.5750 -2.4410 -0.5510 C.3 1 UNK 0.0324 9 C8 -2.4850 1.4810 0.0920 C.3 1 UNK 0.0463 10 N -2.5970 0.0440 -0.1880 N.3 1 UNK -0.2705 11 C9 -1.4710 -0.7190 0.3830 C.3 1 UNK 0.1366 12 C10 -1.6130 -2.2270 0.1330 C.3 1 UNK 0.0254 13 C11 -2.9480 -2.7570 0.6370 C.3 1 UNK 0.0033 14 C12 -4.0880 -1.9340 0.0560 C.3 1 UNK 0.0174 15 C13 -3.8860 -0.4450 0.3340 C.3 1 UNK 0.0722 16 O -0.2190 0.1350 -1.4440 O.2 1 UNK -0.2715 17 C14 -0.2060 -0.2750 -0.2880 C.2 1 UNK 0.2600 18 N1 0.8840 -0.4060 0.5630 N.am 1 UNK -0.1787 19 H -3.2910 2.0330 -0.4130 H 1 UNK 0.0495 @BOND 1 1 2 ar 2 1 6 ar 3 1 18 1 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 10 9 19 1 11 9 10 1 12 10 15 1 13 10 11 1 14 11 17 1 15 11 12 1 16 12 13 1 17 13 14 1 18 14 15 1 19 16 17 2 20 17 18 am @MOLECULE FDBF00669_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6040 2.2470 -0.6090 C.3 1 UNK 0.0173 2 C1 -3.4970 3.7420 -0.3520 C.3 1 UNK 0.0015 3 C2 -2.4850 1.4810 0.0920 C.3 1 UNK 0.0725 4 N -2.5970 0.0440 -0.1880 N.3 1 UNK -0.2665 5 C3 -1.4710 -0.7190 0.3830 C.3 1 UNK 0.1362 6 C4 -1.6130 -2.2270 0.1330 C.3 1 UNK 0.0254 7 C5 -2.9480 -2.7570 0.6370 C.3 1 UNK 0.0033 8 C6 -4.0880 -1.9340 0.0560 C.3 1 UNK 0.0174 9 C7 -3.8860 -0.4450 0.3340 C.3 1 UNK 0.0725 10 O -0.2190 0.1350 -1.4440 O.2 1 UNK -0.2721 11 C8 -0.2060 -0.2750 -0.2880 C.2 1 UNK 0.2524 12 N1 0.8840 -0.4060 0.5630 N.am 1 UNK -0.2327 13 H 1.9340 -0.1600 0.3470 H 1 UNK 0.1728 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 9 1 5 4 5 1 6 5 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 10 11 2 12 11 12 am 13 12 13 1 @MOLECULE FDBF00670_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5970 0.0440 -0.1880 N.3 1 UNK -0.2975 2 C -1.4710 -0.7190 0.3830 C.3 1 UNK 0.0686 3 C1 -1.6130 -2.2270 0.1330 C.3 1 UNK 0.0171 4 C2 -2.9480 -2.7570 0.6370 C.3 1 UNK 0.0028 5 C3 -4.0880 -1.9340 0.0560 C.3 1 UNK 0.0171 6 C4 -3.8860 -0.4450 0.3340 C.3 1 UNK 0.0686 7 H -2.5130 1.1210 0.0220 H 1 UNK 0.1232 @BOND 1 1 7 1 2 1 6 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00670_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.3650 -1.2130 0.5250 N.3 1 UNK -0.2237 2 C -3.0600 -0.7530 0.0350 C.3 1 UNK 0.0509 3 C1 -3.2080 0.5440 -0.7720 C.3 1 UNK 0.0131 4 C2 -4.2020 0.3720 -1.9180 C.3 1 UNK 0.0026 5 C3 -5.5230 -0.1880 -1.4020 C.3 1 UNK 0.0188 6 C4 -5.3020 -1.4510 -0.5730 C.3 1 UNK 0.0883 7 H -2.3870 -0.5990 0.8910 H 1 UNK 0.0499 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00670_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2184 2 C -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0844 3 C1 -0.2600 0.9530 -0.5460 C.3 1 UNK -0.0049 4 C2 0.7290 1.1590 0.6080 C.3 1 UNK -0.0013 5 C3 0.1800 0.5060 1.8780 C.3 1 UNK 0.0185 6 C4 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0887 7 H 0.1570 1.3300 -1.4910 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00670_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.6670 -3.1820 -0.3810 N.3 1 UNK -0.2181 2 C 2.2560 -2.9710 -0.7020 C.3 1 UNK 0.0884 3 C1 1.9250 -1.4790 -0.8950 C.3 1 UNK 0.0146 4 C2 2.3480 -0.6680 0.3570 C.3 1 UNK -0.0196 5 C3 3.8090 -0.9860 0.7280 C.3 1 UNK 0.0146 6 C4 4.0390 -2.4900 0.8510 C.3 1 UNK 0.0884 7 H 2.2070 0.4180 0.2510 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 7 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00675_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2250 -0.1380 0.2330 N.ar 1 UNK -0.3024 2 C 3.7600 -1.4560 0.6020 C.3 1 UNK 0.1084 3 C1 4.7200 -2.5540 0.1390 C.3 1 UNK 0.0250 4 C2 6.1740 -2.1670 0.4260 C.3 1 UNK 0.0100 5 C3 6.5530 -0.8710 -0.2970 C.3 1 UNK 0.0659 6 C4 5.5030 0.1680 -0.1430 C.ar 1 UNK 0.1429 7 N1 5.5830 1.4650 -0.3610 N.ar 1 UNK -0.1337 8 N2 4.3340 2.0080 -0.1170 N.ar 1 UNK -0.1340 9 C5 3.5340 1.0280 0.2400 C.ar 1 UNK 0.1386 10 C6 2.1000 1.1350 0.6140 C.3 1 UNK 0.0398 11 H 1.4480 1.0240 -0.2650 H 1 UNK 0.0394 @BOND 1 1 6 ar 2 1 9 ar 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 1 12 10 11 1 @MOLECULE FDBF00677_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2250 -0.1380 0.2330 N.ar 1 UNK -0.3022 2 C 3.7600 -1.4560 0.6020 C.3 1 UNK 0.1084 3 C1 4.7200 -2.5540 0.1390 C.3 1 UNK 0.0250 4 C2 6.1740 -2.1670 0.4260 C.3 1 UNK 0.0100 5 C3 6.5530 -0.8710 -0.2970 C.3 1 UNK 0.0659 6 C4 5.5030 0.1680 -0.1430 C.ar 1 UNK 0.1429 7 N1 5.5830 1.4650 -0.3610 N.ar 1 UNK -0.1337 8 N2 4.3340 2.0080 -0.1170 N.ar 1 UNK -0.1337 9 C5 3.5340 1.0280 0.2400 C.ar 1 UNK 0.1426 10 C6 2.1000 1.1350 0.6140 C.3 1 UNK 0.0614 11 C7 1.1930 0.9810 -0.6080 C.3 1 UNK -0.0184 12 H 0.1330 1.0780 -0.3280 H 1 UNK 0.0317 @BOND 1 1 6 ar 2 1 9 ar 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF00678_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2160 1.1100 -0.2360 N.3 1 UNK -0.2946 2 C -0.5990 0.0520 0.7060 C.3 1 UNK 0.0903 3 C1 -2.0560 0.2090 1.1470 C.3 1 UNK 0.1079 4 N1 -2.9420 0.2850 -0.0190 N.pl3 1 UNK -0.3049 5 C2 -2.5430 1.2430 -1.0580 C.3 1 UNK 0.1079 6 C3 -1.0710 1.0510 -1.4280 C.3 1 UNK 0.0903 7 C4 -4.3040 -0.0010 0.1240 C.ar 1 UNK 0.0439 8 C5 -4.9240 -1.0470 -0.5910 C.ar 1 UNK -0.0085 9 C6 -6.2840 -1.3170 -0.4360 C.ar 1 UNK -0.0030 10 C7 -7.0520 -0.5480 0.4380 C.ar 1 UNK -0.0002 11 C8 -6.4620 0.4910 1.1570 C.ar 1 UNK 0.0012 12 C9 -5.1020 0.7610 1.0010 C.ar 1 UNK 0.0142 13 C10 -4.1250 -1.8870 -1.5340 C.3 1 UNK 0.0323 14 H 0.8440 1.0130 -0.5160 H 1 UNK 0.1233 @BOND 1 1 6 1 2 1 14 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 7 1 8 5 6 1 9 7 8 ar 10 7 12 ar 11 8 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF00678_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2160 1.1100 -0.2360 N.3 1 UNK -0.2738 2 C -0.5990 0.0520 0.7060 C.3 1 UNK 0.0936 3 C1 -2.0560 0.2090 1.1470 C.3 1 UNK 0.1081 4 N1 -2.9420 0.2850 -0.0190 N.pl3 1 UNK -0.3049 5 C2 -2.5430 1.2430 -1.0580 C.3 1 UNK 0.1081 6 C3 -1.0710 1.0510 -1.4280 C.3 1 UNK 0.0936 7 C4 1.1930 0.9810 -0.6080 C.3 1 UNK 0.0460 8 C5 -4.3040 -0.0010 0.1240 C.ar 1 UNK 0.0439 9 C6 -4.9240 -1.0470 -0.5910 C.ar 1 UNK -0.0085 10 C7 -6.2840 -1.3170 -0.4360 C.ar 1 UNK -0.0030 11 C8 -7.0520 -0.5480 0.4380 C.ar 1 UNK -0.0002 12 C9 -6.4620 0.4910 1.1570 C.ar 1 UNK 0.0012 13 C10 -5.1020 0.7610 1.0010 C.ar 1 UNK 0.0142 14 C11 -4.1250 -1.8870 -1.5340 C.3 1 UNK 0.0323 15 H 1.8450 1.0920 0.2700 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 7 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 7 15 1 10 8 9 ar 11 8 13 ar 12 9 14 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF00678_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2160 1.1100 -0.2360 N.3 1 UNK -0.2701 2 C -0.5990 0.0520 0.7060 C.3 1 UNK 0.0938 3 C1 -2.0560 0.2090 1.1470 C.3 1 UNK 0.1081 4 N1 -2.9420 0.2850 -0.0190 N.pl3 1 UNK -0.3049 5 C2 -2.5430 1.2430 -1.0580 C.3 1 UNK 0.1081 6 C3 -1.0710 1.0510 -1.4280 C.3 1 UNK 0.0938 7 C4 2.1000 1.1350 0.6140 C.3 1 UNK -0.0090 8 C5 1.1930 0.9810 -0.6080 C.3 1 UNK 0.0676 9 C6 -4.3040 -0.0010 0.1240 C.ar 1 UNK 0.0439 10 C7 -4.9240 -1.0470 -0.5910 C.ar 1 UNK -0.0085 11 C8 -6.2840 -1.3170 -0.4360 C.ar 1 UNK -0.0030 12 C9 -7.0520 -0.5480 0.4380 C.ar 1 UNK -0.0002 13 C10 -6.4620 0.4910 1.1570 C.ar 1 UNK 0.0012 14 C11 -5.1020 0.7610 1.0010 C.ar 1 UNK 0.0142 15 C12 -4.1250 -1.8870 -1.5340 C.3 1 UNK 0.0323 16 H 3.1620 1.0560 0.3370 H 1 UNK 0.0327 @BOND 1 1 6 1 2 1 8 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 7 8 1 10 7 16 1 11 9 10 ar 12 9 14 ar 13 10 15 1 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF00680_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2250 -0.1380 0.2330 N.ar 1 UNK -0.3052 2 C 3.7600 -1.4560 0.6020 C.3 1 UNK 0.1081 3 C1 4.7200 -2.5540 0.1390 C.3 1 UNK 0.0250 4 C2 6.1740 -2.1670 0.4260 C.3 1 UNK 0.0100 5 C3 6.5530 -0.8710 -0.2970 C.3 1 UNK 0.0659 6 C4 5.5030 0.1680 -0.1430 C.ar 1 UNK 0.1427 7 N1 5.5830 1.4650 -0.3610 N.ar 1 UNK -0.1340 8 N2 4.3340 2.0080 -0.1170 N.ar 1 UNK -0.1378 9 C5 3.5340 1.0280 0.2400 C.ar 1 UNK 0.1205 10 H 2.4720 1.1070 0.5170 H 1 UNK 0.1048 @BOND 1 1 6 ar 2 1 9 ar 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 1 @MOLECULE FDBF00681_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2120 -0.9590 -1.3610 C.3 1 UNK 0.0641 2 O -2.5200 -1.8870 -2.8010 O.3 1 UNK -0.2276 3 C1 -2.7260 -0.9400 -1.7500 C.3 1 UNK 0.1333 4 O1 -4.3410 1.3490 -0.6490 O.3 1 UNK -0.2203 5 C2 -4.6040 0.0090 -0.2380 C.3 1 UNK 0.1844 6 H -2.0210 -1.1710 -0.9380 H 1 UNK 0.0662 @BOND 1 1 3 1 2 1 5 1 3 2 3 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF00681_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5750 -0.1210 0.0760 C.3 1 UNK 0.0438 2 O 5.0300 1.5830 1.0060 O.3 1 UNK -0.2207 3 C1 3.6690 1.2590 0.7490 C.3 1 UNK 0.1804 4 O1 4.4370 -1.4350 -1.7840 O.3 1 UNK -0.2207 5 C2 4.4660 -0.1520 -1.1750 C.3 1 UNK 0.1804 6 H 2.5240 -0.3620 -0.1400 H 1 UNK 0.0367 @BOND 1 1 5 1 2 1 6 1 3 1 3 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF00681_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0960 -0.4600 -0.2280 C.3 1 UNK -0.0211 2 C1 3.5750 -0.1210 0.0760 C.3 1 UNK 0.0618 3 O 5.0300 1.5830 1.0060 O.3 1 UNK -0.2203 4 C2 3.6690 1.2590 0.7490 C.3 1 UNK 0.1843 5 O1 4.4370 -1.4350 -1.7840 O.3 1 UNK -0.2203 6 C3 4.4660 -0.1520 -1.1750 C.3 1 UNK 0.1843 7 H 1.4230 -0.4500 0.6420 H 1 UNK 0.0314 @BOND 1 1 2 1 2 1 7 1 3 2 6 1 4 2 4 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF00681_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7770 -1.6930 -0.8680 O.3 1 UNK -0.2207 2 C -3.4270 -1.2950 -0.6560 C.3 1 UNK 0.1804 3 O1 -4.0350 1.5270 1.7480 O.3 1 UNK -0.2207 4 C1 -4.1280 0.1980 1.2470 C.3 1 UNK 0.1804 5 C2 -3.3870 0.1160 -0.0810 C.3 1 UNK 0.0438 6 H -2.3380 0.3950 0.0980 H 1 UNK 0.0367 @BOND 1 1 2 1 2 2 5 1 3 3 4 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF00681_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 27.0810 -10.4250 -0.9690 C.3 1 UNK 0.0424 2 C1 27.8100 -10.6780 0.3670 C.3 1 UNK 0.0010 3 C2 26.7230 -8.9290 -1.0830 C.3 1 UNK 0.1806 4 O 25.9460 -8.4950 0.0380 O.3 1 UNK -0.2207 5 C3 28.0350 -10.7770 -2.1290 C.3 1 UNK 0.1806 6 O1 28.4590 -12.1410 -2.0370 O.3 1 UNK -0.2207 7 H 26.1660 -11.0340 -1.0070 H 1 UNK 0.0369 @BOND 1 1 5 1 2 1 3 1 3 1 7 1 4 1 2 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF00681_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2310 -2.2310 -0.2990 C.3 1 UNK 0.0641 2 C1 3.5940 -1.7860 0.2790 C.3 1 UNK 0.1333 3 O 3.9650 -0.4930 -0.2080 O.3 1 UNK -0.2276 4 C2 1.9060 -3.6460 0.2250 C.3 1 UNK 0.1844 5 O1 2.4600 -4.6270 -0.6550 O.3 1 UNK -0.2203 6 H 4.3820 -2.5010 0.0010 H 1 UNK 0.0662 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 4 2 6 1 5 4 5 1 @MOLECULE FDBF00682_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4260 3.4200 -0.0480 C.3 1 UNK 0.0412 2 C1 6.9160 3.4200 1.4090 C.3 1 UNK 0.1506 3 O 7.1250 4.6970 2.0160 O.3 1 UNK -0.2234 4 C2 5.4210 3.0490 1.4670 C.3 1 UNK 0.0352 5 C3 6.6530 4.4430 -0.9030 C.3 1 UNK 0.1803 6 O1 7.0770 5.7690 -0.5760 O.3 1 UNK -0.2207 7 H 7.3090 2.4180 -0.4870 H 1 UNK 0.0366 @BOND 1 1 5 1 2 1 7 1 3 1 2 1 4 2 4 1 5 2 3 1 6 5 6 1 @MOLECULE FDBF00682_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2120 -0.9590 -1.3610 C.3 1 UNK 0.0680 2 C1 -1.7430 -1.2620 -0.6170 C.3 1 UNK 0.0067 3 O -2.5200 -1.8870 -2.8010 O.3 1 UNK -0.2234 4 C2 -2.7260 -0.9400 -1.7500 C.3 1 UNK 0.1504 5 O1 -4.3410 1.3490 -0.6490 O.3 1 UNK -0.2203 6 C3 -4.6040 0.0090 -0.2380 C.3 1 UNK 0.1847 7 H -0.6920 -1.2950 -0.9370 H 1 UNK 0.0338 @BOND 1 1 4 1 2 1 6 1 3 2 4 1 4 2 7 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF00682_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0960 -0.4600 -0.2280 C.3 1 UNK 0.0007 2 C1 1.1580 -0.4450 0.9850 C.3 1 UNK -0.0262 3 C2 3.5750 -0.1210 0.0760 C.3 1 UNK 0.0657 4 O 5.0300 1.5830 1.0060 O.3 1 UNK -0.2203 5 C3 3.6690 1.2590 0.7490 C.3 1 UNK 0.1846 6 O1 4.4370 -1.4350 -1.7840 O.3 1 UNK -0.2203 7 C4 4.4660 -0.1520 -1.1750 C.3 1 UNK 0.1846 8 H 0.1260 -0.7490 0.7540 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 2 1 3 2 8 1 4 3 7 1 5 3 5 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF00682_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0490 2.9380 -2.0060 O.3 1 UNK -0.2276 2 C -5.1990 2.2530 -1.0810 C.3 1 UNK 0.1332 3 C1 -4.6300 3.2990 -0.1130 C.3 1 UNK 0.0614 4 O1 -3.1840 3.9130 1.6930 O.3 1 UNK -0.2231 5 C2 -3.6330 2.7880 0.9350 C.3 1 UNK 0.1543 6 C3 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0356 7 H -5.8030 1.4810 -0.5810 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 5 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF00683_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P -3.1870 1.3720 -0.4070 P.3 1 UNK 0.1130 2 O -3.4590 1.5440 1.1770 O.3 1 UNK -0.3573 3 O1 -4.6390 1.6410 -1.0650 O.2 1 UNK -0.4604 4 O2 -2.0750 2.2130 -0.9590 O.3 1 UNK -0.3573 5 C -2.9690 -0.3830 -0.6080 C.3 1 UNK 0.0329 6 H -2.0250 -0.6110 -0.0900 H 1 UNK 0.0391 @BOND 1 1 3 2 2 1 4 1 3 1 5 1 4 1 2 1 5 5 6 1 @MOLECULE FDBF00683_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 0.6840 -2.9740 -0.1970 P.3 1 UNK 0.3672 2 O 1.8120 -2.0400 -0.8880 O.3 1 UNK -0.3220 3 O1 -0.6820 -2.4330 -0.8760 O.2 1 UNK -0.2557 4 O2 0.9160 -4.4500 -0.3470 O.3 1 UNK -0.1400 5 C 0.6010 -2.4050 1.4920 C.3 1 UNK 0.1307 6 H 2.8740 -2.2780 -0.7270 H 1 UNK 0.2198 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 1 5 1 5 2 6 1 @MOLECULE FDBF00683_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9970 0.0770 -0.3340 C.3 1 UNK 0.0329 2 P -1.8250 -1.4890 -0.0530 P.3 1 UNK 0.1130 3 O -3.1590 -1.4180 -0.9650 O.2 1 UNK -0.4604 4 O1 -2.4170 -1.3110 1.4420 O.3 1 UNK -0.3573 5 O2 -0.9790 -2.7140 -0.2430 O.3 1 UNK -0.3573 6 H -1.4300 1.0650 -0.1170 H 1 UNK 0.0391 @BOND 1 1 6 1 2 1 2 1 3 2 3 2 4 2 5 1 5 2 4 1 @MOLECULE FDBF00685_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4000 -1.2990 2.7490 Cl 1 UNK -0.0828 2 C 1.6740 -1.8980 1.2970 C.ar 1 UNK 0.0521 3 C1 2.0310 -1.4160 0.0380 C.ar 1 UNK -0.0069 4 C2 1.4170 -1.9290 -1.1050 C.ar 1 UNK 0.1332 5 F 1.7460 -1.4780 -2.3250 F 1 UNK -0.2048 6 C3 0.4460 -2.9240 -0.9880 C.ar 1 UNK 0.0291 7 C4 0.0880 -3.4050 0.2710 C.ar 1 UNK 0.0031 8 C5 0.7020 -2.8920 1.4140 C.ar 1 UNK 0.0109 9 H 2.7930 -0.6320 -0.0850 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 3 9 1 6 4 5 1 7 4 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00686_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9820 0.4940 -0.4020 O.2 1 UNK -0.3583 2 N 4.3140 -0.7180 -0.2770 N.ar 1 UNK -0.0764 3 C 3.0280 -0.3900 -0.1230 C.ar 1 UNK 0.1350 4 C1 2.8570 0.9810 -0.1470 C.ar 1 UNK 0.0105 5 C2 4.0850 1.5100 -0.3210 C.ar 1 UNK 0.1471 6 C3 4.6310 2.8690 -0.4360 C.3 1 UNK 0.0747 7 H 1.9310 1.5660 -0.0480 H 1 UNK 0.0675 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 1 @MOLECULE FDBF00686_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6420 0.9660 -0.9790 O.2 1 UNK -0.3584 2 N -1.9280 -0.2270 -0.9780 N.ar 1 UNK -0.0858 3 C -1.8450 -0.5380 0.2990 C.ar 1 UNK 0.0782 4 C1 -2.4540 0.3610 1.1590 C.ar 1 UNK 0.0495 5 C2 -2.9490 1.3050 0.2990 C.ar 1 UNK 0.1542 6 C3 -3.7090 2.5480 0.4830 C.3 1 UNK 0.0754 7 H -1.3280 -1.4480 0.6390 H 1 UNK 0.0870 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 1 @MOLECULE FDBF00687_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9980 -1.4520 -0.1270 N.3 1 UNK -0.2227 2 C 0.2210 -0.6360 -0.0120 C.3 1 UNK 0.0999 3 C1 0.6380 -0.8490 1.4310 C.3 1 UNK 0.0764 4 C2 -0.6860 -0.8570 2.1890 C.3 1 UNK 0.0262 5 C3 -1.7190 -1.2680 1.1410 C.3 1 UNK 0.0519 6 S 1.7880 0.4250 2.0140 S.3 1 UNK -0.0815 7 H -2.4690 -0.4820 0.9680 H 1 UNK 0.0499 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 6 1 5 3 4 1 6 4 5 1 7 5 7 1 @MOLECULE FDBF00687_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.5930 -0.4780 1.7580 S.3 1 UNK -0.1673 2 N 3.0750 1.2150 -0.8570 N.3 1 UNK -0.2171 3 C 1.8620 0.4530 -0.5250 C.3 1 UNK 0.0992 4 C1 1.6820 0.7280 0.9570 C.3 1 UNK 0.0626 5 C2 3.1080 0.7060 1.5000 C.3 1 UNK 0.0308 6 C3 3.9790 1.0410 0.2900 C.3 1 UNK 0.0896 7 H -0.3370 -0.2990 1.1990 H 1 UNK 0.1023 @BOND 1 1 4 1 2 1 7 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00691_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.1250 -0.0470 0.1260 C.ar 1 UNK -0.0449 2 C1 -6.2290 -0.7620 -0.3100 C.ar 1 UNK -0.0018 3 C2 -7.4010 -0.0770 -0.6320 C.ar 1 UNK 0.0792 4 C3 -7.4530 1.3110 -0.5140 C.ar 1 UNK 0.0065 5 C4 -6.3330 2.0160 -0.0730 C.ar 1 UNK -0.0004 6 C5 -5.1610 1.3320 0.2490 C.ar 1 UNK -0.0083 7 H -4.2010 -0.5860 0.3810 H 1 UNK 0.0630 8 O -9.6240 0.0050 -1.3630 O.co2 1 UNK -0.2406 9 C6 -8.5690 -0.8110 -1.0930 C.2 1 UNK 0.3877 10 O1 -8.6350 -2.0370 -1.2340 O.co2 1 UNK -0.2406 @BOND 1 1 2 ar 2 1 6 ar 3 1 7 1 4 2 3 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 8 9 ar 10 9 10 ar @MOLECULE FDBF00691_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2650 0.3400 0.8400 C.ar 1 UNK -0.0451 2 C1 2.9710 1.3580 0.2490 C.ar 1 UNK -0.0081 3 C2 4.1690 1.0480 -0.3950 C.ar 1 UNK 0.0060 4 C3 4.6220 -0.2710 -0.4260 C.ar 1 UNK 0.0797 5 C4 3.8770 -1.2790 0.1860 C.ar 1 UNK 0.0060 6 C5 2.6790 -0.9680 0.8300 C.ar 1 UNK -0.0081 7 H 1.3210 0.5850 1.3470 H 1 UNK 0.0630 8 O 6.1670 -1.9220 -1.0330 O.co2 1 UNK -0.2406 9 C6 5.8710 -0.5950 -1.0970 C.2 1 UNK 0.3878 10 O1 6.6080 0.2150 -1.6690 O.co2 1 UNK -0.2406 @BOND 1 1 2 ar 2 1 6 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 8 9 ar 10 9 10 ar @MOLECULE FDBF00691_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2560 -0.3490 0.2340 C.ar 1 UNK -0.0387 2 C1 2.4610 0.2810 -0.0820 C.ar 1 UNK 0.0721 3 C2 3.6590 -0.4290 -0.0070 C.ar 1 UNK 0.0060 4 C3 3.6530 -1.7680 0.3820 C.ar 1 UNK 0.0002 5 C4 2.4500 -2.3980 0.6980 C.ar 1 UNK -0.0006 6 C5 1.2510 -1.6880 0.6230 C.ar 1 UNK -0.0081 7 H 0.3030 0.1970 0.1810 H 1 UNK 0.0632 8 O 3.6690 2.2790 -0.1330 O.co2 1 UNK -0.2406 9 C6 2.5010 1.6790 -0.4920 C.2 1 UNK 0.3872 10 O1 1.6170 2.2850 -1.0890 O.co2 1 UNK -0.2406 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 8 9 ar 10 9 10 ar @MOLECULE FDBF00691_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7050 -1.7360 -0.4900 C.ar 1 UNK -0.0387 2 C1 4.9500 -2.0680 0.8450 C.ar 1 UNK 0.0721 3 C2 5.9480 -2.9890 1.1640 C.ar 1 UNK 0.0060 4 C3 6.7020 -3.5810 0.1510 C.ar 1 UNK 0.0002 5 C4 6.4580 -3.2510 -1.1820 C.ar 1 UNK -0.0006 6 C5 5.4610 -2.3300 -1.5020 C.ar 1 UNK -0.0081 7 H 3.9230 -1.0130 -0.7650 H 1 UNK 0.0632 8 O 4.9080 -1.3760 3.0810 O.co2 1 UNK -0.2406 9 C6 4.1840 -1.4740 1.9340 C.2 1 UNK 0.3872 10 O1 3.0130 -1.0950 1.8570 O.co2 1 UNK -0.2406 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 8 9 ar 10 9 10 ar @MOLECULE FDBF00692_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8850 1.0510 -0.1100 O.3 1 UNK -0.4371 2 C 3.7910 1.7280 0.6640 C.2 1 UNK 0.4408 3 O1 3.5000 2.4460 1.6150 O.2 1 UNK -0.2228 4 N 5.0750 1.4960 0.2350 N.am 1 UNK -0.0476 5 C1 1.5200 1.2120 0.2350 C.3 1 UNK 0.1853 6 H 0.9100 0.6190 -0.4620 H 1 UNK 0.0813 @BOND 1 1 5 1 2 1 2 1 3 2 4 am 4 2 3 2 5 5 6 1 @MOLECULE FDBF00692_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7140 -0.3400 0.0880 O.3 1 UNK -0.4296 2 C 1.9360 -0.0360 0.6310 C.2 1 UNK 0.4178 3 O1 2.1600 0.0150 1.8360 O.2 1 UNK -0.2248 4 N 2.8550 0.1980 -0.3700 N.am 1 UNK -0.1970 5 C1 -0.3360 -0.6060 1.0080 C.3 1 UNK 0.2574 6 H 3.9070 0.4600 -0.1830 H 1 UNK 0.1763 @BOND 1 1 2 1 2 1 5 1 3 2 4 am 4 2 3 2 5 4 6 1 @MOLECULE FDBF00692_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7060 -0.5660 0.9190 C.3 1 UNK 0.1853 2 O 0.7470 -1.9450 0.5210 O.3 1 UNK -0.4371 3 C1 -0.4270 -2.3760 0.0440 C.2 1 UNK 0.4408 4 N -0.3740 -3.6640 -0.3390 N.am 1 UNK -0.0476 5 O1 -1.4320 -1.6860 -0.0350 O.2 1 UNK -0.2228 6 H 0.6770 0.0880 0.0350 H 1 UNK 0.0813 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 am 5 3 5 2 @MOLECULE FDBF00692_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7820 -4.2920 1.6530 O.3 1 UNK -0.4296 2 C -0.1550 -3.2470 1.1040 C.2 1 UNK 0.4178 3 O1 -0.4690 -2.7550 0.0300 O.2 1 UNK -0.2248 4 N 0.8550 -2.8250 1.8910 N.am 1 UNK -0.1970 5 C1 -1.8590 -4.7680 0.8340 C.3 1 UNK 0.2574 6 H 1.4720 -1.9640 1.5970 H 1 UNK 0.1763 @BOND 1 1 5 1 2 1 2 1 3 2 3 2 4 2 4 am 5 4 6 1 @MOLECULE FDBF00692_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1390 7.1450 0.2440 C.3 1 UNK 0.2574 2 O -0.9870 8.0040 0.3480 O.3 1 UNK -0.4296 3 C1 -2.2830 7.6710 -0.0490 C.2 1 UNK 0.4178 4 O1 -2.8110 8.3550 -0.9570 O.2 1 UNK -0.2248 5 N -2.8480 6.6880 0.5410 N.am 1 UNK -0.1970 6 H -3.8610 6.4740 0.1700 H 1 UNK 0.1763 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 am 5 5 6 1 @MOLECULE FDBF00692_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -15.2410 -11.8770 -14.6830 N.am 1 UNK -0.1970 2 C -14.8280 -11.0600 -15.7090 C.2 1 UNK 0.4178 3 O -15.3290 -11.5140 -16.8820 O.3 1 UNK -0.4296 4 C1 -15.3310 -10.5140 -17.9010 C.3 1 UNK 0.2574 5 O1 -14.1920 -10.0250 -15.5500 O.2 1 UNK -0.2248 6 H -16.2000 -11.5650 -14.2450 H 1 UNK 0.1763 @BOND 1 1 2 am 2 1 6 1 3 2 3 1 4 2 5 2 5 3 4 1 @MOLECULE FDBF00693_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2650 0.3400 0.8400 C.ar 1 UNK -0.0077 2 C1 2.9710 1.3580 0.2490 C.ar 1 UNK -0.0004 3 C2 4.1690 1.0480 -0.3950 C.ar 1 UNK 0.0066 4 C3 4.6220 -0.2710 -0.4260 C.ar 1 UNK 0.0798 5 C4 3.8770 -1.2790 0.1860 C.ar 1 UNK 0.0066 6 C5 2.6790 -0.9680 0.8300 C.ar 1 UNK -0.0004 7 O 6.1670 -1.9220 -1.0330 O.co2 1 UNK -0.2406 8 C6 5.8710 -0.5950 -1.0970 C.2 1 UNK 0.3878 9 O1 6.6080 0.2150 -1.6690 O.co2 1 UNK -0.2406 10 C7 0.9770 0.6740 1.5320 C.2 1 UNK -0.0451 11 C8 1.0670 0.9910 2.8510 C.2 1 UNK -0.0089 12 H -0.0110 0.6760 1.0460 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 10 12 1 12 10 11 2 @MOLECULE FDBF00698_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7200 -2.5910 -0.3100 O.3 1 UNK -0.2031 2 C 1.2240 -1.2620 -0.4270 C.3 1 UNK 0.2053 3 N 1.6040 -0.7670 -1.7470 N.am 1 UNK -0.1749 4 C1 2.5330 0.2650 -1.7040 C.2 1 UNK 0.2666 5 O1 3.0450 0.8710 -2.6270 O.2 1 UNK -0.2683 6 C2 2.8040 0.5160 -0.2860 C.ar 1 UNK 0.0547 7 C3 2.0390 -0.3740 0.4740 C.ar 1 UNK 0.0248 8 C4 2.1230 -0.3510 1.8560 C.ar 1 UNK -0.0004 9 C5 2.9750 0.5830 2.4540 C.ar 1 UNK -0.0002 10 C6 3.7320 1.4750 1.6730 C.ar 1 UNK 0.0001 11 C7 3.6520 1.4470 0.2800 C.ar 1 UNK 0.0044 12 H 0.1420 -1.2040 -0.2410 H 1 UNK 0.0910 @BOND 1 1 2 1 2 2 3 1 3 2 12 1 4 2 7 1 5 3 4 am 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF00702_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.8560 -6.1620 2.9920 N.pl3 1 UNK -0.0687 2 C 4.4180 -6.3390 2.8640 C.3 1 UNK 0.1528 3 C1 3.9070 -7.3780 3.8810 C.3 1 UNK 0.0831 4 C2 4.5350 -7.0820 5.2540 C.3 1 UNK 0.2229 5 N1 5.9600 -6.8810 5.1440 N.2 1 UNK -0.0936 6 C3 6.5140 -6.4510 4.0800 C.cat 1 UNK 0.4722 7 N2 7.8030 -6.2870 4.0800 N.pl3 1 UNK 0.1466 8 H 4.1770 -6.6770 1.8450 H 1 UNK 0.0746 @BOND 1 1 2 1 2 1 6 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 2 8 6 7 1 @MOLECULE FDBF00703_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1310 1.1880 -0.0380 O.3 1 UNK -0.4317 2 C -4.6300 0.1750 0.8530 C.3 1 UNK 0.2314 3 C1 -3.2720 -0.1970 0.2940 C.3 1 UNK 0.1382 4 N -2.9430 0.9610 -0.4740 N.am 1 UNK -0.1670 5 C2 -4.0680 1.7150 -0.7290 C.2 1 UNK 0.4212 6 O1 -4.1460 2.6920 -1.4590 O.2 1 UNK -0.2246 7 C3 -2.2440 -0.5220 1.3600 C.3 1 UNK -0.0007 8 H -1.3660 -1.0420 0.9480 H 1 UNK 0.0331 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 am 7 5 6 2 8 7 8 1 @MOLECULE FDBF00706_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3440 -2.9450 -0.7810 N.ar 1 UNK -0.2445 2 C 1.1460 -2.5460 -0.2320 C.ar 1 UNK 0.0807 3 C1 1.1610 -1.1510 -0.1800 C.ar 1 UNK 0.0111 4 C2 2.4090 -0.7270 -0.7170 C.ar 1 UNK -0.0244 5 C3 3.1140 -1.8520 -1.0780 C.ar 1 UNK 0.0905 6 C4 0.0400 -0.4790 0.3460 C.ar 1 UNK -0.0033 7 C5 -1.0520 -1.2270 0.8010 C.ar 1 UNK -0.0203 8 C6 -1.0400 -2.6190 0.7370 C.ar 1 UNK -0.0027 9 C7 0.0610 -3.3070 0.2190 C.ar 1 UNK 0.0188 10 O -5.1310 1.1880 -0.0380 O.3 1 UNK -0.4316 11 C8 -4.6300 0.1750 0.8530 C.3 1 UNK 0.2320 12 C9 -3.2720 -0.1970 0.2940 C.3 1 UNK 0.1467 13 N1 -2.9430 0.9610 -0.4740 N.am 1 UNK -0.1663 14 C10 -4.0680 1.7150 -0.7290 C.2 1 UNK 0.4212 15 O1 -4.1460 2.6920 -1.4590 O.2 1 UNK -0.2246 16 C11 -2.2440 -0.5220 1.3600 C.3 1 UNK 0.0519 17 H 2.7550 0.3110 -0.8290 H 1 UNK 0.0646 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 4 17 1 9 6 7 ar 10 7 8 ar 11 7 16 1 12 8 9 ar 13 10 14 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 16 1 18 13 14 am 19 14 15 2 @MOLECULE FDBF00706_H_2 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3440 -2.9450 -0.7810 N.ar 1 UNK -0.2442 2 C 1.1460 -2.5460 -0.2320 C.ar 1 UNK 0.0810 3 C1 1.1610 -1.1510 -0.1800 C.ar 1 UNK 0.0146 4 C2 2.4090 -0.7270 -0.7170 C.ar 1 UNK -0.0059 5 C3 3.1140 -1.8520 -1.0780 C.ar 1 UNK 0.0942 6 C4 0.0400 -0.4790 0.3460 C.ar 1 UNK -0.0030 7 C5 -1.0520 -1.2270 0.8010 C.ar 1 UNK -0.0202 8 C6 -1.0400 -2.6190 0.7370 C.ar 1 UNK -0.0027 9 C7 0.0610 -3.3070 0.2190 C.ar 1 UNK 0.0188 10 O -5.1310 1.1880 -0.0380 O.3 1 UNK -0.4316 11 C8 -4.6300 0.1750 0.8530 C.3 1 UNK 0.2320 12 C9 -3.2720 -0.1970 0.2940 C.3 1 UNK 0.1467 13 N1 -2.9430 0.9610 -0.4740 N.am 1 UNK -0.1663 14 C10 -4.0680 1.7150 -0.7290 C.2 1 UNK 0.4212 15 O1 -4.1460 2.6920 -1.4590 O.2 1 UNK -0.2246 16 C11 -2.2440 -0.5220 1.3600 C.3 1 UNK 0.0519 17 C12 2.8740 0.6670 -0.8680 C.3 1 UNK 0.0018 18 H 3.4200 1.0280 0.0160 H 1 UNK 0.0362 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 4 17 1 9 6 7 ar 10 7 8 ar 11 7 16 1 12 8 9 ar 13 10 14 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 16 1 18 13 14 am 19 14 15 2 20 17 18 1 @MOLECULE FDBF00707_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1310 1.1880 -0.0380 O.3 1 UNK -0.4320 2 C -4.6300 0.1750 0.8530 C.3 1 UNK 0.2274 3 C1 -3.2720 -0.1970 0.2940 C.3 1 UNK 0.1209 4 N -2.9430 0.9610 -0.4740 N.am 1 UNK -0.1710 5 C2 -4.0680 1.7150 -0.7290 C.2 1 UNK 0.4209 6 O1 -4.1460 2.6920 -1.4590 O.2 1 UNK -0.2246 7 H -2.5260 -0.4330 1.0670 H 1 UNK 0.0583 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 am 7 5 6 2 @MOLECULE FDBF00707_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4280 -1.1110 0.7100 O.3 1 UNK -0.4328 2 C 3.6010 0.3110 0.6240 C.3 1 UNK 0.2313 3 C1 2.2140 0.8720 0.8540 C.3 1 UNK 0.1401 4 N 1.3540 -0.2370 0.5380 N.am 1 UNK -0.2668 5 C2 2.0990 -1.4140 0.5190 C.2 1 UNK 0.4018 6 O1 1.7220 -2.5700 0.3900 O.2 1 UNK -0.2264 7 H 0.2660 -0.1320 0.4180 H 1 UNK 0.1529 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 7 1 6 4 5 am 7 5 6 2 @MOLECULE FDBF00707_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6200 0.9320 -0.2800 O.3 1 UNK -0.4397 2 C -2.5120 -0.2760 -1.0600 C.3 1 UNK 0.1712 3 C1 -3.6460 -1.1510 -0.5680 C.3 1 UNK 0.1578 4 N -3.9540 -0.5780 0.7000 N.am 1 UNK -0.1652 5 C2 -3.3940 0.6740 0.8240 C.2 1 UNK 0.4209 6 O1 -3.5490 1.4600 1.7480 O.2 1 UNK -0.2246 7 H -1.5200 -0.7190 -0.8890 H 1 UNK 0.0797 @BOND 1 1 2 1 2 1 5 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 am 7 5 6 2 @MOLECULE FDBF00708_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.5055 2 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2239 3 C 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0847 4 C1 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0399 5 C2 1.6090 -0.5330 0.4660 C.ar 1 UNK 0.0397 6 C3 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1338 7 C4 3.8470 -1.2100 -0.0890 C.ar 1 UNK 0.0382 8 C5 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0223 9 C6 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.1022 10 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2224 11 C7 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1989 12 H 3.4570 1.7610 -0.0160 H 1 UNK 0.2922 @BOND 1 1 12 1 2 1 6 1 3 2 11 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF00708_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.2866 2 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2240 3 C 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0841 4 C1 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0307 5 C2 1.6090 -0.5330 0.4660 C.ar 1 UNK 0.0444 6 C3 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1959 7 C4 3.8470 -1.2100 -0.0890 C.ar 1 UNK 0.0436 8 C5 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0225 9 C6 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.0400 10 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2324 11 C7 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1982 12 H -0.9460 -1.4200 0.5000 H 1 UNK 0.0837 @BOND 1 1 6 1 2 2 11 ar 3 2 3 ar 4 3 8 ar 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 ar 12 9 12 1 13 10 11 ar @MOLECULE FDBF00708_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2240 2 C -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0841 3 C1 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0400 4 C2 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0444 5 C3 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.1881 6 C4 -2.4260 0.8280 -0.3860 C.ar 1 UNK -0.0045 7 C5 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0140 8 C6 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1022 9 N1 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2224 10 C7 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1989 11 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.2872 12 H -3.5220 0.8260 -0.2900 H 1 UNK 0.0663 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 11 1 9 5 6 ar 10 6 12 1 11 6 7 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF00709_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.1810 -0.9470 -0.1790 O.3 1 UNK -0.4720 2 C 5.9800 -1.2500 0.9620 C.3 1 UNK 0.2524 3 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2238 4 C1 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0875 5 C2 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0365 6 C3 1.6090 -0.5330 0.4660 C.ar 1 UNK -0.0023 7 C4 2.9640 -0.2510 0.3800 C.ar 1 UNK -0.0108 8 C5 3.8470 -1.2100 -0.0890 C.ar 1 UNK 0.1324 9 C6 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0554 10 C7 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.1021 11 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2224 12 C8 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1989 13 H 3.3290 0.7400 0.6860 H 1 UNK 0.0661 @BOND 1 1 8 1 2 1 2 1 3 3 12 ar 4 3 4 ar 5 4 9 ar 6 4 5 ar 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 13 1 12 8 9 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00709_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.1810 -0.9470 -0.1790 O.3 1 UNK -0.4714 2 C 5.9800 -1.2500 0.9620 C.3 1 UNK 0.2525 3 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2239 4 C1 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0869 5 C2 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0277 6 C3 1.6090 -0.5330 0.4660 C.ar 1 UNK 0.0055 7 C4 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.0370 8 C5 3.8470 -1.2100 -0.0890 C.ar 1 UNK 0.1402 9 C6 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0561 10 C7 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.0399 11 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2324 12 C8 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1982 13 H -0.9460 -1.4200 0.5000 H 1 UNK 0.0837 @BOND 1 1 8 1 2 1 2 1 3 3 12 ar 4 3 4 ar 5 4 9 ar 6 4 5 ar 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 ar 13 10 13 1 14 11 12 ar @MOLECULE FDBF00709_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 2 C -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0876 3 C1 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0371 4 C2 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0062 5 C3 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.0370 6 C4 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1396 7 C5 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0561 8 C6 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1021 9 N1 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2224 10 C7 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1989 11 C8 -4.3550 1.7490 0.6560 C.3 1 UNK 0.1805 12 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.4799 13 H -5.2970 1.3330 1.0440 H 1 UNK 0.0811 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 12 1 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 14 11 13 1 @MOLECULE FDBF00711_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2239 2 C 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0858 3 C1 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0519 4 C2 1.6090 -0.5330 0.4660 C.ar 1 UNK -0.0039 5 C3 2.9640 -0.2510 0.3800 C.ar 1 UNK -0.0449 6 C4 3.8470 -1.2100 -0.0890 C.ar 1 UNK -0.0068 7 C5 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0186 8 C6 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.1728 9 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2057 10 C7 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.2001 11 N2 -1.1580 -1.2090 0.6060 N.pl3 1 UNK -0.1071 12 H 3.3290 0.7400 0.6860 H 1 UNK 0.0630 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 12 1 10 6 7 ar 11 8 9 ar 12 8 11 1 13 9 10 ar @MOLECULE FDBF00711_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2239 2 C 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0852 3 C1 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0525 4 C2 1.6090 -0.5330 0.4660 C.ar 1 UNK 0.0038 5 C3 2.9640 -0.2510 0.3800 C.ar 1 UNK -0.0081 6 C4 3.8470 -1.2100 -0.0890 C.ar 1 UNK -0.0436 7 C5 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0109 8 C6 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.1728 9 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2057 10 C7 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.2001 11 N2 -1.1580 -1.2090 0.6060 N.pl3 1 UNK -0.1071 12 H 4.9240 -0.9980 -0.1620 H 1 UNK 0.0631 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 12 1 11 8 9 ar 12 8 11 1 13 9 10 ar @MOLECULE FDBF00711_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2346 2 C -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.1189 3 N1 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.2168 4 C1 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1720 5 N2 -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.1071 6 C2 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0525 7 C3 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0851 8 C4 -1.5600 1.0690 0.2590 C.ar 1 UNK 0.0192 9 C5 -2.7940 1.7250 0.2280 C.ar 1 UNK 0.0015 10 C6 -3.9520 1.0180 -0.0770 C.ar 1 UNK 0.0002 11 C7 -3.8730 -0.3440 -0.3490 C.ar 1 UNK 0.0044 12 H 0.7360 -2.7250 -0.2190 H 1 UNK 0.1048 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF00711_H_4 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.2487 2 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 3 C -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0858 4 C1 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0505 5 C2 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0043 6 C3 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.0002 7 C4 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.0015 8 C5 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0192 9 C6 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1472 10 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2078 11 C7 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 12 H 3.5040 -0.4880 -0.8000 H 1 UNK 0.1715 @BOND 1 1 12 1 2 1 9 1 3 2 3 ar 4 2 11 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF00712_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.7670 0.3790 2.1970 Cl 1 UNK -0.0799 2 C -4.7210 -0.2720 0.9940 C.ar 1 UNK 0.0863 3 C1 -3.3730 -0.4760 1.2840 C.ar 1 UNK 0.0295 4 C2 -2.5150 -1.0030 0.3140 C.ar 1 UNK 0.0620 5 C3 -3.0190 -1.3250 -0.9500 C.ar 1 UNK 0.0182 6 C4 -4.3690 -1.1200 -1.2410 C.ar 1 UNK 0.0318 7 C5 -5.2200 -0.5940 -0.2690 C.ar 1 UNK 0.1507 8 F -6.5130 -0.4030 -0.5640 F 1 UNK -0.2033 9 N -1.1580 -1.2090 0.6060 N.pl3 1 UNK -0.2653 10 H -0.4220 -1.9410 0.2390 H 1 UNK 0.1700 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 10 1 @MOLECULE FDBF00713_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.4799 2 C 3.4680 1.9880 -0.2430 C.3 1 UNK 0.1805 3 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2239 4 C1 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0847 5 C2 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0399 6 C3 1.6090 -0.5330 0.4660 C.ar 1 UNK 0.0399 7 C4 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1382 8 C5 3.8470 -1.2100 -0.0890 C.ar 1 UNK 0.0384 9 C6 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0223 10 C7 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.1022 11 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2224 12 C8 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1989 13 H 3.2990 2.9690 0.2260 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 7 1 3 2 13 1 4 3 12 ar 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00713_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.4714 2 C 3.4680 1.9880 -0.2430 C.3 1 UNK 0.2525 3 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2240 4 C1 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0841 5 C2 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0305 6 C3 1.6090 -0.5330 0.4660 C.ar 1 UNK 0.0393 7 C4 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1389 8 C5 3.8470 -1.2100 -0.0890 C.ar 1 UNK 0.0384 9 C6 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0223 10 C7 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.0400 11 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2324 12 C8 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1982 13 H -0.9460 -1.4200 0.5000 H 1 UNK 0.0837 @BOND 1 1 2 1 2 1 7 1 3 3 12 ar 4 3 4 ar 5 4 9 ar 6 4 5 ar 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 ar 13 10 13 1 14 11 12 ar @MOLECULE FDBF00713_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7940 -3.1980 -0.1940 N.ar 1 UNK -0.2240 2 C -0.2200 -2.0100 0.0710 C.ar 1 UNK 0.0841 3 C1 1.1240 -1.9330 0.4260 C.ar 1 UNK 0.0139 4 C2 1.7280 -0.7080 0.7010 C.ar 1 UNK -0.0094 5 C3 1.0060 0.4710 0.6300 C.ar 1 UNK 0.1311 6 C4 -0.3390 0.4230 0.2770 C.ar 1 UNK 0.0393 7 C5 -0.9490 -0.8120 -0.0010 C.ar 1 UNK 0.0399 8 C6 -2.2900 -0.9300 -0.3590 C.ar 1 UNK 0.1022 9 N1 -2.8950 -2.1020 -0.6300 N.ar 1 UNK -0.2224 10 C7 -2.1000 -3.1790 -0.5290 C.ar 1 UNK 0.1989 11 O 1.5910 1.6710 0.8970 O.3 1 UNK -0.4720 12 C8 1.5540 2.1250 2.2490 C.3 1 UNK 0.2524 13 H 2.7920 -0.6890 0.9780 H 1 UNK 0.0661 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 13 1 8 5 6 ar 9 5 11 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF00715_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5670 3.9140 -1.2760 O.3 1 UNK -0.3508 2 C -1.6000 2.9000 -0.2710 C.3 1 UNK 0.1595 3 C1 -0.5080 3.1430 0.7660 C.3 1 UNK 0.1046 4 N 0.8060 3.1710 0.1090 N.3 1 UNK -0.2685 5 C2 0.8210 4.1940 -0.9450 C.3 1 UNK 0.1046 6 C3 -0.3030 3.9270 -1.9420 C.3 1 UNK 0.1595 7 C4 3.4680 1.9880 -0.2430 C.3 1 UNK -0.0250 8 C5 3.2340 3.3450 0.4060 C.3 1 UNK 0.0128 9 C6 1.8690 3.4140 1.0830 C.3 1 UNK 0.0719 10 H 3.4300 1.2110 0.5350 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 7 8 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF00716_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.4758 2 C 3.4680 1.9880 -0.2430 C.3 1 UNK 0.2009 3 C1 3.2340 3.3450 0.4060 C.3 1 UNK 0.0211 4 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2239 5 C2 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0847 6 C3 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0399 7 C4 1.6090 -0.5330 0.4660 C.ar 1 UNK 0.0399 8 C5 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1387 9 C6 3.8470 -1.2100 -0.0890 C.ar 1 UNK 0.0384 10 C7 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0223 11 C8 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.1022 12 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2224 13 C9 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1989 14 H 2.2490 3.3950 0.8940 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 14 1 5 4 13 ar 6 4 5 ar 7 5 10 ar 8 5 6 ar 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00716_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.4755 2 C 3.4680 1.9880 -0.2430 C.3 1 UNK 0.2055 3 C1 3.2340 3.3450 0.4060 C.3 1 UNK 0.0512 4 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2240 5 C2 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0841 6 C3 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0305 7 C4 1.6090 -0.5330 0.4660 C.ar 1 UNK 0.0393 8 C5 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1387 9 C6 3.8470 -1.2100 -0.0890 C.ar 1 UNK 0.0384 10 C7 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0223 11 C8 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.0400 12 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2324 13 C9 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1982 14 H -0.9460 -1.4200 0.5000 H 1 UNK 0.0837 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 4 13 ar 5 4 5 ar 6 5 10 ar 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 ar 14 11 14 1 15 12 13 ar @MOLECULE FDBF00716_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0930 -2.6030 -0.0930 C.3 1 UNK 0.2055 2 N 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2240 3 C1 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0841 4 C2 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0399 5 C3 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0393 6 C4 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.1309 7 C5 -2.4260 0.8280 -0.3860 C.ar 1 UNK -0.0094 8 C6 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0139 9 C7 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1022 10 N1 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2224 11 C8 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1989 12 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.4761 13 C9 -3.3260 -3.4670 0.0850 C.3 1 UNK 0.0512 14 H -3.5220 0.8260 -0.2900 H 1 UNK 0.0661 @BOND 1 1 12 1 2 1 13 1 3 2 3 ar 4 2 11 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 12 1 11 6 7 ar 12 7 14 1 13 7 8 ar 14 9 10 ar 15 10 11 ar @MOLECULE FDBF00717_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4680 1.9880 -0.2430 C.3 1 UNK 0.2051 2 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.4755 3 C1 3.2340 3.3450 0.4060 C.3 1 UNK 0.0428 4 C2 1.8690 3.4140 1.0830 C.3 1 UNK -0.0226 5 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2239 6 C3 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0847 7 C4 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0399 8 C5 1.6090 -0.5330 0.4660 C.ar 1 UNK 0.0399 9 C6 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1387 10 C7 3.8470 -1.2100 -0.0890 C.ar 1 UNK 0.0384 11 C8 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0223 12 C9 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.1022 13 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2224 14 C10 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1989 15 H 1.0690 3.2310 0.3500 H 1 UNK 0.0314 @BOND 1 1 3 1 2 1 2 1 3 2 9 1 4 3 4 1 5 4 15 1 6 5 14 ar 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 12 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00717_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4680 1.9880 -0.2430 C.3 1 UNK 0.2054 2 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.4761 3 C1 3.2340 3.3450 0.4060 C.3 1 UNK 0.0473 4 C2 1.8690 3.4140 1.0830 C.3 1 UNK 0.0040 5 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2240 6 C3 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0841 7 C4 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0399 8 C5 1.6090 -0.5330 0.4660 C.ar 1 UNK 0.0393 9 C6 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1309 10 C7 3.8470 -1.2100 -0.0890 C.ar 1 UNK -0.0094 11 C8 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0139 12 C9 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.1022 13 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2224 14 C10 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1989 15 H 4.9240 -0.9980 -0.1620 H 1 UNK 0.0661 @BOND 1 1 3 1 2 1 2 1 3 2 9 1 4 3 4 1 5 5 14 ar 6 5 6 ar 7 6 11 ar 8 6 7 ar 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 15 1 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00717_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4680 1.9880 -0.2430 C.3 1 UNK 0.2054 2 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.4755 3 C1 3.2340 3.3450 0.4060 C.3 1 UNK 0.0473 4 C2 1.8690 3.4140 1.0830 C.3 1 UNK 0.0040 5 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2240 6 C3 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0841 7 C4 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0305 8 C5 1.6090 -0.5330 0.4660 C.ar 1 UNK 0.0393 9 C6 2.9640 -0.2510 0.3800 C.ar 1 UNK 0.1387 10 C7 3.8470 -1.2100 -0.0890 C.ar 1 UNK 0.0384 11 C8 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0223 12 C9 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.0400 13 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2324 14 C10 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1982 15 H -0.9460 -1.4200 0.5000 H 1 UNK 0.0837 @BOND 1 1 3 1 2 1 2 1 3 2 9 1 4 3 4 1 5 5 14 ar 6 5 6 ar 7 6 11 ar 8 6 7 ar 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 ar 15 12 15 1 16 13 14 ar @MOLECULE FDBF00718_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4680 1.9880 -0.2430 C.3 1 UNK 0.1386 2 O 3.4190 0.9840 0.7620 O.3 1 UNK -0.3819 3 O1 -1.5670 3.9140 -1.2760 O.3 1 UNK -0.3508 4 C1 -1.6000 2.9000 -0.2710 C.3 1 UNK 0.1595 5 C2 -0.5080 3.1430 0.7660 C.3 1 UNK 0.1046 6 N 0.8060 3.1710 0.1090 N.3 1 UNK -0.2684 7 C3 0.8210 4.1940 -0.9450 C.3 1 UNK 0.1046 8 C4 -0.3030 3.9270 -1.9420 C.3 1 UNK 0.1595 9 C5 3.2340 3.3450 0.4060 C.3 1 UNK 0.0491 10 C6 1.8690 3.4140 1.0830 C.3 1 UNK 0.0748 11 H 3.0540 -0.0070 0.4550 H 1 UNK 0.2104 @BOND 1 1 9 1 2 1 2 1 3 2 11 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 10 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF00719_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.7670 0.3790 2.1970 Cl 1 UNK -0.0799 2 C -4.7210 -0.2720 0.9940 C.ar 1 UNK 0.0844 3 C1 -3.3730 -0.4760 1.2840 C.ar 1 UNK 0.0053 4 C2 -2.5150 -1.0030 0.3140 C.ar 1 UNK -0.0441 5 C3 -3.0190 -1.3250 -0.9500 C.ar 1 UNK -0.0060 6 C4 -4.3690 -1.1200 -1.2410 C.ar 1 UNK 0.0299 7 C5 -5.2200 -0.5940 -0.2690 C.ar 1 UNK 0.1506 8 F -6.5130 -0.4030 -0.5640 F 1 UNK -0.2033 9 H -1.4520 -1.1650 0.5420 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF00719_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.7360 -2.5090 -1.5750 Cl 1 UNK -0.0799 2 C 5.2040 -0.9790 -0.9900 C.ar 1 UNK 0.0844 3 C1 4.2870 -0.9080 0.0590 C.ar 1 UNK 0.1428 4 F 3.8120 -2.0300 0.6190 F 1 UNK -0.2039 5 C2 3.8750 0.3330 0.5100 C.ar 1 UNK -0.0166 6 C3 4.3500 1.5050 -0.0510 C.ar 1 UNK -0.0061 7 C4 5.2670 1.4340 -1.0990 C.ar 1 UNK 0.0004 8 C5 5.6940 0.1920 -1.5690 C.ar 1 UNK 0.0136 9 H 3.1520 0.3930 1.3370 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 5 ar 5 3 4 1 6 5 6 ar 7 5 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00720_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5710 -3.9950 -0.7800 N.ar 1 UNK -0.2240 2 C 2.0140 -2.7830 -0.4030 C.ar 1 UNK 0.0845 3 C1 1.1350 -1.7980 0.0750 C.ar 1 UNK 0.0363 4 C2 1.6090 -0.5330 0.4660 C.ar 1 UNK -0.0053 5 C3 2.9640 -0.2510 0.3800 C.ar 1 UNK -0.0449 6 C4 3.8470 -1.2100 -0.0890 C.ar 1 UNK -0.0068 7 C5 3.3680 -2.4650 -0.4760 C.ar 1 UNK 0.0186 8 C6 -0.2100 -2.1520 0.1340 C.ar 1 UNK 0.1021 9 N1 -0.6870 -3.3560 -0.2350 N.ar 1 UNK -0.2224 10 C7 0.2450 -4.2160 -0.6750 C.ar 1 UNK 0.1989 11 H 3.3290 0.7400 0.6860 H 1 UNK 0.0630 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 11 1 10 6 7 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00720_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.8560 -4.6450 -0.1070 N.ar 1 UNK -0.2240 2 C -4.2230 -3.3550 -0.2090 C.ar 1 UNK 0.0839 3 C1 -3.3220 -2.3130 0.0650 C.ar 1 UNK 0.0275 4 C2 -3.7160 -0.9690 -0.0450 C.ar 1 UNK 0.0024 5 C3 -5.0150 -0.6540 -0.4310 C.ar 1 UNK 0.0001 6 C4 -5.9160 -1.6770 -0.7060 C.ar 1 UNK 0.0015 7 C5 -5.5160 -3.0120 -0.5930 C.ar 1 UNK 0.0192 8 C6 -2.0380 -2.6960 0.4460 C.ar 1 UNK 0.0399 9 N1 -1.6390 -3.9770 0.5590 N.ar 1 UNK -0.2324 10 C7 -2.5840 -4.8850 0.2720 C.ar 1 UNK 0.1982 11 H -1.2900 -1.9230 0.6740 H 1 UNK 0.0837 @BOND 1 1 2 ar 2 1 10 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 ar 11 8 11 1 12 9 10 ar @MOLECULE FDBF00720_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7940 -3.1980 -0.1940 N.ar 1 UNK -0.2240 2 C -0.2200 -2.0100 0.0710 C.ar 1 UNK 0.0839 3 C1 1.1240 -1.9330 0.4260 C.ar 1 UNK 0.0109 4 C2 1.7280 -0.7080 0.7010 C.ar 1 UNK -0.0436 5 C3 1.0060 0.4710 0.6300 C.ar 1 UNK -0.0082 6 C4 -0.3390 0.4230 0.2770 C.ar 1 UNK 0.0024 7 C5 -0.9490 -0.8120 -0.0010 C.ar 1 UNK 0.0368 8 C6 -2.2900 -0.9300 -0.3590 C.ar 1 UNK 0.1021 9 N1 -2.8950 -2.1020 -0.6300 N.ar 1 UNK -0.2224 10 C7 -2.1000 -3.1790 -0.5290 C.ar 1 UNK 0.1989 11 H 2.7920 -0.6890 0.9780 H 1 UNK 0.0631 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00721_H_1 21 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5930 -1.0370 1.1890 O.3 1 UNK -0.4768 2 C -0.3170 -1.7400 0.9880 C.3 1 UNK 0.2041 3 C1 0.7580 -0.6770 0.6650 C.3 1 UNK 0.0674 4 C2 1.8070 -1.0220 -0.4030 C.3 1 UNK 0.0441 5 C3 2.5500 0.3090 -0.7530 C.3 1 UNK 0.0663 6 N 3.2990 0.7130 0.4610 N.3 1 UNK -0.2721 7 C4 2.4450 1.0020 1.6180 C.3 1 UNK 0.0726 8 C5 1.4690 -0.1450 1.9260 C.3 1 UNK 0.0254 9 C6 4.2550 1.7890 0.2220 C.3 1 UNK 0.0896 10 C7 1.5900 1.4050 -1.3320 C.3 1 UNK 0.0424 11 C8 0.1970 1.3820 -0.7620 C.ar 1 UNK -0.0218 12 C9 -0.1530 0.3670 0.1110 C.ar 1 UNK 0.0105 13 C10 -1.4540 0.1350 0.4950 C.ar 1 UNK 0.1265 14 C11 -2.4660 0.9950 0.1310 C.ar 1 UNK -0.0113 15 C12 -2.1320 2.0800 -0.6900 C.ar 1 UNK -0.0057 16 C13 -0.8130 2.2630 -1.1520 C.ar 1 UNK -0.0050 17 C14 1.1870 -1.7250 -1.5830 C.2 1 UNK -0.0266 18 C15 0.1370 -2.5460 -1.4310 C.2 1 UNK 0.0053 19 C16 -0.4600 -2.8530 -0.0840 C.3 1 UNK 0.2136 20 O1 -1.8300 -3.2220 -0.2210 O.3 1 UNK -0.2144 21 H -3.5070 0.8270 0.4450 H 1 UNK 0.0660 @BOND 1 1 13 1 2 1 2 1 3 2 19 1 4 2 3 1 5 3 4 1 6 3 12 1 7 3 8 1 8 4 17 1 9 4 5 1 10 5 10 1 11 5 6 1 12 6 9 1 13 6 7 1 14 7 8 1 15 10 11 1 16 11 16 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 14 21 1 22 15 16 ar 23 17 18 2 24 18 19 1 25 19 20 1 @MOLECULE FDBF00721_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0880 1.7530 -1.2320 C.ar 1 UNK 0.0162 2 C1 -1.2470 2.5120 -1.0670 C.ar 1 UNK 0.1344 3 C2 -2.3630 1.9540 -0.4440 C.ar 1 UNK 0.0283 4 C3 -2.3210 0.6370 0.0150 C.ar 1 UNK -0.0421 5 C4 -1.1620 -0.1210 -0.1510 C.ar 1 UNK -0.0084 6 C5 -0.0460 0.4370 -0.7740 C.ar 1 UNK -0.0016 7 C6 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0572 8 O -1.3060 3.8000 -1.5090 O.3 1 UNK -0.4718 9 C7 -2.5290 4.5020 -1.2990 C.3 1 UNK 0.2525 10 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 11 C8 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0597 12 C9 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0136 13 C10 1.9620 2.9620 -0.8570 C.ar 1 UNK 0.0009 14 C11 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0719 15 C12 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0012 16 C13 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0001 17 C14 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0015 18 C15 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0172 19 C16 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 20 H -3.2000 0.1980 0.5080 H 1 UNK 0.0631 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 4 20 1 9 5 6 ar 10 7 13 1 11 8 9 1 12 10 14 ar 13 10 11 ar 14 10 19 1 15 11 12 ar 16 11 18 ar 17 12 13 ar 18 12 15 ar 19 13 14 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar @MOLECULE FDBF00721_H_3 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0880 1.7530 -1.2320 C.ar 1 UNK 0.0162 2 C1 -1.2470 2.5120 -1.0670 C.ar 1 UNK 0.1350 3 C2 -2.3630 1.9540 -0.4440 C.ar 1 UNK 0.0366 4 C3 -2.3210 0.6370 0.0150 C.ar 1 UNK 0.0031 5 C4 -1.1620 -0.1210 -0.1510 C.ar 1 UNK -0.0001 6 C5 -0.0460 0.4370 -0.7740 C.ar 1 UNK -0.0009 7 C6 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0572 8 O -1.3060 3.8000 -1.5090 O.3 1 UNK -0.4717 9 C7 -2.5290 4.5020 -1.2990 C.3 1 UNK 0.2525 10 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 11 C8 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0596 12 C9 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0130 13 C10 1.9620 2.9620 -0.8570 C.ar 1 UNK 0.0009 14 C11 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0719 15 C12 3.5420 1.0320 -0.0950 C.ar 1 UNK -0.0072 16 C13 4.5810 0.7380 0.7960 C.ar 1 UNK -0.0450 17 C14 5.0740 1.7120 1.6630 C.ar 1 UNK -0.0068 18 C15 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0166 19 C16 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 20 H 5.0130 -0.2730 0.8110 H 1 UNK 0.0630 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 13 1 10 8 9 1 11 10 14 ar 12 10 11 ar 13 10 19 1 14 11 12 ar 15 11 18 ar 16 12 13 ar 17 12 15 ar 18 13 14 ar 19 15 16 ar 20 16 20 1 21 16 17 ar 22 17 18 ar @MOLECULE FDBF00721_H_4 20 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9200 0.2000 1.4740 O.3 1 UNK -0.4792 2 C -0.0930 -1.0060 1.3230 C.3 1 UNK 0.1698 3 C1 1.2940 -0.5620 0.8010 C.3 1 UNK 0.0645 4 C2 1.9800 -1.4480 -0.2500 C.3 1 UNK 0.0439 5 C3 3.1770 -0.6230 -0.8240 C.3 1 UNK 0.0663 6 N 4.1480 -0.4500 0.2840 N.3 1 UNK -0.2721 7 C4 3.6220 0.3110 1.4220 C.3 1 UNK 0.0726 8 C5 2.2880 -0.2530 1.9380 C.3 1 UNK 0.0253 9 C6 5.4410 0.0680 -0.1520 C.3 1 UNK 0.0896 10 C7 2.7200 0.7080 -1.5150 C.3 1 UNK 0.0424 11 C8 1.5170 1.3590 -0.8880 C.ar 1 UNK -0.0218 12 C9 0.8610 0.7050 0.1390 C.ar 1 UNK 0.0110 13 C10 -0.3690 1.1070 0.6100 C.ar 1 UNK 0.1341 14 C11 -0.9500 2.2750 0.1670 C.ar 1 UNK 0.0365 15 C12 -0.2730 3.0050 -0.8180 C.ar 1 UNK 0.0028 16 C13 0.9440 2.5410 -1.3590 C.ar 1 UNK -0.0043 17 C14 1.0010 -1.9400 -1.2860 C.2 1 UNK -0.0294 18 C15 -0.2760 -2.1990 -0.9690 C.2 1 UNK -0.0316 19 C16 -0.8050 -2.0600 0.4340 C.3 1 UNK 0.0399 20 H -1.8880 -1.8660 0.4180 H 1 UNK 0.0397 @BOND 1 1 13 1 2 1 2 1 3 2 19 1 4 2 3 1 5 3 4 1 6 3 12 1 7 3 8 1 8 4 17 1 9 4 5 1 10 5 10 1 11 5 6 1 12 6 9 1 13 6 7 1 14 7 8 1 15 10 11 1 16 11 16 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 17 18 2 23 18 19 1 24 19 20 1 @MOLECULE FDBF00721_H_5 20 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9200 0.2000 1.4740 O.3 1 UNK -0.4794 2 C -0.0930 -1.0060 1.3230 C.3 1 UNK 0.1741 3 C1 1.2940 -0.5620 0.8010 C.3 1 UNK 0.0648 4 C2 1.9800 -1.4480 -0.2500 C.3 1 UNK 0.0439 5 C3 3.1770 -0.6230 -0.8240 C.3 1 UNK 0.0663 6 N 4.1480 -0.4500 0.2840 N.3 1 UNK -0.2721 7 C4 3.6220 0.3110 1.4220 C.3 1 UNK 0.0726 8 C5 2.2880 -0.2530 1.9380 C.3 1 UNK 0.0253 9 C6 5.4410 0.0680 -0.1520 C.3 1 UNK 0.0896 10 C7 2.7200 0.7080 -1.5150 C.3 1 UNK 0.0424 11 C8 1.5170 1.3590 -0.8880 C.ar 1 UNK -0.0218 12 C9 0.8610 0.7050 0.1390 C.ar 1 UNK 0.0104 13 C10 -0.3690 1.1070 0.6100 C.ar 1 UNK 0.1264 14 C11 -0.9500 2.2750 0.1670 C.ar 1 UNK -0.0113 15 C12 -0.2730 3.0050 -0.8180 C.ar 1 UNK -0.0057 16 C13 0.9440 2.5410 -1.3590 C.ar 1 UNK -0.0050 17 C14 1.0010 -1.9400 -1.2860 C.2 1 UNK -0.0291 18 C15 -0.2760 -2.1990 -0.9690 C.2 1 UNK -0.0269 19 C16 -0.8050 -2.0600 0.4340 C.3 1 UNK 0.0695 20 H -1.9250 2.6140 0.5480 H 1 UNK 0.0660 @BOND 1 1 13 1 2 1 2 1 3 2 19 1 4 2 3 1 5 3 4 1 6 3 12 1 7 3 8 1 8 4 17 1 9 4 5 1 10 5 10 1 11 5 6 1 12 6 9 1 13 6 7 1 14 7 8 1 15 10 11 1 16 11 16 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 14 20 1 22 15 16 ar 23 17 18 2 24 18 19 1 @MOLECULE FDBF00721_H_6 22 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.4340 2.4260 0.3480 N.3 1 UNK -0.2709 2 C -2.0430 2.8980 0.2410 C.3 1 UNK 0.0765 3 C1 -1.2700 2.1260 -0.8340 C.3 1 UNK 0.0395 4 C2 -1.3620 0.6450 -0.5860 C.2 1 UNK -0.0386 5 C3 -2.7650 0.1450 -0.3720 C.3 1 UNK 0.0395 6 C4 -3.4800 0.9930 0.6860 C.3 1 UNK 0.0765 7 C5 -0.2870 -0.1530 -0.5280 C.2 1 UNK 0.0260 8 C6 -0.4590 -1.6150 -0.2780 C.ar 1 UNK -0.0016 9 C7 0.4040 -2.3790 0.5420 C.ar 1 UNK -0.0201 10 C8 1.6300 -1.8660 1.2770 C.3 1 UNK 0.0508 11 C9 1.7370 -0.3690 1.5360 C.3 1 UNK 0.1116 12 N1 1.9090 0.3760 0.3080 N.ar 1 UNK -0.3180 13 C10 0.9680 0.5030 -0.6850 C.ar 1 UNK 0.1427 14 N2 1.4150 1.2950 -1.6440 N.ar 1 UNK -0.2259 15 C11 2.6840 1.6530 -1.2630 C.ar 1 UNK 0.1091 16 C12 3.0130 1.0940 -0.0520 C.ar 1 UNK 0.0348 17 C13 0.1680 -3.7670 0.6730 C.ar 1 UNK -0.0042 18 C14 -0.8880 -4.3970 0.0220 C.ar 1 UNK -0.0003 19 C15 -1.7270 -3.6550 -0.7930 C.ar 1 UNK -0.0000 20 C16 -1.5100 -2.2860 -0.9470 C.ar 1 UNK -0.0002 21 C17 -4.1650 3.2100 1.3430 C.3 1 UNK 0.0897 22 H 3.9540 1.2010 0.5080 H 1 UNK 0.0832 @BOND 1 1 2 1 2 1 6 1 3 1 21 1 4 2 3 1 5 3 4 1 6 4 7 2 7 4 5 1 8 5 6 1 9 7 13 1 10 7 8 1 11 8 20 ar 12 8 9 ar 13 9 17 ar 14 9 10 1 15 10 11 1 16 11 12 1 17 12 13 ar 18 12 16 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 16 22 1 23 17 18 ar 24 18 19 ar 25 19 20 ar @MOLECULE FDBF00722_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9770 0.7270 2.5340 O.2 1 UNK -0.2957 2 C 0.9100 0.4770 1.3210 C.2 1 UNK 0.1514 3 C1 2.1150 0.1660 0.5690 C.ar 1 UNK 0.0308 4 C2 2.0330 -0.1150 -0.7950 C.ar 1 UNK 0.0022 5 C3 3.1890 -0.4130 -1.5160 C.ar 1 UNK -0.0042 6 C4 4.4280 -0.4300 -0.8740 C.ar 1 UNK -0.0218 7 C5 4.5100 -0.1490 0.4900 C.ar 1 UNK -0.0042 8 C6 3.3530 0.1490 1.2110 C.ar 1 UNK 0.0022 9 C7 5.6630 -0.7500 -1.6450 C.3 1 UNK 0.0310 10 H -0.0860 0.5020 0.8550 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 3 1 3 2 10 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 9 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00723_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.6220 -0.9390 1.5460 O.3 1 UNK -0.2155 2 C 11.5430 -0.3210 0.2570 C.3 1 UNK 0.2332 3 H 12.4820 0.2070 0.0320 H 1 UNK 0.0781 4 O1 9.7170 0.7070 -0.8420 O.co2 1 UNK -0.2432 5 C1 10.3940 0.6460 0.2180 C.2 1 UNK 0.3906 6 O2 10.1570 1.3360 1.2460 O.co2 1 UNK -0.2432 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 4 5 ar 5 5 6 ar @MOLECULE FDBF00723_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.7430 -0.2840 -0.3570 C.3 1 UNK 0.2525 2 O 9.0530 -0.6710 -0.2040 O.co2 1 UNK -0.2429 3 C1 8.0570 0.1360 0.2400 C.2 1 UNK 0.3942 4 O1 8.2260 1.0650 1.0150 O.co2 1 UNK -0.2429 5 O2 5.7020 0.5470 0.1380 O.3 1 UNK -0.3721 6 H 4.7260 0.2630 -0.2820 H 1 UNK 0.2111 @BOND 1 1 5 1 2 1 3 1 3 2 3 ar 4 3 4 ar 5 5 6 1 @MOLECULE FDBF00723_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2640 0.2440 0.9010 O.3 1 UNK -0.4784 2 C 0.6360 -0.7410 0.8090 C.2 1 UNK 0.3478 3 O1 0.5080 -1.7290 0.1010 O.2 1 UNK -0.2474 4 C1 1.8590 -0.5460 1.6570 C.3 1 UNK 0.2904 5 O2 2.0690 -1.6920 2.4880 O.3 1 UNK -0.2076 6 H -1.1530 0.0680 0.2770 H 1 UNK 0.2952 @BOND 1 1 6 1 2 1 2 1 3 2 3 2 4 2 4 1 5 4 5 1 @MOLECULE FDBF00723_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2510 -0.2880 -0.7500 C.3 1 UNK 0.2332 2 O -0.0470 0.0280 -2.1310 O.3 1 UNK -0.2155 3 C1 -0.2680 0.9800 0.0630 C.2 1 UNK 0.3906 4 O1 -0.5740 2.0560 -0.5170 O.co2 1 UNK -0.2432 5 O2 0.0490 0.9200 1.2810 O.co2 1 UNK -0.2432 6 H 0.5490 -0.9710 -0.4280 H 1 UNK 0.0781 @BOND 1 1 2 1 2 1 6 1 3 1 3 1 4 3 4 ar 5 3 5 ar @MOLECULE FDBF00724_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6620 -4.2000 0.1600 O.3 1 UNK -0.4714 2 C 0.6780 -5.2170 -0.0180 C.3 1 UNK 0.2525 3 O1 -1.0270 3.0550 0.2230 O.2 1 UNK -0.2614 4 C1 -1.0730 1.8300 0.1730 C.2 1 UNK 0.3212 5 N 0.1420 1.1170 0.2600 N.ar 1 UNK -0.2749 6 C2 0.3140 -0.2700 0.2110 C.ar 1 UNK 0.0662 7 C3 1.6820 -0.5350 0.3600 C.ar 1 UNK 0.0125 8 C4 2.3400 0.7090 0.5060 C.ar 1 UNK -0.0314 9 C5 1.3850 1.6930 0.4480 C.ar 1 UNK 0.0370 10 C6 1.6080 3.1540 0.5610 C.3 1 UNK 0.0498 11 C7 2.1380 -1.8700 0.3440 C.ar 1 UNK 0.0378 12 C8 1.2230 -2.9100 0.1760 C.ar 1 UNK 0.1388 13 C9 -0.1300 -2.6380 0.0230 C.ar 1 UNK 0.0384 14 C10 -0.6060 -1.3220 0.0360 C.ar 1 UNK 0.0207 15 H 3.4200 0.8610 0.6440 H 1 UNK 0.0642 @BOND 1 1 2 1 2 1 12 1 3 3 4 2 4 4 5 am 5 5 6 ar 6 5 9 ar 7 6 14 ar 8 6 7 ar 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 8 15 1 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00724_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6620 -4.2000 0.1600 O.3 1 UNK -0.4714 2 C 0.6780 -5.2170 -0.0180 C.3 1 UNK 0.2525 3 O1 -1.0270 3.0550 0.2230 O.2 1 UNK -0.2760 4 C1 -1.0730 1.8300 0.1730 C.2 1 UNK 0.2191 5 N 0.1420 1.1170 0.2600 N.ar 1 UNK -0.2848 6 C2 0.3140 -0.2700 0.2110 C.ar 1 UNK 0.0661 7 C3 1.6820 -0.5350 0.3600 C.ar 1 UNK 0.0203 8 C4 2.3400 0.7090 0.5060 C.ar 1 UNK 0.0147 9 C5 1.3850 1.6930 0.4480 C.ar 1 UNK 0.0440 10 C6 1.6080 3.1540 0.5610 C.3 1 UNK 0.0504 11 C7 2.1380 -1.8700 0.3440 C.ar 1 UNK 0.0384 12 C8 1.2230 -2.9100 0.1760 C.ar 1 UNK 0.1388 13 C9 -0.1300 -2.6380 0.0230 C.ar 1 UNK 0.0384 14 C10 -0.6060 -1.3220 0.0360 C.ar 1 UNK 0.0207 15 H -2.0640 1.3670 0.0530 H 1 UNK 0.1287 @BOND 1 1 2 1 2 1 12 1 3 3 4 2 4 4 15 1 5 4 5 am 6 5 6 ar 7 5 9 ar 8 6 14 ar 9 6 7 ar 10 7 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF00725_H_10 19 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5810 3.0390 -0.5870 N.3 1 UNK -0.2724 2 C 2.2690 1.8250 -0.0770 C.3 1 UNK 0.0659 3 C1 1.3630 0.5350 -0.3190 C.3 1 UNK 0.0371 4 C2 -0.0230 0.7370 0.3150 C.3 1 UNK 0.0029 5 C3 -0.6650 2.0480 -0.1530 C.3 1 UNK -0.0060 6 C4 0.2830 3.2290 0.0840 C.3 1 UNK 0.0678 7 C5 2.0750 -0.7130 0.1800 C.ar 1 UNK -0.0201 8 C6 3.4760 -0.6960 0.1500 C.ar 1 UNK 0.0094 9 C7 4.3180 0.3650 -0.2400 C.ar 1 UNK -0.0025 10 C8 3.7200 1.6600 -0.6780 C.3 1 UNK 0.0442 11 C9 5.6110 -0.0810 -0.1020 C.ar 1 UNK 0.0716 12 N1 5.5600 -1.3780 0.3670 N.ar 1 UNK -0.3243 13 C10 4.2510 -1.7760 0.5310 C.ar 1 UNK 0.0594 14 C11 3.6710 -2.9650 0.9710 C.ar 1 UNK 0.0172 15 C12 2.2680 -3.0070 0.9980 C.ar 1 UNK 0.0012 16 C13 1.4840 -1.9100 0.6060 C.ar 1 UNK -0.0041 17 C14 6.7240 -2.1920 0.6430 C.3 1 UNK 0.1305 18 C15 2.3810 4.2580 -0.4280 C.3 1 UNK 0.0896 19 H -1.6240 2.2110 0.3600 H 1 UNK 0.0329 @BOND 1 1 18 1 2 1 2 1 3 1 6 1 4 2 10 1 5 2 3 1 6 3 7 1 7 3 4 1 8 4 5 1 9 5 6 1 10 5 19 1 11 7 8 ar 12 7 16 ar 13 8 9 ar 14 8 13 ar 15 9 10 1 16 9 11 ar 17 11 12 ar 18 12 13 ar 19 12 17 1 20 13 14 ar 21 14 15 ar 22 15 16 ar @MOLECULE FDBF00725_H_11 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9190 2.7730 -0.6010 C.3 1 UNK 0.1061 2 C1 -0.7460 3.5260 0.7040 C.3 1 UNK 0.0265 3 O -2.8630 -2.3200 0.3790 O.2 1 UNK -0.2862 4 C2 -2.4240 -1.1980 0.1630 C.ar 1 UNK 0.2048 5 C3 -0.9620 -0.9310 0.1170 C.ar 1 UNK 0.0549 6 C4 -0.4920 0.3790 -0.1350 C.ar 1 UNK 0.0624 7 N -1.4210 1.4260 -0.3430 N.ar 1 UNK -0.3257 8 C5 -2.7750 1.1510 -0.2940 C.ar 1 UNK 0.0857 9 C6 -3.3290 -0.0450 -0.0640 C.ar 1 UNK 0.1357 10 C7 0.9020 0.5670 -0.1650 C.ar 1 UNK 0.0090 11 C8 1.7840 -0.4980 0.0450 C.ar 1 UNK -0.0436 12 C9 1.2960 -1.7760 0.2920 C.ar 1 UNK -0.0081 13 C10 -0.0770 -1.9970 0.3290 C.ar 1 UNK 0.0040 14 O1 -5.1630 -1.3770 -0.4600 O.co2 1 UNK -0.2404 15 C11 -4.7890 -0.1460 -0.0500 C.2 1 UNK 0.3923 16 O2 -5.5420 0.7520 0.2840 O.co2 1 UNK -0.2404 17 H 2.8700 -0.3230 0.0150 H 1 UNK 0.0631 @BOND 1 1 7 1 2 1 2 1 3 3 4 2 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 5 13 ar 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 9 ar 12 9 15 1 13 10 11 ar 14 11 17 1 15 11 12 ar 16 12 13 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF00725_H_12 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8630 -2.3200 0.3790 O.2 1 UNK -0.2862 2 C -2.4240 -1.1980 0.1630 C.ar 1 UNK 0.2048 3 C1 -0.9620 -0.9310 0.1170 C.ar 1 UNK 0.0548 4 C2 -0.4920 0.3790 -0.1350 C.ar 1 UNK 0.0597 5 N -1.4210 1.4260 -0.3430 N.ar 1 UNK -0.3517 6 C3 -2.7750 1.1510 -0.2940 C.ar 1 UNK 0.0822 7 C4 -3.3290 -0.0450 -0.0640 C.ar 1 UNK 0.1355 8 C5 0.9020 0.5670 -0.1650 C.ar 1 UNK 0.0171 9 C6 1.7840 -0.4980 0.0450 C.ar 1 UNK 0.0015 10 C7 1.2960 -1.7760 0.2920 C.ar 1 UNK 0.0002 11 C8 -0.0770 -1.9970 0.3290 C.ar 1 UNK 0.0046 12 H -1.0430 2.4400 -0.5370 H 1 UNK 0.1660 13 O1 -5.1630 -1.3770 -0.4600 O.co2 1 UNK -0.2404 14 C9 -4.7890 -0.1460 -0.0500 C.2 1 UNK 0.3923 15 O2 -5.5420 0.7520 0.2840 O.co2 1 UNK -0.2404 @BOND 1 1 2 2 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 11 ar 6 4 5 ar 7 4 8 ar 8 5 12 1 9 5 6 ar 10 6 7 ar 11 7 14 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 13 14 ar 16 14 15 ar @MOLECULE FDBF00725_H_13 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8250 1.0490 1.3010 O.2 1 UNK -0.2913 2 C 0.4290 -0.0310 0.8700 C.2 1 UNK 0.1734 3 C1 1.3780 -1.2330 0.7490 C.3 1 UNK 0.0582 4 C2 0.6250 -2.5790 0.8380 C.3 1 UNK 0.0136 5 C3 -0.5500 -2.6920 -0.1450 C.3 1 UNK 0.0443 6 C4 -1.3560 -1.4470 -0.0670 C.ar 1 UNK 0.0398 7 N -2.6610 -1.3400 -0.4520 N.ar 1 UNK -0.3285 8 C5 -3.1040 -0.0510 -0.2410 C.ar 1 UNK 0.0598 9 C6 -2.0340 0.6770 0.2930 C.ar 1 UNK 0.0196 10 C7 -0.9320 -0.2200 0.3940 C.ar 1 UNK 0.0477 11 C8 -2.2360 2.0390 0.5990 C.ar 1 UNK 0.0016 12 C9 -3.4880 2.6190 0.3630 C.ar 1 UNK 0.0001 13 C10 -4.5320 1.8680 -0.1690 C.ar 1 UNK 0.0015 14 C11 -4.3600 0.5170 -0.4810 C.ar 1 UNK 0.0172 15 C12 -3.4680 -2.4130 -0.9960 C.3 1 UNK 0.1301 16 C13 2.1880 -1.1070 -0.5390 C.3 1 UNK -0.0187 17 H 2.7990 -0.1920 -0.5530 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 10 1 3 2 3 1 4 3 16 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 15 1 11 7 8 ar 12 8 14 ar 13 8 9 ar 14 9 10 ar 15 9 11 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 16 17 1 @MOLECULE FDBF00725_H_14 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8250 1.0490 1.3010 O.2 1 UNK -0.2916 2 C 0.4290 -0.0310 0.8700 C.2 1 UNK 0.1698 3 C1 1.3780 -1.2330 0.7490 C.3 1 UNK 0.0403 4 C2 0.6250 -2.5790 0.8380 C.3 1 UNK 0.0096 5 C3 -0.5500 -2.6920 -0.1450 C.3 1 UNK 0.0440 6 C4 -1.3560 -1.4470 -0.0670 C.ar 1 UNK 0.0398 7 N -2.6610 -1.3400 -0.4520 N.ar 1 UNK -0.3285 8 C5 -3.1040 -0.0510 -0.2410 C.ar 1 UNK 0.0598 9 C6 -2.0340 0.6770 0.2930 C.ar 1 UNK 0.0196 10 C7 -0.9320 -0.2200 0.3940 C.ar 1 UNK 0.0474 11 C8 -2.2360 2.0390 0.5990 C.ar 1 UNK 0.0016 12 C9 -3.4880 2.6190 0.3630 C.ar 1 UNK 0.0001 13 C10 -4.5320 1.8680 -0.1690 C.ar 1 UNK 0.0015 14 C11 -4.3600 0.5170 -0.4810 C.ar 1 UNK 0.0172 15 C12 -3.4680 -2.4130 -0.9960 C.3 1 UNK 0.1301 16 H 1.9620 -1.1420 -0.1790 H 1 UNK 0.0394 @BOND 1 1 2 2 2 2 10 1 3 2 3 1 4 3 16 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 15 1 11 7 8 ar 12 8 14 ar 13 8 9 ar 14 9 10 ar 15 9 11 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar @MOLECULE FDBF00725_H_15 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5190 -2.8120 -0.6330 C.3 1 UNK 0.1062 2 C1 -1.4250 -3.6210 0.6450 C.3 1 UNK 0.0265 3 F 0.9190 -1.9710 -0.3670 F 1 UNK -0.2032 4 C2 0.4620 -0.7320 -0.1280 C.ar 1 UNK 0.1502 5 C3 1.4110 0.2670 0.1140 C.ar 1 UNK 0.0115 6 C4 1.0050 1.5720 0.3690 C.ar 1 UNK 0.1347 7 F1 1.9090 2.5340 0.6020 F 1 UNK -0.2047 8 C5 -0.3500 1.8860 0.3810 C.ar 1 UNK 0.0338 9 C6 -1.3000 0.8850 0.1380 C.ar 1 UNK 0.0594 10 C7 -0.9160 -0.4510 -0.1230 C.ar 1 UNK 0.0903 11 N -1.9090 -1.4290 -0.3630 N.ar 1 UNK -0.3240 12 C8 -3.2420 -1.0620 -0.3420 C.ar 1 UNK 0.0858 13 C9 -3.7190 0.1650 -0.1070 C.ar 1 UNK 0.1357 14 C10 -2.7420 1.2500 0.1570 C.ar 1 UNK 0.2049 15 O -3.1090 2.3970 0.3810 O.2 1 UNK -0.2862 16 O1 -5.4470 1.6250 -0.5250 O.co2 1 UNK -0.2404 17 C11 -5.1680 0.3670 -0.1240 C.2 1 UNK 0.3923 18 O2 -5.9880 -0.4820 0.1800 O.co2 1 UNK -0.2404 19 H 2.4830 0.0200 0.1040 H 1 UNK 0.0676 @BOND 1 1 11 1 2 1 2 1 3 3 4 1 4 4 10 ar 5 4 5 ar 6 5 19 1 7 5 6 ar 8 6 8 ar 9 6 7 1 10 8 9 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 17 1 17 13 14 ar 18 14 15 2 19 16 17 ar 20 17 18 ar @MOLECULE FDBF00725_H_16 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.9190 -1.9710 -0.3670 F 1 UNK -0.2026 2 C 0.4620 -0.7320 -0.1280 C.ar 1 UNK 0.1579 3 C1 1.4110 0.2670 0.1140 C.ar 1 UNK 0.0607 4 C2 1.0050 1.5720 0.3690 C.ar 1 UNK 0.1426 5 F1 1.9090 2.5340 0.6020 F 1 UNK -0.2041 6 C3 -0.3500 1.8860 0.3810 C.ar 1 UNK 0.0344 7 C4 -1.3000 0.8850 0.1380 C.ar 1 UNK 0.0592 8 C5 -0.9160 -0.4510 -0.1230 C.ar 1 UNK 0.0877 9 N -1.9090 -1.4290 -0.3630 N.ar 1 UNK -0.3499 10 C6 -3.2420 -1.0620 -0.3420 C.ar 1 UNK 0.0823 11 C7 -3.7190 0.1650 -0.1070 C.ar 1 UNK 0.1355 12 C8 -2.7420 1.2500 0.1570 C.ar 1 UNK 0.2049 13 O -3.1090 2.3970 0.3810 O.2 1 UNK -0.2862 14 H -1.6150 -2.4700 -0.5660 H 1 UNK 0.1661 15 O1 -5.4470 1.6250 -0.5250 O.co2 1 UNK -0.2404 16 C9 -5.1680 0.3670 -0.1240 C.2 1 UNK 0.3923 17 O2 -5.9880 -0.4820 0.1800 O.co2 1 UNK -0.2404 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 6 ar 6 4 5 1 7 6 7 ar 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 14 1 12 9 10 ar 13 10 11 ar 14 11 16 1 15 11 12 ar 16 12 13 2 17 15 16 ar 18 16 17 ar @MOLECULE FDBF00725_H_17 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.1110 -2.6630 -0.3500 F 1 UNK -0.2048 2 C -1.2470 -1.6500 -0.1970 C.ar 1 UNK 0.1326 3 C1 -1.7060 -0.3490 -0.0260 C.ar 1 UNK -0.0161 4 C2 -0.7990 0.7040 0.1330 C.ar 1 UNK 0.0112 5 C3 0.5900 0.4820 0.1250 C.ar 1 UNK 0.0625 6 N 1.5420 1.5160 0.2830 N.ar 1 UNK -0.3257 7 C4 2.8900 1.2070 0.2600 C.ar 1 UNK 0.0857 8 C5 3.4170 -0.0120 0.1000 C.ar 1 UNK 0.1357 9 C6 2.4850 -1.1540 -0.0690 C.ar 1 UNK 0.2049 10 O 2.8990 -2.2970 -0.2190 O.2 1 UNK -0.2862 11 C7 1.0300 -0.8510 -0.0510 C.ar 1 UNK 0.0572 12 C8 0.1210 -1.9060 -0.2100 C.ar 1 UNK 0.0336 13 O1 5.2330 -1.1910 -0.6770 O.co2 1 UNK -0.2404 14 C9 4.8740 -0.1490 0.1020 C.2 1 UNK 0.3923 15 O2 5.6360 0.5750 0.7180 O.co2 1 UNK -0.2404 16 C10 1.0700 2.8860 0.4650 C.3 1 UNK 0.1061 17 C11 0.9130 3.6000 -0.8620 C.3 1 UNK 0.0265 18 H -2.7860 -0.1440 -0.0160 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 12 ar 3 2 3 ar 4 3 18 1 5 3 4 ar 6 4 5 ar 7 5 11 ar 8 5 6 ar 9 6 7 ar 10 6 16 1 11 7 8 ar 12 8 9 ar 13 8 14 1 14 9 10 2 15 9 11 ar 16 11 12 ar 17 13 14 ar 18 14 15 ar 19 16 17 1 @MOLECULE FDBF00725_H_18 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.1110 -2.6630 -0.3500 F 1 UNK -0.2042 2 C -1.2470 -1.6500 -0.1970 C.ar 1 UNK 0.1403 3 C1 -1.7060 -0.3490 -0.0260 C.ar 1 UNK 0.0311 4 C2 -0.7990 0.7040 0.1330 C.ar 1 UNK 0.0194 5 C3 0.5900 0.4820 0.1250 C.ar 1 UNK 0.0599 6 N 1.5420 1.5160 0.2830 N.ar 1 UNK -0.3517 7 C4 2.8900 1.2070 0.2600 C.ar 1 UNK 0.0822 8 C5 3.4170 -0.0120 0.1000 C.ar 1 UNK 0.1355 9 C6 2.4850 -1.1540 -0.0690 C.ar 1 UNK 0.2049 10 O 2.8990 -2.2970 -0.2190 O.2 1 UNK -0.2862 11 C7 1.0300 -0.8510 -0.0510 C.ar 1 UNK 0.0570 12 C8 0.1210 -1.9060 -0.2100 C.ar 1 UNK 0.0343 13 H 1.1870 2.5480 0.4200 H 1 UNK 0.1660 14 O1 5.2330 -1.1910 -0.6770 O.co2 1 UNK -0.2404 15 C9 4.8740 -0.1490 0.1020 C.2 1 UNK 0.3923 16 O2 5.6360 0.5750 0.7180 O.co2 1 UNK -0.2404 @BOND 1 1 2 1 2 2 12 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 11 ar 7 5 6 ar 8 6 7 ar 9 6 13 1 10 7 8 ar 11 8 9 ar 12 8 15 1 13 9 10 2 14 9 11 ar 15 11 12 ar 16 14 15 ar 17 15 16 ar @MOLECULE FDBF00725_H_19 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0157 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 C7 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 12 C8 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 13 C9 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 14 C10 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 15 C11 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 16 C12 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 17 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3519 18 C13 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0770 19 C14 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0750 20 C15 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0215 21 C16 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0567 22 H -1.1410 1.3740 1.2150 H 1 UNK 0.1660 @BOND 1 1 2 2 2 2 19 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 21 1 10 8 9 ar 11 9 10 ar 12 11 16 ar 13 11 20 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 17 18 ar 20 17 21 ar 21 17 22 1 22 18 19 ar 23 19 20 ar 24 20 21 ar @MOLECULE FDBF00725_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.4920 2.8370 -0.0980 F 1 UNK -0.2042 2 C -0.5740 1.8590 -0.1100 C.ar 1 UNK 0.1397 3 C1 -0.9600 0.5270 -0.2300 C.ar 1 UNK 0.0227 4 C2 0.0010 -0.4870 -0.2410 C.ar 1 UNK -0.0269 5 C3 1.3690 -0.1870 -0.1340 C.ar 1 UNK 0.0552 6 N 2.3780 -1.1920 -0.1410 N.ar 1 UNK -0.3281 7 C4 3.7060 -0.8260 -0.0320 C.ar 1 UNK 0.0857 8 C5 4.1630 0.4260 0.0860 C.ar 1 UNK 0.1357 9 C6 3.1760 1.5360 0.1030 C.ar 1 UNK 0.2048 10 O 3.5300 2.7030 0.2070 O.2 1 UNK -0.2862 11 C7 1.7390 1.1700 -0.0130 C.ar 1 UNK 0.0566 12 C8 0.7750 2.1850 -0.0020 C.ar 1 UNK 0.0342 13 O1 5.8570 1.7380 0.9250 O.co2 1 UNK -0.2404 14 C9 5.6090 0.6320 0.1920 C.2 1 UNK 0.3923 15 O2 6.4490 -0.0920 -0.3110 O.co2 1 UNK -0.2404 16 C10 2.0950 -2.6410 -0.2630 C.3 1 UNK 0.0856 17 C11 2.6190 -3.6060 0.7460 C.3 1 UNK 0.0245 18 C12 1.1480 -3.3140 0.6730 C.3 1 UNK 0.0245 19 H -0.3720 -1.5170 -0.3380 H 1 UNK 0.0645 @BOND 1 1 2 1 2 2 3 ar 3 2 12 ar 4 3 4 ar 5 4 19 1 6 4 5 ar 7 5 6 ar 8 5 11 ar 9 6 16 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 14 1 14 9 11 ar 15 9 10 2 16 11 12 ar 17 13 14 ar 18 14 15 ar 19 16 18 1 20 16 17 1 21 17 18 1 @MOLECULE FDBF00725_H_20 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2705 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 4 C1 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 5 C2 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 6 C3 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 7 C4 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 8 C5 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 9 C6 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 10 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3508 11 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0770 12 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0738 13 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0229 14 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0726 15 C11 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 16 C12 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 17 C13 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 18 C14 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 19 C15 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 20 C16 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 21 H -1.1410 1.3740 1.2150 H 1 UNK 0.1660 @BOND 1 1 2 2 2 2 12 1 3 2 3 am 4 3 15 1 5 4 9 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 ar 13 10 14 ar 14 10 21 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 ar 19 15 20 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar @MOLECULE FDBF00725_H_21 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2853 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 5 C2 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 6 C3 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 7 C4 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 8 C5 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 9 C6 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 10 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 11 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 12 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 13 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3552 14 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0377 15 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0695 16 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0225 17 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0723 18 H -1.1410 1.3740 1.2150 H 1 UNK 0.1657 @BOND 1 1 2 2 2 2 15 1 3 2 3 am 4 4 9 ar 5 4 16 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 12 1 12 10 14 1 13 10 11 1 14 13 14 ar 15 13 17 ar 16 13 18 1 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF00725_H_22 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2625 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2301 10 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 11 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 12 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 13 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3274 14 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0412 15 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0678 16 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0227 17 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0758 18 C14 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1302 19 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 6 ar 2 1 16 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 15 1 10 8 9 am 11 9 19 1 12 10 12 1 13 10 14 1 14 10 11 1 15 13 14 ar 16 13 17 ar 17 13 18 1 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF00725_H_23 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0010 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2853 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 10 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 11 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 12 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 13 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3353 14 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0406 15 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0690 16 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0134 17 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0142 18 C14 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1295 19 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0815 @BOND 1 1 6 ar 2 1 16 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 15 1 10 8 9 am 11 10 12 1 12 10 14 1 13 10 11 1 14 13 14 ar 15 13 17 ar 16 13 18 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 19 1 @MOLECULE FDBF00725_H_24 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2853 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 10 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 11 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 12 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 13 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3337 14 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0408 15 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0697 16 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0228 17 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0755 18 C14 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0802 19 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 6 ar 2 1 16 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 15 1 10 8 9 am 11 10 12 1 12 10 14 1 13 10 11 1 14 13 14 ar 15 13 17 ar 16 13 18 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 18 19 1 @MOLECULE FDBF00725_H_25 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2629 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2300 10 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 11 C7 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 12 C8 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 13 C9 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 14 C10 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 15 C11 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 16 C12 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 17 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3239 18 C13 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0805 19 C14 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0734 20 C15 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0217 21 C16 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0601 22 C17 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1305 23 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 6 ar 2 1 20 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 19 1 10 8 9 am 11 9 23 1 12 10 11 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 21 1 18 14 15 ar 19 15 16 ar 20 17 18 ar 21 17 21 ar 22 17 22 1 23 18 19 ar 24 19 20 ar 25 20 21 ar @MOLECULE FDBF00725_H_26 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2850 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 10 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 11 C7 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 12 C8 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 13 C9 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 14 C10 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 15 C11 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 16 C12 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 17 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3319 18 C13 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0189 19 C14 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0658 20 C15 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0211 21 C16 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0596 22 C17 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1298 23 H 1.0600 2.5260 0.5160 H 1 UNK 0.0817 @BOND 1 1 6 ar 2 1 20 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 19 1 10 8 9 am 11 10 11 1 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 13 14 ar 16 14 21 1 17 14 15 ar 18 15 16 ar 19 17 18 ar 20 17 21 ar 21 17 22 1 22 18 19 ar 23 18 23 1 24 19 20 ar 25 20 21 ar @MOLECULE FDBF00725_H_27 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 2 C1 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 3 C2 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 4 C3 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 5 C4 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 6 C5 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 10 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 11 C7 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 12 C8 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 13 C9 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 14 C10 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 15 C11 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 16 C12 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 17 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3303 18 C13 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0802 19 C14 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0752 20 C15 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0217 21 C16 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0597 22 C17 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0805 23 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 6 ar 2 1 20 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 19 1 10 8 9 am 11 10 11 1 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 13 14 ar 16 14 21 1 17 14 15 ar 18 15 16 ar 19 17 18 ar 20 17 21 ar 21 17 22 1 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 22 23 1 @MOLECULE FDBF00725_H_28 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.1220 1.9820 0.5830 Cl 1 UNK -0.0813 2 C 0.3920 0.4300 0.2580 C.ar 1 UNK 0.0679 3 C1 -0.9870 0.1810 0.1660 C.ar 1 UNK 0.0731 4 N -1.9640 1.2040 0.3340 N.ar 1 UNK -0.3269 5 C2 -3.3060 0.8890 0.2310 C.ar 1 UNK 0.0857 6 C3 -3.8050 -0.3270 -0.0220 C.ar 1 UNK 0.1357 7 C4 -2.8530 -1.4510 -0.2110 C.ar 1 UNK 0.2049 8 O -3.2460 -2.5870 -0.4450 O.2 1 UNK -0.2862 9 C5 -1.4030 -1.1400 -0.1040 C.ar 1 UNK 0.0580 10 C6 -0.4710 -2.1710 -0.2760 C.ar 1 UNK 0.0337 11 C7 0.8900 -1.8970 -0.1790 C.ar 1 UNK 0.1334 12 F 1.7750 -2.8900 -0.3460 F 1 UNK -0.2048 13 C8 1.3210 -0.6000 0.0870 C.ar 1 UNK -0.0055 14 O1 -5.6040 -1.7260 0.2990 O.co2 1 UNK -0.2404 15 C9 -5.2590 -0.4820 -0.0970 C.2 1 UNK 0.3923 16 O2 -6.0290 0.3890 -0.4620 O.co2 1 UNK -0.2404 17 C10 -1.7020 2.6340 0.6210 C.3 1 UNK 0.0857 18 C11 -2.7010 3.6800 0.2580 C.3 1 UNK 0.0245 19 C12 -1.4010 3.5890 -0.4850 C.3 1 UNK 0.0245 20 H 2.4060 -0.4320 0.1540 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 13 ar 3 2 3 ar 4 3 9 ar 5 3 4 ar 6 4 5 ar 7 4 17 1 8 5 6 ar 9 6 7 ar 10 6 15 1 11 7 8 2 12 7 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 1 16 11 13 ar 17 13 20 1 18 14 15 ar 19 15 16 ar 20 17 19 1 21 17 18 1 22 18 19 1 @MOLECULE FDBF00725_H_29 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.1220 1.9820 0.5830 Cl 1 UNK -0.0807 2 C 0.3920 0.4300 0.2580 C.ar 1 UNK 0.0755 3 C1 -0.9870 0.1810 0.1660 C.ar 1 UNK 0.0705 4 N -1.9640 1.2040 0.3340 N.ar 1 UNK -0.3510 5 C2 -3.3060 0.8890 0.2310 C.ar 1 UNK 0.0823 6 C3 -3.8050 -0.3270 -0.0220 C.ar 1 UNK 0.1355 7 C4 -2.8530 -1.4510 -0.2110 C.ar 1 UNK 0.2049 8 O -3.2460 -2.5870 -0.4450 O.2 1 UNK -0.2862 9 C5 -1.4030 -1.1400 -0.1040 C.ar 1 UNK 0.0578 10 C6 -0.4710 -2.1710 -0.2760 C.ar 1 UNK 0.0343 11 C7 0.8900 -1.8970 -0.1790 C.ar 1 UNK 0.1412 12 F 1.7750 -2.8900 -0.3460 F 1 UNK -0.2041 13 C8 1.3210 -0.6000 0.0870 C.ar 1 UNK 0.0425 14 H -1.7700 2.2650 0.5470 H 1 UNK 0.1660 15 O1 -5.6040 -1.7260 0.2990 O.co2 1 UNK -0.2404 16 C9 -5.2590 -0.4820 -0.0970 C.2 1 UNK 0.3923 17 O2 -6.0290 0.3890 -0.4620 O.co2 1 UNK -0.2404 @BOND 1 1 2 1 2 2 13 ar 3 2 3 ar 4 3 9 ar 5 3 4 ar 6 4 5 ar 7 4 14 1 8 5 6 ar 9 6 7 ar 10 6 16 1 11 7 8 2 12 7 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 1 16 11 13 ar 17 15 16 ar 18 16 17 ar @MOLECULE FDBF00725_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7920 0.9130 0.6920 C.3 1 UNK 0.1415 2 O 5.5710 1.9020 -0.5640 O.co2 1 UNK -0.2453 3 C1 4.5070 1.0640 -0.6320 C.2 1 UNK 0.3693 4 O1 4.1880 0.4660 -1.6530 O.co2 1 UNK -0.2453 5 O2 -1.0270 3.0550 0.2230 O.2 1 UNK -0.2614 6 C2 -1.0730 1.8300 0.1730 C.2 1 UNK 0.3212 7 N 0.1420 1.1170 0.2600 N.ar 1 UNK -0.2746 8 C3 0.3140 -0.2700 0.2110 C.ar 1 UNK 0.0663 9 C4 1.6820 -0.5350 0.3600 C.ar 1 UNK 0.0133 10 C5 2.3400 0.7090 0.5060 C.ar 1 UNK 0.0026 11 C6 1.3850 1.6930 0.4480 C.ar 1 UNK 0.0413 12 C7 1.6080 3.1540 0.5610 C.3 1 UNK 0.0501 13 C8 2.1380 -1.8700 0.3440 C.ar 1 UNK -0.0071 14 C9 1.2230 -2.9100 0.1760 C.ar 1 UNK -0.0450 15 C10 -0.1300 -2.6380 0.0230 C.ar 1 UNK -0.0068 16 C11 -0.6060 -1.3220 0.0360 C.ar 1 UNK 0.0170 17 H 1.5770 -3.9510 0.1630 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 10 1 3 2 3 ar 4 3 4 ar 5 5 6 2 6 6 7 am 7 7 8 ar 8 7 11 ar 9 8 16 ar 10 8 9 ar 11 9 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 1 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar @MOLECULE FDBF00725_H_30 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2890 1.6590 -0.3430 C.3 1 UNK 0.0805 2 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 3 C1 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 4 C2 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0550 5 C3 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0627 6 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3301 7 C4 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0854 8 C5 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1357 9 C6 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0173 10 C7 0.8070 1.6350 0.9350 C.ar 1 UNK 0.0015 11 C8 1.4540 0.4330 1.2040 C.ar 1 UNK 0.0002 12 C9 0.7680 -0.7680 1.0590 C.ar 1 UNK 0.0046 13 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 14 C10 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 15 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 16 H -3.6120 1.6960 -1.3930 H 1 UNK 0.0570 @BOND 1 1 16 1 2 1 6 1 3 2 3 2 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 12 ar 8 5 6 ar 9 5 9 ar 10 6 7 ar 11 7 8 ar 12 8 14 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF00725_H_31 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2890 1.6590 -0.3430 C.3 1 UNK 0.1305 2 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 3 C1 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 4 C2 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0549 5 C3 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0624 6 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3237 7 C4 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0858 8 C5 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1357 9 C6 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0090 10 C7 0.8070 1.6350 0.9350 C.ar 1 UNK -0.0436 11 C8 1.4540 0.4330 1.2040 C.ar 1 UNK -0.0081 12 C9 0.7680 -0.7680 1.0590 C.ar 1 UNK 0.0040 13 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 14 C10 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 15 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 16 H 1.3370 2.5930 1.0460 H 1 UNK 0.0631 @BOND 1 1 6 1 2 2 3 2 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 4 12 ar 7 5 6 ar 8 5 9 ar 9 6 7 ar 10 7 8 ar 11 8 14 1 12 9 10 ar 13 10 16 1 14 10 11 ar 15 11 12 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF00725_H_32 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2890 1.6590 -0.3430 C.3 1 UNK 0.1305 2 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 3 C1 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 4 C2 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0544 5 C3 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0630 6 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3237 7 C4 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0858 8 C5 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1357 9 C6 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0167 10 C7 0.8070 1.6350 0.9350 C.ar 1 UNK -0.0068 11 C8 1.4540 0.4330 1.2040 C.ar 1 UNK -0.0449 12 C9 0.7680 -0.7680 1.0590 C.ar 1 UNK -0.0037 13 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 14 C10 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 15 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 16 H 2.5040 0.4200 1.5320 H 1 UNK 0.0630 @BOND 1 1 6 1 2 2 3 2 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 4 12 ar 7 5 6 ar 8 5 9 ar 9 6 7 ar 10 7 8 ar 11 8 14 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 16 1 16 13 14 ar 17 14 15 ar @MOLECULE FDBF00725_H_33 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8790 0.4150 1.6480 C.3 1 UNK 0.0310 2 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 3 C1 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 4 C2 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0545 5 C3 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0597 6 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3517 7 C4 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0822 8 C5 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1355 9 C6 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0167 10 C7 0.8070 1.6350 0.9350 C.ar 1 UNK -0.0028 11 C8 1.4540 0.4330 1.2040 C.ar 1 UNK -0.0217 12 C9 0.7680 -0.7680 1.0590 C.ar 1 UNK 0.0004 13 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 14 C10 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 15 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 16 H -3.1190 1.3490 -0.2720 H 1 UNK 0.1660 @BOND 1 1 11 1 2 2 3 2 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 4 12 ar 7 5 6 ar 8 5 9 ar 9 6 16 1 10 6 7 ar 11 7 8 ar 12 8 14 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF00725_H_34 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7430 1.7100 -1.8200 C.3 1 UNK 0.0168 2 C1 -4.4140 3.0480 -2.1530 C.3 1 UNK 0.0016 3 C2 -2.6190 1.4290 -2.8230 C.3 1 UNK 0.0016 4 C3 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.0638 5 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 6 C4 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 7 C5 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0550 8 C6 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0626 9 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3316 10 C7 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0854 11 C8 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1357 12 C9 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0173 13 C10 0.8070 1.6350 0.9350 C.ar 1 UNK 0.0015 14 C11 1.4540 0.4330 1.2040 C.ar 1 UNK 0.0002 15 C12 0.7680 -0.7680 1.0590 C.ar 1 UNK 0.0046 16 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 17 C13 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 18 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 19 H -4.1260 1.7790 0.3620 H 1 UNK 0.0555 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 4 9 1 5 4 19 1 6 5 6 2 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 7 15 ar 11 8 9 ar 12 8 12 ar 13 9 10 ar 14 10 11 ar 15 11 17 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 16 17 ar 20 17 18 ar @MOLECULE FDBF00725_H_35 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7430 1.7100 -1.8200 C.3 1 UNK 0.0226 2 C1 -4.4140 3.0480 -2.1530 C.3 1 UNK 0.0020 3 C2 -2.6190 1.4290 -2.8230 C.3 1 UNK 0.0020 4 C3 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.1060 5 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 6 C4 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 7 C5 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0549 8 C6 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0624 9 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3257 10 C7 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0857 11 C8 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1357 12 C9 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0090 13 C10 0.8070 1.6350 0.9350 C.ar 1 UNK -0.0436 14 C11 1.4540 0.4330 1.2040 C.ar 1 UNK -0.0081 15 C12 0.7680 -0.7680 1.0590 C.ar 1 UNK 0.0040 16 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 17 C13 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 18 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 19 H 1.3370 2.5930 1.0460 H 1 UNK 0.0631 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 4 9 1 5 5 6 2 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 7 15 ar 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 10 11 ar 14 11 17 1 15 12 13 ar 16 13 19 1 17 13 14 ar 18 14 15 ar 19 16 17 ar 20 17 18 ar @MOLECULE FDBF00725_H_36 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7430 1.7100 -1.8200 C.3 1 UNK 0.0226 2 C1 -4.4140 3.0480 -2.1530 C.3 1 UNK 0.0020 3 C2 -2.6190 1.4290 -2.8230 C.3 1 UNK 0.0020 4 C3 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.1060 5 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 6 C4 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 7 C5 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0544 8 C6 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0629 9 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3257 10 C7 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0857 11 C8 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1357 12 C9 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0167 13 C10 0.8070 1.6350 0.9350 C.ar 1 UNK -0.0068 14 C11 1.4540 0.4330 1.2040 C.ar 1 UNK -0.0449 15 C12 0.7680 -0.7680 1.0590 C.ar 1 UNK -0.0037 16 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 17 C13 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 18 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 19 H 2.5040 0.4200 1.5320 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 4 9 1 5 5 6 2 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 7 15 ar 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 10 11 ar 14 11 17 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 19 1 19 16 17 ar 20 17 18 ar @MOLECULE FDBF00725_H_37 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8790 0.4150 1.6480 C.3 1 UNK 0.0002 2 C1 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.1305 3 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 4 C2 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 5 C3 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0547 6 C4 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0630 7 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3237 8 C5 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0858 9 C6 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1357 10 C7 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0170 11 C8 0.8070 1.6350 0.9350 C.ar 1 UNK -0.0031 12 C9 1.4540 0.4330 1.2040 C.ar 1 UNK -0.0262 13 C10 0.7680 -0.7680 1.0590 C.ar 1 UNK 0.0000 14 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 15 C11 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 16 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 17 H 3.6020 0.3550 0.8220 H 1 UNK 0.0361 @BOND 1 1 17 1 2 1 12 1 3 2 7 1 4 3 4 2 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 13 ar 9 6 7 ar 10 6 10 ar 11 7 8 ar 12 8 9 ar 13 9 15 1 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF00725_H_38 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8790 0.4150 1.6480 C.3 1 UNK 0.0310 2 C1 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.0805 3 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 4 C2 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 5 C3 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0547 6 C4 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0627 7 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3301 8 C5 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0854 9 C6 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1357 10 C7 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0170 11 C8 0.8070 1.6350 0.9350 C.ar 1 UNK -0.0028 12 C9 1.4540 0.4330 1.2040 C.ar 1 UNK -0.0217 13 C10 0.7680 -0.7680 1.0590 C.ar 1 UNK 0.0004 14 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 15 C11 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 16 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 17 H -3.6120 1.6960 -1.3930 H 1 UNK 0.0570 @BOND 1 1 12 1 2 2 17 1 3 2 7 1 4 3 4 2 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 13 ar 9 6 7 ar 10 6 10 ar 11 7 8 ar 12 8 9 ar 13 9 15 1 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF00725_H_39 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8790 0.4150 1.6480 C.3 1 UNK 0.0304 2 C1 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.1305 3 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 4 C2 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 5 C3 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0546 6 C4 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0624 7 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3237 8 C5 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0858 9 C6 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1357 10 C7 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0087 11 C8 0.8070 1.6350 0.9350 C.ar 1 UNK -0.0476 12 C9 1.4540 0.4330 1.2040 C.ar 1 UNK -0.0294 13 C10 0.7680 -0.7680 1.0590 C.ar 1 UNK -0.0002 14 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 15 C11 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 16 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 17 H 1.3370 2.5930 1.0460 H 1 UNK 0.0627 @BOND 1 1 12 1 2 2 7 1 3 3 4 2 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 5 13 ar 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 9 ar 12 9 15 1 13 10 11 ar 14 11 17 1 15 11 12 ar 16 12 13 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF00725_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7920 0.9130 0.6920 C.3 1 UNK 0.1415 2 O 5.5710 1.9020 -0.5640 O.co2 1 UNK -0.2453 3 C1 4.5070 1.0640 -0.6320 C.2 1 UNK 0.3693 4 O1 4.1880 0.4660 -1.6530 O.co2 1 UNK -0.2453 5 O2 -1.0270 3.0550 0.2230 O.2 1 UNK -0.2760 6 C2 -1.0730 1.8300 0.1730 C.2 1 UNK 0.2191 7 N 0.1420 1.1170 0.2600 N.ar 1 UNK -0.2851 8 C3 0.3140 -0.2700 0.2110 C.ar 1 UNK 0.0656 9 C4 1.6820 -0.5350 0.3600 C.ar 1 UNK 0.0138 10 C5 2.3400 0.7090 0.5060 C.ar 1 UNK 0.0026 11 C6 1.3850 1.6930 0.4480 C.ar 1 UNK 0.0406 12 C7 1.6080 3.1540 0.5610 C.3 1 UNK 0.0501 13 C8 2.1380 -1.8700 0.3440 C.ar 1 UNK 0.0012 14 C9 1.2230 -2.9100 0.1760 C.ar 1 UNK 0.0001 15 C10 -0.1300 -2.6380 0.0230 C.ar 1 UNK 0.0015 16 C11 -0.6060 -1.3220 0.0360 C.ar 1 UNK 0.0176 17 H -2.0640 1.3670 0.0530 H 1 UNK 0.1287 @BOND 1 1 3 1 2 1 10 1 3 2 3 ar 4 3 4 ar 5 5 6 2 6 6 17 1 7 6 7 am 8 7 8 ar 9 7 11 ar 10 8 16 ar 11 8 9 ar 12 9 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 1 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF00725_H_40 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8790 0.4150 1.6480 C.3 1 UNK 0.0002 2 C1 -3.7430 1.7100 -1.8200 C.3 1 UNK 0.0226 3 C2 -4.4140 3.0480 -2.1530 C.3 1 UNK 0.0020 4 C3 -2.6190 1.4290 -2.8230 C.3 1 UNK 0.0020 5 C4 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.1060 6 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 7 C5 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 8 C6 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0547 9 C7 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0630 10 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3257 11 C8 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0857 12 C9 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1357 13 C10 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0170 14 C11 0.8070 1.6350 0.9350 C.ar 1 UNK -0.0031 15 C12 1.4540 0.4330 1.2040 C.ar 1 UNK -0.0262 16 C13 0.7680 -0.7680 1.0590 C.ar 1 UNK 0.0000 17 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 18 C14 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 19 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 20 H 3.6020 0.3550 0.8220 H 1 UNK 0.0361 @BOND 1 1 20 1 2 1 15 1 3 2 4 1 4 2 3 1 5 2 5 1 6 5 10 1 7 6 7 2 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 8 16 ar 12 9 10 ar 13 9 13 ar 14 10 11 ar 15 11 12 ar 16 12 18 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 17 18 ar 21 18 19 ar @MOLECULE FDBF00725_H_41 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8790 0.4150 1.6480 C.3 1 UNK 0.0310 2 C1 -3.7430 1.7100 -1.8200 C.3 1 UNK 0.0168 3 C2 -4.4140 3.0480 -2.1530 C.3 1 UNK 0.0016 4 C3 -2.6190 1.4290 -2.8230 C.3 1 UNK 0.0016 5 C4 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.0638 6 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 7 C5 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 8 C6 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0547 9 C7 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0626 10 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3316 11 C8 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0854 12 C9 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1357 13 C10 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0170 14 C11 0.8070 1.6350 0.9350 C.ar 1 UNK -0.0028 15 C12 1.4540 0.4330 1.2040 C.ar 1 UNK -0.0217 16 C13 0.7680 -0.7680 1.0590 C.ar 1 UNK 0.0004 17 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 18 C14 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 19 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 20 H -4.1260 1.7790 0.3620 H 1 UNK 0.0555 @BOND 1 1 15 1 2 2 4 1 3 2 3 1 4 2 5 1 5 5 10 1 6 5 20 1 7 6 7 2 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 8 16 ar 12 9 10 ar 13 9 13 ar 14 10 11 ar 15 11 12 ar 16 12 18 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 17 18 ar 21 18 19 ar @MOLECULE FDBF00725_H_42 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8790 0.4150 1.6480 C.3 1 UNK 0.0304 2 C1 -3.7430 1.7100 -1.8200 C.3 1 UNK 0.0226 3 C2 -4.4140 3.0480 -2.1530 C.3 1 UNK 0.0020 4 C3 -2.6190 1.4290 -2.8230 C.3 1 UNK 0.0020 5 C4 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.1060 6 O -0.7160 -3.1270 0.7310 O.2 1 UNK -0.2862 7 C5 -1.2760 -2.0630 0.4950 C.ar 1 UNK 0.2048 8 C6 -0.5700 -0.7630 0.6410 C.ar 1 UNK 0.0546 9 C7 -1.2510 0.4440 0.3610 C.ar 1 UNK 0.0624 10 N -2.6010 0.4030 -0.0570 N.ar 1 UNK -0.3257 11 C8 -3.2350 -0.8200 -0.1850 C.ar 1 UNK 0.0857 12 C9 -2.6910 -2.0190 0.0520 C.ar 1 UNK 0.1357 13 C10 -0.5280 1.6400 0.5190 C.ar 1 UNK 0.0087 14 C11 0.8070 1.6350 0.9350 C.ar 1 UNK -0.0476 15 C12 1.4540 0.4330 1.2040 C.ar 1 UNK -0.0294 16 C13 0.7680 -0.7680 1.0590 C.ar 1 UNK -0.0002 17 O1 -2.7380 -4.2510 -0.5020 O.co2 1 UNK -0.2404 18 C14 -3.5170 -3.2110 -0.1370 C.2 1 UNK 0.3923 19 O2 -4.7260 -3.2470 0.0150 O.co2 1 UNK -0.2404 20 H 1.3370 2.5930 1.0460 H 1 UNK 0.0627 @BOND 1 1 15 1 2 2 4 1 3 2 3 1 4 2 5 1 5 5 10 1 6 6 7 2 7 7 12 ar 8 7 8 ar 9 8 9 ar 10 8 16 ar 11 9 10 ar 12 9 13 ar 13 10 11 ar 14 11 12 ar 15 12 18 1 16 13 14 ar 17 14 20 1 18 14 15 ar 19 15 16 ar 20 17 18 ar 21 18 19 ar @MOLECULE FDBF00725_H_4 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1460 -2.7270 -0.4860 C.3 1 UNK 0.0856 2 C1 1.6920 -3.7950 0.4010 C.3 1 UNK 0.0245 3 C2 0.2420 -3.4160 0.4810 C.3 1 UNK 0.0245 4 F -2.2160 2.7830 0.3610 F 1 UNK -0.2048 5 C3 -1.3290 1.7900 0.2050 C.ar 1 UNK 0.1326 6 C4 -1.7590 0.4790 0.0260 C.ar 1 UNK -0.0161 7 C5 -0.8290 -0.5520 -0.1380 C.ar 1 UNK 0.0112 8 C6 0.5510 -0.2890 -0.1260 C.ar 1 UNK 0.0625 9 N 1.5280 -1.3110 -0.2910 N.ar 1 UNK -0.3276 10 C7 2.8700 -0.9820 -0.2690 C.ar 1 UNK 0.0857 11 C8 3.3690 0.2490 -0.1020 C.ar 1 UNK 0.1357 12 C9 2.4160 1.3740 0.0770 C.ar 1 UNK 0.2049 13 O 2.8090 2.5240 0.2330 O.2 1 UNK -0.2862 14 C10 0.9660 1.0480 0.0570 C.ar 1 UNK 0.0572 15 C11 0.0340 2.0800 0.2210 C.ar 1 UNK 0.0336 16 O1 5.1620 1.4600 0.6810 O.co2 1 UNK -0.2404 17 C12 4.8230 0.4150 -0.1050 C.2 1 UNK 0.3923 18 O2 5.5980 -0.2900 -0.7260 O.co2 1 UNK -0.2404 19 H -2.8340 0.2500 0.0140 H 1 UNK 0.0653 @BOND 1 1 9 1 2 1 2 1 3 1 3 1 4 2 3 1 5 4 5 1 6 5 6 ar 7 5 15 ar 8 6 7 ar 9 6 19 1 10 7 8 ar 11 8 9 ar 12 8 14 ar 13 9 10 ar 14 10 11 ar 15 11 17 1 16 11 12 ar 17 12 14 ar 18 12 13 2 19 14 15 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF00725_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.2160 2.7830 0.3610 F 1 UNK -0.2042 2 C -1.3290 1.7900 0.2050 C.ar 1 UNK 0.1403 3 C1 -1.7590 0.4790 0.0260 C.ar 1 UNK 0.0311 4 C2 -0.8290 -0.5520 -0.1380 C.ar 1 UNK 0.0194 5 C3 0.5510 -0.2890 -0.1260 C.ar 1 UNK 0.0599 6 N 1.5280 -1.3110 -0.2910 N.ar 1 UNK -0.3517 7 C4 2.8700 -0.9820 -0.2690 C.ar 1 UNK 0.0822 8 C5 3.3690 0.2490 -0.1020 C.ar 1 UNK 0.1355 9 C6 2.4160 1.3740 0.0770 C.ar 1 UNK 0.2049 10 O 2.8090 2.5240 0.2330 O.2 1 UNK -0.2862 11 C7 0.9660 1.0480 0.0570 C.ar 1 UNK 0.0570 12 C8 0.0340 2.0800 0.2210 C.ar 1 UNK 0.0343 13 H 1.2440 -2.3640 -0.4360 H 1 UNK 0.1660 14 O1 5.1620 1.4600 0.6810 O.co2 1 UNK -0.2404 15 C9 4.8230 0.4150 -0.1050 C.2 1 UNK 0.3923 16 O2 5.5980 -0.2900 -0.7260 O.co2 1 UNK -0.2404 @BOND 1 1 2 1 2 2 3 ar 3 2 12 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 11 ar 8 6 13 1 9 6 7 ar 10 7 8 ar 11 8 15 1 12 8 9 ar 13 9 11 ar 14 9 10 2 15 11 12 ar 16 14 15 ar 17 15 16 ar @MOLECULE FDBF00725_H_6 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5810 3.0390 -0.5870 N.3 1 UNK -0.2704 2 C 2.2690 1.8250 -0.0770 C.3 1 UNK 0.0909 3 C1 1.3630 0.5350 -0.3190 C.3 1 UNK 0.1248 4 C2 -0.0230 0.7370 0.3150 C.3 1 UNK 0.0300 5 C3 -0.6650 2.0480 -0.1530 C.3 1 UNK -0.0037 6 C4 0.2830 3.2290 0.0840 C.3 1 UNK 0.0680 7 C5 2.0750 -0.7130 0.1800 C.ar 1 UNK 0.0044 8 C6 3.4760 -0.6960 0.1500 C.ar 1 UNK 0.0116 9 C7 4.3180 0.3650 -0.2400 C.ar 1 UNK -0.0024 10 C8 3.7200 1.6600 -0.6780 C.3 1 UNK 0.0466 11 C9 5.6110 -0.0810 -0.1020 C.ar 1 UNK 0.0716 12 N1 5.5600 -1.3780 0.3670 N.ar 1 UNK -0.3243 13 C10 4.2510 -1.7760 0.5310 C.ar 1 UNK 0.0594 14 C11 3.6710 -2.9650 0.9710 C.ar 1 UNK 0.0172 15 C12 2.2680 -3.0070 0.9980 C.ar 1 UNK 0.0012 16 C13 1.4840 -1.9100 0.6060 C.ar 1 UNK -0.0019 17 C14 6.7240 -2.1920 0.6430 C.3 1 UNK 0.1305 18 C15 2.3810 4.2580 -0.4280 C.3 1 UNK 0.0897 19 O 1.2000 0.3760 -1.7360 O.3 1 UNK -0.3505 20 C16 0.4310 -0.7760 -2.0340 C.3 1 UNK 0.1744 21 H -1.6240 2.2110 0.3600 H 1 UNK 0.0330 @BOND 1 1 18 1 2 1 2 1 3 1 6 1 4 2 10 1 5 2 3 1 6 3 19 1 7 3 7 1 8 3 4 1 9 4 5 1 10 5 6 1 11 5 21 1 12 7 8 ar 13 7 16 ar 14 8 9 ar 15 8 13 ar 16 9 10 1 17 9 11 ar 18 11 12 ar 19 12 13 ar 20 12 17 1 21 13 14 ar 22 14 15 ar 23 15 16 ar 24 19 20 1 @MOLECULE FDBF00725_H_7 23 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8610 1.1990 0.2470 O.3 1 UNK -0.4511 2 C -4.1060 1.2400 0.8050 C.2 1 UNK 0.2950 3 O1 -4.5290 2.1180 1.5410 O.2 1 UNK -0.2546 4 C1 -1.9980 2.2750 0.5600 C.3 1 UNK 0.2094 5 N 1.5810 3.0390 -0.5870 N.3 1 UNK -0.2720 6 C2 2.2690 1.8250 -0.0770 C.3 1 UNK 0.0659 7 C3 1.3630 0.5350 -0.3190 C.3 1 UNK 0.0375 8 C4 -0.0230 0.7370 0.3150 C.3 1 UNK 0.0108 9 C5 -0.6650 2.0480 -0.1530 C.3 1 UNK 0.0602 10 C6 0.2830 3.2290 0.0840 C.3 1 UNK 0.0758 11 C7 2.0750 -0.7130 0.1800 C.ar 1 UNK -0.0200 12 C8 3.4760 -0.6960 0.1500 C.ar 1 UNK 0.0094 13 C9 4.3180 0.3650 -0.2400 C.ar 1 UNK -0.0025 14 C10 3.7200 1.6600 -0.6780 C.3 1 UNK 0.0442 15 C11 5.6110 -0.0810 -0.1020 C.ar 1 UNK 0.0716 16 N1 5.5600 -1.3780 0.3670 N.ar 1 UNK -0.3243 17 C12 4.2510 -1.7760 0.5310 C.ar 1 UNK 0.0594 18 C13 3.6710 -2.9650 0.9710 C.ar 1 UNK 0.0172 19 C14 2.2680 -3.0070 0.9980 C.ar 1 UNK 0.0012 20 C15 1.4840 -1.9100 0.6060 C.ar 1 UNK -0.0041 21 C16 6.7240 -2.1920 0.6430 C.3 1 UNK 0.1305 22 C17 2.3810 4.2580 -0.4280 C.3 1 UNK 0.0896 23 H -4.7010 0.3640 0.5060 H 1 UNK 0.1512 @BOND 1 1 4 1 2 1 2 1 3 2 23 1 4 2 3 2 5 4 9 1 6 5 22 1 7 5 6 1 8 5 10 1 9 6 14 1 10 6 7 1 11 7 11 1 12 7 8 1 13 8 9 1 14 9 10 1 15 11 12 ar 16 11 20 ar 17 12 13 ar 18 12 17 ar 19 13 14 1 20 13 15 ar 21 15 16 ar 22 16 17 ar 23 16 21 1 24 17 18 ar 25 18 19 ar 26 19 20 ar @MOLECULE FDBF00725_H_8 23 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8610 1.1990 0.2470 O.3 1 UNK -0.4409 2 C -4.1060 1.2400 0.8050 C.2 1 UNK 0.4181 3 O1 -4.5290 2.1180 1.5410 O.2 1 UNK -0.2375 4 C1 -1.9980 2.2750 0.5600 C.3 1 UNK 0.2103 5 N 1.5810 3.0390 -0.5870 N.3 1 UNK -0.2723 6 C2 2.2690 1.8250 -0.0770 C.3 1 UNK 0.0619 7 C3 1.3630 0.5350 -0.3190 C.3 1 UNK 0.0140 8 C4 -0.0230 0.7370 0.3150 C.3 1 UNK 0.0065 9 C5 -0.6650 2.0480 -0.1530 C.3 1 UNK 0.0599 10 C6 0.2830 3.2290 0.0840 C.3 1 UNK 0.0758 11 C7 2.0750 -0.7130 0.1800 C.ar 1 UNK -0.0241 12 C8 3.4760 -0.6960 0.1500 C.ar 1 UNK 0.0091 13 C9 4.3180 0.3650 -0.2400 C.ar 1 UNK -0.0026 14 C10 3.7200 1.6600 -0.6780 C.3 1 UNK 0.0438 15 C11 5.6110 -0.0810 -0.1020 C.ar 1 UNK 0.0716 16 N1 5.5600 -1.3780 0.3670 N.ar 1 UNK -0.3243 17 C12 4.2510 -1.7760 0.5310 C.ar 1 UNK 0.0593 18 C13 3.6710 -2.9650 0.9710 C.ar 1 UNK 0.0172 19 C14 2.2680 -3.0070 0.9980 C.ar 1 UNK 0.0011 20 C15 1.4840 -1.9100 0.6060 C.ar 1 UNK -0.0045 21 C16 6.7240 -2.1920 0.6430 C.3 1 UNK 0.1305 22 C17 2.3810 4.2580 -0.4280 C.3 1 UNK 0.0896 23 H 1.2380 0.4130 -1.4050 H 1 UNK 0.0374 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 4 9 1 5 5 22 1 6 5 6 1 7 5 10 1 8 6 14 1 9 6 7 1 10 7 23 1 11 7 11 1 12 7 8 1 13 8 9 1 14 9 10 1 15 11 12 ar 16 11 20 ar 17 12 13 ar 18 12 17 ar 19 13 14 1 20 13 15 ar 21 15 16 ar 22 16 17 ar 23 16 21 1 24 17 18 ar 25 18 19 ar 26 19 20 ar @MOLECULE FDBF00725_H_9 19 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5810 3.0390 -0.5870 N.3 1 UNK -0.2725 2 C 2.2690 1.8250 -0.0770 C.3 1 UNK 0.0619 3 C1 1.3630 0.5350 -0.3190 C.3 1 UNK 0.0139 4 C2 -0.0230 0.7370 0.3150 C.3 1 UNK 0.0028 5 C3 -0.6650 2.0480 -0.1530 C.3 1 UNK 0.0174 6 C4 0.2830 3.2290 0.0840 C.3 1 UNK 0.0721 7 C5 2.0750 -0.7130 0.1800 C.ar 1 UNK -0.0241 8 C6 3.4760 -0.6960 0.1500 C.ar 1 UNK 0.0091 9 C7 4.3180 0.3650 -0.2400 C.ar 1 UNK -0.0026 10 C8 3.7200 1.6600 -0.6780 C.3 1 UNK 0.0438 11 C9 5.6110 -0.0810 -0.1020 C.ar 1 UNK 0.0716 12 N1 5.5600 -1.3780 0.3670 N.ar 1 UNK -0.3243 13 C10 4.2510 -1.7760 0.5310 C.ar 1 UNK 0.0593 14 C11 3.6710 -2.9650 0.9710 C.ar 1 UNK 0.0172 15 C12 2.2680 -3.0070 0.9980 C.ar 1 UNK 0.0011 16 C13 1.4840 -1.9100 0.6060 C.ar 1 UNK -0.0045 17 C14 6.7240 -2.1920 0.6430 C.3 1 UNK 0.1305 18 C15 2.3810 4.2580 -0.4280 C.3 1 UNK 0.0896 19 H 1.2380 0.4130 -1.4050 H 1 UNK 0.0374 @BOND 1 1 18 1 2 1 2 1 3 1 6 1 4 2 10 1 5 2 3 1 6 3 19 1 7 3 7 1 8 3 4 1 9 4 5 1 10 5 6 1 11 7 8 ar 12 7 16 ar 13 8 9 ar 14 8 13 ar 15 9 10 1 16 9 11 ar 17 11 12 ar 18 12 13 ar 19 12 17 1 20 13 14 ar 21 14 15 ar 22 15 16 ar @MOLECULE FDBF00728_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0270 3.0550 0.2230 O.2 1 UNK -0.2614 2 C -1.0730 1.8300 0.1730 C.2 1 UNK 0.3212 3 N 0.1420 1.1170 0.2600 N.ar 1 UNK -0.2743 4 C1 0.3140 -0.2700 0.2110 C.ar 1 UNK 0.0666 5 C2 1.6820 -0.5350 0.3600 C.ar 1 UNK 0.0167 6 C3 2.3400 0.7090 0.5060 C.ar 1 UNK 0.0146 7 C4 1.3850 1.6930 0.4480 C.ar 1 UNK 0.0447 8 C5 1.6080 3.1540 0.5610 C.3 1 UNK 0.0505 9 C6 2.1380 -1.8700 0.3440 C.ar 1 UNK -0.0068 10 C7 1.2230 -2.9100 0.1760 C.ar 1 UNK -0.0450 11 C8 -0.1300 -2.6380 0.0230 C.ar 1 UNK -0.0068 12 C9 -0.6060 -1.3220 0.0360 C.ar 1 UNK 0.0170 13 H 1.5770 -3.9510 0.1630 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 3 4 ar 4 3 7 ar 5 4 12 ar 6 4 5 ar 7 5 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 1 11 9 10 ar 12 10 11 ar 13 10 13 1 14 11 12 ar @MOLECULE FDBF00728_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0270 3.0550 0.2230 O.2 1 UNK -0.2614 2 C -1.0730 1.8300 0.1730 C.2 1 UNK 0.3212 3 N 0.1420 1.1170 0.2600 N.ar 1 UNK -0.2749 4 C1 0.3140 -0.2700 0.2110 C.ar 1 UNK 0.0660 5 C2 1.6820 -0.5350 0.3600 C.ar 1 UNK 0.0095 6 C3 2.3400 0.7090 0.5060 C.ar 1 UNK -0.0315 7 C4 1.3850 1.6930 0.4480 C.ar 1 UNK 0.0370 8 C5 1.6080 3.1540 0.5610 C.3 1 UNK 0.0498 9 C6 2.1380 -1.8700 0.3440 C.ar 1 UNK 0.0009 10 C7 1.2230 -2.9100 0.1760 C.ar 1 UNK 0.0001 11 C8 -0.1300 -2.6380 0.0230 C.ar 1 UNK 0.0015 12 C9 -0.6060 -1.3220 0.0360 C.ar 1 UNK 0.0176 13 H 3.4200 0.8610 0.6440 H 1 UNK 0.0642 @BOND 1 1 2 2 2 2 3 am 3 3 4 ar 4 3 7 ar 5 4 12 ar 6 4 5 ar 7 5 9 ar 8 5 6 ar 9 6 7 ar 10 6 13 1 11 7 8 1 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00728_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0270 3.0550 0.2230 O.2 1 UNK -0.2760 2 C -1.0730 1.8300 0.1730 C.2 1 UNK 0.2191 3 N 0.1420 1.1170 0.2600 N.ar 1 UNK -0.2848 4 C1 0.3140 -0.2700 0.2110 C.ar 1 UNK 0.0659 5 C2 1.6820 -0.5350 0.3600 C.ar 1 UNK 0.0173 6 C3 2.3400 0.7090 0.5060 C.ar 1 UNK 0.0146 7 C4 1.3850 1.6930 0.4480 C.ar 1 UNK 0.0440 8 C5 1.6080 3.1540 0.5610 C.3 1 UNK 0.0504 9 C6 2.1380 -1.8700 0.3440 C.ar 1 UNK 0.0015 10 C7 1.2230 -2.9100 0.1760 C.ar 1 UNK 0.0001 11 C8 -0.1300 -2.6380 0.0230 C.ar 1 UNK 0.0015 12 C9 -0.6060 -1.3220 0.0360 C.ar 1 UNK 0.0176 13 H -2.0640 1.3670 0.0530 H 1 UNK 0.1287 @BOND 1 1 2 2 2 2 13 1 3 2 3 am 4 3 4 ar 5 3 7 ar 6 4 12 ar 7 4 5 ar 8 5 9 ar 9 5 6 ar 10 6 7 ar 11 7 8 1 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00728_H_4 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3180 -1.6590 1.2670 O.2 1 UNK -0.2699 2 C 0.1930 -0.4930 0.9020 C.2 1 UNK 0.2499 3 N 1.2270 0.4670 0.9300 N.am 1 UNK -0.2796 4 C1 1.1080 1.7770 0.2580 C.3 1 UNK 0.0996 5 C2 -0.2780 2.4130 0.4090 C.3 1 UNK 0.0654 6 C3 -1.2840 1.3530 0.1910 C.ar 1 UNK 0.0432 7 N1 -2.5610 1.5450 -0.2460 N.ar 1 UNK -0.3284 8 C4 -3.2140 0.3320 -0.3060 C.ar 1 UNK 0.0598 9 C5 -2.3080 -0.6530 0.1070 C.ar 1 UNK 0.0212 10 C6 -1.0840 0.0100 0.4140 C.ar 1 UNK 0.0666 11 C7 -2.7430 -1.9950 0.1360 C.ar 1 UNK 0.0016 12 C8 -4.0540 -2.3020 -0.2460 C.ar 1 UNK 0.0001 13 C9 -4.9310 -1.2990 -0.6520 C.ar 1 UNK 0.0015 14 C10 -4.5270 0.0380 -0.6900 C.ar 1 UNK 0.0172 15 C11 -3.1430 2.8200 -0.6080 C.3 1 UNK 0.1301 16 C12 2.5530 0.0900 1.3950 C.3 1 UNK 0.0677 17 H 3.1880 -0.2710 0.5730 H 1 UNK 0.0539 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 3 4 1 5 3 16 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 15 1 11 7 8 ar 12 8 14 ar 13 8 9 ar 14 9 11 ar 15 9 10 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 16 17 1 @MOLECULE FDBF00728_H_5 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3180 -1.6590 1.2670 O.2 1 UNK -0.2701 2 C 0.1930 -0.4930 0.9020 C.2 1 UNK 0.2470 3 N 1.2270 0.4670 0.9300 N.am 1 UNK -0.3004 4 C1 1.1080 1.7770 0.2580 C.3 1 UNK 0.0959 5 C2 -0.2780 2.4130 0.4090 C.3 1 UNK 0.0652 6 C3 -1.2840 1.3530 0.1910 C.ar 1 UNK 0.0432 7 N1 -2.5610 1.5450 -0.2460 N.ar 1 UNK -0.3284 8 C4 -3.2140 0.3320 -0.3060 C.ar 1 UNK 0.0598 9 C5 -2.3080 -0.6530 0.1070 C.ar 1 UNK 0.0212 10 C6 -1.0840 0.0100 0.4140 C.ar 1 UNK 0.0664 11 C7 -2.7430 -1.9950 0.1360 C.ar 1 UNK 0.0016 12 C8 -4.0540 -2.3020 -0.2460 C.ar 1 UNK 0.0001 13 C9 -4.9310 -1.2990 -0.6520 C.ar 1 UNK 0.0015 14 C10 -4.5270 0.0380 -0.6900 C.ar 1 UNK 0.0172 15 C11 -3.1430 2.8200 -0.6080 C.3 1 UNK 0.1301 16 H 2.2300 0.1820 1.2820 H 1 UNK 0.1498 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 3 4 1 5 3 16 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 15 1 11 7 8 ar 12 8 14 ar 13 8 9 ar 14 9 11 ar 15 9 10 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar @MOLECULE FDBF00729_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 -1.2360 -0.1070 N.3 1 UNK -0.2744 2 O -0.2690 -2.9960 0.4830 O.3 1 UNK -0.2189 3 C 1.0580 -2.5780 0.7720 C.3 1 UNK 0.1993 4 C1 3.3530 -0.3160 -1.1510 C.3 1 UNK 0.0460 5 C2 3.8340 -2.3720 -0.0050 C.3 1 UNK 0.0719 6 C3 5.2420 -1.9110 0.3330 C.3 1 UNK 0.0187 7 C4 1.5550 -1.7060 -0.3700 C.3 1 UNK 0.1078 8 H 2.6600 0.5360 -1.2240 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 7 1 3 1 5 1 4 2 3 1 5 3 7 1 6 4 8 1 7 5 6 1 @MOLECULE FDBF00729_H_11 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7930 0.5700 -0.3900 C.3 1 UNK 0.1046 2 C1 4.8610 1.4750 -1.2140 C.3 1 UNK 0.0687 3 N 4.2200 0.7370 -0.1250 N.3 1 UNK -0.2953 4 O 2.5440 1.0000 1.9870 O.3 1 UNK -0.2189 5 C2 2.0110 0.2340 0.8970 C.3 1 UNK 0.1991 6 C3 4.5550 2.9670 -1.0960 C.3 1 UNK 0.0185 7 H 4.7040 -0.2410 0.0120 H 1 UNK 0.1233 @BOND 1 1 3 1 2 1 5 1 3 2 6 1 4 2 3 1 5 3 7 1 6 4 5 1 @MOLECULE FDBF00729_H_12 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8630 -0.5640 0.0580 C.3 1 UNK 0.0719 2 C1 2.7930 0.5700 -0.3900 C.3 1 UNK 0.1078 3 C2 6.1560 -0.4090 0.8570 C.3 1 UNK 0.0187 4 C3 4.8610 1.4750 -1.2140 C.3 1 UNK 0.0460 5 N 4.2200 0.7370 -0.1250 N.3 1 UNK -0.2744 6 O 2.5440 1.0000 1.9870 O.3 1 UNK -0.2189 7 C4 2.0110 0.2340 0.8970 C.3 1 UNK 0.1993 8 H 4.6410 2.5490 -1.1290 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 3 1 3 2 5 1 4 2 7 1 5 4 8 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF00729_H_13 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8630 -0.5640 0.0580 C.3 1 UNK 0.0722 2 C1 2.7930 0.5700 -0.3900 C.3 1 UNK 0.1010 3 C2 6.1560 -0.4090 0.8570 C.3 1 UNK 0.0188 4 C3 4.8610 1.4750 -1.2140 C.3 1 UNK 0.0897 5 N 4.2200 0.7370 -0.1250 N.3 1 UNK -0.2696 6 O 2.5440 1.0000 1.9870 O.3 1 UNK -0.2262 7 C4 2.0110 0.2340 0.8970 C.3 1 UNK 0.1466 8 H 0.9360 0.4450 0.7990 H 1 UNK 0.0676 @BOND 1 1 5 1 2 1 3 1 3 2 5 1 4 2 7 1 5 4 5 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF00729_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0070 0.1410 0.7940 C.3 1 UNK -0.0090 2 C1 -2.9440 3.1140 -0.1220 C.3 1 UNK 0.1081 3 C2 -1.6380 2.6580 0.5090 C.3 1 UNK 0.1993 4 O -1.0080 1.7310 -0.3650 O.3 1 UNK -0.2189 5 N -3.8290 1.9740 -0.3590 N.3 1 UNK -0.2696 6 C3 -4.8140 2.2980 -1.3910 C.3 1 UNK 0.0897 7 C4 -4.4980 1.5800 0.8800 C.3 1 UNK 0.0677 8 H -4.1830 -0.5700 0.6360 H 1 UNK 0.0327 @BOND 1 1 8 1 2 1 7 1 3 2 5 1 4 2 3 1 5 3 4 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF00729_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0070 0.1410 0.7940 C.3 1 UNK 0.0188 2 C1 -2.9440 3.1140 -0.1220 C.3 1 UNK 0.1043 3 C2 -1.6380 2.6580 0.5090 C.3 1 UNK 0.1544 4 O -1.0080 1.7310 -0.3650 O.3 1 UNK -0.3805 5 N -3.8290 1.9740 -0.3590 N.3 1 UNK -0.2694 6 C3 -4.8140 2.2980 -1.3910 C.3 1 UNK 0.0897 7 C4 -4.4980 1.5800 0.8800 C.3 1 UNK 0.0723 8 H 0.0920 1.7060 -0.3530 H 1 UNK 0.2105 @BOND 1 1 7 1 2 2 5 1 3 2 3 1 4 3 4 1 5 4 8 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF00729_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.4410 0.6290 0.1590 O.3 1 UNK -0.2192 2 C -4.1930 0.5650 0.8380 C.3 1 UNK 0.1950 3 N -1.7840 0.5220 0.5380 N.3 1 UNK -0.2210 4 C1 -3.0500 0.5160 -0.1810 C.3 1 UNK 0.0840 5 C2 0.6580 0.5290 0.3810 C.3 1 UNK 0.0203 6 C3 -0.6590 0.5340 -0.3890 C.3 1 UNK 0.0884 7 H -3.1330 -0.3670 -0.8310 H 1 UNK 0.0525 @BOND 1 1 2 1 2 2 4 1 3 3 6 1 4 3 4 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF00729_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7640 -3.3270 -0.4840 C.3 1 UNK 0.0888 2 C1 1.0140 -3.6330 -1.9610 C.3 1 UNK 0.0203 3 C2 -0.8630 -2.5240 1.0860 C.3 1 UNK 0.1171 4 O -2.5390 -1.7100 2.6460 O.3 1 UNK -0.2262 5 C3 -2.2940 -2.0040 1.2710 C.3 1 UNK 0.1480 6 N -0.6020 -2.8330 -0.3100 N.3 1 UNK -0.2157 7 H -2.4690 -1.0890 0.6870 H 1 UNK 0.0676 @BOND 1 1 2 1 2 1 6 1 3 3 6 1 4 3 5 1 5 4 5 1 6 5 7 1 @MOLECULE FDBF00729_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9340 -1.8820 -0.4530 C.3 1 UNK 0.1559 2 C1 -1.4920 -1.5350 -0.1190 C.3 1 UNK 0.1203 3 O -3.7760 -1.3660 0.5700 O.3 1 UNK -0.3805 4 C2 0.0770 0.2390 0.2720 C.3 1 UNK 0.0888 5 C3 0.1160 1.6720 0.8050 C.3 1 UNK 0.0203 6 N -1.3130 -0.0940 -0.0520 N.3 1 UNK -0.2154 7 H -4.7900 -1.0610 0.2710 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 3 1 3 2 6 1 4 3 7 1 5 4 6 1 6 4 5 1 @MOLECULE FDBF00729_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.7610 0.1430 -0.7250 C.3 1 UNK 0.0687 2 C1 8.4450 0.7380 0.4940 C.3 1 UNK 0.0185 3 C2 4.0990 0.4650 -0.1460 C.3 1 UNK 0.1991 4 N 6.4060 -0.3120 -0.4020 N.3 1 UNK -0.2953 5 C3 5.5720 0.8070 0.0100 C.3 1 UNK 0.1046 6 O 3.3220 1.5790 0.2830 O.3 1 UNK -0.2189 7 H 6.4410 -1.0810 0.3830 H 1 UNK 0.1233 @BOND 1 1 4 1 2 1 2 1 3 3 5 1 4 3 6 1 5 4 5 1 6 4 7 1 @MOLECULE FDBF00729_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0090 -1.7890 0.0100 C.3 1 UNK 0.0843 2 O -9.3290 -3.8630 0.0370 O.3 1 UNK -0.2188 3 C1 -7.9340 -4.1360 0.0050 C.3 1 UNK 0.2008 4 N -5.7400 -3.0500 -0.0210 N.3 1 UNK -0.2156 5 C2 -7.1780 -2.8180 -0.0060 C.3 1 UNK 0.1242 6 C3 -3.5080 -2.0460 -0.0180 C.3 1 UNK -0.0075 7 H -2.9690 -1.0870 -0.0150 H 1 UNK 0.0327 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 3 5 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF00729_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4500 3.1360 0.3840 C.3 1 UNK 0.1237 2 N 0.5280 2.3870 -0.3860 N.3 1 UNK -0.2209 3 C1 1.8770 2.9140 -0.1590 C.3 1 UNK 0.0511 4 C2 1.9030 4.3770 -0.6040 C.3 1 UNK 0.0142 5 O -2.8150 3.3370 0.9060 O.3 1 UNK -0.2188 6 C3 -1.8640 2.5900 0.1480 C.3 1 UNK 0.2008 7 H 2.6090 2.2960 -0.7000 H 1 UNK 0.0499 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 7 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF00729_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 -1.2360 -0.1070 N.3 1 UNK -0.2953 2 O -0.2690 -2.9960 0.4830 O.3 1 UNK -0.2189 3 C 1.0580 -2.5780 0.7720 C.3 1 UNK 0.1991 4 C1 3.3530 -0.3160 -1.1510 C.3 1 UNK 0.0687 5 C2 2.3900 0.8670 -1.2530 C.3 1 UNK 0.0185 6 C3 1.5550 -1.7060 -0.3700 C.3 1 UNK 0.1046 7 H 3.6060 -2.0890 -0.0300 H 1 UNK 0.1233 @BOND 1 1 4 1 2 1 6 1 3 1 7 1 4 2 3 1 5 3 6 1 6 4 5 1 @MOLECULE FDBF00730_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.4430 0.6300 -0.1500 O.3 1 UNK -0.2189 2 C 4.1960 0.5670 -0.8330 C.3 1 UNK 0.1993 3 N 1.7800 0.5230 -0.5440 N.3 1 UNK -0.2213 4 C1 3.0500 0.5160 0.1830 C.3 1 UNK 0.1053 5 C2 0.6580 0.5290 0.3810 C.3 1 UNK 0.0630 6 C3 3.1640 -0.7230 1.0920 C.3 1 UNK 0.0201 7 C4 3.1040 -2.0440 0.3350 C.3 1 UNK 0.0016 8 H -0.2910 0.5330 -0.1740 H 1 UNK 0.0510 @BOND 1 1 2 1 2 2 4 1 3 3 4 1 4 3 5 1 5 4 6 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF00734_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0500 1.0240 1.0770 C.3 1 UNK 0.1975 2 O 0.4000 0.5480 2.3480 O.3 1 UNK -0.2194 3 O1 -0.6030 -0.0180 -1.8270 O.3 1 UNK -0.4799 4 C1 0.3610 0.8060 -1.3900 C.2 1 UNK 0.3200 5 O2 0.7490 1.7140 -2.1080 O.2 1 UNK -0.2499 6 C2 0.9490 0.5980 -0.0160 C.3 1 UNK 0.1539 7 C3 2.3460 2.6980 0.2820 C.ar 1 UNK -0.0037 8 C4 2.2890 1.3060 0.1630 C.ar 1 UNK -0.0094 9 C5 3.4650 0.5530 0.2090 C.ar 1 UNK -0.0037 10 C6 4.6970 1.1900 0.3730 C.ar 1 UNK -0.0003 11 C7 4.7540 2.5810 0.4900 C.ar 1 UNK -0.0000 12 C8 3.5790 3.3350 0.4450 C.ar 1 UNK -0.0003 13 H -0.8360 -0.8350 -1.1280 H 1 UNK 0.2951 @BOND 1 1 6 1 2 1 2 1 3 3 4 1 4 3 13 1 5 4 5 2 6 4 6 1 7 6 8 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF00734_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0400 0.8040 0.1280 O.3 1 UNK -0.4799 2 C 0.1120 0.1230 0.1590 C.2 1 UNK 0.3200 3 O1 0.1870 -1.0790 0.3620 O.2 1 UNK -0.2499 4 C1 1.3360 0.9650 -0.0720 C.3 1 UNK 0.1539 5 C2 1.3140 1.5540 -1.4960 C.3 1 UNK 0.1975 6 O2 2.3880 2.4860 -1.6490 O.3 1 UNK -0.2194 7 C3 2.6260 0.1810 0.1630 C.ar 1 UNK -0.0094 8 C4 3.4200 0.4760 1.2730 C.ar 1 UNK -0.0037 9 C5 4.6010 -0.2370 1.4980 C.ar 1 UNK -0.0003 10 C6 4.9880 -1.2440 0.6100 C.ar 1 UNK -0.0000 11 C7 4.1950 -1.5390 -0.5010 C.ar 1 UNK -0.0003 12 C8 3.0140 -0.8260 -0.7260 C.ar 1 UNK -0.0037 13 H -1.9200 0.1600 0.2730 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 13 1 3 2 4 1 4 2 3 2 5 4 5 1 6 4 7 1 7 5 6 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF00738_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2964 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1464 3 C1 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0385 4 C2 -0.7160 2.7300 -1.0690 C.3 1 UNK 0.0642 5 C3 -1.5770 3.3840 -2.1380 C.3 1 UNK 0.0082 6 H 0.1830 0.8680 0.7530 H 1 UNK 0.0392 @BOND 1 1 2 2 2 2 4 1 3 2 3 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF00738_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5390 0.1730 0.5220 C.3 1 UNK 0.0600 2 C1 2.7660 -0.2290 -0.7390 C.3 1 UNK -0.0186 3 O 5.5330 0.2650 -0.8430 O.2 1 UNK -0.2961 4 C2 5.0160 0.4150 0.2630 C.2 1 UNK 0.1508 5 C3 5.8350 0.8530 1.4500 C.3 1 UNK 0.0722 6 H 1.6970 -0.3920 -0.5390 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 4 1 3 2 6 1 4 3 4 2 5 4 5 1 @MOLECULE FDBF00741_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.3000 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1333 3 C1 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0865 4 C2 -1.7770 -0.1130 0.3500 C.ar 1 UNK -0.0151 5 C3 -2.4940 -0.8250 -0.5620 C.ar 1 UNK -0.0039 6 C4 -3.7910 -1.1990 -0.2090 C.ar 1 UNK -0.0003 7 C5 -4.3040 -0.8420 1.0370 C.ar 1 UNK -0.0000 8 C6 -3.5220 -0.1110 1.9310 C.ar 1 UNK -0.0003 9 C7 -2.2250 0.2630 1.5790 C.ar 1 UNK -0.0039 10 H -0.6640 2.3090 -1.1350 H 1 UNK 0.1036 @BOND 1 1 2 2 2 2 10 1 3 2 3 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00741_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2883 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.2071 3 C1 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0652 4 C2 -1.7770 -0.1130 0.3500 C.ar 1 UNK -0.0191 5 C3 -2.4940 -0.8250 -0.5620 C.ar 1 UNK -0.0042 6 C4 -3.7910 -1.1990 -0.2090 C.ar 1 UNK -0.0003 7 C5 -4.3040 -0.8420 1.0370 C.ar 1 UNK -0.0000 8 C6 -3.5220 -0.1110 1.9310 C.ar 1 UNK -0.0003 9 C7 -2.2250 0.2630 1.5790 C.ar 1 UNK -0.0042 10 H 0.1830 0.8680 0.7530 H 1 UNK 0.0441 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 3 10 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00741_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2883 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.2071 3 C1 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0652 4 C2 -1.7770 -0.1130 0.3500 C.ar 1 UNK -0.0191 5 C3 -2.4940 -0.8250 -0.5620 C.ar 1 UNK -0.0042 6 C4 -3.7910 -1.1990 -0.2090 C.ar 1 UNK -0.0003 7 C5 -4.3040 -0.8420 1.0370 C.ar 1 UNK -0.0000 8 C6 -3.5220 -0.1110 1.9310 C.ar 1 UNK -0.0003 9 C7 -2.2250 0.2630 1.5790 C.ar 1 UNK -0.0042 10 H 0.2800 -0.5910 -0.2490 H 1 UNK 0.0441 @BOND 1 1 2 2 2 2 3 1 3 3 10 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00741_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.3000 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1326 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK 0.0122 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0759 5 C3 -1.7770 -0.1130 0.3500 C.ar 1 UNK -0.0158 6 C4 -2.4940 -0.8250 -0.5620 C.ar 1 UNK -0.0039 7 C5 -3.7910 -1.1990 -0.2090 C.ar 1 UNK -0.0003 8 C6 -4.3040 -0.8420 1.0370 C.ar 1 UNK -0.0000 9 C7 -3.5220 -0.1110 1.9310 C.ar 1 UNK -0.0003 10 C8 -2.2250 0.2630 1.5790 C.ar 1 UNK -0.0039 11 H -0.6640 2.3090 -1.1350 H 1 UNK 0.1036 @BOND 1 1 2 2 2 2 11 1 3 2 4 1 4 3 4 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00741_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2880 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.2110 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK -0.0142 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0829 5 C3 -1.7770 -0.1130 0.3500 C.ar 1 UNK -0.0154 6 C4 -2.4940 -0.8250 -0.5620 C.ar 1 UNK -0.0039 7 C5 -3.7910 -1.1990 -0.2090 C.ar 1 UNK -0.0003 8 C6 -4.3040 -0.8420 1.0370 C.ar 1 UNK -0.0000 9 C7 -3.5220 -0.1110 1.9310 C.ar 1 UNK -0.0003 10 C8 -2.2250 0.2630 1.5790 C.ar 1 UNK -0.0039 11 H 1.4080 1.5030 0.8850 H 1 UNK 0.0320 @BOND 1 1 2 2 2 2 4 1 3 3 4 1 4 3 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00741_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2883 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.2066 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK 0.0079 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0585 5 C3 -1.7770 -0.1130 0.3500 C.ar 1 UNK -0.0195 6 C4 -2.4940 -0.8250 -0.5620 C.ar 1 UNK -0.0042 7 C5 -3.7910 -1.1990 -0.2090 C.ar 1 UNK -0.0003 8 C6 -4.3040 -0.8420 1.0370 C.ar 1 UNK -0.0000 9 C7 -3.5220 -0.1110 1.9310 C.ar 1 UNK -0.0003 10 C8 -2.2250 0.2630 1.5790 C.ar 1 UNK -0.0042 11 H 0.2800 -0.5910 -0.2490 H 1 UNK 0.0437 @BOND 1 1 2 2 2 2 4 1 3 3 4 1 4 4 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00741_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.3000 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1326 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK 0.0122 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0759 5 C3 0.5290 -0.9620 -0.3340 C.ar 1 UNK -0.0158 6 C4 0.2150 -2.1050 0.3400 C.ar 1 UNK -0.0039 7 C5 0.9810 -3.2420 0.0810 C.ar 1 UNK -0.0003 8 C6 2.0260 -3.1830 -0.8400 C.ar 1 UNK -0.0000 9 C7 2.3060 -1.9880 -1.5030 C.ar 1 UNK -0.0003 10 C8 1.5400 -0.8510 -1.2440 C.ar 1 UNK -0.0039 11 H -0.6640 2.3090 -1.1350 H 1 UNK 0.1036 @BOND 1 1 2 2 2 2 11 1 3 2 4 1 4 3 4 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00741_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2880 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.2110 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK -0.0142 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0829 5 C3 0.5290 -0.9620 -0.3340 C.ar 1 UNK -0.0154 6 C4 0.2150 -2.1050 0.3400 C.ar 1 UNK -0.0039 7 C5 0.9810 -3.2420 0.0810 C.ar 1 UNK -0.0003 8 C6 2.0260 -3.1830 -0.8400 C.ar 1 UNK -0.0000 9 C7 2.3060 -1.9880 -1.5030 C.ar 1 UNK -0.0003 10 C8 1.5400 -0.8510 -1.2440 C.ar 1 UNK -0.0039 11 H 1.4080 1.5030 0.8850 H 1 UNK 0.0320 @BOND 1 1 2 2 2 2 4 1 3 3 4 1 4 3 11 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00741_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2883 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.2066 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK 0.0079 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0585 5 C3 0.5290 -0.9620 -0.3340 C.ar 1 UNK -0.0195 6 C4 0.2150 -2.1050 0.3400 C.ar 1 UNK -0.0042 7 C5 0.9810 -3.2420 0.0810 C.ar 1 UNK -0.0003 8 C6 2.0260 -3.1830 -0.8400 C.ar 1 UNK -0.0000 9 C7 2.3060 -1.9880 -1.5030 C.ar 1 UNK -0.0003 10 C8 1.5400 -0.8510 -1.2440 C.ar 1 UNK -0.0042 11 H -1.3470 0.0110 0.2330 H 1 UNK 0.0437 @BOND 1 1 2 2 2 2 4 1 3 3 4 1 4 4 5 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00742_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.3004 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1290 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK 0.0074 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0603 5 C3 1.8200 1.6630 0.7980 C.3 1 UNK 0.0004 6 C4 2.3220 2.5070 1.9730 C.3 1 UNK 0.0000 7 H -0.6640 2.3090 -1.1350 H 1 UNK 0.1033 @BOND 1 1 2 2 2 2 7 1 3 2 4 1 4 3 4 1 5 3 5 1 6 5 6 1 @MOLECULE FDBF00742_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2887 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.2027 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK 0.0035 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0428 5 C3 1.8200 1.6630 0.7980 C.3 1 UNK 0.0001 6 C4 2.3220 2.5070 1.9730 C.3 1 UNK 0.0000 7 H -1.3470 0.0110 0.2330 H 1 UNK 0.0395 @BOND 1 1 2 2 2 2 4 1 3 3 4 1 4 3 5 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF00742_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2883 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.2074 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK 0.0040 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0719 5 C3 1.8200 1.6630 0.7980 C.3 1 UNK -0.0220 6 C4 2.3220 2.5070 1.9730 C.3 1 UNK -0.0045 7 H 2.5410 0.8520 0.6220 H 1 UNK 0.0316 @BOND 1 1 2 2 2 2 4 1 3 3 4 1 4 3 5 1 5 5 7 1 6 5 6 1 @MOLECULE FDBF00743_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2961 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1503 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK -0.0186 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0600 5 C3 -0.7160 2.7300 -1.0690 C.3 1 UNK 0.0645 6 C4 -1.5770 3.3840 -2.1380 C.3 1 UNK 0.0082 7 H 1.4080 1.5030 0.8850 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 5 1 3 2 4 1 4 3 4 1 5 3 7 1 6 5 6 1 @MOLECULE FDBF00743_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2964 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1463 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK 0.0032 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0355 5 C3 -0.7160 2.7300 -1.0690 C.3 1 UNK 0.0642 6 C4 -1.5770 3.3840 -2.1380 C.3 1 UNK 0.0082 7 H -1.3470 0.0110 0.2330 H 1 UNK 0.0390 @BOND 1 1 2 2 2 2 5 1 3 2 4 1 4 3 4 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF00744_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2961 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1503 3 C1 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0579 4 C2 -1.7770 -0.1130 0.3500 C.ar 1 UNK -0.0195 5 C3 -2.4940 -0.8250 -0.5620 C.ar 1 UNK -0.0042 6 C4 -3.7910 -1.1990 -0.2090 C.ar 1 UNK -0.0003 7 C5 -4.3040 -0.8420 1.0370 C.ar 1 UNK -0.0000 8 C6 -3.5220 -0.1110 1.9310 C.ar 1 UNK -0.0003 9 C7 -2.2250 0.2630 1.5790 C.ar 1 UNK -0.0042 10 C8 -0.7160 2.7300 -1.0690 C.3 1 UNK 0.0645 11 C9 -1.5770 3.3840 -2.1380 C.3 1 UNK 0.0082 12 H 0.1830 0.8680 0.7530 H 1 UNK 0.0437 @BOND 1 1 2 2 2 2 10 1 3 2 3 1 4 3 4 1 5 3 12 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF00744_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2961 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1503 3 C1 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0579 4 C2 -1.7770 -0.1130 0.3500 C.ar 1 UNK -0.0195 5 C3 -2.4940 -0.8250 -0.5620 C.ar 1 UNK -0.0042 6 C4 -3.7910 -1.1990 -0.2090 C.ar 1 UNK -0.0003 7 C5 -4.3040 -0.8420 1.0370 C.ar 1 UNK -0.0000 8 C6 -3.5220 -0.1110 1.9310 C.ar 1 UNK -0.0003 9 C7 -2.2250 0.2630 1.5790 C.ar 1 UNK -0.0042 10 C8 -0.7160 2.7300 -1.0690 C.3 1 UNK 0.0645 11 C9 -1.5770 3.3840 -2.1380 C.3 1 UNK 0.0082 12 H 0.2800 -0.5910 -0.2490 H 1 UNK 0.0437 @BOND 1 1 2 2 2 2 10 1 3 2 3 1 4 3 12 1 5 3 4 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF00746_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8490 1.1090 0.3460 C.3 1 UNK 0.1148 2 C1 0.1140 -0.8950 -0.1920 C.ar 1 UNK 0.1381 3 C2 0.6500 -0.1460 -1.2340 C.ar 1 UNK 0.0366 4 C3 1.8700 0.5080 -1.0580 C.ar 1 UNK -0.0007 5 C4 2.5460 0.4090 0.1580 C.ar 1 UNK -0.0128 6 C5 2.0020 -0.3440 1.1980 C.ar 1 UNK -0.0007 7 C6 0.7820 -0.9980 1.0230 C.ar 1 UNK 0.0366 8 C7 -1.8900 -1.7110 0.7950 C.3 1 UNK 0.1805 9 O 4.9780 -0.8560 -0.5230 O.2 1 UNK -0.2713 10 C8 5.0570 0.2710 -0.0400 C.2 1 UNK 0.2652 11 N 6.2520 0.9130 0.2040 N.am 1 UNK -0.0875 12 O1 -1.0830 -1.5380 -0.3660 O.3 1 UNK -0.4799 13 H -2.9490 -1.7030 0.4950 H 1 UNK 0.0811 @BOND 1 1 10 1 2 1 5 1 3 2 3 ar 4 2 12 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 12 1 11 8 13 1 12 9 10 2 13 10 11 am @MOLECULE FDBF00747_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.4880 1.5810 2.0510 O.3 1 UNK -0.3523 2 C 10.2270 2.8640 2.6290 C.3 1 UNK 0.1740 3 Cl 11.7120 -1.1660 2.5460 Cl 1 UNK -0.1124 4 C1 10.0420 -0.8000 2.1010 C.3 1 UNK 0.1069 5 C2 9.6420 0.5880 2.6450 C.3 1 UNK 0.1299 6 C3 8.1680 0.8880 2.3030 C.3 1 UNK 0.0266 7 C4 7.2530 -0.2220 2.8570 C.3 1 UNK -0.0200 8 C5 7.6520 -1.5940 2.2810 C.3 1 UNK -0.0028 9 C6 9.1130 -1.8950 2.6640 C.3 1 UNK 0.0184 10 H 6.1780 -0.0490 2.6990 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 5 1 3 3 4 1 4 4 5 1 5 4 9 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF00748_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7830 0.0140 2.6410 C.2 1 UNK -0.0389 2 C1 5.2190 0.7710 1.6940 C.2 1 UNK -0.0711 3 C2 3.7230 0.8750 1.6330 C.3 1 UNK 0.0216 4 O 10.4880 1.5810 2.0510 O.3 1 UNK -0.3523 5 C3 10.2270 2.8640 2.6290 C.3 1 UNK 0.1740 6 Cl 11.7120 -1.1660 2.5460 Cl 1 UNK -0.1124 7 C4 10.0420 -0.8000 2.1010 C.3 1 UNK 0.1070 8 C5 9.6420 0.5880 2.6450 C.3 1 UNK 0.1306 9 C6 8.1680 0.8880 2.3030 C.3 1 UNK 0.0351 10 C7 7.2530 -0.2220 2.8570 C.3 1 UNK 0.0236 11 C8 7.6520 -1.5940 2.2810 C.3 1 UNK 0.0057 12 C9 9.1130 -1.8950 2.6640 C.3 1 UNK 0.0191 13 H 5.7800 1.3420 0.9390 H 1 UNK 0.0581 @BOND 1 1 2 2 2 1 10 1 3 2 13 1 4 2 3 1 5 4 5 1 6 4 8 1 7 6 7 1 8 7 8 1 9 7 12 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF00749_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 11.7120 -1.1660 2.5460 Cl 1 UNK -0.1150 2 C 10.0420 -0.8000 2.1010 C.3 1 UNK 0.0799 3 C1 9.6420 0.5880 2.6450 C.3 1 UNK 0.0159 4 C2 8.1680 0.8880 2.3030 C.3 1 UNK -0.0030 5 C3 7.2530 -0.2220 2.8570 C.3 1 UNK -0.0224 6 C4 7.6520 -1.5940 2.2810 C.3 1 UNK -0.0030 7 C5 9.1130 -1.8950 2.6640 C.3 1 UNK 0.0159 8 H 6.1780 -0.0490 2.6990 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 8 1 8 6 7 1 @MOLECULE FDBF00749_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 11.7120 -1.1660 2.5460 Cl 1 UNK -0.1153 2 C 10.0420 -0.8000 2.1010 C.3 1 UNK 0.0760 3 C1 9.6420 0.5880 2.6450 C.3 1 UNK -0.0073 4 C2 8.1680 0.8880 2.3030 C.3 1 UNK -0.0030 5 C3 7.2530 -0.2220 2.8570 C.3 1 UNK -0.0002 6 C4 7.6520 -1.5940 2.2810 C.3 1 UNK 0.0012 7 C5 9.1130 -1.8950 2.6640 C.3 1 UNK 0.0159 8 H 10.2920 1.3500 2.1890 H 1 UNK 0.0328 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF00750_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6800 -1.1960 -0.9110 O.3 1 UNK -0.4720 2 C 6.2570 -2.2510 -0.1450 C.3 1 UNK 0.2524 3 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2526 4 C1 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0356 5 C2 3.4640 -0.6380 -0.2170 C.ar 1 UNK 0.0216 6 C3 4.8250 -0.3550 -0.2620 C.ar 1 UNK 0.1330 7 C4 5.3120 0.7890 0.3600 C.ar 1 UNK 0.0309 8 C5 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0968 9 C6 6.7600 1.1360 0.3410 C.3 1 UNK 0.0358 10 C7 2.9170 -1.8600 -0.8760 C.3 1 UNK 0.0351 11 H 1.5640 0.0630 0.5160 H 1 UNK 0.0834 @BOND 1 1 6 1 2 1 2 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 4 11 1 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 9 1 11 7 8 ar @MOLECULE FDBF00751_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.1750 -0.0820 0.1900 O.3 1 UNK -0.4714 2 C -7.6180 1.1130 -0.4500 C.3 1 UNK 0.2525 3 N -2.5020 1.0080 -0.7860 N.ar 1 UNK -0.2332 4 C1 -1.3970 0.2740 -0.4570 C.ar 1 UNK 0.1174 5 N1 -1.7120 -0.8270 0.1880 N.ar 1 UNK -0.2333 6 C2 -3.0850 -0.8050 0.2820 C.ar 1 UNK 0.1001 7 C3 -3.6040 0.3370 -0.3220 C.ar 1 UNK 0.1029 8 C4 -4.9690 0.6220 -0.3770 C.ar 1 UNK 0.0575 9 C5 -5.8310 -0.3080 0.2140 C.ar 1 UNK 0.1403 10 C6 -5.3400 -1.4630 0.8280 C.ar 1 UNK 0.0385 11 C7 -3.9650 -1.7280 0.8710 C.ar 1 UNK 0.0238 12 H -0.3660 0.5690 -0.7000 H 1 UNK 0.1047 @BOND 1 1 2 1 2 1 9 1 3 3 4 ar 4 3 7 ar 5 4 12 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF00752_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2488 2 C 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0548 3 C1 3.4640 -0.6380 -0.2170 C.ar 1 UNK -0.0163 4 C2 4.8250 -0.3550 -0.2620 C.ar 1 UNK -0.0503 5 C3 5.3120 0.7890 0.3600 C.ar 1 UNK -0.0107 6 C4 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0935 7 C5 6.7600 1.1360 0.3410 C.3 1 UNK 0.0320 8 C6 2.9170 -1.8600 -0.8760 C.3 1 UNK 0.0316 9 C7 1.1690 -0.0050 0.5380 C.3 1 UNK 0.0517 10 H 5.5150 -1.0330 -0.7860 H 1 UNK 0.0625 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 9 1 5 3 8 1 6 3 4 ar 7 4 10 1 8 4 5 ar 9 5 7 1 10 5 6 ar @MOLECULE FDBF00752_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2491 2 C 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0508 3 C1 3.4640 -0.6380 -0.2170 C.ar 1 UNK -0.0089 4 C2 4.8250 -0.3550 -0.2620 C.ar 1 UNK -0.0058 5 C3 5.3120 0.7890 0.3600 C.ar 1 UNK -0.0030 6 C4 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0941 7 C5 6.7600 1.1360 0.3410 C.3 1 UNK 0.0326 8 C6 2.9170 -1.8600 -0.8760 C.3 1 UNK 0.0322 9 C7 1.1690 -0.0050 0.5380 C.3 1 UNK 0.0194 10 H 0.6310 0.4540 -0.3040 H 1 UNK 0.0377 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 9 1 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar 10 9 10 1 @MOLECULE FDBF00753_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2800 0.7530 -0.8520 S.3 1 UNK -0.0414 2 O 0.4070 2.2560 -0.6950 O.3 1 UNK -0.1643 3 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2479 4 C 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0671 5 C1 3.4640 -0.6380 -0.2170 C.ar 1 UNK -0.0077 6 C2 4.8250 -0.3550 -0.2620 C.ar 1 UNK -0.0058 7 C3 5.3120 0.7890 0.3600 C.ar 1 UNK -0.0030 8 C4 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0942 9 C5 6.7600 1.1360 0.3410 C.3 1 UNK 0.0326 10 C6 2.9170 -1.8600 -0.8760 C.3 1 UNK 0.0323 11 C7 1.1690 -0.0050 0.5380 C.3 1 UNK 0.1193 12 H -0.7510 0.4590 -0.6090 H 1 UNK 0.1245 @BOND 1 1 2 1 2 1 12 1 3 1 11 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 4 11 1 8 5 10 1 9 5 6 ar 10 6 7 ar 11 7 9 1 12 7 8 ar @MOLECULE FDBF00753_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2800 0.7530 -0.8520 S.3 1 UNK -0.0414 2 O 0.4070 2.2560 -0.6950 O.3 1 UNK -0.1643 3 O1 5.6800 -1.1960 -0.9110 O.3 1 UNK -0.4720 4 C 6.2570 -2.2510 -0.1450 C.3 1 UNK 0.2524 5 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2477 6 C1 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0700 7 C2 3.4640 -0.6380 -0.2170 C.ar 1 UNK 0.0263 8 C3 4.8250 -0.3550 -0.2620 C.ar 1 UNK 0.1333 9 C4 5.3120 0.7890 0.3600 C.ar 1 UNK 0.0309 10 C5 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0972 11 C6 6.7600 1.1360 0.3410 C.3 1 UNK 0.0358 12 C7 2.9170 -1.8600 -0.8760 C.3 1 UNK 0.0355 13 C8 1.1690 -0.0050 0.5380 C.3 1 UNK 0.1194 14 H -0.7510 0.4590 -0.6090 H 1 UNK 0.1245 @BOND 1 1 2 1 2 1 14 1 3 1 13 1 4 3 8 1 5 3 4 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 6 13 1 10 7 12 1 11 7 8 ar 12 8 9 ar 13 9 11 1 14 9 10 ar @MOLECULE FDBF00753_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2479 2 C 2.6470 0.2480 0.4570 C.ar 1 UNK 0.0678 3 C1 3.4650 -0.6390 -0.2160 C.ar 1 UNK -0.0153 4 C2 4.8250 -0.3560 -0.2620 C.ar 1 UNK -0.0503 5 C3 5.3120 0.7890 0.3590 C.ar 1 UNK -0.0107 6 C4 4.4040 1.6120 1.0070 C.ar 1 UNK 0.0936 7 C5 6.7600 1.1370 0.3380 C.3 1 UNK 0.0320 8 C6 2.9180 -1.8610 -0.8740 C.3 1 UNK 0.0316 9 C7 1.1690 -0.0050 0.5390 C.3 1 UNK 0.1354 10 S 0.2800 0.7530 -0.8510 S.3 1 UNK 0.0500 11 O 0.4080 2.2560 -0.6930 O.3 1 UNK -0.1485 12 H 5.5140 -1.0330 -0.7870 H 1 UNK 0.0625 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 9 1 5 3 8 1 6 3 4 ar 7 4 12 1 8 4 5 ar 9 5 7 1 10 5 6 ar 11 9 10 1 12 10 11 1 @MOLECULE FDBF00754_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6800 -1.1960 -0.9110 O.3 1 UNK -0.4720 2 C 6.2570 -2.2510 -0.1450 C.3 1 UNK 0.2524 3 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2489 4 C1 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0537 5 C2 3.4640 -0.6380 -0.2170 C.ar 1 UNK 0.0251 6 C3 4.8250 -0.3550 -0.2620 C.ar 1 UNK 0.1333 7 C4 5.3120 0.7890 0.3600 C.ar 1 UNK 0.0309 8 C5 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0971 9 C6 6.7600 1.1360 0.3410 C.3 1 UNK 0.0358 10 C7 2.9170 -1.8600 -0.8760 C.3 1 UNK 0.0354 11 C8 1.1690 -0.0050 0.5380 C.3 1 UNK 0.0195 12 H 0.6310 0.4540 -0.3040 H 1 UNK 0.0377 @BOND 1 1 6 1 2 1 2 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 4 11 1 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 9 1 11 7 8 ar 12 11 12 1 @MOLECULE FDBF00755_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2800 0.7530 -0.8520 S.3 1 UNK 0.0115 2 O 0.4070 2.2560 -0.6950 O.3 1 UNK -0.1574 3 O1 -7.1750 -0.0820 0.1900 O.3 1 UNK -0.4714 4 C -7.6180 1.1130 -0.4500 C.3 1 UNK 0.2525 5 N -2.5020 1.0080 -0.7860 N.ar 1 UNK -0.2187 6 C1 -1.3970 0.2740 -0.4570 C.ar 1 UNK 0.2046 7 N1 -1.7120 -0.8270 0.1880 N.ar 1 UNK -0.2188 8 C2 -3.0850 -0.8050 0.2820 C.ar 1 UNK 0.1013 9 C3 -3.6040 0.3370 -0.3220 C.ar 1 UNK 0.1041 10 C4 -4.9690 0.6220 -0.3770 C.ar 1 UNK 0.0576 11 C5 -5.8310 -0.3080 0.2140 C.ar 1 UNK 0.1403 12 C6 -5.3400 -1.4630 0.8280 C.ar 1 UNK 0.0385 13 C7 -3.9650 -1.7280 0.8710 C.ar 1 UNK 0.0238 14 H 0.8190 0.2940 -0.0100 H 1 UNK 0.1319 @BOND 1 1 2 1 2 1 6 1 3 1 14 1 4 3 4 1 5 3 11 1 6 5 6 ar 7 5 9 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00755_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2800 0.7530 -0.8520 S.3 1 UNK 0.0309 2 O 0.4070 2.2560 -0.6950 O.3 1 UNK -0.1538 3 O1 -7.1750 -0.0820 0.1900 O.3 1 UNK -0.4714 4 C -7.6180 1.1130 -0.4500 C.3 1 UNK 0.2525 5 N -2.5020 1.0080 -0.7860 N.ar 1 UNK -0.2184 6 C1 -1.3970 0.2740 -0.4570 C.ar 1 UNK 0.2078 7 N1 -1.7120 -0.8270 0.1880 N.ar 1 UNK -0.2185 8 C2 -3.0850 -0.8050 0.2820 C.ar 1 UNK 0.1013 9 C3 -3.6040 0.3370 -0.3220 C.ar 1 UNK 0.1041 10 C4 -4.9690 0.6220 -0.3770 C.ar 1 UNK 0.0576 11 C5 -5.8310 -0.3080 0.2140 C.ar 1 UNK 0.1403 12 C6 -5.3400 -1.4630 0.8280 C.ar 1 UNK 0.0385 13 C7 -3.9650 -1.7280 0.8710 C.ar 1 UNK 0.0238 14 C8 1.1690 -0.0050 0.5380 C.3 1 UNK 0.0598 15 H 2.2520 0.1810 0.4780 H 1 UNK 0.0454 @BOND 1 1 2 1 2 1 6 1 3 1 14 1 4 3 4 1 5 3 11 1 6 5 6 ar 7 5 9 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF00756_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2430 2 C 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0940 3 C1 3.4640 -0.6380 -0.2170 C.ar 1 UNK -0.0107 4 C2 4.8250 -0.3550 -0.2620 C.ar 1 UNK -0.0500 5 C3 5.3120 0.7890 0.3600 C.ar 1 UNK -0.0107 6 C4 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0940 7 C5 6.7600 1.1360 0.3410 C.3 1 UNK 0.0320 8 C6 2.9170 -1.8600 -0.8760 C.3 1 UNK 0.0320 9 H 5.5150 -1.0330 -0.7860 H 1 UNK 0.0625 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 7 1 9 5 6 ar @MOLECULE FDBF00756_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0760 1.3690 1.0720 N.ar 1 UNK -0.2528 2 C 2.6470 0.2490 0.4560 C.ar 1 UNK 0.0327 3 C1 3.4640 -0.6380 -0.2170 C.ar 1 UNK -0.0124 4 C2 4.8250 -0.3550 -0.2620 C.ar 1 UNK -0.0061 5 C3 5.3120 0.7890 0.3600 C.ar 1 UNK -0.0030 6 C4 4.4040 1.6110 1.0080 C.ar 1 UNK 0.0938 7 C5 6.7600 1.1360 0.3410 C.3 1 UNK 0.0326 8 C6 2.9170 -1.8600 -0.8760 C.3 1 UNK 0.0319 9 H 1.5640 0.0630 0.5160 H 1 UNK 0.0833 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 9 1 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar @MOLECULE FDBF00756_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.2 1 UNK -0.3737 2 N -1.0180 2.0720 0.1010 N.2 1 UNK -0.0914 3 C -1.6810 0.9580 0.2190 C.2 1 UNK 0.0763 4 N1 -4.9960 2.1270 -1.0430 N.ar 1 UNK -0.2423 5 C1 -3.7010 2.0770 -0.6590 C.ar 1 UNK 0.0998 6 C2 -3.1210 0.9370 -0.1870 C.ar 1 UNK 0.0320 7 C3 -3.8340 -0.2260 -0.0780 C.ar 1 UNK 0.0041 8 C4 -5.1700 -0.2140 -0.4630 C.ar 1 UNK 0.0207 9 C5 -5.6990 0.9770 -0.9340 C.ar 1 UNK 0.0989 10 C6 0.9620 3.1900 0.3140 C.3 1 UNK 0.2885 11 H -1.2320 0.0270 0.5980 H 1 UNK 0.0869 @BOND 1 1 2 1 2 1 10 1 3 2 3 2 4 3 6 1 5 3 11 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00756_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.2 1 UNK -0.3779 2 N -1.0180 2.0720 0.1010 N.2 1 UNK -0.0915 3 C -1.6810 0.9580 0.2190 C.2 1 UNK 0.0763 4 N1 -4.9960 2.1270 -1.0430 N.ar 1 UNK -0.2423 5 C1 -3.7010 2.0770 -0.6590 C.ar 1 UNK 0.0998 6 C2 -3.1210 0.9370 -0.1870 C.ar 1 UNK 0.0320 7 C3 -3.8340 -0.2260 -0.0780 C.ar 1 UNK 0.0041 8 C4 -5.1700 -0.2140 -0.4630 C.ar 1 UNK 0.0207 9 C5 -5.6990 0.9770 -0.9340 C.ar 1 UNK 0.0989 10 C6 2.4300 3.0860 0.7100 C.3 1 UNK 0.0543 11 C7 0.9620 3.1900 0.3140 C.3 1 UNK 0.2386 12 H -1.2320 0.0270 0.5980 H 1 UNK 0.0869 @BOND 1 1 2 1 2 1 11 1 3 2 3 2 4 3 6 1 5 3 12 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF00758_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2980 0.5150 1.9020 O.3 1 UNK -0.2157 2 C 1.5810 0.1300 0.7220 C.3 1 UNK 0.2289 3 O1 -0.6060 -0.5510 0.0810 O.3 1 UNK -0.4429 4 C1 0.1230 -0.0800 1.1370 C.2 1 UNK 0.3437 5 O2 -0.3140 0.1400 2.2600 O.2 1 UNK -0.2476 6 C2 -1.9900 -0.7970 0.3470 C.3 1 UNK 0.2557 7 H 1.6370 0.9800 0.0270 H 1 UNK 0.0780 @BOND 1 1 2 1 2 2 7 1 3 2 4 1 4 3 6 1 5 3 4 1 6 4 5 2 @MOLECULE FDBF00758_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4400 0.1810 -0.4050 C.3 1 UNK 0.1176 2 C1 6.7430 -0.2840 -0.3570 C.3 1 UNK 0.2562 3 O 9.0530 -0.6710 -0.2040 O.co2 1 UNK -0.2428 4 C2 8.0570 0.1360 0.2400 C.2 1 UNK 0.3944 5 O1 8.2260 1.0650 1.0150 O.co2 1 UNK -0.2428 6 O2 5.7020 0.5470 0.1380 O.3 1 UNK -0.3475 7 H 3.6680 0.8390 0.0200 H 1 UNK 0.0650 @BOND 1 1 7 1 2 1 6 1 3 2 6 1 4 2 4 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF00758_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1080 0.6050 1.3570 O.3 1 UNK -0.4513 2 C -1.3430 0.2280 1.8030 C.2 1 UNK 0.3507 3 O1 -1.6710 0.1160 2.9790 O.2 1 UNK -0.2472 4 C1 0.8580 0.8850 2.3750 C.3 1 UNK 0.1836 5 O2 -3.5730 -0.3110 1.1640 O.3 1 UNK -0.2076 6 C2 -2.2770 -0.0310 0.6180 C.3 1 UNK 0.2906 7 H 1.8670 0.6520 2.0030 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 4 1 3 2 6 1 4 2 3 2 5 4 7 1 6 5 6 1 @MOLECULE FDBF00764_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3730 1.0910 0.1830 C.3 1 UNK 0.0058 2 C1 4.4400 0.1810 -0.4050 C.3 1 UNK 0.1384 3 C2 6.7430 -0.2840 -0.3570 C.3 1 UNK 0.2565 4 O 9.0530 -0.6710 -0.2040 O.co2 1 UNK -0.2428 5 C3 8.0570 0.1360 0.2400 C.2 1 UNK 0.3944 6 O1 8.2260 1.0650 1.0150 O.co2 1 UNK -0.2428 7 O2 5.7020 0.5470 0.1380 O.3 1 UNK -0.3432 8 H 2.3830 0.8430 -0.2270 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 8 1 3 2 7 1 4 3 7 1 5 3 5 1 6 4 5 ar 7 5 6 ar @MOLECULE FDBF00767_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6680 -0.2060 -0.5180 O.2 1 UNK -0.2710 2 C 4.1590 0.5010 0.3480 C.2 1 UNK 0.2651 3 N 3.6850 0.0600 1.5770 N.am 1 UNK -0.2318 4 O1 4.5200 2.2870 -1.1270 O.3 1 UNK -0.3470 5 C1 3.9670 1.9720 0.1540 C.3 1 UNK 0.1923 6 C2 2.5030 2.3680 0.1270 C.3 1 UNK 0.0416 7 C3 2.1700 2.2880 -1.3440 C.3 1 UNK 0.0351 8 C4 3.4630 2.7400 -1.9840 C.3 1 UNK 0.1428 9 H 3.7200 -0.9910 1.8990 H 1 UNK 0.1729 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 9 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF00768_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6680 -0.2060 -0.5180 O.2 1 UNK -0.2707 2 C 4.1590 0.5010 0.3480 C.2 1 UNK 0.2682 3 N 3.6850 0.0600 1.5770 N.am 1 UNK -0.2080 4 O1 4.5200 2.2870 -1.1270 O.3 1 UNK -0.3470 5 C1 3.9670 1.9720 0.1540 C.3 1 UNK 0.1925 6 C2 2.5030 2.3680 0.1270 C.3 1 UNK 0.0417 7 C3 2.1700 2.2880 -1.3440 C.3 1 UNK 0.0351 8 C4 3.4630 2.7400 -1.9840 C.3 1 UNK 0.1428 9 C5 3.7310 -1.3130 1.9970 C.3 1 UNK 0.0897 10 H 2.8290 -1.8740 1.7110 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 9 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF00769_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2135 2 C -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.2215 3 N1 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.1954 4 C1 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1739 5 N2 -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.1071 6 C2 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0520 7 C3 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0869 8 C4 -1.5600 1.0690 0.2590 C.ar 1 UNK 0.0187 9 C5 -2.7940 1.7250 0.2280 C.ar 1 UNK -0.0068 10 C6 -3.9520 1.0180 -0.0770 C.ar 1 UNK -0.0449 11 C7 -3.8730 -0.3440 -0.3490 C.ar 1 UNK -0.0039 12 N3 1.0140 -2.8660 -0.2100 N.pl3 1 UNK -0.2747 13 C8 1.1260 -4.2830 -0.4900 C.3 1 UNK 0.1151 14 C9 2.2100 -2.1080 0.0950 C.3 1 UNK 0.1151 15 H -4.9290 1.5240 -0.1040 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 15 1 15 12 13 1 16 12 14 1 @MOLECULE FDBF00769_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2136 2 C -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.2215 3 N1 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.1954 4 C1 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1739 5 N2 -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.1071 6 C2 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0526 7 C3 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0864 8 C4 -1.5600 1.0690 0.2590 C.ar 1 UNK 0.0110 9 C5 -2.7940 1.7250 0.2280 C.ar 1 UNK -0.0436 10 C6 -3.9520 1.0180 -0.0770 C.ar 1 UNK -0.0081 11 C7 -3.8730 -0.3440 -0.3490 C.ar 1 UNK 0.0038 12 N3 1.0140 -2.8660 -0.2100 N.pl3 1 UNK -0.2747 13 C8 1.1260 -4.2830 -0.4900 C.3 1 UNK 0.1151 14 C9 2.2100 -2.1080 0.0950 C.3 1 UNK 0.1151 15 H -2.8380 2.8020 0.4460 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 15 1 14 10 11 ar 15 12 13 1 16 12 14 1 @MOLECULE FDBF00769_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2135 2 C -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.2212 3 N1 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.1954 4 C1 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1739 5 N2 -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.1071 6 C2 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0526 7 C3 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0870 8 C4 -1.5600 1.0690 0.2590 C.ar 1 UNK 0.0193 9 C5 -2.7940 1.7250 0.2280 C.ar 1 UNK 0.0015 10 C6 -3.9520 1.0180 -0.0770 C.ar 1 UNK 0.0002 11 C7 -3.8730 -0.3440 -0.3490 C.ar 1 UNK 0.0044 12 N3 1.0140 -2.8660 -0.2100 N.pl3 1 UNK -0.2804 13 C8 1.1260 -4.2830 -0.4900 C.3 1 UNK 0.1147 14 C9 2.2100 -2.1080 0.0950 C.3 1 UNK 0.0677 15 H 2.4030 -2.0960 1.1780 H 1 UNK 0.0539 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 14 1 16 14 15 1 @MOLECULE FDBF00770_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6680 -0.2060 -0.5180 O.2 1 UNK -0.2707 2 C 4.1590 0.5010 0.3480 C.2 1 UNK 0.2685 3 N 3.6850 0.0600 1.5770 N.am 1 UNK -0.2037 4 O1 4.5200 2.2870 -1.1270 O.3 1 UNK -0.3470 5 C1 3.9670 1.9720 0.1540 C.3 1 UNK 0.1925 6 C2 2.5030 2.3680 0.1270 C.3 1 UNK 0.0417 7 C3 2.1700 2.2880 -1.3440 C.3 1 UNK 0.0351 8 C4 3.4630 2.7400 -1.9840 C.3 1 UNK 0.1428 9 C5 2.4780 -2.0910 1.6000 C.3 1 UNK -0.0029 10 C6 3.7310 -1.3130 1.9970 C.3 1 UNK 0.1107 11 H 2.2850 -2.1030 0.5170 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 10 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 11 1 11 9 10 1 @MOLECULE FDBF00771_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2135 2 C -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.2214 3 N1 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.1954 4 C1 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1739 5 N2 -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.1071 6 C2 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0520 7 C3 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0869 8 C4 -1.5600 1.0690 0.2590 C.ar 1 UNK 0.0187 9 C5 -2.7940 1.7250 0.2280 C.ar 1 UNK -0.0068 10 C6 -3.9520 1.0180 -0.0770 C.ar 1 UNK -0.0449 11 C7 -3.8730 -0.3440 -0.3490 C.ar 1 UNK -0.0039 12 N3 1.0140 -2.8660 -0.2100 N.pl3 1 UNK -0.2764 13 C8 1.1260 -4.2830 -0.4900 C.3 1 UNK 0.1151 14 C9 2.2100 -2.1080 0.0950 C.3 1 UNK 0.0937 15 C10 2.4780 -2.0910 1.6000 C.3 1 UNK 0.0233 16 H -4.9290 1.5240 -0.1040 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 16 1 15 12 13 1 16 12 14 1 17 14 15 1 @MOLECULE FDBF00771_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2136 2 C -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.2214 3 N1 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.1954 4 C1 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1739 5 N2 -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.1071 6 C2 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0526 7 C3 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0864 8 C4 -1.5600 1.0690 0.2590 C.ar 1 UNK 0.0110 9 C5 -2.7940 1.7250 0.2280 C.ar 1 UNK -0.0436 10 C6 -3.9520 1.0180 -0.0770 C.ar 1 UNK -0.0081 11 C7 -3.8730 -0.3440 -0.3490 C.ar 1 UNK 0.0038 12 N3 1.0140 -2.8660 -0.2100 N.pl3 1 UNK -0.2764 13 C8 1.1260 -4.2830 -0.4900 C.3 1 UNK 0.1151 14 C9 2.2100 -2.1080 0.0950 C.3 1 UNK 0.0937 15 C10 2.4780 -2.0910 1.6000 C.3 1 UNK 0.0233 16 H -2.8380 2.8020 0.4460 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 16 1 14 10 11 ar 15 12 13 1 16 12 14 1 17 14 15 1 @MOLECULE FDBF00771_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2135 2 C -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.2214 3 N1 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.1954 4 C1 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1739 5 N2 -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.1071 6 C2 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0526 7 C3 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0870 8 C4 -1.5600 1.0690 0.2590 C.ar 1 UNK 0.0193 9 C5 -2.7940 1.7250 0.2280 C.ar 1 UNK 0.0015 10 C6 -3.9520 1.0180 -0.0770 C.ar 1 UNK 0.0002 11 C7 -3.8730 -0.3440 -0.3490 C.ar 1 UNK 0.0044 12 N3 1.0140 -2.8660 -0.2100 N.pl3 1 UNK -0.2767 13 C8 1.1260 -4.2830 -0.4900 C.3 1 UNK 0.1150 14 C9 2.2100 -2.1080 0.0950 C.3 1 UNK 0.0891 15 C10 2.4780 -2.0910 1.6000 C.3 1 UNK -0.0048 16 H 3.3810 -1.5310 1.8860 H 1 UNK 0.0330 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 14 1 16 14 15 1 17 15 16 1 @MOLECULE FDBF00773_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2135 2 C -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.2214 3 N1 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.1954 4 C1 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1739 5 N2 -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.1071 6 C2 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0520 7 C3 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0869 8 C4 -1.5600 1.0690 0.2590 C.ar 1 UNK 0.0187 9 C5 -2.7940 1.7250 0.2280 C.ar 1 UNK -0.0068 10 C6 -3.9520 1.0180 -0.0770 C.ar 1 UNK -0.0449 11 C7 -3.8730 -0.3440 -0.3490 C.ar 1 UNK -0.0039 12 N3 1.0140 -2.8660 -0.2100 N.pl3 1 UNK -0.2764 13 C8 1.1260 -4.2830 -0.4900 C.3 1 UNK 0.1151 14 C9 2.2100 -2.1080 0.0950 C.3 1 UNK 0.0937 15 C10 2.4780 -2.0910 1.6000 C.3 1 UNK 0.0215 16 C11 3.7310 -1.3130 1.9970 C.3 1 UNK 0.0018 17 H -4.9290 1.5240 -0.1040 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 17 1 15 12 13 1 16 12 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF00773_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2136 2 C -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.2214 3 N1 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.1954 4 C1 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1739 5 N2 -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.1071 6 C2 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0526 7 C3 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0864 8 C4 -1.5600 1.0690 0.2590 C.ar 1 UNK 0.0110 9 C5 -2.7940 1.7250 0.2280 C.ar 1 UNK -0.0436 10 C6 -3.9520 1.0180 -0.0770 C.ar 1 UNK -0.0081 11 C7 -3.8730 -0.3440 -0.3490 C.ar 1 UNK 0.0038 12 N3 1.0140 -2.8660 -0.2100 N.pl3 1 UNK -0.2764 13 C8 1.1260 -4.2830 -0.4900 C.3 1 UNK 0.1151 14 C9 2.2100 -2.1080 0.0950 C.3 1 UNK 0.0937 15 C10 2.4780 -2.0910 1.6000 C.3 1 UNK 0.0215 16 C11 3.7310 -1.3130 1.9970 C.3 1 UNK 0.0018 17 H -2.8380 2.8020 0.4460 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 17 1 14 10 11 ar 15 12 13 1 16 12 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF00773_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2560 -0.9080 0.0240 N.ar 1 UNK -0.2135 2 C -0.2450 -2.2280 -0.2490 C.ar 1 UNK 0.2214 3 N1 -1.2990 -3.0020 -0.5530 N.ar 1 UNK -0.1954 4 C1 -2.4800 -2.3560 -0.5790 C.ar 1 UNK 0.1739 5 N2 -3.6240 -3.1310 -0.8960 N.pl3 1 UNK -0.1071 6 C2 -2.6290 -0.9970 -0.3160 C.ar 1 UNK 0.0526 7 C3 -1.4520 -0.2930 -0.0100 C.ar 1 UNK 0.0870 8 C4 -1.5600 1.0690 0.2590 C.ar 1 UNK 0.0193 9 C5 -2.7940 1.7250 0.2280 C.ar 1 UNK 0.0015 10 C6 -3.9520 1.0180 -0.0770 C.ar 1 UNK 0.0002 11 C7 -3.8730 -0.3440 -0.3490 C.ar 1 UNK 0.0044 12 N3 1.0140 -2.8660 -0.2100 N.pl3 1 UNK -0.2764 13 C8 1.1260 -4.2830 -0.4900 C.3 1 UNK 0.1151 14 C9 2.2100 -2.1080 0.0950 C.3 1 UNK 0.0933 15 C10 2.4780 -2.0910 1.6000 C.3 1 UNK 0.0170 16 C11 3.7310 -1.3130 1.9970 C.3 1 UNK -0.0246 17 H 3.6960 -0.2620 1.6760 H 1 UNK 0.0313 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 14 1 16 14 15 1 17 15 16 1 18 16 17 1 @MOLECULE FDBF00774_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5200 2.2870 -1.1270 O.3 1 UNK -0.3604 2 C 3.9670 1.9720 0.1540 C.3 1 UNK 0.0938 3 C1 2.5030 2.3680 0.1270 C.3 1 UNK 0.0278 4 C2 2.1700 2.2880 -1.3440 C.3 1 UNK 0.0342 5 C3 3.4630 2.7400 -1.9840 C.3 1 UNK 0.1417 6 H 4.1080 0.8910 0.2970 H 1 UNK 0.0628 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF00774_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1810 0.3320 -1.1950 C.3 1 UNK 0.0938 2 O -2.8120 0.3350 -2.4810 O.3 1 UNK -0.3604 3 C1 -3.9520 -0.5310 -2.3980 C.3 1 UNK 0.1417 4 C2 -3.5420 -1.5970 -1.3590 C.3 1 UNK 0.0342 5 C3 -2.1410 -1.1700 -0.8930 C.3 1 UNK 0.0278 6 H -2.8010 0.8240 -0.4310 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF00774_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.7790 1.4310 -2.6720 O.3 1 UNK -0.3541 2 C -5.7700 1.1980 -1.2530 C.3 1 UNK 0.1380 3 C1 -4.7900 2.1850 -0.6550 C.3 1 UNK 0.0098 4 C2 -4.8850 3.3500 -1.6090 C.3 1 UNK 0.0303 5 C3 -5.0820 2.6550 -2.9420 C.3 1 UNK 0.1419 6 H -3.7790 1.7520 -0.6890 H 1 UNK 0.0341 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 6 1 6 4 5 1 @MOLECULE FDBF00774_H_4 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3541 2 C -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1380 3 C1 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.0098 4 C2 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.0303 5 C3 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1419 6 H -2.4600 -0.7440 -0.4880 H 1 UNK 0.0341 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 6 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF00776_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7090 -0.8460 -1.7850 O.2 1 UNK -0.2995 2 C 1.3070 -0.3870 -0.7180 C.2 1 UNK 0.1426 3 O1 1.2310 1.7290 1.5860 O.2 1 UNK -0.2952 4 C1 2.1420 1.3700 0.8380 C.2 1 UNK 0.1639 5 C2 2.2620 -0.0750 0.3910 C.3 1 UNK 0.1680 6 C3 3.6740 -0.4980 0.0340 C.2 1 UNK 0.1639 7 O2 4.0260 -1.6750 0.1240 O.2 1 UNK -0.2952 8 C4 4.5860 0.5410 -0.5750 C.3 1 UNK 0.0658 9 C5 4.5020 1.8390 0.2100 C.3 1 UNK 0.0155 10 C6 3.0810 2.3780 0.2190 C.3 1 UNK 0.0658 11 H 0.2340 -0.2000 -0.5690 H 1 UNK 0.1042 @BOND 1 1 2 2 2 2 11 1 3 2 5 1 4 3 4 2 5 4 10 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 1 @MOLECULE FDBF00777_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2600 -3.2480 0.8330 O.2 1 UNK -0.1261 2 N -0.4640 -2.4000 0.3660 N.pl3 1 UNK 0.0571 3 O1 0.7550 -2.6440 0.2060 O.2 1 UNK -0.1261 4 C -0.1470 -0.1340 -0.5150 C.ar 1 UNK -0.0225 5 C1 -0.9610 -1.1170 0.0060 C.ar 1 UNK 0.1351 6 C2 -2.3170 -0.8440 0.1830 C.ar 1 UNK 0.0273 7 C3 -2.8280 0.4060 -0.1640 C.ar 1 UNK 0.0730 8 C4 -1.9830 1.3840 -0.6890 C.ar 1 UNK 0.0033 9 C5 -0.6270 1.1110 -0.8670 C.ar 1 UNK -0.0068 10 F -4.6380 1.9600 -0.3570 F 1 UNK -0.1659 11 C6 -4.2780 0.6980 0.0260 C.3 1 UNK 0.4186 12 F1 -5.1010 -0.1350 -0.6780 F 1 UNK -0.1659 13 F2 -4.6710 0.5850 1.3280 F 1 UNK -0.1659 14 H 0.9260 -0.3200 -0.6650 H 1 UNK 0.0647 @BOND 1 1 2 2 2 2 5 1 3 2 3 2 4 4 9 ar 5 4 14 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 11 1 11 8 9 ar 12 10 11 1 13 11 12 1 14 11 13 1 @MOLECULE FDBF00778_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2310 1.7290 1.5860 O.2 1 UNK -0.2960 2 C 2.1420 1.3700 0.8380 C.2 1 UNK 0.1533 3 C1 2.2620 -0.0750 0.3910 C.3 1 UNK 0.0932 4 C2 3.6740 -0.4980 0.0340 C.2 1 UNK 0.1533 5 O1 4.0260 -1.6750 0.1240 O.2 1 UNK -0.2960 6 C3 4.5860 0.5410 -0.5750 C.3 1 UNK 0.0650 7 C4 4.5020 1.8390 0.2100 C.3 1 UNK 0.0155 8 C5 3.0810 2.3780 0.2190 C.3 1 UNK 0.0650 9 H 1.5600 -0.3040 -0.4250 H 1 UNK 0.0466 @BOND 1 1 2 2 2 2 8 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 6 1 7 4 5 2 8 6 7 1 9 7 8 1 @MOLECULE FDBF00779_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2600 -3.2480 0.8330 O.2 1 UNK -0.1261 2 N -0.4640 -2.4000 0.3660 N.pl3 1 UNK 0.0571 3 O1 0.7550 -2.6440 0.2060 O.2 1 UNK -0.1261 4 C -0.1470 -0.1340 -0.5150 C.ar 1 UNK -0.0225 5 C1 -0.9610 -1.1170 0.0060 C.ar 1 UNK 0.1351 6 C2 -2.3170 -0.8440 0.1830 C.ar 1 UNK 0.0234 7 C3 -2.8280 0.4060 -0.1640 C.ar 1 UNK 0.0017 8 C4 -1.9830 1.3840 -0.6890 C.ar 1 UNK -0.0005 9 C5 -0.6270 1.1110 -0.8670 C.ar 1 UNK -0.0067 10 H 0.9260 -0.3200 -0.6650 H 1 UNK 0.0647 @BOND 1 1 2 2 2 2 5 1 3 2 3 2 4 4 9 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00779_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9180 3.5750 1.7250 O.2 1 UNK -0.1261 2 N 2.1950 2.5540 1.8180 N.pl3 1 UNK 0.0577 3 O1 2.0710 1.9230 2.8950 O.2 1 UNK -0.1261 4 C -0.0040 0.5220 -0.3810 C.ar 1 UNK -0.0434 5 C1 0.6840 0.9680 0.7480 C.ar 1 UNK 0.0157 6 C2 1.4940 2.1010 0.6690 C.ar 1 UNK 0.1423 7 C3 1.6170 2.7880 -0.5380 C.ar 1 UNK 0.0240 8 C4 0.9290 2.3420 -1.6670 C.ar 1 UNK 0.0011 9 C5 0.1190 1.2100 -1.5880 C.ar 1 UNK -0.0082 10 H -0.6430 -0.3710 -0.3190 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 6 1 3 2 3 2 4 4 9 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00779_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.9770 -0.5360 -0.0210 O.2 1 UNK -0.1261 2 N 5.1520 0.3020 -0.4580 N.pl3 1 UNK 0.0577 3 O1 5.4960 1.2410 -1.2170 O.2 1 UNK -0.1261 4 C 1.1270 -0.0430 0.6490 C.ar 1 UNK -0.0450 5 C1 2.0420 -0.9640 1.1290 C.ar 1 UNK -0.0066 6 C2 3.3830 -0.8490 0.7600 C.ar 1 UNK 0.0235 7 C3 3.7880 0.1860 -0.0820 C.ar 1 UNK 0.1428 8 C4 2.8530 1.1060 -0.5560 C.ar 1 UNK 0.0235 9 C5 1.5130 0.9910 -0.1880 C.ar 1 UNK -0.0066 10 H 0.0700 -0.1340 0.9390 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 2 3 2 7 1 4 4 9 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00779_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.7610 -2.1750 -7.0150 C.ar 1 UNK 0.0017 2 C1 -7.3040 -3.4160 -7.3430 C.ar 1 UNK -0.0005 3 C2 -6.5400 -4.3120 -8.1010 C.ar 1 UNK -0.0067 4 C3 -5.2290 -4.0070 -8.5090 C.ar 1 UNK -0.0225 5 C4 -4.7790 -2.7210 -8.2170 C.ar 1 UNK 0.1351 6 C5 -5.5380 -1.7950 -7.5340 C.ar 1 UNK 0.0234 7 N -3.3810 -2.4040 -8.2610 N.pl3 1 UNK 0.0571 8 O -2.9770 -1.8220 -9.2820 O.2 1 UNK -0.1261 9 O1 -2.7360 -2.6330 -7.2470 O.2 1 UNK -0.1261 10 H -4.5810 -4.8510 -8.7880 H 1 UNK 0.0647 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 7 1 8 5 6 ar 9 7 8 2 10 7 9 2 @MOLECULE FDBF00780_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.0750 -4.4840 0.9760 Cl 1 UNK -0.0822 2 C 0.6300 -2.9880 0.5040 C.ar 1 UNK 0.0590 3 C1 -0.0880 -1.8020 0.6310 C.ar 1 UNK 0.0273 4 C2 0.4500 -0.5460 0.2490 C.ar 1 UNK 0.0650 5 N -0.4180 0.6080 0.3480 N.am 1 UNK -0.2825 6 C3 0.0190 1.8670 0.7700 C.2 1 UNK 0.2354 7 O -0.6430 2.9070 0.7470 O.2 1 UNK -0.2742 8 C4 1.4410 1.9210 1.2400 C.3 1 UNK 0.1706 9 C5 2.3600 1.9160 0.0540 C.2 1 UNK 0.2387 10 O1 2.9580 2.9470 -0.2590 O.2 1 UNK -0.2740 11 N1 2.4840 0.6940 -0.6070 N.am 1 UNK -0.2553 12 C6 1.7870 -0.5070 -0.2250 C.ar 1 UNK 0.0674 13 C7 2.4810 -1.7330 -0.3670 C.ar 1 UNK 0.0170 14 C8 1.9130 -2.9550 -0.0080 C.ar 1 UNK 0.0128 15 C9 3.4740 0.6070 -1.6810 C.3 1 UNK 0.1201 16 H -1.4710 0.4720 0.0590 H 1 UNK 0.1549 @BOND 1 1 2 1 2 2 14 ar 3 2 3 ar 4 3 4 ar 5 4 12 ar 6 4 5 1 7 5 16 1 8 5 6 am 9 6 7 2 10 6 8 1 11 8 9 1 12 9 11 am 13 9 10 2 14 11 15 1 15 11 12 1 16 12 13 ar 17 13 14 ar @MOLECULE FDBF00782_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.5430 0.9410 1.2190 O.3 1 UNK -0.2185 2 C 6.3730 0.5890 -0.1500 C.3 1 UNK 0.2035 3 O1 2.5720 -1.0040 -1.2600 O.2 1 UNK -0.2778 4 C1 2.7680 -0.1830 -0.3680 C.2 1 UNK 0.2195 5 N 3.9990 0.1570 0.1660 N.am 1 UNK -0.2078 6 C2 5.2420 -0.4320 -0.2750 C.3 1 UNK 0.1279 7 C3 5.5640 -1.7000 0.5290 C.3 1 UNK 0.0244 8 C4 6.8280 -2.3980 0.0450 C.3 1 UNK 0.0019 9 H 1.9410 0.3610 0.1120 H 1 UNK 0.1269 @BOND 1 1 2 1 2 2 6 1 3 3 4 2 4 4 9 1 5 4 5 am 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF00782_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8050 0.9550 0.2110 C.3 1 UNK 0.1279 2 O -6.0890 -0.2910 1.8260 O.3 1 UNK -0.2185 3 C1 -5.7340 1.0270 1.4230 C.3 1 UNK 0.2035 4 O1 -2.4860 0.4700 -1.4660 O.2 1 UNK -0.2778 5 C2 -2.5260 0.0950 -0.2980 C.2 1 UNK 0.2195 6 N -3.5820 0.2780 0.5780 N.am 1 UNK -0.2078 7 C3 -5.4960 0.2480 -0.9620 C.3 1 UNK 0.0244 8 C4 -6.7530 0.9720 -1.4270 C.3 1 UNK 0.0019 9 H -1.6790 -0.4260 0.1740 H 1 UNK 0.1269 @BOND 1 1 7 1 2 1 6 1 3 1 3 1 4 2 3 1 5 4 5 2 6 5 9 1 7 5 6 am 8 7 8 1 @MOLECULE FDBF00784_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8260 2.3450 -0.1940 C.3 1 UNK 0.0047 2 C1 2.2590 2.8190 -0.3240 C.3 1 UNK 0.0002 3 O 1.6750 0.9490 2.0600 O.2 1 UNK -0.2733 4 C2 1.5850 0.3100 1.0090 C.2 1 UNK 0.2433 5 N 2.1930 -0.9350 0.8580 N.am 1 UNK -0.1451 6 C3 2.2130 -1.7680 -0.2550 C.2 1 UNK 0.2479 7 O1 2.7440 -2.8790 -0.2490 O.2 1 UNK -0.2729 8 C4 1.4910 -1.2500 -1.4720 C.3 1 UNK 0.0874 9 C5 1.4170 0.2690 -1.4710 C.3 1 UNK 0.0143 10 C6 0.7480 0.8000 -0.1840 C.3 1 UNK 0.0527 11 H -0.3090 0.5050 -0.1120 H 1 UNK 0.0407 @BOND 1 1 2 1 2 1 10 1 3 3 4 2 4 4 10 1 5 4 5 am 6 5 6 am 7 6 8 1 8 6 7 2 9 8 9 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF00785_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6750 0.9490 2.0600 O.2 1 UNK -0.2733 2 C 1.5850 0.3100 1.0090 C.2 1 UNK 0.2434 3 N 2.1930 -0.9350 0.8580 N.am 1 UNK -0.1451 4 C1 2.2130 -1.7680 -0.2550 C.2 1 UNK 0.2479 5 O1 2.7440 -2.8790 -0.2490 O.2 1 UNK -0.2729 6 C2 1.4910 -1.2500 -1.4720 C.3 1 UNK 0.0874 7 C3 1.4170 0.2690 -1.4710 C.3 1 UNK 0.0145 8 C4 0.7480 0.8000 -0.1840 C.3 1 UNK 0.0571 9 H 0.8040 1.8990 -0.1910 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 am 5 4 6 1 6 4 5 2 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF00785_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6750 0.9490 2.0600 O.2 1 UNK -0.2733 2 C 1.5850 0.3100 1.0090 C.2 1 UNK 0.2434 3 N 2.1930 -0.9350 0.8580 N.am 1 UNK -0.1451 4 C1 2.2130 -1.7680 -0.2550 C.2 1 UNK 0.2479 5 O1 2.7440 -2.8790 -0.2490 O.2 1 UNK -0.2729 6 C2 1.4910 -1.2500 -1.4720 C.3 1 UNK 0.0874 7 C3 1.4170 0.2690 -1.4710 C.3 1 UNK 0.0145 8 C4 0.7480 0.8000 -0.1840 C.3 1 UNK 0.0571 9 H -0.3090 0.5050 -0.1120 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 am 5 4 6 1 6 4 5 2 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF00786_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6810 0.4450 2.0920 O.3 1 UNK -0.2262 2 C -2.1260 -0.5400 1.2240 C.3 1 UNK 0.1466 3 N -4.3650 -1.2130 0.5250 N.3 1 UNK -0.2172 4 C1 -3.0600 -0.7530 0.0350 C.3 1 UNK 0.0990 5 C2 -3.2080 0.5440 -0.7720 C.3 1 UNK 0.0197 6 C3 -4.2020 0.3720 -1.9180 C.3 1 UNK 0.0030 7 C4 -5.5230 -0.1880 -1.4020 C.3 1 UNK 0.0189 8 C5 -5.3020 -1.4510 -0.5730 C.3 1 UNK 0.0887 9 H -1.1220 -0.2220 0.9070 H 1 UNK 0.0676 @BOND 1 1 2 1 2 2 4 1 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF00787_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7460 0.7980 -0.0100 N.ar 1 UNK -0.2537 2 C 1.5230 -0.5220 0.1360 C.ar 1 UNK 0.0803 3 C1 0.2690 -1.0250 0.5410 C.ar 1 UNK 0.0161 4 C2 -0.7490 -0.1030 0.7890 C.ar 1 UNK 0.0129 5 C3 -0.5330 1.2530 0.6430 C.ar 1 UNK 0.0089 6 C4 0.7260 1.6510 0.2430 C.ar 1 UNK 0.0364 7 C5 0.0720 -2.4090 0.6830 C.ar 1 UNK 0.0013 8 C6 1.1110 -3.2980 0.4260 C.ar 1 UNK 0.0001 9 C7 2.3490 -2.8100 0.0270 C.ar 1 UNK 0.0015 10 C8 2.5450 -1.4340 -0.1140 C.ar 1 UNK 0.0191 11 O -2.6810 0.4450 2.0920 O.3 1 UNK -0.2152 12 C9 -2.1260 -0.5400 1.2240 C.3 1 UNK 0.2087 13 H 0.9390 2.7220 0.1140 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 6 ar 3 2 10 ar 4 2 3 ar 5 3 7 ar 6 3 4 ar 7 4 5 ar 8 4 12 1 9 5 6 ar 10 6 13 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF00787_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7460 0.7980 -0.0100 N.ar 1 UNK -0.2445 2 C 1.5230 -0.5220 0.1360 C.ar 1 UNK 0.0733 3 C1 0.2690 -1.0250 0.5410 C.ar 1 UNK 0.0156 4 C2 -0.7490 -0.1030 0.7890 C.ar 1 UNK 0.0136 5 C3 -0.5330 1.2530 0.6430 C.ar 1 UNK 0.0189 6 C4 0.7260 1.6510 0.2430 C.ar 1 UNK 0.0986 7 C5 0.0720 -2.4090 0.6830 C.ar 1 UNK 0.0012 8 C6 1.1110 -3.2980 0.4260 C.ar 1 UNK -0.0005 9 C7 2.3490 -2.8100 0.0270 C.ar 1 UNK -0.0069 10 C8 2.5450 -1.4340 -0.1140 C.ar 1 UNK -0.0274 11 O -2.6810 0.4450 2.0920 O.3 1 UNK -0.2152 12 C9 -2.1260 -0.5400 1.2240 C.3 1 UNK 0.2087 13 H 3.5380 -1.0830 -0.4320 H 1 UNK 0.0645 @BOND 1 1 2 ar 2 1 6 ar 3 2 10 ar 4 2 3 ar 5 3 7 ar 6 3 4 ar 7 4 5 ar 8 4 12 1 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 13 1 14 11 12 1 @MOLECULE FDBF00787_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7460 0.7980 -0.0100 N.ar 1 UNK -0.2439 2 C 1.5230 -0.5220 0.1360 C.ar 1 UNK 0.0811 3 C1 0.2690 -1.0250 0.5410 C.ar 1 UNK 0.0158 4 C2 -0.7490 -0.1030 0.7890 C.ar 1 UNK 0.0067 5 C3 -0.5330 1.2530 0.6430 C.ar 1 UNK 0.0185 6 C4 0.7260 1.6510 0.2430 C.ar 1 UNK 0.0986 7 C5 0.0720 -2.4090 0.6830 C.ar 1 UNK 0.0013 8 C6 1.1110 -3.2980 0.4260 C.ar 1 UNK 0.0001 9 C7 2.3490 -2.8100 0.0270 C.ar 1 UNK 0.0015 10 C8 2.5450 -1.4340 -0.1140 C.ar 1 UNK 0.0191 11 O -2.6810 0.4450 2.0920 O.3 1 UNK -0.2229 12 C9 -2.1260 -0.5400 1.2240 C.3 1 UNK 0.1531 13 H -2.7990 -0.6930 0.3680 H 1 UNK 0.0710 @BOND 1 1 2 ar 2 1 6 ar 3 2 10 ar 4 2 3 ar 5 3 7 ar 6 3 4 ar 7 4 5 ar 8 4 12 1 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 14 12 13 1 @MOLECULE FDBF00787_H_4 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.4740 0.1720 -0.6290 C.ar 1 UNK -0.0450 2 C1 10.3760 0.5010 0.1700 C.ar 1 UNK -0.0071 3 C2 9.7990 1.7710 0.0920 C.ar 1 UNK 0.0156 4 C3 8.6880 2.1040 0.8700 C.ar 1 UNK 0.0136 5 C4 8.1510 3.3890 0.7780 C.ar 1 UNK 0.0189 6 C5 8.7290 4.3090 -0.1000 C.ar 1 UNK 0.0986 7 N 9.7940 3.9630 -0.8520 N.ar 1 UNK -0.2439 8 C6 10.3340 2.7290 -0.7760 C.ar 1 UNK 0.0810 9 C7 11.4350 2.4060 -1.5730 C.ar 1 UNK 0.0185 10 C8 12.0000 1.1300 -1.5020 C.ar 1 UNK -0.0068 11 C9 8.0600 1.0770 1.8100 C.3 1 UNK 0.2087 12 O 7.8750 1.6470 3.1080 O.3 1 UNK -0.2152 13 H 11.9090 -0.8360 -0.5620 H 1 UNK 0.0630 @BOND 1 1 10 ar 2 1 13 1 3 1 2 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 11 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF00790_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.6710 -0.8090 1.3640 N.ar 1 UNK -0.2332 2 C 1.9150 0.1700 0.4810 C.ar 1 UNK 0.1174 3 N1 2.5680 0.0810 -0.6870 N.ar 1 UNK -0.2332 4 C1 3.0240 -1.1540 -0.9810 C.ar 1 UNK 0.1015 5 C2 2.8450 -2.2520 -0.1640 C.ar 1 UNK 0.0413 6 C3 2.1540 -2.0180 1.0080 C.ar 1 UNK 0.1015 7 H 1.5310 1.1670 0.7460 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF00790_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2231 2 C 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.0938 3 C1 0.0330 -0.7550 0.6850 C.ar 1 UNK -0.0066 4 C2 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.0938 5 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.2231 6 C3 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.1989 7 H -1.0200 -0.8080 0.9990 H 1 UNK 0.0661 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar @MOLECULE FDBF00790_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2225 2 C -2.1740 1.7350 0.2880 C.ar 1 UNK 0.1016 3 C1 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0313 4 C2 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0400 5 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2324 6 C3 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1983 7 H -0.0540 -0.8030 0.9120 H 1 UNK 0.0837 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar @MOLECULE FDBF00793_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1880 1.6350 1.8630 O.3 1 UNK -0.2866 2 C -2.8200 1.4090 1.9500 C.ar 1 UNK 0.1957 3 C1 -1.9210 2.4060 1.5630 C.ar 1 UNK 0.0418 4 C2 -0.5460 2.1840 1.6630 C.ar 1 UNK 0.0011 5 C3 -0.0690 0.9610 2.1420 C.ar 1 UNK 0.0039 6 C4 -0.9680 -0.0380 2.5240 C.ar 1 UNK 0.0011 7 C5 -2.3440 0.1840 2.4250 C.ar 1 UNK 0.0418 8 O1 1.7780 0.3010 3.5680 O.3 1 UNK -0.2229 9 C6 1.4350 0.7280 2.2470 C.3 1 UNK 0.1530 10 H 1.7780 -0.0170 1.5130 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 10 1 @MOLECULE FDBF00793_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5390 -1.7100 2.6460 O.3 1 UNK -0.2152 2 C -2.2940 -2.0040 1.2710 C.3 1 UNK 0.2086 3 O1 -3.2140 2.6860 -1.7310 O.3 1 UNK -0.2872 4 C1 -2.9780 1.5590 -1.0010 C.ar 1 UNK 0.1879 5 C2 -1.9530 1.5210 -0.0550 C.ar 1 UNK -0.0062 6 C3 -1.7300 0.3600 0.6850 C.ar 1 UNK -0.0069 7 C4 -2.5350 -0.7450 0.4680 C.ar 1 UNK 0.0102 8 C5 -3.5560 -0.7250 -0.4660 C.ar 1 UNK 0.0015 9 C6 -3.7790 0.4360 -1.2060 C.ar 1 UNK 0.0411 10 H -1.3130 2.3990 0.1200 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 7 1 3 3 4 1 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00793_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 1.3400 -0.3470 O.3 1 UNK -0.5055 2 O1 -2.9820 1.3890 0.2460 O.3 1 UNK -0.2152 3 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.2086 4 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1337 5 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK 0.0364 6 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK 0.0014 7 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0108 8 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK 0.0014 9 C6 1.3500 2.1540 0.8480 C.ar 1 UNK 0.0364 10 H 3.7170 1.0480 0.6040 H 1 UNK 0.2922 @BOND 1 1 4 1 2 1 10 1 3 2 3 1 4 3 7 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00793_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 1.3400 -0.3470 O.3 1 UNK -0.2866 2 O1 -2.9820 1.3890 0.2460 O.3 1 UNK -0.3772 3 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.1636 4 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1957 5 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK 0.0418 6 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK 0.0014 7 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0072 8 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK 0.0014 9 C6 1.3500 2.1540 0.8480 C.ar 1 UNK 0.0418 10 H -4.0630 1.5840 0.2870 H 1 UNK 0.2109 @BOND 1 1 4 1 2 2 3 1 3 2 10 1 4 3 7 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00794_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.8630 1.8260 4.5450 O.2 1 UNK -0.2686 2 C 8.1510 1.0500 3.6490 C.2 1 UNK 0.2614 3 N 7.1840 0.3670 2.9980 N.am 1 UNK -0.2301 4 C1 13.5990 0.6920 1.7410 C.ar 1 UNK 0.0000 5 C2 14.4430 1.8050 1.8020 C.ar 1 UNK 0.0000 6 C3 15.6980 1.7710 1.1900 C.ar 1 UNK 0.0000 7 C4 16.1270 0.6210 0.5210 C.ar 1 UNK 0.0000 8 C5 15.2930 -0.5000 0.4800 C.ar 1 UNK 0.0000 9 C6 14.0360 -0.4650 1.0890 C.ar 1 UNK 0.0000 10 C7 9.6130 0.8940 3.2910 C.ar 1 UNK 0.0548 11 C8 10.4870 1.9710 3.4680 C.ar 1 UNK 0.0046 12 C9 11.7950 1.8990 2.9840 C.ar 1 UNK 0.0001 13 C10 12.2510 0.7360 2.3560 C.ar 1 UNK 0.0000 14 C11 11.4210 -0.3870 2.3080 C.ar 1 UNK 0.0001 15 C12 10.1100 -0.3090 2.7820 C.ar 1 UNK 0.0046 16 H 7.4230 -0.2300 2.1050 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 16 1 5 4 9 ar 6 4 5 ar 7 4 13 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF00794_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.8630 1.8260 4.5450 O.2 1 UNK -0.2667 2 C 8.1510 1.0500 3.6490 C.2 1 UNK 0.2842 3 N 7.1840 0.3670 2.9980 N.am 1 UNK -0.0837 4 C1 13.5990 0.6920 1.7410 C.ar 1 UNK -0.0000 5 C2 14.4430 1.8050 1.8020 C.ar 1 UNK -0.0006 6 C3 15.6980 1.7710 1.1900 C.ar 1 UNK -0.0083 7 C4 16.1270 0.6210 0.5210 C.ar 1 UNK -0.0451 8 C5 15.2930 -0.5000 0.4800 C.ar 1 UNK -0.0083 9 C6 14.0360 -0.4650 1.0890 C.ar 1 UNK -0.0006 10 C7 9.6130 0.8940 3.2910 C.ar 1 UNK 0.0567 11 C8 10.4870 1.9710 3.4680 C.ar 1 UNK 0.0046 12 C9 11.7950 1.8990 2.9840 C.ar 1 UNK 0.0001 13 C10 12.2510 0.7360 2.3560 C.ar 1 UNK 0.0000 14 C11 11.4210 -0.3870 2.3080 C.ar 1 UNK 0.0001 15 C12 10.1100 -0.3090 2.7820 C.ar 1 UNK 0.0046 16 H 17.1110 0.5980 0.0310 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 4 9 ar 5 4 5 ar 6 4 13 1 7 5 6 ar 8 6 7 ar 9 7 16 1 10 7 8 ar 11 8 9 ar 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF00796_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 21.1940 0.5370 -2.0540 O.3 1 UNK -0.4755 2 C 23.0830 -2.6230 -1.2270 C.3 1 UNK -0.0226 3 C1 21.7710 -0.7570 -2.2770 C.3 1 UNK 0.2051 4 C2 22.2590 -1.3550 -0.9430 C.3 1 UNK 0.0428 5 C3 17.4530 0.5900 -0.1400 C.ar 1 UNK 0.0002 6 C4 17.9410 -0.5990 -0.6890 C.ar 1 UNK 0.0031 7 C5 19.1890 -0.6260 -1.3150 C.ar 1 UNK 0.0369 8 C6 19.9550 0.5400 -1.4100 C.ar 1 UNK 0.1385 9 C7 19.4710 1.7280 -0.8550 C.ar 1 UNK 0.0369 10 C8 18.2270 1.7520 -0.2180 C.ar 1 UNK 0.0031 11 H 23.5040 -3.0070 -0.2860 H 1 UNK 0.0314 @BOND 1 1 3 1 2 1 8 1 3 2 4 1 4 2 11 1 5 3 4 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00796_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5270 1.0160 -0.7470 C.3 1 UNK 0.2054 2 C1 -4.7940 0.8630 -0.0440 C.ar 1 UNK 0.1385 3 C2 -5.6900 1.0920 0.9990 C.ar 1 UNK 0.0363 4 C3 -6.8410 0.3120 1.1140 C.ar 1 UNK -0.0052 5 C4 -7.0950 -0.6970 0.1850 C.ar 1 UNK -0.0449 6 C5 -6.1980 -0.9260 -0.8590 C.ar 1 UNK -0.0052 7 C6 -5.0480 -0.1460 -0.9740 C.ar 1 UNK 0.0363 8 C7 -0.0040 1.0240 -0.7510 C.3 1 UNK 0.0040 9 C8 -1.2700 1.6510 -0.1710 C.3 1 UNK 0.0473 10 O -3.6640 1.6310 -0.1580 O.3 1 UNK -0.4755 11 H -8.0020 -1.3120 0.2750 H 1 UNK 0.0630 @BOND 1 1 9 1 2 1 10 1 3 2 7 ar 4 2 10 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 11 1 10 6 7 ar 11 8 9 1 @MOLECULE FDBF00796_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2150 1.8920 -0.7290 C.3 1 UNK 0.2011 2 C1 2.7820 0.4830 0.3740 C.ar 1 UNK 0.1385 3 C2 3.6470 0.5550 -0.7120 C.ar 1 UNK 0.0369 4 C3 4.6920 -0.3620 -0.8250 C.ar 1 UNK 0.0031 5 C4 4.8640 -1.3460 0.1490 C.ar 1 UNK 0.0002 6 C5 3.9930 -1.4110 1.2360 C.ar 1 UNK 0.0031 7 C6 2.9490 -0.4940 1.3490 C.ar 1 UNK 0.0369 8 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.4758 9 C7 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0215 10 C8 -0.8800 2.8310 -1.7970 C.3 1 UNK -0.0007 11 H -0.8100 1.3920 -0.1760 H 1 UNK 0.0352 @BOND 1 1 9 1 2 1 8 1 3 2 3 ar 4 2 8 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 9 10 1 11 9 11 1 @MOLECULE FDBF00796_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8490 -2.4540 -1.4970 C.3 1 UNK 0.2054 2 C1 -2.0740 -3.6780 -1.0290 C.3 1 UNK 0.0473 3 C2 -1.3100 -3.3980 0.2600 C.3 1 UNK 0.0040 4 O -3.7870 -2.0920 -0.4930 O.3 1 UNK -0.4761 5 C3 -4.0950 -0.7610 -0.3850 C.ar 1 UNK 0.1307 6 C4 -3.8530 -0.0810 0.8040 C.ar 1 UNK -0.0109 7 C5 -4.1710 1.2740 0.9020 C.ar 1 UNK -0.0054 8 C6 -4.7300 1.9400 -0.1890 C.ar 1 UNK -0.0004 9 C7 -4.9700 1.2520 -1.3780 C.ar 1 UNK 0.0031 10 C8 -4.6520 -0.1030 -1.4760 C.ar 1 UNK 0.0363 11 H -3.4120 -0.5970 1.6690 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00796_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1070 -2.0380 -0.5980 C.ar 1 UNK -0.0421 2 C1 -0.2110 -1.8560 0.4550 C.ar 1 UNK 0.0286 3 C2 1.1570 -2.0220 0.2430 C.ar 1 UNK 0.1379 4 C3 1.6300 -2.3700 -1.0220 C.ar 1 UNK 0.0369 5 C4 0.7340 -2.5520 -2.0750 C.ar 1 UNK 0.0025 6 C5 -0.6340 -2.3860 -1.8640 C.ar 1 UNK -0.0081 7 C6 3.3390 -1.3810 0.9400 C.3 1 UNK 0.2054 8 C7 3.8910 -0.5880 2.1180 C.3 1 UNK 0.0473 9 O 2.0310 -1.8460 1.2710 O.3 1 UNK -0.4755 10 C8 3.0240 0.6100 2.4820 C.3 1 UNK 0.0040 11 H -2.1870 -1.9070 -0.4310 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 7 9 1 10 7 8 1 11 8 10 1 @MOLECULE FDBF00797_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3730 4.5040 -0.7690 C.3 1 UNK 0.0937 2 O -2.1160 3.1630 -0.3330 O.3 1 UNK -0.3604 3 C1 -3.2690 2.3370 -0.5380 C.3 1 UNK 0.1416 4 C2 -4.4320 2.8230 0.3480 C.3 1 UNK 0.0321 5 C3 -4.7950 4.2500 -0.1100 C.3 1 UNK 0.0047 6 C4 -3.5320 5.1210 0.0420 C.3 1 UNK 0.0253 7 H -1.4670 5.1060 -0.6090 H 1 UNK 0.0628 @BOND 1 1 7 1 2 1 2 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00797_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3730 4.5040 -0.7690 C.3 1 UNK 0.1421 2 O -2.1160 3.1630 -0.3330 O.3 1 UNK -0.3541 3 C1 -3.2690 2.3370 -0.5380 C.3 1 UNK 0.1379 4 C2 -4.4320 2.8230 0.3480 C.3 1 UNK 0.0074 5 C3 -4.7950 4.2500 -0.1100 C.3 1 UNK 0.0008 6 C4 -3.5320 5.1210 0.0420 C.3 1 UNK 0.0318 7 H -5.2650 2.1150 0.2250 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 @MOLECULE FDBF00797_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0175 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0279 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1418 4 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3538 5 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1418 6 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0279 7 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 @BOND 1 1 7 1 2 1 6 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00798_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.1434 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK 0.0348 3 N 0.0900 2.0440 1.1270 N.ar 1 UNK -0.2460 4 C2 -0.1720 1.1660 0.1580 C.ar 1 UNK 0.0828 5 C3 -0.2000 1.4080 -1.1870 C.ar 1 UNK 0.0169 6 C4 0.0740 2.7110 -1.5870 C.ar 1 UNK 0.0029 7 C5 0.3560 3.6810 -0.6310 C.ar 1 UNK 0.0207 8 C6 0.3510 3.3000 0.7010 C.ar 1 UNK 0.0985 9 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.2239 10 H -1.4760 -0.5820 0.3270 H 1 UNK 0.0700 @BOND 1 1 9 1 2 1 4 1 3 1 10 1 4 1 2 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00798_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.1502 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK 0.0383 3 N 0.0900 2.0440 1.1270 N.ar 1 UNK -0.2458 4 C2 -0.1720 1.1660 0.1580 C.ar 1 UNK 0.0857 5 C3 -0.2000 1.4080 -1.1870 C.ar 1 UNK 0.0172 6 C4 0.0740 2.7110 -1.5870 C.ar 1 UNK 0.0029 7 C5 0.3560 3.6810 -0.6310 C.ar 1 UNK 0.0207 8 C6 0.3510 3.3000 0.7010 C.ar 1 UNK 0.0985 9 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.3785 10 H 1.5290 -0.8080 0.3540 H 1 UNK 0.2108 @BOND 1 1 9 1 2 1 4 1 3 1 2 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF00799_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.1096 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK 0.0314 3 N 0.0900 2.0440 1.1270 N.ar 1 UNK -0.2462 4 C2 -0.1720 1.1660 0.1580 C.ar 1 UNK 0.0797 5 C3 -0.2000 1.4080 -1.1870 C.ar 1 UNK 0.0168 6 C4 0.0740 2.7110 -1.5870 C.ar 1 UNK 0.0029 7 C5 0.3560 3.6810 -0.6310 C.ar 1 UNK 0.0207 8 C6 0.3510 3.3000 0.7010 C.ar 1 UNK 0.0985 9 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.3542 10 C7 1.8260 -0.7200 0.4400 C.3 1 UNK 0.1740 11 H -1.4760 -0.5820 0.3270 H 1 UNK 0.0668 @BOND 1 1 9 1 2 1 4 1 3 1 11 1 4 1 2 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF00799_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.1545 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK 0.0386 3 N 0.0900 2.0440 1.1270 N.ar 1 UNK -0.2457 4 C2 -0.1720 1.1660 0.1580 C.ar 1 UNK 0.0860 5 C3 -0.2000 1.4080 -1.1870 C.ar 1 UNK 0.0172 6 C4 0.0740 2.7110 -1.5870 C.ar 1 UNK 0.0029 7 C5 0.3560 3.6810 -0.6310 C.ar 1 UNK 0.0207 8 C6 0.3510 3.3000 0.7010 C.ar 1 UNK 0.0985 9 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.3548 10 C7 1.8260 -0.7200 0.4400 C.3 1 UNK 0.1172 11 H 2.5480 -1.4060 -0.0280 H 1 UNK 0.0650 @BOND 1 1 9 1 2 1 4 1 3 1 2 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 11 10 11 1 @MOLECULE FDBF00800_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.1418 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK 0.0401 3 N 0.0900 2.0440 1.1270 N.ar 1 UNK -0.2455 4 C2 -0.1720 1.1660 0.1580 C.ar 1 UNK 0.0869 5 C3 -0.2000 1.4080 -1.1870 C.ar 1 UNK 0.0174 6 C4 0.0740 2.7110 -1.5870 C.ar 1 UNK 0.0029 7 C5 0.3560 3.6810 -0.6310 C.ar 1 UNK 0.0207 8 C6 0.3510 3.3000 0.7010 C.ar 1 UNK 0.0985 9 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.3771 10 C7 -1.8730 -0.7090 0.2050 C.ar 1 UNK 0.0070 11 C8 -2.9550 0.0150 0.6450 C.ar 1 UNK -0.0017 12 C9 -4.2300 -0.3930 0.2540 C.ar 1 UNK -0.0002 13 C10 -4.3850 -1.5120 -0.5650 C.ar 1 UNK -0.0000 14 C11 -3.2630 -2.2220 -0.9930 C.ar 1 UNK -0.0002 15 C12 -1.9880 -1.8150 -0.6020 C.ar 1 UNK -0.0017 16 H 1.5290 -0.8080 0.3540 H 1 UNK 0.2112 @BOND 1 1 9 1 2 1 4 1 3 1 10 1 4 1 2 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 16 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF00801_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.1095 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK 0.0314 3 N 0.0900 2.0440 1.1270 N.ar 1 UNK -0.2462 4 C2 -0.1720 1.1660 0.1580 C.ar 1 UNK 0.0797 5 C3 -0.2000 1.4080 -1.1870 C.ar 1 UNK 0.0168 6 C4 0.0740 2.7110 -1.5870 C.ar 1 UNK 0.0029 7 C5 0.3560 3.6810 -0.6310 C.ar 1 UNK 0.0207 8 C6 0.3510 3.3000 0.7010 C.ar 1 UNK 0.0985 9 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.3568 10 C7 2.8240 -1.6680 -0.2070 C.3 1 UNK 0.0346 11 C8 1.8260 -0.7200 0.4400 C.3 1 UNK 0.1421 12 H -1.4760 -0.5820 0.3270 H 1 UNK 0.0668 @BOND 1 1 9 1 2 1 4 1 3 1 12 1 4 1 2 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 11 1 12 10 11 1 @MOLECULE FDBF00801_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.1549 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK 0.0386 3 N 0.0900 2.0440 1.1270 N.ar 1 UNK -0.2457 4 C2 -0.1720 1.1660 0.1580 C.ar 1 UNK 0.0860 5 C3 -0.2000 1.4080 -1.1870 C.ar 1 UNK 0.0172 6 C4 0.0740 2.7110 -1.5870 C.ar 1 UNK 0.0029 7 C5 0.3560 3.6810 -0.6310 C.ar 1 UNK 0.0207 8 C6 0.3510 3.3000 0.7010 C.ar 1 UNK 0.0985 9 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.3506 10 C7 2.8240 -1.6680 -0.2070 C.3 1 UNK 0.0058 11 C8 1.8260 -0.7200 0.4400 C.3 1 UNK 0.1381 12 H 3.8540 -1.3860 0.0560 H 1 UNK 0.0338 @BOND 1 1 9 1 2 1 4 1 3 1 2 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 11 1 11 10 12 1 12 10 11 1 @MOLECULE FDBF00802_H_1 20 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6430 -0.7050 -0.2620 O.3 1 UNK -0.2235 2 C 3.5820 0.0620 0.2890 C.3 1 UNK 0.1482 3 C1 2.1900 -0.3570 -0.2740 C.3 1 UNK 0.0092 4 C2 1.3710 0.9190 0.0250 C.3 1 UNK -0.0012 5 C3 -0.0560 0.8520 -0.5260 C.3 1 UNK 0.0004 6 C4 -0.7920 -0.3600 0.1170 C.3 1 UNK 0.0037 7 C5 0.0170 -1.6740 -0.0330 C.3 1 UNK 0.0001 8 C6 1.4870 -1.5450 0.4070 C.3 1 UNK -0.0015 9 C7 -2.2460 -0.4900 -0.4330 C.3 1 UNK 0.0188 10 C8 -2.9900 0.8350 -0.3370 C.2 1 UNK -0.0417 11 C9 -2.2470 2.0550 -0.8230 C.3 1 UNK 0.0221 12 C10 -0.8380 2.1420 -0.2470 C.3 1 UNK 0.0043 13 C11 -4.2510 0.9550 0.1070 C.2 1 UNK 0.0290 14 C12 -5.0560 -0.2460 0.4290 C.2 1 UNK 0.1725 15 O1 -6.1750 -0.1240 0.9200 O.2 1 UNK -0.2914 16 C13 -4.4950 -1.5890 0.0400 C.3 1 UNK 0.0695 17 C14 -2.9980 -1.6230 0.2950 C.3 1 UNK 0.0121 18 C15 2.2850 2.0480 -0.4460 C.3 1 UNK 0.0024 19 C16 3.7150 1.5360 -0.1740 C.3 1 UNK 0.0326 20 H 2.2830 -0.5790 -1.3480 H 1 UNK 0.0343 @BOND 1 1 2 1 2 2 3 1 3 2 19 1 4 3 20 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 18 1 9 5 12 1 10 5 6 1 11 6 9 1 12 6 7 1 13 7 8 1 14 9 10 1 15 9 17 1 16 10 11 1 17 10 13 2 18 11 12 1 19 13 14 1 20 14 16 1 21 14 15 2 22 16 17 1 23 18 19 1 @MOLECULE FDBF00802_H_2 20 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6430 -0.7050 -0.2620 O.3 1 UNK -0.2299 2 C 3.5820 0.0620 0.2890 C.3 1 UNK 0.1085 3 C1 2.1900 -0.3570 -0.2740 C.3 1 UNK 0.0244 4 C2 1.3710 0.9190 0.0250 C.3 1 UNK 0.0021 5 C3 -0.0560 0.8520 -0.5260 C.3 1 UNK 0.0007 6 C4 -0.7920 -0.3600 0.1170 C.3 1 UNK 0.0037 7 C5 0.0170 -1.6740 -0.0330 C.3 1 UNK 0.0004 8 C6 1.4870 -1.5450 0.4070 C.3 1 UNK 0.0021 9 C7 -2.2460 -0.4900 -0.4330 C.3 1 UNK 0.0188 10 C8 -2.9900 0.8350 -0.3370 C.2 1 UNK -0.0417 11 C9 -2.2470 2.0550 -0.8230 C.3 1 UNK 0.0221 12 C10 -0.8380 2.1420 -0.2470 C.3 1 UNK 0.0044 13 C11 -4.2510 0.9550 0.1070 C.2 1 UNK 0.0290 14 C12 -5.0560 -0.2460 0.4290 C.2 1 UNK 0.1725 15 O1 -6.1750 -0.1240 0.9200 O.2 1 UNK -0.2914 16 C13 -4.4950 -1.5890 0.0400 C.3 1 UNK 0.0695 17 C14 -2.9980 -1.6230 0.2950 C.3 1 UNK 0.0121 18 C15 2.2850 2.0480 -0.4460 C.3 1 UNK 0.0023 19 C16 3.7150 1.5360 -0.1740 C.3 1 UNK 0.0264 20 H 3.6510 0.0090 1.3860 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 3 1 3 2 19 1 4 2 20 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 18 1 9 5 12 1 10 5 6 1 11 6 9 1 12 6 7 1 13 7 8 1 14 9 10 1 15 9 17 1 16 10 11 1 17 10 13 2 18 11 12 1 19 13 14 1 20 14 16 1 21 14 15 2 22 16 17 1 23 18 19 1 @MOLECULE FDBF00805_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4170 3.9350 -0.2310 O.3 1 UNK -0.2176 2 C 1.8930 2.6330 0.0930 C.3 1 UNK 0.2140 3 O1 1.3180 0.3090 0.0340 O.3 1 UNK -0.3555 4 C1 2.5130 0.0680 -0.6910 C.3 1 UNK 0.1169 5 C2 0.8050 1.6150 -0.2320 C.3 1 UNK 0.1772 6 H 2.7960 -0.9620 -0.4240 H 1 UNK 0.0650 @BOND 1 1 2 1 2 2 5 1 3 3 4 1 4 3 5 1 5 4 6 1 @MOLECULE FDBF00805_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4170 3.9350 -0.2310 O.3 1 UNK -0.2181 2 C 1.8930 2.6330 0.0930 C.3 1 UNK 0.2071 3 O1 1.3180 0.3090 0.0340 O.3 1 UNK -0.3550 4 C1 2.5130 0.0680 -0.6910 C.3 1 UNK 0.1737 5 C2 0.8050 1.6150 -0.2320 C.3 1 UNK 0.1268 6 H -0.1200 1.7710 0.3430 H 1 UNK 0.0655 @BOND 1 1 2 1 2 2 5 1 3 3 4 1 4 3 5 1 5 5 6 1 @MOLECULE FDBF00805_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6540 1.1760 1.1900 C.3 1 UNK 0.1739 2 O -6.5540 0.9800 0.1070 O.3 1 UNK -0.3484 3 C1 -7.7850 0.4220 0.5480 C.3 1 UNK 0.1742 4 C2 -4.3550 1.7490 0.6560 C.3 1 UNK 0.1692 5 O1 -3.7830 0.8250 -0.2670 O.3 1 UNK -0.3794 6 H -2.6880 0.8280 -0.3630 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF00805_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1810 -1.4630 -0.2620 O.3 1 UNK -0.3550 2 O1 -0.3810 -3.6460 -1.9610 O.3 1 UNK -0.2181 3 C -1.5280 -3.1570 -1.2730 C.3 1 UNK 0.2071 4 C1 -1.0860 -2.5270 0.0410 C.3 1 UNK 0.1268 5 C2 0.2750 -0.8270 0.9200 C.3 1 UNK 0.1737 6 H -1.9410 -2.1160 0.5980 H 1 UNK 0.0655 @BOND 1 1 4 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 6 1 @MOLECULE FDBF00806_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4170 3.9350 -0.2310 O.3 1 UNK -0.2177 2 C 1.8930 2.6330 0.0930 C.3 1 UNK 0.2114 3 O1 1.3180 0.3090 0.0340 O.3 1 UNK -0.3580 4 C1 2.5130 0.0680 -0.6910 C.3 1 UNK 0.1168 5 C2 0.8050 1.6150 -0.2320 C.3 1 UNK 0.1477 6 C3 -0.4790 1.8320 0.5660 C.3 1 UNK 0.0348 7 H 2.7960 -0.9620 -0.4240 H 1 UNK 0.0650 @BOND 1 1 2 1 2 2 5 1 3 3 4 1 4 3 5 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF00806_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4170 3.9350 -0.2310 O.3 1 UNK -0.2177 2 C 1.8930 2.6330 0.0930 C.3 1 UNK 0.2110 3 O1 1.3180 0.3090 0.0340 O.3 1 UNK -0.3512 4 C1 2.5130 0.0680 -0.6910 C.3 1 UNK 0.1741 5 C2 0.8050 1.6150 -0.2320 C.3 1 UNK 0.1440 6 C3 -0.4790 1.8320 0.5660 C.3 1 UNK 0.0060 7 H -1.2550 1.0860 0.3390 H 1 UNK 0.0338 @BOND 1 1 2 1 2 2 5 1 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF00811_H_10 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7140 -0.3400 0.0880 O.3 1 UNK -0.4337 2 C 1.9360 -0.0360 0.6310 C.2 1 UNK 0.4176 3 O1 2.1600 0.0150 1.8360 O.2 1 UNK -0.2248 4 N 2.8550 0.1980 -0.3700 N.am 1 UNK -0.1970 5 C1 -1.5140 -2.1600 -0.6670 C.3 1 UNK 0.0037 6 C2 -1.6630 -0.9350 0.2830 C.3 1 UNK 0.0406 7 C3 -2.7440 -1.2010 1.3490 C.3 1 UNK 0.0037 8 C4 -2.1270 0.2870 -0.5540 C.3 1 UNK 0.0037 9 C5 -0.3360 -0.6060 1.0080 C.3 1 UNK 0.2099 10 H 3.9070 0.4600 -0.1830 H 1 UNK 0.1763 @BOND 1 1 2 1 2 1 9 1 3 2 4 am 4 2 3 2 5 4 10 1 6 5 6 1 7 6 8 1 8 6 9 1 9 6 7 1 @MOLECULE FDBF00811_H_11 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3000 1.4460 0.2510 O.3 1 UNK -0.4325 2 C -2.7090 2.5780 -0.4010 C.2 1 UNK 0.4411 3 O1 -2.9300 2.6520 -1.6050 O.2 1 UNK -0.2228 4 N -2.8410 3.6260 0.4760 N.am 1 UNK -0.0475 5 C1 -1.5140 -2.1600 -0.6670 C.3 1 UNK -0.0228 6 C2 -1.6630 -0.9350 0.2830 C.3 1 UNK 0.0367 7 C3 -2.7440 -1.2010 1.3490 C.3 1 UNK 0.0034 8 C4 -2.1270 0.2870 -0.5540 C.3 1 UNK 0.2097 9 C5 -0.3360 -0.6060 1.0080 C.3 1 UNK 0.0034 10 H -1.2610 -3.1130 -0.1780 H 1 UNK 0.0314 @BOND 1 1 8 1 2 1 2 1 3 2 3 2 4 2 4 am 5 5 10 1 6 5 6 1 7 6 8 1 8 6 9 1 9 6 7 1 @MOLECULE FDBF00811_H_12 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0190 0.4310 0.0510 C.3 1 UNK 0.2099 2 C1 6.2510 -0.4460 -0.1240 C.3 1 UNK 0.0430 3 C2 7.5380 0.3740 -0.0810 C.3 1 UNK -0.0225 4 O 3.8500 -0.3930 -0.0130 O.3 1 UNK -0.4325 5 C3 2.6560 0.2560 0.1280 C.2 1 UNK 0.4411 6 O1 2.5350 1.4640 0.3000 O.2 1 UNK -0.2228 7 N 1.6260 -0.6600 0.0470 N.am 1 UNK -0.0475 8 H 8.4230 -0.2620 -0.2380 H 1 UNK 0.0314 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 8 1 5 4 5 1 6 5 7 am 7 5 6 2 @MOLECULE FDBF00811_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7150 0.4120 0.8150 C.3 1 UNK 0.2059 2 C1 -0.2540 -1.0020 0.3860 C.3 1 UNK 0.0216 3 C2 0.0250 -1.8260 1.6590 C.3 1 UNK -0.0007 4 O -1.0000 1.2350 -0.3080 O.3 1 UNK -0.4328 5 C3 -1.4170 2.5100 -0.0310 C.2 1 UNK 0.4411 6 O1 -1.5550 2.9730 1.0960 O.2 1 UNK -0.2228 7 N -1.6610 3.2050 -1.1900 N.am 1 UNK -0.0475 8 H -1.0050 -1.5010 -0.2430 H 1 UNK 0.0352 @BOND 1 1 4 1 2 1 2 1 3 2 8 1 4 2 3 1 5 4 5 1 6 5 7 am 7 5 6 2 @MOLECULE FDBF00811_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0760 -0.9100 -0.4080 C.3 1 UNK 0.2098 2 C1 -1.3180 -1.7090 -0.5050 C.3 1 UNK -0.0227 3 C2 -0.2540 -1.0020 0.3860 C.3 1 UNK 0.0397 4 C3 0.0250 -1.8260 1.6590 C.3 1 UNK 0.0035 5 O 2.0990 -0.2700 0.3430 O.3 1 UNK -0.4325 6 C4 3.3130 -0.1420 -0.2780 C.2 1 UNK 0.4411 7 O1 3.5660 -0.5360 -1.4110 O.2 1 UNK -0.2228 8 N 4.2150 0.4890 0.5420 N.am 1 UNK -0.0475 9 H -2.3100 -1.8390 -0.0480 H 1 UNK 0.0314 @BOND 1 1 5 1 2 1 3 1 3 2 9 1 4 2 3 1 5 3 4 1 6 5 6 1 7 6 7 2 8 6 8 am @MOLECULE FDBF00811_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0760 -0.9100 -0.4080 C.3 1 UNK 0.2098 2 C1 -0.7150 0.4120 0.8150 C.3 1 UNK -0.0227 3 C2 -0.2540 -1.0020 0.3860 C.3 1 UNK 0.0397 4 C3 0.0250 -1.8260 1.6590 C.3 1 UNK 0.0035 5 O 2.0990 -0.2700 0.3430 O.3 1 UNK -0.4325 6 C4 3.3130 -0.1420 -0.2780 C.2 1 UNK 0.4411 7 O1 3.5660 -0.5360 -1.4110 O.2 1 UNK -0.2228 8 N 4.2150 0.4890 0.5420 N.am 1 UNK -0.0475 9 H -0.9360 1.0490 -0.0540 H 1 UNK 0.0314 @BOND 1 1 5 1 2 1 3 1 3 2 9 1 4 2 3 1 5 3 4 1 6 5 6 1 7 6 7 2 8 6 8 am @MOLECULE FDBF00811_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7150 0.4120 0.8150 C.3 1 UNK 0.2098 2 C1 -1.3180 -1.7090 -0.5050 C.3 1 UNK -0.0227 3 C2 -0.2540 -1.0020 0.3860 C.3 1 UNK 0.0397 4 C3 0.0250 -1.8260 1.6590 C.3 1 UNK 0.0035 5 O -1.0000 1.2350 -0.3080 O.3 1 UNK -0.4325 6 C4 -1.4170 2.5100 -0.0310 C.2 1 UNK 0.4411 7 O1 -1.5550 2.9730 1.0960 O.2 1 UNK -0.2228 8 N -1.6610 3.2050 -1.1900 N.am 1 UNK -0.0475 9 H -2.3100 -1.8390 -0.0480 H 1 UNK 0.0314 @BOND 1 1 5 1 2 1 3 1 3 2 9 1 4 2 3 1 5 3 4 1 6 5 6 1 7 6 8 am 8 6 7 2 @MOLECULE FDBF00811_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0760 -0.9100 -0.4080 C.3 1 UNK -0.0227 2 C1 -0.7150 0.4120 0.8150 C.3 1 UNK 0.2098 3 C2 -0.2540 -1.0020 0.3860 C.3 1 UNK 0.0397 4 C3 0.0250 -1.8260 1.6590 C.3 1 UNK 0.0035 5 O -1.0000 1.2350 -0.3080 O.3 1 UNK -0.4325 6 C4 -1.4170 2.5100 -0.0310 C.2 1 UNK 0.4411 7 O1 -1.5550 2.9730 1.0960 O.2 1 UNK -0.2228 8 N -1.6610 3.2050 -1.1900 N.am 1 UNK -0.0475 9 H 1.8680 -0.4140 0.1730 H 1 UNK 0.0314 @BOND 1 1 9 1 2 1 3 1 3 2 5 1 4 2 3 1 5 3 4 1 6 5 6 1 7 6 8 am 8 6 7 2 @MOLECULE FDBF00811_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0760 -0.9100 -0.4080 C.3 1 UNK 0.2097 2 C1 -0.7150 0.4120 0.8150 C.3 1 UNK -0.0228 3 C2 -1.3180 -1.7090 -0.5050 C.3 1 UNK 0.0034 4 C3 -0.2540 -1.0020 0.3860 C.3 1 UNK 0.0367 5 C4 0.0250 -1.8260 1.6590 C.3 1 UNK 0.0034 6 O 2.0990 -0.2700 0.3430 O.3 1 UNK -0.4325 7 C5 3.3130 -0.1420 -0.2780 C.2 1 UNK 0.4411 8 O1 3.5660 -0.5360 -1.4110 O.2 1 UNK -0.2228 9 N 4.2150 0.4890 0.5420 N.am 1 UNK -0.0475 10 H -0.9360 1.0490 -0.0540 H 1 UNK 0.0314 @BOND 1 1 6 1 2 1 4 1 3 2 10 1 4 2 4 1 5 3 4 1 6 4 5 1 7 6 7 1 8 7 8 2 9 7 9 am @MOLECULE FDBF00811_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7140 -0.3400 0.0880 O.3 1 UNK -0.4337 2 C 1.9360 -0.0360 0.6310 C.2 1 UNK 0.4176 3 O1 2.1600 0.0150 1.8360 O.2 1 UNK -0.2248 4 N 2.8550 0.1980 -0.3700 N.am 1 UNK -0.1970 5 C1 -1.6630 -0.9350 0.2830 C.3 1 UNK 0.0475 6 C2 -2.7440 -1.2010 1.3490 C.3 1 UNK 0.0040 7 C3 -0.3360 -0.6060 1.0080 C.3 1 UNK 0.2102 8 H 3.9070 0.4600 -0.1830 H 1 UNK 0.1763 @BOND 1 1 2 1 2 1 7 1 3 2 4 am 4 2 3 2 5 4 8 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF00811_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7140 -0.3400 0.0880 O.3 1 UNK -0.4337 2 C 1.9360 -0.0360 0.6310 C.2 1 UNK 0.4176 3 O1 2.1600 0.0150 1.8360 O.2 1 UNK -0.2248 4 N 2.8550 0.1980 -0.3700 N.am 1 UNK -0.1970 5 C1 -1.6630 -0.9350 0.2830 C.3 1 UNK 0.0439 6 C2 -2.7440 -1.2010 1.3490 C.3 1 UNK 0.0038 7 C3 -2.1270 0.2870 -0.5540 C.3 1 UNK 0.0038 8 C4 -0.3360 -0.6060 1.0080 C.3 1 UNK 0.2100 9 H 3.9070 0.4600 -0.1830 H 1 UNK 0.1763 @BOND 1 1 2 1 2 1 8 1 3 2 4 am 4 2 3 2 5 4 9 1 6 5 7 1 7 5 8 1 8 5 6 1 @MOLECULE FDBF00811_H_9 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3000 1.4460 0.2510 O.3 1 UNK -0.4328 2 C -2.7090 2.5780 -0.4010 C.2 1 UNK 0.4411 3 O1 -2.9300 2.6520 -1.6050 O.2 1 UNK -0.2228 4 N -2.8410 3.6260 0.4760 N.am 1 UNK -0.0475 5 C1 -1.6630 -0.9350 0.2830 C.3 1 UNK 0.0217 6 C2 -2.7440 -1.2010 1.3490 C.3 1 UNK -0.0006 7 C3 -2.1270 0.2870 -0.5540 C.3 1 UNK 0.2061 8 C4 -0.3360 -0.6060 1.0080 C.3 1 UNK -0.0006 9 H -1.5580 -1.8000 -0.3880 H 1 UNK 0.0354 @BOND 1 1 7 1 2 1 2 1 3 2 3 2 4 2 4 am 5 5 7 1 6 5 9 1 7 5 8 1 8 5 6 1 @MOLECULE FDBF00813_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3970 -3.2130 1.1060 S.3 1 UNK 0.1057 2 N 3.1180 -1.7010 1.1920 N.2 1 UNK -0.1975 3 C 2.2800 -0.8980 0.5310 C.2 1 UNK 0.1017 4 C1 1.1340 -1.5380 0.0070 C.2 1 UNK 0.2868 5 N1 1.0180 -2.8400 0.2250 N.am 1 UNK -0.1194 6 O 0.1280 -0.9520 -0.7050 O.2 1 UNK -0.2664 7 H 2.4400 0.1800 0.3870 H 1 UNK 0.0891 @BOND 1 1 5 2 2 1 2 1 3 2 3 2 4 3 4 1 5 3 7 1 6 4 6 2 7 4 5 1 @MOLECULE FDBF00814_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7460 -0.1440 0.3040 C.3 1 UNK -0.1007 2 N -4.0600 0.1610 -0.3160 N.4 1 UNK 0.3854 3 C1 -3.8760 0.7200 -1.7340 C.3 1 UNK -0.1007 4 C2 -4.9250 -1.1030 -0.4090 C.3 1 UNK -0.0584 5 C3 -4.2100 -2.1120 -1.2930 C.3 1 UNK -0.0229 6 C4 -6.2870 -0.7160 -0.9620 C.3 1 UNK -0.0229 7 H -4.6070 0.9080 0.2780 H 1 UNK -0.0798 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF00814_H_11 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.0600 0.1610 -0.3160 N.3 1 UNK -0.2974 2 C -3.8760 0.7200 -1.7340 C.3 1 UNK 0.0858 3 C1 -4.9250 -1.1030 -0.4090 C.3 1 UNK 0.0541 4 C2 -4.2100 -2.1120 -1.2930 C.3 1 UNK 0.0171 5 C3 -6.2870 -0.7160 -0.9620 C.3 1 UNK 0.0171 6 H -4.6070 0.9080 0.2780 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF00814_H_12 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.0600 0.1610 -0.3160 N.3 1 UNK -0.2974 2 C -3.8760 0.7200 -1.7340 C.3 1 UNK 0.0858 3 C1 -4.9250 -1.1030 -0.4090 C.3 1 UNK 0.0541 4 C2 -4.2100 -2.1120 -1.2930 C.3 1 UNK 0.0171 5 C3 -6.2870 -0.7160 -0.9620 C.3 1 UNK 0.0171 6 H -3.0860 -0.0650 0.1430 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF00814_H_13 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8220 1.9520 -0.7920 C.3 1 UNK -0.0089 2 C1 0.9520 1.9700 -0.0830 C.3 1 UNK 0.1074 3 C2 -1.0190 3.2480 -0.5770 C.3 1 UNK 0.0687 4 C3 -1.9310 4.3630 -0.0650 C.3 1 UNK 0.0185 5 N 0.0720 3.0340 0.3740 N.3 1 UNK -0.2183 6 H -2.2700 1.5270 0.1180 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 6 1 3 2 5 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF00814_H_14 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6250 0.1800 -0.9290 C.3 1 UNK 0.0459 2 C1 1.6710 0.2720 0.8740 C.3 1 UNK 0.0173 3 N -0.6840 0.1940 0.1890 N.3 1 UNK -0.2767 4 C2 -1.0420 1.2350 1.1500 C.3 1 UNK 0.0893 5 C3 0.6830 0.4000 -0.2990 C.3 1 UNK 0.0573 6 C4 0.7510 1.7690 -0.9760 C.3 1 UNK 0.0173 7 H -2.6550 -0.0140 -0.5950 H 1 UNK 0.0495 @BOND 1 1 7 1 2 1 3 1 3 2 5 1 4 3 5 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF00814_H_15 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0858 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK 0.0171 3 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2974 4 C2 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0541 5 C3 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0171 6 H -2.0290 1.3770 0.1900 H 1 UNK 0.1232 @BOND 1 1 3 1 2 2 4 1 3 3 4 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF00814_H_16 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3700 1.4680 0.2740 C.3 1 UNK 0.0858 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK 0.0171 3 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2974 4 C2 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0541 5 C3 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0171 6 H -0.9830 0.3160 -0.8320 H 1 UNK 0.1232 @BOND 1 1 3 1 2 2 4 1 3 3 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF00814_H_17 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0893 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0459 3 C2 1.2150 1.8920 -0.7290 C.3 1 UNK 0.0173 4 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2767 5 C3 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0573 6 C4 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0173 7 H -2.3730 2.2670 1.0290 H 1 UNK 0.0495 @BOND 1 1 4 1 2 2 4 1 3 2 7 1 4 3 5 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF00814_H_18 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6860 -0.3180 1.7270 C.3 1 UNK 0.0534 2 C1 2.1090 -0.4180 3.1960 C.3 1 UNK 0.0170 3 C2 0.1710 -0.0060 1.6230 C.3 1 UNK -0.0103 4 N 2.4940 0.7220 1.0870 N.3 1 UNK -0.2719 5 C3 3.9140 0.3860 1.1680 C.3 1 UNK 0.0896 6 C4 2.2380 2.0200 1.7100 C.3 1 UNK 0.0896 7 H -0.2950 0.0220 0.6270 H 1 UNK 0.0326 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 3 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF00814_H_19 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7480 0.0330 -0.8500 C.3 1 UNK -0.0102 2 N 3.1110 -0.2520 -0.2940 N.3 1 UNK -0.2196 3 C1 3.3900 1.0960 -0.7520 C.3 1 UNK 0.1073 4 C2 1.7540 -0.3280 0.2740 C.3 1 UNK 0.0556 5 C3 1.6970 0.6620 1.4460 C.3 1 UNK 0.0171 6 C4 1.5600 -1.7590 0.7930 C.3 1 UNK 0.0171 7 H -0.3150 0.0550 -0.5660 H 1 UNK 0.0326 @BOND 1 1 7 1 2 1 4 1 3 2 3 1 4 2 4 1 5 4 6 1 6 4 5 1 @MOLECULE FDBF00814_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4160 0.5050 -0.1360 C.3 1 UNK 0.0629 2 C1 -3.5930 2.7540 -0.2920 C.3 1 UNK 0.0725 3 C2 -3.3090 3.9640 0.5920 C.3 1 UNK 0.0188 4 C3 -2.5200 2.5960 -1.3650 C.3 1 UNK 0.0188 5 N -3.6620 1.5560 0.5340 N.3 1 UNK -0.2240 6 H -4.4440 -0.4230 0.4530 H 1 UNK 0.0510 @BOND 1 1 6 1 2 1 5 1 3 2 4 1 4 2 5 1 5 2 3 1 @MOLECULE FDBF00814_H_20 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9730 -0.2160 0.3700 N.4 1 UNK 0.3854 2 C 2.8910 -0.1440 1.9000 C.3 1 UNK -0.1007 3 C1 1.7370 0.3280 -0.2500 C.3 1 UNK -0.1007 4 C2 4.2030 0.5810 -0.0820 C.3 1 UNK -0.0584 5 C3 4.0140 2.0330 0.3290 C.3 1 UNK -0.0229 6 C4 5.4390 -0.0390 0.5500 C.3 1 UNK -0.0229 7 H 3.1220 -1.2680 0.0840 H 1 UNK -0.0798 @BOND 1 1 3 1 2 1 4 1 3 1 7 1 4 1 2 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF00814_H_21 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9730 -0.2160 0.3700 N.3 1 UNK -0.2767 2 C 2.8910 -0.1440 1.9000 C.3 1 UNK 0.0893 3 C1 1.7370 0.3280 -0.2500 C.3 1 UNK 0.0459 4 C2 3.1800 -1.6830 -0.0290 C.3 1 UNK 0.0573 5 C3 2.0280 -2.5020 0.5290 C.3 1 UNK 0.0173 6 C4 3.2630 -1.7630 -1.5450 C.3 1 UNK 0.0173 7 H 0.8740 -0.2510 0.1130 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 3 7 1 5 4 6 1 6 4 5 1 @MOLECULE FDBF00814_H_22 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5350 -1.2200 -1.6000 C.3 1 UNK 0.0541 2 C1 3.1360 -0.5680 -2.9190 C.3 1 UNK 0.0171 3 C2 4.0450 -0.1800 -0.6060 C.3 1 UNK 0.0171 4 C3 1.5120 -1.0150 -0.3210 C.3 1 UNK 0.0858 5 N 2.3860 -1.9350 -1.0420 N.3 1 UNK -0.2974 6 H 2.7240 -2.7450 -0.3800 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF00814_H_23 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8740 2.0730 0.8820 C.3 1 UNK 0.0170 2 C1 -1.5960 2.1170 0.0170 C.3 1 UNK 0.0534 3 C2 -1.7320 4.4490 -0.6180 C.3 1 UNK 0.0896 4 N -1.7230 3.0640 -1.1050 N.3 1 UNK -0.2719 5 C3 -2.9180 2.8090 -1.9270 C.3 1 UNK 0.0896 6 C4 -1.2480 0.7080 -0.5110 C.3 1 UNK -0.0103 7 H -0.5920 0.1440 0.1680 H 1 UNK 0.0326 @BOND 1 1 2 1 2 2 4 1 3 2 6 1 4 3 4 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF00814_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2990 -1.0820 0.2270 C.3 1 UNK 0.0725 2 C1 -2.9620 -1.9590 -0.9760 C.3 1 UNK 0.0188 3 C2 -4.7680 -1.2210 0.6120 C.3 1 UNK 0.0188 4 C3 -1.5800 0.4810 -0.3780 C.3 1 UNK 0.0629 5 N -3.0050 0.3100 -0.0670 N.3 1 UNK -0.2240 6 H -0.9740 0.0920 0.4540 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 5 1 5 4 6 1 @MOLECULE FDBF00814_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2974 2 C -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0858 3 C1 -3.6040 0.9050 -0.0390 C.3 1 UNK 0.0541 4 C2 -4.4260 -0.3800 -0.0410 C.3 1 UNK 0.0171 5 C3 -3.6630 1.5920 1.3220 C.3 1 UNK 0.0171 6 H -2.1760 0.0600 -1.3510 H 1 UNK 0.1232 @BOND 1 1 6 1 2 1 2 1 3 1 3 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF00814_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2240 2 C -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0629 3 C1 -2.1630 -0.1170 -1.6670 C.3 1 UNK 0.0725 4 C2 -2.7690 0.7540 -2.7630 C.3 1 UNK 0.0188 5 C3 -0.7220 -0.4930 -2.0020 C.3 1 UNK 0.0188 6 H -0.3720 1.5740 -0.6750 H 1 UNK 0.0510 @BOND 1 1 3 1 2 1 2 1 3 2 6 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF00814_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7800 0.5840 0.5630 N.3 1 UNK -0.2719 2 C 2.9020 -0.2570 1.7530 C.3 1 UNK 0.0896 3 C1 4.0820 1.1320 0.1870 C.3 1 UNK 0.0896 4 C2 0.4020 1.1110 1.0980 C.3 1 UNK -0.0103 5 C3 1.8200 1.6630 0.7980 C.3 1 UNK 0.0534 6 C4 2.3220 2.5070 1.9730 C.3 1 UNK 0.0170 7 H -0.1050 0.5490 0.3000 H 1 UNK 0.0326 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 7 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF00814_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8560 0.6580 0.9360 C.3 1 UNK 0.0592 2 C1 -4.9060 1.3810 0.0850 C.3 1 UNK 0.0174 3 C2 -2.7520 1.6360 1.3540 C.3 1 UNK 0.0174 4 C3 -4.5140 0.0470 2.1780 C.3 1 UNK 0.0174 5 N -3.2500 -0.4210 0.1490 N.3 1 UNK -0.2253 6 C4 -2.6030 0.1140 -1.0370 C.3 1 UNK 0.0629 7 H -2.1420 -0.6760 -1.6480 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 1 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF00814_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7640 -3.3270 -0.4840 C.3 1 UNK 0.0687 2 C1 1.0140 -3.6330 -1.9610 C.3 1 UNK 0.0185 3 C2 1.7900 -2.3010 0.0330 C.3 1 UNK -0.0089 4 C3 -0.8630 -2.5240 1.0860 C.3 1 UNK 0.1074 5 N -0.6020 -2.8330 -0.3100 N.3 1 UNK -0.2183 6 H 1.8140 -1.3500 -0.5190 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF00814_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6220 -1.5650 -0.3900 C.3 1 UNK -0.0103 2 C1 -0.0980 -2.1640 0.9180 C.3 1 UNK 0.0534 3 C2 -1.1010 -2.0190 2.0630 C.3 1 UNK 0.0170 4 N 0.1790 -3.5870 0.7140 N.3 1 UNK -0.2719 5 C3 1.1360 -3.7680 -0.3760 C.3 1 UNK 0.0896 6 C4 -1.0600 -4.3120 0.4330 C.3 1 UNK 0.0896 7 H -0.8560 -0.4970 -0.2600 H 1 UNK 0.0326 @BOND 1 1 7 1 2 1 2 1 3 2 4 1 4 2 3 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF00814_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7460 -0.1440 0.3040 C.3 1 UNK 0.0459 2 N -4.0600 0.1610 -0.3160 N.3 1 UNK -0.2767 3 C1 -3.8760 0.7200 -1.7340 C.3 1 UNK 0.0893 4 C2 -4.9250 -1.1030 -0.4090 C.3 1 UNK 0.0573 5 C3 -4.2100 -2.1120 -1.2930 C.3 1 UNK 0.0173 6 C4 -6.2870 -0.7160 -0.9620 C.3 1 UNK 0.0173 7 H -2.1390 0.7730 0.3380 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF00815_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4160 0.5050 -0.1360 C.3 1 UNK 0.1171 2 C1 -3.5930 2.7540 -0.2920 C.3 1 UNK 0.0730 3 C2 -3.3090 3.9640 0.5920 C.3 1 UNK 0.0188 4 C3 -2.5200 2.5960 -1.3650 C.3 1 UNK 0.0188 5 O -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.2262 6 C4 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.1480 7 N -3.6620 1.5560 0.5340 N.3 1 UNK -0.2171 8 H -3.4570 -1.1870 0.9140 H 1 UNK 0.0676 @BOND 1 1 7 1 2 1 6 1 3 2 4 1 4 2 7 1 5 2 3 1 6 5 6 1 7 6 8 1 @MOLECULE FDBF00815_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8560 0.6580 0.9360 C.3 1 UNK 0.0596 2 C1 -4.9060 1.3810 0.0850 C.3 1 UNK 0.0174 3 C2 -2.7520 1.6360 1.3540 C.3 1 UNK 0.0174 4 C3 -4.5140 0.0470 2.1780 C.3 1 UNK 0.0174 5 N -3.2500 -0.4210 0.1490 N.3 1 UNK -0.2184 6 C4 -2.6030 0.1140 -1.0370 C.3 1 UNK 0.1170 7 O -1.3190 -0.3670 -3.0060 O.3 1 UNK -0.2262 8 C5 -1.9610 -0.9850 -1.8870 C.3 1 UNK 0.1480 9 H -1.2160 -1.5800 -1.3400 H 1 UNK 0.0676 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 1 4 1 5 5 6 1 6 6 8 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF00815_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7640 -3.3270 -0.4840 C.3 1 UNK 0.0687 2 C1 1.0140 -3.6330 -1.9610 C.3 1 UNK 0.0185 3 C2 1.7900 -2.3010 0.0330 C.3 1 UNK -0.0089 4 C3 -0.8630 -2.5240 1.0860 C.3 1 UNK 0.1241 5 O -2.5390 -1.7100 2.6460 O.3 1 UNK -0.2188 6 C4 -2.2940 -2.0040 1.2710 C.3 1 UNK 0.2008 7 N -0.6020 -2.8330 -0.3100 N.3 1 UNK -0.2170 8 H 1.8140 -1.3500 -0.5190 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 7 1 3 1 3 1 4 3 8 1 5 4 7 1 6 4 6 1 7 5 6 1 @MOLECULE FDBF00815_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9340 -1.8820 -0.4530 C.3 1 UNK 0.1559 2 C1 -1.4920 -1.5350 -0.1190 C.3 1 UNK 0.1203 3 O -3.7760 -1.3660 0.5700 O.3 1 UNK -0.3805 4 C2 0.0770 0.2390 0.2720 C.3 1 UNK 0.0730 5 C3 0.1160 1.6720 0.8050 C.3 1 UNK 0.0188 6 N -1.3130 -0.0940 -0.0520 N.3 1 UNK -0.2168 7 C4 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0188 8 H -4.7900 -1.0610 0.2710 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 3 1 3 2 6 1 4 3 8 1 5 4 7 1 6 4 6 1 7 4 5 1 @MOLECULE FDBF00815_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9020 2.0500 -0.9160 C.3 1 UNK -0.0089 2 C1 -0.4500 3.1360 0.3840 C.3 1 UNK 0.1241 3 N 0.5280 2.3870 -0.3860 N.3 1 UNK -0.2170 4 C2 1.8770 2.9140 -0.1590 C.3 1 UNK 0.0687 5 C3 1.9030 4.3770 -0.6040 C.3 1 UNK 0.0185 6 O -2.8150 3.3370 0.9060 O.3 1 UNK -0.2188 7 C4 -1.8640 2.5900 0.1480 C.3 1 UNK 0.2008 8 H 2.8850 0.9890 -0.6230 H 1 UNK 0.0327 @BOND 1 1 8 1 2 1 4 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF00815_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5130 -1.3430 0.4690 C.3 1 UNK 0.0726 2 C1 -2.8570 -2.3710 -0.4490 C.3 1 UNK 0.0188 3 C2 -4.9300 -1.7660 0.8410 C.3 1 UNK 0.0188 4 N -3.5500 -0.0430 -0.1760 N.3 1 UNK -0.2224 5 C3 -2.1890 0.4170 -0.4860 C.3 1 UNK 0.0839 6 O -1.9150 1.2740 1.7970 O.3 1 UNK -0.2192 7 C4 -1.3170 0.4270 0.8050 C.3 1 UNK 0.1950 8 H -2.2390 1.3980 -0.9820 H 1 UNK 0.0525 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 5 1 5 5 8 1 6 5 7 1 7 6 7 1 @MOLECULE FDBF00815_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2140 0.6550 1.2190 C.3 1 UNK 0.1237 2 C1 -1.4100 -0.0600 -0.3970 C.3 1 UNK 0.0410 3 C2 -1.6040 -1.0440 -1.5590 C.3 1 UNK 0.0132 4 C3 -1.5020 1.3810 -0.9150 C.3 1 UNK 0.0132 5 N -0.0580 -0.2510 0.1060 N.3 1 UNK -0.2219 6 O 1.8590 1.3610 2.8630 O.3 1 UNK -0.2188 7 C4 1.6470 0.4750 1.7570 C.3 1 UNK 0.2008 8 H -2.1070 -0.2520 0.4330 H 1 UNK 0.0489 @BOND 1 1 5 1 2 1 7 1 3 2 3 1 4 2 4 1 5 2 5 1 6 2 8 1 7 6 7 1 @MOLECULE FDBF00815_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2140 0.6550 1.2190 C.3 1 UNK 0.1240 2 C1 -2.3930 -0.3300 0.7730 C.3 1 UNK -0.0102 3 C2 -1.4100 -0.0600 -0.3970 C.3 1 UNK 0.0557 4 C3 -1.6040 -1.0440 -1.5590 C.3 1 UNK 0.0171 5 C4 -1.5020 1.3810 -0.9150 C.3 1 UNK 0.0171 6 N -0.0580 -0.2510 0.1060 N.3 1 UNK -0.2183 7 O 1.8590 1.3610 2.8630 O.3 1 UNK -0.2188 8 C5 1.6470 0.4750 1.7570 C.3 1 UNK 0.2008 9 H -3.4640 -0.2600 0.5360 H 1 UNK 0.0326 @BOND 1 1 6 1 2 1 8 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 5 1 7 3 6 1 8 7 8 1 @MOLECULE FDBF00817_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3970 -3.2130 1.1060 S.2 1 UNK 0.1159 2 N 3.1180 -1.7010 1.1920 N.ar 1 UNK -0.1892 3 C 2.2800 -0.8980 0.5310 C.ar 1 UNK 0.1200 4 C1 1.1340 -1.5380 0.0070 C.ar 1 UNK 0.0658 5 N1 1.0180 -2.8400 0.2250 N.ar 1 UNK -0.1986 6 H 0.3230 -1.0650 -0.5670 H 1 UNK 0.0859 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 6 1 6 4 5 ar @MOLECULE FDBF00821_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.2232 2 C 0.7870 0.1410 2.0350 C.3 1 UNK 0.1520 3 C1 0.7280 1.3600 1.1180 C.3 1 UNK 0.0309 4 C2 -0.5870 2.0600 1.5320 C.3 1 UNK 0.0072 5 C3 -1.4900 0.9290 2.0990 C.3 1 UNK 0.0072 6 C4 -0.6500 -0.3540 2.0050 C.3 1 UNK 0.0332 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK 0.0255 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK -0.0339 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0267 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK 0.0261 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0046 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK -0.0010 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK -0.0087 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK -0.0493 15 O1 3.1220 2.3180 -1.4630 O.3 1 UNK -0.2204 16 C13 3.3140 1.1600 -0.6500 C.3 1 UNK 0.1821 17 C14 1.9570 2.2520 1.2520 C.3 1 UNK 0.0052 18 C15 3.2570 1.5600 0.8320 C.3 1 UNK 0.0356 19 H -4.1630 -0.6440 -0.5720 H 1 UNK 0.0627 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 17 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 8 1 11 8 14 ar 12 8 9 ar 13 9 11 ar 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 19 1 19 15 16 1 20 16 18 1 21 17 18 1 @MOLECULE FDBF00821_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.2232 2 C 0.7870 0.1410 2.0350 C.3 1 UNK 0.1520 3 C1 0.7280 1.3600 1.1180 C.3 1 UNK 0.0308 4 C2 -0.5870 2.0600 1.5320 C.3 1 UNK 0.0072 5 C3 -1.4900 0.9290 2.0990 C.3 1 UNK 0.0073 6 C4 -0.6500 -0.3540 2.0050 C.3 1 UNK 0.0332 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK 0.0261 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK -0.0261 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0261 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK 0.0261 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0046 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK -0.0003 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK -0.0003 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK -0.0046 15 O1 3.1220 2.3180 -1.4630 O.3 1 UNK -0.2277 16 C13 3.3140 1.1600 -0.6500 C.3 1 UNK 0.1307 17 C14 1.9570 2.2520 1.2520 C.3 1 UNK 0.0048 18 C15 3.2570 1.5600 0.8320 C.3 1 UNK 0.0286 19 H 4.2710 0.6990 -0.9390 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 17 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 8 1 11 8 14 ar 12 8 9 ar 13 9 11 ar 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 1 19 16 19 1 20 16 18 1 21 17 18 1 @MOLECULE FDBF00822_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.2235 2 C 0.7870 0.1410 2.0350 C.3 1 UNK 0.1481 3 C1 0.7280 1.3600 1.1180 C.3 1 UNK 0.0085 4 C2 -0.5870 2.0600 1.5320 C.3 1 UNK 0.0033 5 C3 -1.4900 0.9290 2.0990 C.3 1 UNK 0.0071 6 C4 -0.6500 -0.3540 2.0050 C.3 1 UNK 0.0329 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK 0.0293 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK 0.0128 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0231 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK 0.0259 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0044 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK 0.0029 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK 0.0417 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK 0.1914 15 O1 -4.3190 -0.8360 -0.4830 O.3 1 UNK -0.2869 16 H 1.6150 2.0040 1.2140 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 16 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 8 1 11 8 14 ar 12 8 9 ar 13 9 11 ar 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 1 @MOLECULE FDBF00822_H_2 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.2231 2 C 0.7870 0.1410 2.0350 C.3 1 UNK 0.1520 3 C1 0.7280 1.3600 1.1180 C.3 1 UNK 0.0332 4 C2 -0.5870 2.0600 1.5320 C.3 1 UNK 0.0073 5 C3 -1.4900 0.9290 2.0990 C.3 1 UNK 0.0074 6 C4 -0.6500 -0.3540 2.0050 C.3 1 UNK 0.0332 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK 0.0292 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK 0.0076 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0233 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK 0.0262 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0044 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK 0.0028 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK 0.0363 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK 0.1293 15 O1 -4.3190 -0.8360 -0.4830 O.3 1 UNK -0.5058 16 H -4.0960 -1.8580 -0.8230 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 10 1 6 4 5 1 7 5 7 1 8 5 6 1 9 7 8 1 10 8 14 ar 11 8 9 ar 12 9 11 ar 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 18 15 16 1 @MOLECULE FDBF00822_H_3 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.2232 2 C 0.7870 0.1410 2.0350 C.3 1 UNK 0.1520 3 C1 0.7280 1.3600 1.1180 C.3 1 UNK 0.0308 4 C2 -0.5870 2.0600 1.5320 C.3 1 UNK 0.0072 5 C3 -1.4900 0.9290 2.0990 C.3 1 UNK 0.0074 6 C4 -0.6500 -0.3540 2.0050 C.3 1 UNK 0.0332 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK 0.0292 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK 0.0076 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0233 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK 0.0262 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0044 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK 0.0028 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK 0.0363 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK 0.1293 15 O1 -4.3190 -0.8360 -0.4830 O.3 1 UNK -0.5058 16 C13 1.9570 2.2520 1.2520 C.3 1 UNK 0.0026 17 H -4.0960 -1.8580 -0.8230 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 16 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 8 1 11 8 14 ar 12 8 9 ar 13 9 11 ar 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 1 19 15 17 1 @MOLECULE FDBF00822_H_4 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.2232 2 C 0.7870 0.1410 2.0350 C.3 1 UNK 0.1516 3 C1 0.7280 1.3600 1.1180 C.3 1 UNK 0.0266 4 C2 -0.5870 2.0600 1.5320 C.3 1 UNK 0.0069 5 C3 -1.4900 0.9290 2.0990 C.3 1 UNK 0.0074 6 C4 -0.6500 -0.3540 2.0050 C.3 1 UNK 0.0332 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK 0.0294 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK 0.0128 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0231 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK 0.0262 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0044 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK 0.0029 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK 0.0417 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK 0.1914 15 O1 -4.3190 -0.8360 -0.4830 O.3 1 UNK -0.2869 16 C13 1.9570 2.2520 1.2520 C.3 1 UNK -0.0238 17 H 2.8910 1.7550 0.9500 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 16 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 8 1 11 8 14 ar 12 8 9 ar 13 9 11 ar 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 1 19 16 17 1 @MOLECULE FDBF00822_H_5 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.2232 2 C 0.7870 0.1410 2.0350 C.3 1 UNK 0.1520 3 C1 0.7280 1.3600 1.1180 C.3 1 UNK 0.0308 4 C2 -0.5870 2.0600 1.5320 C.3 1 UNK 0.0072 5 C3 -1.4900 0.9290 2.0990 C.3 1 UNK 0.0074 6 C4 -0.6500 -0.3540 2.0050 C.3 1 UNK 0.0332 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK 0.0292 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK 0.0076 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0233 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK 0.0262 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0044 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK 0.0028 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK 0.0363 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK 0.1293 15 O1 -4.3190 -0.8360 -0.4830 O.3 1 UNK -0.5058 16 C13 1.9570 2.2520 1.2520 C.3 1 UNK 0.0025 17 C14 3.2570 1.5600 0.8320 C.3 1 UNK 0.0001 18 H -4.0960 -1.8580 -0.8230 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 16 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 8 1 11 8 14 ar 12 8 9 ar 13 9 11 ar 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 1 19 15 18 1 20 16 17 1 @MOLECULE FDBF00822_H_6 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.2232 2 C 0.7870 0.1410 2.0350 C.3 1 UNK 0.1519 3 C1 0.7280 1.3600 1.1180 C.3 1 UNK 0.0305 4 C2 -0.5870 2.0600 1.5320 C.3 1 UNK 0.0072 5 C3 -1.4900 0.9290 2.0990 C.3 1 UNK 0.0074 6 C4 -0.6500 -0.3540 2.0050 C.3 1 UNK 0.0332 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK 0.0294 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK 0.0128 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0231 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK 0.0262 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0044 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK 0.0029 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK 0.0417 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK 0.1914 15 O1 -4.3190 -0.8360 -0.4830 O.3 1 UNK -0.2869 16 C13 1.9570 2.2520 1.2520 C.3 1 UNK -0.0020 17 C14 3.2570 1.5600 0.8320 C.3 1 UNK -0.0263 18 H 3.2980 1.2730 -0.2300 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 16 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 8 1 11 8 14 ar 12 8 9 ar 13 9 11 ar 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 1 19 16 17 1 20 17 18 1 @MOLECULE FDBF00824_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.2232 2 C 0.7870 0.1410 2.0350 C.3 1 UNK 0.1520 3 C1 0.7280 1.3600 1.1180 C.3 1 UNK 0.0308 4 C2 -0.5870 2.0600 1.5320 C.3 1 UNK 0.0072 5 C3 -1.4900 0.9290 2.0990 C.3 1 UNK 0.0072 6 C4 -0.6500 -0.3540 2.0050 C.3 1 UNK 0.0332 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK 0.0255 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK -0.0339 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0267 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK 0.0261 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0046 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK -0.0010 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK -0.0087 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK -0.0493 15 C13 1.9570 2.2520 1.2520 C.3 1 UNK 0.0026 16 H -4.1630 -0.6440 -0.5720 H 1 UNK 0.0627 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 15 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 8 1 11 8 14 ar 12 8 9 ar 13 9 11 ar 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 16 1 @MOLECULE FDBF00824_H_2 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.2232 2 C 0.7870 0.1410 2.0350 C.3 1 UNK 0.1516 3 C1 0.7280 1.3600 1.1180 C.3 1 UNK 0.0266 4 C2 -0.5870 2.0600 1.5320 C.3 1 UNK 0.0069 5 C3 -1.4900 0.9290 2.0990 C.3 1 UNK 0.0073 6 C4 -0.6500 -0.3540 2.0050 C.3 1 UNK 0.0332 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK 0.0261 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK -0.0261 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0261 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK 0.0261 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0046 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK -0.0003 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK -0.0003 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK -0.0046 15 C13 1.9570 2.2520 1.2520 C.3 1 UNK -0.0238 16 H 2.8910 1.7550 0.9500 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 15 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 8 1 11 8 14 ar 12 8 9 ar 13 9 11 ar 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 1 @MOLECULE FDBF00824_H_3 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.2231 2 C 0.7870 0.1410 2.0350 C.3 1 UNK 0.1520 3 C1 0.7280 1.3600 1.1180 C.3 1 UNK 0.0332 4 C2 -0.5870 2.0600 1.5320 C.3 1 UNK 0.0073 5 C3 -1.4900 0.9290 2.0990 C.3 1 UNK 0.0072 6 C4 -0.6500 -0.3540 2.0050 C.3 1 UNK 0.0332 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK 0.0255 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK -0.0339 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0267 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK 0.0261 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0046 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK -0.0010 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK -0.0087 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK -0.0493 15 H -4.1630 -0.6440 -0.5720 H 1 UNK 0.0627 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 10 1 6 4 5 1 7 5 7 1 8 5 6 1 9 7 8 1 10 8 14 ar 11 8 9 ar 12 9 11 ar 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 @MOLECULE FDBF00824_H_4 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6800 -0.8340 1.5320 O.3 1 UNK -0.2235 2 C 0.7870 0.1410 2.0350 C.3 1 UNK 0.1481 3 C1 0.7280 1.3600 1.1180 C.3 1 UNK 0.0085 4 C2 -0.5870 2.0600 1.5320 C.3 1 UNK 0.0033 5 C3 -1.4900 0.9290 2.0990 C.3 1 UNK 0.0070 6 C4 -0.6500 -0.3540 2.0050 C.3 1 UNK 0.0329 7 C5 -2.8590 0.7850 1.4230 C.3 1 UNK 0.0261 8 C6 -2.7710 0.9610 -0.0700 C.ar 1 UNK -0.0261 9 C7 -1.9620 1.9900 -0.5800 C.ar 1 UNK -0.0261 10 C8 -1.2160 2.8700 0.3890 C.3 1 UNK 0.0258 11 C9 -1.9000 2.2070 -1.9600 C.ar 1 UNK -0.0046 12 C10 -2.6300 1.3950 -2.8270 C.ar 1 UNK -0.0003 13 C11 -3.4330 0.3730 -2.3210 C.ar 1 UNK -0.0003 14 C12 -3.5100 0.1600 -0.9450 C.ar 1 UNK -0.0046 15 H 1.6150 2.0040 1.2140 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 15 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 8 1 11 8 14 ar 12 8 9 ar 13 9 11 ar 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF00826_H_1 4 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.7340 0.4370 0.7620 O.3 1 UNK -0.3556 2 C 5.4600 1.5810 -0.0020 C.3 1 UNK 0.1234 3 C1 5.8950 1.6030 1.5240 C.3 1 UNK 0.1668 4 H 4.3750 1.7550 -0.0460 H 1 UNK 0.0654 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 3 1 @MOLECULE FDBF00829_H_1 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1550 2.6340 0.6610 O.2 1 UNK -0.2702 2 C 0.1980 1.4860 0.4000 C.2 1 UNK 0.2455 3 N -0.6590 0.3840 0.3460 N.am 1 UNK -0.3005 4 C1 -0.1920 -0.9230 -0.1100 C.3 1 UNK 0.0940 5 C2 1.1920 -1.2320 0.4510 C.3 1 UNK 0.0418 6 C3 2.1280 -0.0960 0.1120 C.ar 1 UNK -0.0204 7 C4 1.6360 1.2210 0.1190 C.ar 1 UNK 0.0491 8 C5 2.4940 2.2960 -0.1330 C.ar 1 UNK 0.0042 9 C6 3.8410 2.0620 -0.3990 C.ar 1 UNK -0.0002 10 C7 4.3360 0.7590 -0.4140 C.ar 1 UNK -0.0046 11 C8 3.4910 -0.3290 -0.1490 C.ar 1 UNK -0.0260 12 C9 4.0550 -1.7260 -0.2270 C.3 1 UNK 0.0260 13 C10 3.1480 -2.7900 0.3890 C.3 1 UNK 0.0051 14 C11 1.7030 -2.5860 -0.0540 C.3 1 UNK 0.0064 15 H -1.7410 0.5060 0.4990 H 1 UNK 0.1497 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 3 15 1 6 4 5 1 7 5 14 1 8 5 6 1 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 1 16 12 13 1 17 13 14 1 @MOLECULE FDBF00831_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6050 -0.0320 0.2600 C.ar 1 UNK 0.1256 2 C1 1.3850 -1.1820 0.1780 C.ar 1 UNK 0.0115 3 C2 2.7360 -1.0810 -0.1530 C.ar 1 UNK -0.0013 4 C3 3.3020 0.1700 -0.4010 C.ar 1 UNK -0.0004 5 C4 2.5160 1.3190 -0.3170 C.ar 1 UNK -0.0013 6 C5 1.1650 1.2180 0.0150 C.ar 1 UNK 0.0115 7 C6 0.3410 2.4610 0.1000 C.3 1 UNK 0.0342 8 C7 0.7970 -2.5300 0.4380 C.3 1 UNK 0.0342 9 O -0.7220 -0.1310 0.5860 O.3 1 UNK -0.5061 10 H -1.4290 -0.2520 -0.2480 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 10 9 10 1 @MOLECULE FDBF00832_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6050 -0.0320 0.2600 C.ar 1 UNK 0.1300 2 C1 1.3850 -1.1820 0.1780 C.ar 1 UNK 0.0118 3 C2 2.7360 -1.0810 -0.1530 C.ar 1 UNK -0.0013 4 C3 3.3020 0.1700 -0.4010 C.ar 1 UNK -0.0004 5 C4 2.5160 1.3190 -0.3170 C.ar 1 UNK -0.0013 6 C5 1.1650 1.2180 0.0150 C.ar 1 UNK 0.0118 7 C6 0.3410 2.4610 0.1000 C.3 1 UNK 0.0342 8 C7 0.7970 -2.5300 0.4380 C.3 1 UNK 0.0342 9 C8 -1.6360 -0.2880 -0.4920 C.3 1 UNK 0.1805 10 O -0.7220 -0.1310 0.5860 O.3 1 UNK -0.4805 11 H -2.6650 -0.3200 -0.1040 H 1 UNK 0.0811 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 10 9 11 1 11 9 10 1 @MOLECULE FDBF00832_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.1805 2 C1 1.6000 -3.8980 -0.0130 C.ar 1 UNK 0.1300 3 C2 1.6680 -4.8130 1.0410 C.ar 1 UNK 0.0118 4 C3 1.6470 -4.3650 2.3640 C.ar 1 UNK -0.0013 5 C4 1.5630 -2.9980 2.6380 C.ar 1 UNK -0.0004 6 C5 1.4680 -2.0840 1.5850 C.ar 1 UNK -0.0013 7 C6 1.4710 -2.5310 0.2620 C.ar 1 UNK 0.0118 8 C7 1.3290 -1.5070 -0.8600 C.3 1 UNK 0.0342 9 C8 1.7700 -6.3080 0.7550 C.3 1 UNK 0.0342 10 O 1.6670 -4.3620 -1.3290 O.3 1 UNK -0.4805 11 H 3.6510 -3.7750 -1.6200 H 1 UNK 0.0811 @BOND 1 1 11 1 2 1 10 1 3 2 10 1 4 2 7 ar 5 2 3 ar 6 3 9 1 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 1 @MOLECULE FDBF00835_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4780 -0.6510 0.2460 C.3 1 UNK 0.0362 2 C1 0.2860 -1.7000 1.3400 C.3 1 UNK 0.0127 3 O 5.1000 -1.5360 0.6980 O.2 1 UNK -0.2714 4 C2 4.2040 -0.7970 0.2920 C.2 1 UNK 0.2643 5 N 4.4280 0.5120 -0.1050 N.am 1 UNK -0.1424 6 C3 3.4800 1.3910 -0.6060 C.2 1 UNK 0.2643 7 O1 3.7530 2.5340 -0.9720 O.2 1 UNK -0.2714 8 C4 2.0850 0.8310 -0.7460 C.3 1 UNK 0.1607 9 N1 1.8610 -0.1730 0.2940 N.3 1 UNK -0.2622 10 C5 2.7870 -1.2930 0.1250 C.3 1 UNK 0.1607 11 H -0.1970 0.2110 0.3530 H 1 UNK 0.0485 @BOND 1 1 9 1 2 1 11 1 3 1 2 1 4 3 4 2 5 4 5 am 6 4 10 1 7 5 6 am 8 6 7 2 9 6 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF00835_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4650 0.5530 0.3950 C.3 1 UNK 0.0468 2 O -3.9490 -1.9120 -1.6380 O.2 1 UNK -0.2714 3 C1 -3.6000 -0.9560 -0.9470 C.2 1 UNK 0.2643 4 N -4.4840 -0.2240 -0.1690 N.am 1 UNK -0.1424 5 C2 -4.1730 0.8830 0.6050 C.2 1 UNK 0.2643 6 O1 -5.0150 1.5090 1.2480 O.2 1 UNK -0.2714 7 C3 -2.7300 1.3270 0.5530 C.3 1 UNK 0.1608 8 N1 -1.8740 0.1610 0.3390 N.3 1 UNK -0.2612 9 C4 -2.1740 -0.4580 -0.9520 C.3 1 UNK 0.1608 10 H 0.2110 -0.3090 0.2880 H 1 UNK 0.0495 @BOND 1 1 10 1 2 1 8 1 3 2 3 2 4 3 9 1 5 3 4 am 6 4 5 am 7 5 7 1 8 5 6 2 9 7 8 1 10 8 9 1 @MOLECULE FDBF00836_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4650 0.5530 0.3950 C.3 1 UNK -0.0103 2 C1 0.4780 -0.6510 0.2460 C.3 1 UNK 0.0542 3 C2 0.2860 -1.7000 1.3400 C.3 1 UNK 0.0170 4 O 5.1000 -1.5360 0.6980 O.2 1 UNK -0.2714 5 C3 4.2040 -0.7970 0.2920 C.2 1 UNK 0.2643 6 N 4.4280 0.5120 -0.1050 N.am 1 UNK -0.1424 7 C4 3.4800 1.3910 -0.6060 C.2 1 UNK 0.2643 8 O1 3.7530 2.5340 -0.9720 O.2 1 UNK -0.2714 9 C5 2.0850 0.8310 -0.7460 C.3 1 UNK 0.1610 10 N1 1.8610 -0.1730 0.2940 N.3 1 UNK -0.2589 11 C6 2.7870 -1.2930 0.1250 C.3 1 UNK 0.1610 12 H -1.5240 0.2580 0.3530 H 1 UNK 0.0326 @BOND 1 1 2 1 2 1 12 1 3 2 10 1 4 2 3 1 5 4 5 2 6 5 6 am 7 5 11 1 8 6 7 am 9 7 8 2 10 7 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF00837_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4650 0.5530 0.3950 C.3 1 UNK 0.0687 2 C1 0.4780 -0.6510 0.2460 C.3 1 UNK -0.0064 3 C2 0.2860 -1.7000 1.3400 C.3 1 UNK -0.0031 4 O -3.9490 -1.9120 -1.6380 O.2 1 UNK -0.2714 5 C3 -3.6000 -0.9560 -0.9470 C.2 1 UNK 0.2643 6 N -4.4840 -0.2240 -0.1690 N.am 1 UNK -0.1424 7 C4 -4.1730 0.8830 0.6050 C.2 1 UNK 0.2643 8 O1 -5.0150 1.5090 1.2480 O.2 1 UNK -0.2714 9 C5 -2.7300 1.3270 0.5530 C.3 1 UNK 0.1610 10 N1 -1.8740 0.1610 0.3390 N.3 1 UNK -0.2575 11 C6 -2.1740 -0.4580 -0.9520 C.3 1 UNK 0.1610 12 H 1.5180 -0.2920 0.2820 H 1 UNK 0.0329 @BOND 1 1 2 1 2 1 10 1 3 2 12 1 4 2 3 1 5 4 5 2 6 5 11 1 7 5 6 am 8 6 7 am 9 7 9 1 10 7 8 2 11 9 10 1 12 10 11 1 @MOLECULE FDBF00839_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2090 1.1360 -0.2760 O.3 1 UNK -0.3567 2 C 2.4670 1.5580 0.8510 C.3 1 UNK 0.1169 3 C1 4.6090 1.3130 -0.0850 C.3 1 UNK 0.1622 4 N 6.7750 0.9950 -1.1800 N.3 1 UNK -0.1286 5 C2 5.3380 0.8180 -1.3240 C.3 1 UNK 0.1412 6 H 1.3940 1.4050 0.6630 H 1 UNK 0.0650 @BOND 1 1 3 1 2 1 2 1 3 2 6 1 4 3 5 1 5 4 5 1 @MOLECULE FDBF00840_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5080 -1.2680 -0.1870 N.pl3 1 UNK -0.2981 2 C 3.0740 -0.1110 0.4610 C.2 1 UNK 0.0804 3 N1 3.5270 1.0900 0.2810 N.2 1 UNK -0.2642 4 C1 4.5790 1.2580 -0.7270 C.3 1 UNK 0.1280 5 C2 5.4570 0.0210 -0.8480 C.3 1 UNK 0.0477 6 C3 4.5920 -1.1910 -1.1610 C.3 1 UNK 0.0937 7 C4 2.8650 -2.5650 -0.0300 C.3 1 UNK 0.1130 8 H 2.2710 -0.2020 1.2070 H 1 UNK 0.0995 @BOND 1 1 6 1 2 1 7 1 3 1 2 1 4 2 3 2 5 2 8 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF00842_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0270 5.0870 2.2090 O.2 1 UNK -0.2778 2 C 5.1770 5.7470 1.1930 C.2 1 UNK 0.2195 3 N 5.1320 5.2240 -0.0490 N.am 1 UNK -0.2077 4 O1 5.6320 1.3130 -1.4850 O.3 1 UNK -0.3535 5 C1 5.8990 1.5110 -0.0900 C.3 1 UNK 0.1440 6 C2 6.1470 3.0050 0.1950 C.3 1 UNK 0.0564 7 C3 4.8910 3.8020 -0.2080 C.3 1 UNK 0.1302 8 C4 4.5500 3.4980 -1.6790 C.3 1 UNK 0.1986 9 O2 3.3170 4.1380 -2.0190 O.3 1 UNK -0.2187 10 C5 4.4170 1.9720 -1.8650 C.3 1 UNK 0.1472 11 C6 4.1190 1.6570 -3.3430 C.3 1 UNK 0.0348 12 H 5.3620 6.8290 1.2580 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 7 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 10 1 12 10 11 1 @MOLECULE FDBF00842_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0270 5.0870 2.2090 O.2 1 UNK -0.2633 2 C 5.1770 5.7470 1.1930 C.2 1 UNK 0.3201 3 N 5.1320 5.2240 -0.0490 N.am 1 UNK -0.1967 4 O1 5.6320 1.3130 -1.4850 O.3 1 UNK -0.3601 5 C1 5.8990 1.5110 -0.0900 C.3 1 UNK 0.0956 6 C2 6.1470 3.0050 0.1950 C.3 1 UNK 0.0496 7 C3 4.8910 3.8020 -0.2080 C.3 1 UNK 0.1305 8 C4 4.5500 3.4980 -1.6790 C.3 1 UNK 0.1986 9 O2 3.3170 4.1380 -2.0190 O.3 1 UNK -0.2187 10 C5 4.4170 1.9720 -1.8650 C.3 1 UNK 0.1467 11 C6 4.1190 1.6570 -3.3430 C.3 1 UNK 0.0348 12 H 6.7880 0.9360 0.2080 H 1 UNK 0.0629 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 4 10 1 5 4 5 1 6 5 6 1 7 5 12 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 10 1 12 10 11 1 @MOLECULE FDBF00843_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5930 -3.7760 2.9650 O.2 1 UNK -0.2965 2 C 4.4910 -3.0790 1.9680 C.2 1 UNK 0.1730 3 C1 3.1390 -2.6150 1.4980 C.3 1 UNK 0.2684 4 O1 2.9210 -2.9420 0.1170 O.3 1 UNK -0.4331 5 C2 2.7540 -4.2550 -0.0850 C.2 1 UNK 0.4185 6 O2 2.7630 -5.0880 0.8090 O.2 1 UNK -0.2375 7 H 5.3680 -2.7640 1.3850 H 1 UNK 0.1072 @BOND 1 1 2 2 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 2 @MOLECULE FDBF00843_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6760 -1.1070 0.4230 O.3 1 UNK -0.4424 2 C -5.0630 -2.3900 0.1190 C.2 1 UNK 0.2955 3 O1 -4.3030 -3.3320 -0.0580 O.2 1 UNK -0.2546 4 C1 -3.2860 -0.8840 0.5350 C.3 1 UNK 0.2795 5 O2 -3.7780 1.2520 1.5330 O.2 1 UNK -0.2842 6 C2 -3.0020 0.5640 0.8720 C.2 1 UNK 0.2550 7 H -6.1600 -2.4400 0.0590 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 7 1 5 4 6 1 6 5 6 2 @MOLECULE FDBF00844_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0270 5.0870 2.2090 O.2 1 UNK -0.2645 2 C 5.1770 5.7470 1.1930 C.2 1 UNK 0.3333 3 N 5.1320 5.2240 -0.0490 N.am 1 UNK -0.2268 4 F 4.3430 7.8920 0.8060 F 1 UNK -0.1620 5 C1 5.4290 7.2260 1.2820 C.3 1 UNK 0.4709 6 F1 5.6530 7.5950 2.5720 F 1 UNK -0.1620 7 F2 6.5180 7.5440 0.5300 F 1 UNK -0.1620 8 H 4.9500 4.1460 -0.1690 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 8 1 5 4 5 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF00845_H_1 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0270 5.0870 2.2090 O.2 1 UNK -0.2642 2 C 5.1770 5.7470 1.1930 C.2 1 UNK 0.3367 3 N 5.1320 5.2240 -0.0490 N.am 1 UNK -0.1973 4 F 4.3430 7.8920 0.8060 F 1 UNK -0.1620 5 C1 5.4290 7.2260 1.2820 C.3 1 UNK 0.4711 6 F1 5.6530 7.5950 2.5720 F 1 UNK -0.1620 7 F2 6.5180 7.5440 0.5300 F 1 UNK -0.1620 8 O1 5.6320 1.3130 -1.4850 O.3 1 UNK -0.3601 9 C2 5.8990 1.5110 -0.0900 C.3 1 UNK 0.0956 10 C3 6.1470 3.0050 0.1950 C.3 1 UNK 0.0496 11 C4 4.8910 3.8020 -0.2080 C.3 1 UNK 0.1303 12 C5 4.5500 3.4980 -1.6790 C.3 1 UNK 0.1986 13 O2 3.3170 4.1380 -2.0190 O.3 1 UNK -0.2187 14 C6 4.4170 1.9720 -1.8650 C.3 1 UNK 0.1467 15 C7 4.1190 1.6570 -3.3430 C.3 1 UNK 0.0348 16 H 6.7880 0.9360 0.2080 H 1 UNK 0.0629 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 11 1 5 4 5 1 6 5 7 1 7 5 6 1 8 8 14 1 9 8 9 1 10 9 10 1 11 9 16 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 14 1 16 14 15 1 @MOLECULE FDBF00848_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6270 1.5020 -1.3990 O.3 1 UNK -0.2866 2 C -1.9940 0.6760 -0.5230 C.ar 1 UNK 0.1955 3 C1 -0.7160 0.1970 -0.8140 C.ar 1 UNK 0.0399 4 C2 -0.0680 -0.6510 0.0830 C.ar 1 UNK 0.0069 5 C3 -0.6960 -1.0200 1.2730 C.ar 1 UNK -0.0019 6 C4 -1.9730 -0.5410 1.5640 C.ar 1 UNK 0.0030 7 C5 -2.6220 0.3060 0.6670 C.ar 1 UNK 0.0420 8 O1 1.2320 -1.9840 -1.4030 O.3 1 UNK -0.2229 9 C6 1.2980 -1.1630 -0.2290 C.3 1 UNK 0.1531 10 H 2.0210 -0.3500 -0.3900 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 10 1 @MOLECULE FDBF00852_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.8390 -3.0590 -1.1730 C.2 1 UNK -0.0174 2 C1 21.7790 -2.7420 -2.0610 C.2 1 UNK 0.0729 3 C2 21.7420 -1.2820 -1.9750 C.2 1 UNK 0.3409 4 O 20.8650 -0.7580 -1.1210 O.3 1 UNK -0.4411 5 C3 20.1860 -1.8730 -0.5170 C.3 1 UNK 0.2273 6 O1 22.4760 -0.5790 -2.6490 O.2 1 UNK -0.2449 7 H 20.5110 -4.0710 -0.8910 H 1 UNK 0.0623 @BOND 1 1 2 2 2 1 7 1 3 1 5 1 4 2 3 1 5 3 6 2 6 3 4 1 7 4 5 1 @MOLECULE FDBF00852_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7220 -0.8720 0.9830 O.3 1 UNK -0.3513 2 C 0.8950 -1.3910 -0.0730 C.3 1 UNK 0.1160 3 C1 1.5880 -1.0650 -1.3410 C.2 1 UNK -0.0035 4 C2 2.7220 -0.4180 -1.0800 C.2 1 UNK 0.0031 5 C3 2.8840 -0.2530 0.3890 C.3 1 UNK 0.1680 6 H -0.0890 -0.9000 -0.0380 H 1 UNK 0.0676 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 6 1 5 3 4 2 6 4 5 1 @MOLECULE FDBF00858_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.0899 2 C1 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0550 3 C2 2.2940 0.7090 0.2140 C.ar 1 UNK 0.0046 4 C3 3.5640 0.1820 -0.0190 C.ar 1 UNK 0.0001 5 C4 3.7540 -1.2000 -0.0370 C.ar 1 UNK 0.0000 6 C5 2.6720 -2.0550 0.1790 C.ar 1 UNK 0.0001 7 C6 1.4020 -1.5280 0.4120 C.ar 1 UNK 0.0046 8 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2684 9 C7 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2645 10 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.2063 11 H -2.9720 0.4510 -0.2650 H 1 UNK 0.0558 @BOND 1 1 10 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF00858_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.1388 2 C1 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0544 3 C2 2.2940 0.7090 0.2140 C.ar 1 UNK -0.0038 4 C3 3.5640 0.1820 -0.0190 C.ar 1 UNK -0.0449 5 C4 3.7540 -1.2000 -0.0370 C.ar 1 UNK -0.0083 6 C5 2.6720 -2.0550 0.1790 C.ar 1 UNK -0.0005 7 C6 1.4020 -1.5280 0.4120 C.ar 1 UNK 0.0045 8 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2684 9 C7 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2648 10 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.1998 11 H 4.4170 0.8560 -0.1890 H 1 UNK 0.0630 @BOND 1 1 10 1 2 2 3 ar 3 2 7 ar 4 2 9 1 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF00858_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.1388 2 C1 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0473 3 C2 2.2940 0.7090 0.2140 C.ar 1 UNK 0.0040 4 C3 3.5640 0.1820 -0.0190 C.ar 1 UNK 0.0001 5 C4 3.7540 -1.2000 -0.0370 C.ar 1 UNK -0.0006 6 C5 2.6720 -2.0550 0.1790 C.ar 1 UNK -0.0082 7 C6 1.4020 -1.5280 0.4120 C.ar 1 UNK -0.0406 8 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2684 9 C7 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2642 10 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.1998 11 H 0.5600 -2.2150 0.5810 H 1 UNK 0.0631 @BOND 1 1 10 1 2 2 3 ar 3 2 7 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 11 1 10 8 9 2 11 9 10 am @MOLECULE FDBF00858_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.4930 -20.6630 -0.2880 C.ar 1 UNK 0.0550 2 C1 12.3890 -22.0410 -0.4980 C.ar 1 UNK 0.0039 3 C2 11.1440 -22.6710 -0.4200 C.ar 1 UNK -0.0082 4 C3 9.9970 -21.9250 -0.1310 C.ar 1 UNK -0.0451 5 C4 10.1010 -20.5480 0.0790 C.ar 1 UNK -0.0082 6 C5 11.3460 -19.9180 0.0000 C.ar 1 UNK 0.0039 7 C6 13.8420 -19.9870 -0.3730 C.2 1 UNK 0.2648 8 O 13.9060 -18.7820 -0.1840 O.2 1 UNK -0.2684 9 N 14.9280 -20.7350 -0.6530 N.am 1 UNK -0.1998 10 C7 16.2280 -20.0930 -0.7330 C.3 1 UNK 0.1388 11 H 9.0120 -22.4110 -0.0670 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 7 9 am 10 7 8 2 11 9 10 1 @MOLECULE FDBF00858_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0473 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK -0.0406 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0082 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK -0.0006 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.0001 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0040 8 O 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2684 9 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2642 10 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1998 11 H 0.5410 -2.3430 0.5070 H 1 UNK 0.0631 @BOND 1 1 10 1 2 2 3 ar 3 2 7 ar 4 2 9 1 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF00858_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.7180 1.8790 -2.0980 C.ar 1 UNK -0.0082 2 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK -0.0006 3 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK 0.0001 4 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK 0.0040 5 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0473 6 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK -0.0406 7 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2642 8 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1998 9 O -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2684 10 C7 -3.6910 -0.3140 -0.1640 C.3 1 UNK 0.1388 11 H -6.5350 1.9320 -1.9230 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 11 1 9 7 8 am 10 7 9 2 11 8 10 1 @MOLECULE FDBF00859_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0899 2 C1 2.2940 0.7090 0.2140 C.ar 1 UNK -0.0007 3 C2 3.5640 0.1820 -0.0190 C.ar 1 UNK -0.0447 4 C3 3.7540 -1.2000 -0.0370 C.ar 1 UNK -0.0052 5 C4 2.6720 -2.0550 0.1790 C.ar 1 UNK 0.0364 6 C5 1.4020 -1.5280 0.4120 C.ar 1 UNK 0.1431 7 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2666 8 C6 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2871 9 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.0836 10 O1 0.3580 -2.3800 0.6210 O.3 1 UNK -0.4713 11 C7 0.6450 -3.7760 0.5860 C.3 1 UNK 0.2525 12 H 4.4170 0.8560 -0.1890 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 1 8 1 4 2 3 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 10 1 10 7 8 2 11 8 9 am 12 10 11 1 @MOLECULE FDBF00859_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0905 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1425 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0370 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0031 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.0003 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0077 7 O 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2666 8 C6 0.3890 0.2300 1.4400 C.2 1 UNK 0.2871 9 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.0836 10 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4798 11 C7 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.1805 12 H 2.4560 -2.7690 -0.6510 H 1 UNK 0.0811 @BOND 1 1 2 ar 2 1 6 ar 3 1 8 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am 11 10 11 1 12 11 12 1 @MOLECULE FDBF00859_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 -0.6130 2.0630 O.2 1 UNK -0.2685 2 C 1.7540 -0.4410 0.8640 C.2 1 UNK 0.2643 3 N 0.5490 -0.6410 0.2270 N.am 1 UNK -0.2300 4 O1 2.2370 2.3150 0.4680 O.3 1 UNK -0.4713 5 C1 2.6390 2.7530 1.7640 C.3 1 UNK 0.2525 6 C2 2.8570 0.0450 -0.0030 C.ar 1 UNK 0.0887 7 C3 3.0400 1.4060 -0.1550 C.ar 1 UNK 0.1431 8 C4 4.0760 1.8630 -0.9700 C.ar 1 UNK 0.0371 9 C5 4.9090 0.9510 -1.6160 C.ar 1 UNK 0.0031 10 C6 4.7070 -0.4190 -1.4480 C.ar 1 UNK 0.0003 11 C7 3.6710 -0.8760 -0.6330 C.ar 1 UNK 0.0076 12 H -0.3470 -0.9810 0.7670 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 12 1 5 4 7 1 6 4 5 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00859_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 -0.6130 2.0630 O.2 1 UNK -0.2666 2 C 1.7540 -0.4410 0.8640 C.2 1 UNK 0.2865 3 N 0.5490 -0.6410 0.2270 N.am 1 UNK -0.0836 4 O1 2.2370 2.3150 0.4680 O.3 1 UNK -0.4713 5 C1 2.6390 2.7530 1.7640 C.3 1 UNK 0.2525 6 C2 2.8570 0.0450 -0.0030 C.ar 1 UNK 0.0828 7 C3 3.0400 1.4060 -0.1550 C.ar 1 UNK 0.1425 8 C4 4.0760 1.8630 -0.9700 C.ar 1 UNK 0.0370 9 C5 4.9090 0.9510 -1.6160 C.ar 1 UNK 0.0025 10 C6 4.7070 -0.4190 -1.4480 C.ar 1 UNK -0.0080 11 C7 3.6710 -0.8760 -0.6330 C.ar 1 UNK -0.0376 12 H 3.5250 -1.9600 -0.5120 H 1 UNK 0.0632 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 4 7 1 5 4 5 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 1 @MOLECULE FDBF00860_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.0899 2 C1 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0889 3 C2 2.2940 0.7090 0.2140 C.ar 1 UNK 0.0076 4 C3 3.5640 0.1820 -0.0190 C.ar 1 UNK 0.0003 5 C4 3.7540 -1.2000 -0.0370 C.ar 1 UNK 0.0031 6 C5 2.6720 -2.0550 0.1790 C.ar 1 UNK 0.0371 7 C6 1.4020 -1.5280 0.4120 C.ar 1 UNK 0.1431 8 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2683 9 C7 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2674 10 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.2062 11 O1 0.3580 -2.3800 0.6210 O.3 1 UNK -0.4713 12 C8 0.6450 -3.7760 0.5860 C.3 1 UNK 0.2525 13 H -2.9720 0.4510 -0.2650 H 1 UNK 0.0558 @BOND 1 1 10 1 2 1 13 1 3 2 3 ar 4 2 7 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 11 1 11 8 9 2 12 9 10 am 13 11 12 1 @MOLECULE FDBF00860_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.1388 2 C1 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0883 3 C2 2.2940 0.7090 0.2140 C.ar 1 UNK -0.0007 4 C3 3.5640 0.1820 -0.0190 C.ar 1 UNK -0.0447 5 C4 3.7540 -1.2000 -0.0370 C.ar 1 UNK -0.0052 6 C5 2.6720 -2.0550 0.1790 C.ar 1 UNK 0.0364 7 C6 1.4020 -1.5280 0.4120 C.ar 1 UNK 0.1430 8 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2683 9 C7 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2678 10 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.1997 11 O1 0.3580 -2.3800 0.6210 O.3 1 UNK -0.4713 12 C8 0.6450 -3.7760 0.5860 C.3 1 UNK 0.2525 13 H 4.4170 0.8560 -0.1890 H 1 UNK 0.0630 @BOND 1 1 10 1 2 2 3 ar 3 2 7 ar 4 2 9 1 5 3 4 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 11 1 11 8 9 2 12 9 10 am 13 11 12 1 @MOLECULE FDBF00860_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0889 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1424 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0370 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0031 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.0003 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0076 8 O 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 9 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2678 10 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1997 11 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4798 12 C8 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.1805 13 H 2.4560 -2.7690 -0.6510 H 1 UNK 0.0811 @BOND 1 1 10 1 2 2 3 ar 3 2 7 ar 4 2 9 1 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am 12 11 12 1 13 12 13 1 @MOLECULE FDBF00862_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.1327 2 C1 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0544 3 C2 2.2940 0.7090 0.2140 C.ar 1 UNK -0.0038 4 C3 3.5640 0.1820 -0.0190 C.ar 1 UNK -0.0449 5 C4 3.7540 -1.2000 -0.0370 C.ar 1 UNK -0.0083 6 C5 2.6720 -2.0550 0.1790 C.ar 1 UNK -0.0005 7 C6 1.4020 -1.5280 0.4120 C.ar 1 UNK 0.0045 8 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2684 9 C7 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2648 10 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.2002 11 N1 -4.6400 0.6760 -0.2670 N.3 1 UNK -0.2177 12 C8 -3.2680 0.1510 -0.2190 C.3 1 UNK 0.0945 13 C9 -3.2480 -0.8490 -1.3770 C.3 1 UNK 0.0207 14 C10 -4.7020 -1.2640 -1.5750 C.3 1 UNK 0.0203 15 C11 -5.4820 -0.4950 -0.5220 C.3 1 UNK 0.0888 16 H 4.4170 0.8560 -0.1890 H 1 UNK 0.0630 @BOND 1 1 10 1 2 1 12 1 3 2 3 ar 4 2 7 ar 5 2 9 1 6 3 4 ar 7 4 16 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 9 2 12 9 10 am 13 11 15 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF00862_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.1327 2 C1 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0473 3 C2 2.2940 0.7090 0.2140 C.ar 1 UNK 0.0040 4 C3 3.5640 0.1820 -0.0190 C.ar 1 UNK 0.0001 5 C4 3.7540 -1.2000 -0.0370 C.ar 1 UNK -0.0006 6 C5 2.6720 -2.0550 0.1790 C.ar 1 UNK -0.0082 7 C6 1.4020 -1.5280 0.4120 C.ar 1 UNK -0.0406 8 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2684 9 C7 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2642 10 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.2002 11 N1 -4.6400 0.6760 -0.2670 N.3 1 UNK -0.2177 12 C8 -3.2680 0.1510 -0.2190 C.3 1 UNK 0.0945 13 C9 -3.2480 -0.8490 -1.3770 C.3 1 UNK 0.0207 14 C10 -4.7020 -1.2640 -1.5750 C.3 1 UNK 0.0203 15 C11 -5.4820 -0.4950 -0.5220 C.3 1 UNK 0.0888 16 H 0.5600 -2.2150 0.5810 H 1 UNK 0.0631 @BOND 1 1 10 1 2 1 12 1 3 2 3 ar 4 2 7 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 16 1 11 8 9 2 12 9 10 am 13 11 15 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF00862_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.1311 2 C1 1.2400 -0.1570 0.4240 C.ar 1 UNK 0.0550 3 C2 2.2940 0.7090 0.2140 C.ar 1 UNK 0.0046 4 C3 3.5640 0.1820 -0.0190 C.ar 1 UNK 0.0001 5 C4 3.7540 -1.2000 -0.0370 C.ar 1 UNK 0.0000 6 C5 2.6720 -2.0550 0.1790 C.ar 1 UNK 0.0001 7 C6 1.4020 -1.5280 0.4120 C.ar 1 UNK 0.0046 8 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2684 9 C7 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2648 10 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.2002 11 N1 -4.6400 0.6760 -0.2670 N.3 1 UNK -0.2971 12 C8 -3.2680 0.1510 -0.2190 C.3 1 UNK 0.0760 13 C9 -3.2480 -0.8490 -1.3770 C.3 1 UNK 0.0189 14 C10 -4.7020 -1.2640 -1.5750 C.3 1 UNK 0.0185 15 C11 -5.4820 -0.4950 -0.5220 C.3 1 UNK 0.0686 16 H -4.9410 1.1950 0.6550 H 1 UNK 0.1233 @BOND 1 1 10 1 2 1 12 1 3 2 3 ar 4 2 7 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am 12 11 15 1 13 11 12 1 14 11 16 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF00863_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0190 0.6110 -1.1740 S.3 1 UNK -0.0844 2 C 2.5750 -0.9550 -0.4490 C.ar 1 UNK 0.0431 3 C1 1.3680 -1.1480 0.2520 C.ar 1 UNK 0.0577 4 N 0.4600 -0.0770 0.4520 N.pl3 1 UNK -0.2847 5 C2 0.7960 1.2990 0.3870 C.ar 1 UNK 0.0577 6 C3 1.9460 1.7340 -0.3010 C.ar 1 UNK 0.0431 7 C4 2.2790 3.0990 -0.3550 C.ar 1 UNK 0.0077 8 C5 1.4880 4.0500 0.2820 C.ar 1 UNK 0.0006 9 C6 0.3610 3.6430 0.9790 C.ar 1 UNK 0.0013 10 C7 0.0220 2.2880 1.0320 C.ar 1 UNK 0.0153 11 C8 1.1280 -2.4390 0.7720 C.ar 1 UNK 0.0153 12 C9 2.0290 -3.4910 0.5860 C.ar 1 UNK 0.0013 13 C10 3.2030 -3.2810 -0.1220 C.ar 1 UNK 0.0006 14 C11 3.4760 -2.0190 -0.6370 C.ar 1 UNK 0.0077 15 N1 -3.2580 -0.3280 0.1420 N.3 1 UNK -0.2451 16 C12 -1.9000 0.0520 -0.2520 C.3 1 UNK 0.0886 17 C13 -1.5970 -0.5590 -1.6200 C.3 1 UNK 0.0203 18 C14 -0.9180 -0.4200 0.8250 C.3 1 UNK 0.1125 19 H -3.3480 -1.4220 0.2030 H 1 UNK 0.1414 @BOND 1 1 2 1 2 1 6 1 3 2 14 ar 4 2 3 ar 5 3 4 1 6 3 11 ar 7 4 5 1 8 4 18 1 9 5 6 ar 10 5 10 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 1 19 15 19 1 20 16 17 1 21 16 18 1 @MOLECULE FDBF00863_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0190 0.6110 -1.1740 S.3 1 UNK -0.0844 2 C 2.5750 -0.9550 -0.4490 C.ar 1 UNK 0.0431 3 C1 1.3680 -1.1480 0.2520 C.ar 1 UNK 0.0577 4 N 0.4600 -0.0770 0.4520 N.pl3 1 UNK -0.2847 5 C2 0.7960 1.2990 0.3870 C.ar 1 UNK 0.0577 6 C3 1.9460 1.7340 -0.3010 C.ar 1 UNK 0.0431 7 C4 2.2790 3.0990 -0.3550 C.ar 1 UNK 0.0077 8 C5 1.4880 4.0500 0.2820 C.ar 1 UNK 0.0006 9 C6 0.3610 3.6430 0.9790 C.ar 1 UNK 0.0013 10 C7 0.0220 2.2880 1.0320 C.ar 1 UNK 0.0153 11 C8 1.1280 -2.4390 0.7720 C.ar 1 UNK 0.0153 12 C9 2.0290 -3.4910 0.5860 C.ar 1 UNK 0.0013 13 C10 3.2030 -3.2810 -0.1220 C.ar 1 UNK 0.0006 14 C11 3.4760 -2.0190 -0.6370 C.ar 1 UNK 0.0077 15 N1 -3.2580 -0.3280 0.1420 N.3 1 UNK -0.2451 16 C12 -1.9000 0.0520 -0.2520 C.3 1 UNK 0.0886 17 C13 -1.5970 -0.5590 -1.6200 C.3 1 UNK 0.0203 18 C14 -0.9180 -0.4200 0.8250 C.3 1 UNK 0.1125 19 H -3.9920 0.0800 -0.5690 H 1 UNK 0.1414 @BOND 1 1 2 1 2 1 6 1 3 2 14 ar 4 2 3 ar 5 3 4 1 6 3 11 ar 7 4 5 1 8 4 18 1 9 5 6 ar 10 5 10 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 19 1 19 15 16 1 20 16 17 1 21 16 18 1 @MOLECULE FDBF00865_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7140 -0.3400 0.0880 O.3 1 UNK -0.4652 2 C 1.9360 -0.0360 0.6310 C.2 1 UNK 0.4179 3 O1 2.1600 0.0150 1.8360 O.2 1 UNK -0.2248 4 N 2.8550 0.1980 -0.3700 N.am 1 UNK -0.1706 5 C1 4.2370 0.5420 -0.1250 C.3 1 UNK 0.0988 6 C2 4.3890 2.0510 0.0110 C.3 1 UNK 0.0235 7 C3 5.1280 -0.0050 -1.2330 C.3 1 UNK 0.0235 8 H -0.0990 -0.5460 0.8000 H 1 UNK 0.2968 @BOND 1 1 2 1 2 1 8 1 3 2 4 am 4 2 3 2 5 4 5 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF00865_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK -0.0045 2 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.2207 3 C1 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4629 4 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.2207 5 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1678 6 C2 0.2150 0.8140 1.0230 C.3 1 UNK 0.0232 7 C3 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0947 8 H -1.5600 -2.2310 1.3090 H 1 UNK 0.0330 @BOND 1 1 7 1 2 1 8 1 3 2 3 ar 4 3 5 am 5 3 4 ar 6 5 7 1 7 6 7 1 @MOLECULE FDBF00865_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK 0.0232 2 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.2207 3 C1 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4629 4 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.2207 5 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1678 6 C2 0.2150 0.8140 1.0230 C.3 1 UNK -0.0045 7 C3 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0947 8 H -0.1100 1.8640 0.9740 H 1 UNK 0.0330 @BOND 1 1 7 1 2 2 3 ar 3 3 5 am 4 3 4 ar 5 5 7 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF00866_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7140 -0.3400 0.0880 O.3 1 UNK -0.4382 2 C 1.9360 -0.0360 0.6310 C.2 1 UNK 0.4208 3 O1 2.1600 0.0150 1.8360 O.2 1 UNK -0.2246 4 N 2.8550 0.1980 -0.3700 N.am 1 UNK -0.1705 5 C1 -0.3360 -0.6060 1.0080 C.3 1 UNK 0.1853 6 C2 4.2370 0.5420 -0.1250 C.3 1 UNK 0.0988 7 C3 4.3890 2.0510 0.0110 C.3 1 UNK 0.0235 8 C4 5.1280 -0.0050 -1.2330 C.3 1 UNK 0.0235 9 H -1.2790 -0.8400 0.4930 H 1 UNK 0.0813 @BOND 1 1 2 1 2 1 5 1 3 2 4 am 4 2 3 2 5 4 6 1 6 5 9 1 7 6 8 1 8 6 7 1 @MOLECULE FDBF00866_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.5370 -3.0580 -1.4500 C.3 1 UNK -0.0045 2 C1 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0232 3 C2 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0946 4 C3 18.7460 -5.8820 -0.2010 C.3 1 UNK 0.2574 5 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1708 6 C4 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4212 7 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4294 8 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2246 9 H 14.0840 -2.6360 -0.5410 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 9 1 3 2 3 1 4 3 5 1 5 4 7 1 6 5 6 am 7 6 7 1 8 6 8 2 @MOLECULE FDBF00866_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.5370 -3.0580 -1.4500 C.3 1 UNK 0.0232 2 C1 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0045 3 C2 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0946 4 C3 18.7460 -5.8820 -0.2010 C.3 1 UNK 0.2574 5 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1708 6 C4 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4212 7 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4294 8 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2246 9 H 12.2580 -4.6810 -1.8660 H 1 UNK 0.0330 @BOND 1 1 3 1 2 2 9 1 3 2 3 1 4 3 5 1 5 4 7 1 6 5 6 am 7 6 7 1 8 6 8 2 @MOLECULE FDBF00867_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6180 -2.3970 0.0880 O.3 1 UNK -0.5054 2 N -7.0460 0.8760 0.9040 N.ar 1 UNK -0.2421 3 C -6.1020 0.9120 -0.0640 C.ar 1 UNK 0.1020 4 C1 -5.2680 -0.1500 -0.3740 C.ar 1 UNK 0.0573 5 C2 -5.4260 -1.3060 0.3600 C.ar 1 UNK 0.1368 6 C3 -6.3720 -1.4010 1.3590 C.ar 1 UNK 0.0573 7 C4 -7.1560 -0.2820 1.5920 C.ar 1 UNK 0.1020 8 H -3.5420 -2.2140 -0.0500 H 1 UNK 0.2922 @BOND 1 1 8 1 2 1 5 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00867_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6180 -2.3970 0.0880 O.3 1 UNK -0.2865 2 N -7.0460 0.8760 0.9040 N.ar 1 UNK -0.2520 3 C -6.1020 0.9120 -0.0640 C.ar 1 UNK 0.0399 4 C1 -5.2680 -0.1500 -0.3740 C.ar 1 UNK 0.0526 5 C2 -5.4260 -1.3060 0.3600 C.ar 1 UNK 0.1982 6 C3 -6.3720 -1.4010 1.3590 C.ar 1 UNK 0.0626 7 C4 -7.1560 -0.2820 1.5920 C.ar 1 UNK 0.1014 8 H -6.0220 1.8600 -0.6170 H 1 UNK 0.0837 @BOND 1 1 5 1 2 2 3 ar 3 2 7 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00868_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3130 -0.0370 1.1630 O.2 1 UNK -0.2491 2 C 1.6550 -0.6790 0.1760 C.2 1 UNK 0.3400 3 N 2.9720 -0.7180 -0.3440 N.am 1 UNK -0.1612 4 N1 0.8070 -1.4810 -0.6060 N.am 1 UNK -0.2153 5 Cl 7.7850 2.0530 1.6780 Cl 1 UNK -0.0822 6 C1 6.3960 1.2310 1.0680 C.ar 1 UNK 0.0578 7 C2 6.4730 0.4160 -0.0620 C.ar 1 UNK 0.0127 8 C3 5.3320 -0.2340 -0.5320 C.ar 1 UNK 0.0175 9 C4 4.1140 -0.0690 0.1260 C.ar 1 UNK 0.0750 10 C5 4.0360 0.7460 1.2560 C.ar 1 UNK 0.0175 11 C6 5.1770 1.3960 1.7260 C.ar 1 UNK 0.0127 12 H -0.2690 -1.6620 -0.4680 H 1 UNK 0.1745 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 9 1 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00868_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3130 -0.0370 1.1630 O.2 1 UNK -0.2471 2 C 1.6550 -0.6790 0.1760 C.2 1 UNK 0.3632 3 N 2.9720 -0.7180 -0.3440 N.am 1 UNK -0.1596 4 N1 0.8070 -1.4810 -0.6060 N.am 1 UNK -0.0676 5 Cl 7.7850 2.0530 1.6780 Cl 1 UNK -0.0829 6 C1 6.3960 1.2310 1.0680 C.ar 1 UNK 0.0500 7 C2 6.4730 0.4160 -0.0620 C.ar 1 UNK -0.0331 8 C3 5.3320 -0.2340 -0.5320 C.ar 1 UNK 0.0092 9 C4 4.1140 -0.0690 0.1260 C.ar 1 UNK 0.0745 10 C5 4.0360 0.7460 1.2560 C.ar 1 UNK 0.0175 11 C6 5.1770 1.3960 1.7260 C.ar 1 UNK 0.0121 12 H 7.4190 0.2680 -0.6020 H 1 UNK 0.0639 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 9 1 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 12 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00869_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3130 -0.0370 1.1630 O.2 1 UNK -0.2491 2 C 1.6550 -0.6790 0.1760 C.2 1 UNK 0.3400 3 N 2.9720 -0.7180 -0.3440 N.am 1 UNK -0.2153 4 N1 0.8070 -1.4810 -0.6060 N.am 1 UNK -0.1612 5 C1 -0.5770 -1.7140 -0.4290 C.ar 1 UNK 0.0750 6 C2 -1.2420 -2.5450 -1.3140 C.ar 1 UNK 0.0166 7 C3 -2.6070 -2.7750 -1.1400 C.ar 1 UNK 0.0013 8 C4 -3.2870 -2.1710 -0.0830 C.ar 1 UNK 0.0001 9 C5 -2.6020 -1.3370 0.8010 C.ar 1 UNK 0.0013 10 C6 -1.2370 -1.1060 0.6260 C.ar 1 UNK 0.0166 11 H 3.8720 -0.2060 0.0270 H 1 UNK 0.1745 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00869_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.1500 4.2550 0.8520 O.2 1 UNK -0.2491 2 C 14.4320 3.3160 0.5440 C.2 1 UNK 0.3400 3 N 14.9380 2.1460 0.0970 N.am 1 UNK -0.1612 4 N1 13.0860 3.3840 0.6290 N.am 1 UNK -0.2153 5 C1 18.1740 0.3750 -0.3870 C.ar 1 UNK 0.0013 6 C2 16.8090 0.6170 -0.2030 C.ar 1 UNK 0.0166 7 C3 16.3280 1.9250 -0.1010 C.ar 1 UNK 0.0750 8 C4 17.2230 2.9950 -0.2010 C.ar 1 UNK 0.0166 9 C5 18.5860 2.7610 -0.3980 C.ar 1 UNK 0.0013 10 C6 19.0600 1.4510 -0.4890 C.ar 1 UNK 0.0001 11 H 12.5490 4.2680 1.0030 H 1 UNK 0.1745 @BOND 1 1 2 2 2 2 3 am 3 2 4 am 4 3 7 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00869_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.1500 4.2550 0.8520 O.2 1 UNK -0.2471 2 C 14.4320 3.3160 0.5440 C.2 1 UNK 0.3632 3 N 14.9380 2.1460 0.0970 N.am 1 UNK -0.1596 4 N1 13.0860 3.3840 0.6290 N.am 1 UNK -0.0676 5 C1 18.1740 0.3750 -0.3870 C.ar 1 UNK -0.0438 6 C2 16.8090 0.6170 -0.2030 C.ar 1 UNK 0.0083 7 C3 16.3280 1.9250 -0.1010 C.ar 1 UNK 0.0744 8 C4 17.2230 2.9950 -0.2010 C.ar 1 UNK 0.0166 9 C5 18.5860 2.7610 -0.3980 C.ar 1 UNK 0.0007 10 C6 19.0600 1.4510 -0.4890 C.ar 1 UNK -0.0082 11 H 18.5560 -0.6540 -0.4520 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 4 am 4 3 7 1 5 5 10 ar 6 5 11 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00869_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK -0.0450 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK -0.0070 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK 0.0160 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0750 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK 0.0160 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK -0.0070 7 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2471 8 C6 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3632 9 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.0676 10 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.1596 11 H 1.9840 1.7350 -0.0300 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 11 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am 11 8 10 am @MOLECULE FDBF00870_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1710 2.2900 -1.7170 O.2 1 UNK -0.2667 2 C -5.9960 2.1640 -0.7940 C.2 1 UNK 0.2825 3 N -6.8720 3.1920 -0.4250 N.am 1 UNK -0.1985 4 C1 -6.9040 4.4850 -1.0710 C.3 1 UNK 0.1389 5 N1 -7.0460 0.8760 0.9040 N.ar 1 UNK -0.2392 6 C2 -6.1020 0.9120 -0.0640 C.ar 1 UNK 0.1355 7 C3 -5.2680 -0.1500 -0.3740 C.ar 1 UNK 0.0155 8 C4 -5.4260 -1.3060 0.3600 C.ar 1 UNK -0.0419 9 C5 -6.3720 -1.4010 1.3590 C.ar 1 UNK 0.0124 10 C6 -7.1560 -0.2820 1.5920 C.ar 1 UNK 0.0984 11 H -4.7840 -2.1720 0.1440 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 11 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00871_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6180 -2.3970 0.0880 O.3 1 UNK -0.4534 2 C -0.5770 -1.7140 -0.4290 C.ar 1 UNK -0.0449 3 C1 -1.2420 -2.5450 -1.3140 C.ar 1 UNK -0.0052 4 C2 -2.6070 -2.7750 -1.1400 C.ar 1 UNK 0.0369 5 C3 -3.2870 -2.1710 -0.0830 C.ar 1 UNK 0.1453 6 C4 -2.6020 -1.3370 0.8010 C.ar 1 UNK 0.0369 7 C5 -1.2370 -1.1060 0.6260 C.ar 1 UNK -0.0052 8 N -7.0460 0.8760 0.9040 N.ar 1 UNK -0.2421 9 C6 -6.1020 0.9120 -0.0640 C.ar 1 UNK 0.1020 10 C7 -5.2680 -0.1500 -0.3740 C.ar 1 UNK 0.0581 11 C8 -5.4260 -1.3060 0.3600 C.ar 1 UNK 0.1484 12 C9 -6.3720 -1.4010 1.3590 C.ar 1 UNK 0.0581 13 C10 -7.1560 -0.2820 1.5920 C.ar 1 UNK 0.1020 14 H 0.4990 -1.5320 -0.5660 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 11 1 3 2 3 ar 4 2 14 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00871_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6180 -2.3970 0.0880 O.3 1 UNK -0.4534 2 C -0.5770 -1.7140 -0.4290 C.ar 1 UNK 0.0002 3 C1 -1.2420 -2.5450 -1.3140 C.ar 1 UNK 0.0031 4 C2 -2.6070 -2.7750 -1.1400 C.ar 1 UNK 0.0375 5 C3 -3.2870 -2.1710 -0.0830 C.ar 1 UNK 0.1453 6 C4 -2.6020 -1.3370 0.8010 C.ar 1 UNK 0.0375 7 C5 -1.2370 -1.1060 0.6260 C.ar 1 UNK 0.0031 8 N -7.0460 0.8760 0.9040 N.ar 1 UNK -0.2520 9 C6 -6.1020 0.9120 -0.0640 C.ar 1 UNK 0.0397 10 C7 -5.2680 -0.1500 -0.3740 C.ar 1 UNK 0.0481 11 C8 -5.4260 -1.3060 0.3600 C.ar 1 UNK 0.1477 12 C9 -6.3720 -1.4010 1.3590 C.ar 1 UNK 0.0581 13 C10 -7.1560 -0.2820 1.5920 C.ar 1 UNK 0.1012 14 H -6.0220 1.8600 -0.6170 H 1 UNK 0.0837 @BOND 1 1 5 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 13 ar 11 9 14 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00872_H_1 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3130 -0.0370 1.1630 O.2 1 UNK -0.2491 2 C 1.6550 -0.6790 0.1760 C.2 1 UNK 0.3400 3 N 2.9720 -0.7180 -0.3440 N.am 1 UNK -0.1612 4 N1 0.8070 -1.4810 -0.6060 N.am 1 UNK -0.2153 5 Cl 7.7850 2.0530 1.6780 Cl 1 UNK -0.0823 6 C1 6.3960 1.2310 1.0680 C.ar 1 UNK 0.0616 7 C2 6.4730 0.4160 -0.0620 C.ar 1 UNK 0.0833 8 C3 5.3320 -0.2340 -0.5320 C.ar 1 UNK 0.0214 9 C4 4.1140 -0.0690 0.1260 C.ar 1 UNK 0.0750 10 C5 4.0360 0.7460 1.2560 C.ar 1 UNK 0.0175 11 C6 5.1770 1.3960 1.7260 C.ar 1 UNK 0.0127 12 F 7.6450 -0.6120 -1.8760 F 1 UNK -0.1658 13 C7 7.7590 0.2150 -0.7970 C.3 1 UNK 0.4194 14 F1 8.2930 1.3720 -1.2850 F 1 UNK -0.1658 15 F2 8.7280 -0.3360 -0.0110 F 1 UNK -0.1658 16 H -0.2690 -1.6620 -0.4680 H 1 UNK 0.1745 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 9 1 5 4 16 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 13 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 13 14 1 16 13 15 1 @MOLECULE FDBF00873_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3130 -0.0370 1.1630 O.2 1 UNK -0.2484 2 C 1.6550 -0.6790 0.1760 C.2 1 UNK 0.3477 3 N 2.9720 -0.7180 -0.3440 N.am 1 UNK -0.1607 4 N1 0.8070 -1.4810 -0.6060 N.am 1 UNK -0.1607 5 Cl 7.7850 2.0530 1.6780 Cl 1 UNK -0.0829 6 C1 6.3960 1.2310 1.0680 C.ar 1 UNK 0.0500 7 C2 6.4730 0.4160 -0.0620 C.ar 1 UNK -0.0331 8 C3 5.3320 -0.2340 -0.5320 C.ar 1 UNK 0.0092 9 C4 4.1140 -0.0690 0.1260 C.ar 1 UNK 0.0744 10 C5 4.0360 0.7460 1.2560 C.ar 1 UNK 0.0175 11 C6 5.1770 1.3960 1.7260 C.ar 1 UNK 0.0121 12 C7 -0.5770 -1.7140 -0.4290 C.ar 1 UNK 0.0750 13 C8 -1.2420 -2.5450 -1.3140 C.ar 1 UNK 0.0167 14 C9 -2.6070 -2.7750 -1.1400 C.ar 1 UNK 0.0013 15 C10 -3.2870 -2.1710 -0.0830 C.ar 1 UNK 0.0001 16 C11 -2.6020 -1.3370 0.8010 C.ar 1 UNK 0.0013 17 C12 -1.2370 -1.1060 0.6260 C.ar 1 UNK 0.0167 18 H 7.4190 0.2680 -0.6020 H 1 UNK 0.0639 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 9 1 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 18 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF00873_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3130 -0.0370 1.1630 O.2 1 UNK -0.2484 2 C 1.6550 -0.6790 0.1760 C.2 1 UNK 0.3477 3 N 2.9720 -0.7180 -0.3440 N.am 1 UNK -0.1607 4 N1 0.8070 -1.4810 -0.6060 N.am 1 UNK -0.1607 5 Cl 7.7850 2.0530 1.6780 Cl 1 UNK -0.0822 6 C1 6.3960 1.2310 1.0680 C.ar 1 UNK 0.0578 7 C2 6.4730 0.4160 -0.0620 C.ar 1 UNK 0.0127 8 C3 5.3320 -0.2340 -0.5320 C.ar 1 UNK 0.0175 9 C4 4.1140 -0.0690 0.1260 C.ar 1 UNK 0.0750 10 C5 4.0360 0.7460 1.2560 C.ar 1 UNK 0.0175 11 C6 5.1770 1.3960 1.7260 C.ar 1 UNK 0.0127 12 C7 -0.5770 -1.7140 -0.4290 C.ar 1 UNK 0.0749 13 C8 -1.2420 -2.5450 -1.3140 C.ar 1 UNK 0.0160 14 C9 -2.6070 -2.7750 -1.1400 C.ar 1 UNK -0.0070 15 C10 -3.2870 -2.1710 -0.0830 C.ar 1 UNK -0.0450 16 C11 -2.6020 -1.3370 0.8010 C.ar 1 UNK -0.0070 17 C12 -1.2370 -1.1060 0.6260 C.ar 1 UNK 0.0160 18 H -4.3630 -2.3540 0.0560 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 9 1 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 ar 14 12 17 ar 15 13 14 ar 16 14 15 ar 17 15 18 1 18 15 16 ar 19 16 17 ar @MOLECULE FDBF00874_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6180 -2.3970 0.0880 O.3 1 UNK -0.4534 2 C -0.5770 -1.7140 -0.4290 C.ar 1 UNK -0.0449 3 C1 -1.2420 -2.5450 -1.3140 C.ar 1 UNK -0.0052 4 C2 -2.6070 -2.7750 -1.1400 C.ar 1 UNK 0.0369 5 C3 -3.2870 -2.1710 -0.0830 C.ar 1 UNK 0.1453 6 C4 -2.6020 -1.3370 0.8010 C.ar 1 UNK 0.0369 7 C5 -1.2370 -1.1060 0.6260 C.ar 1 UNK -0.0052 8 O1 -5.1710 2.2900 -1.7170 O.2 1 UNK -0.2667 9 C6 -5.9960 2.1640 -0.7940 C.2 1 UNK 0.2827 10 N -6.8720 3.1920 -0.4250 N.am 1 UNK -0.1985 11 C7 -6.9040 4.4850 -1.0710 C.3 1 UNK 0.1389 12 N1 -7.0460 0.8760 0.9040 N.ar 1 UNK -0.2390 13 C8 -6.1020 0.9120 -0.0640 C.ar 1 UNK 0.1392 14 C9 -5.2680 -0.1500 -0.3740 C.ar 1 UNK 0.0613 15 C10 -5.4260 -1.3060 0.3600 C.ar 1 UNK 0.1485 16 C11 -6.3720 -1.4010 1.3590 C.ar 1 UNK 0.0582 17 C12 -7.1560 -0.2820 1.5920 C.ar 1 UNK 0.1021 18 H 0.4990 -1.5320 -0.5660 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 15 1 3 2 3 ar 4 2 18 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am 12 9 13 1 13 10 11 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF00875_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.1910 -2.9770 -0.1660 Cl 1 UNK -0.0806 2 C -4.8510 -1.9090 -0.0860 C.ar 1 UNK 0.0768 3 C1 -3.8180 -2.1220 0.8200 C.ar 1 UNK 0.0139 4 C2 -2.7450 -1.2380 0.8610 C.ar 1 UNK 0.0115 5 C3 -2.7450 -0.1610 -0.0170 C.ar 1 UNK 0.0368 6 N -3.7380 0.0720 -0.9110 N.ar 1 UNK -0.2513 7 C4 -4.7650 -0.8080 -0.9220 C.ar 1 UNK 0.1094 8 H -1.8920 0.5320 0.0220 H 1 UNK 0.0836 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar @MOLECULE FDBF00875_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.1780 -4.0710 -0.0380 Cl 1 UNK -0.0806 2 C -3.3950 -2.5450 -0.0180 C.ar 1 UNK 0.0762 3 C1 -2.0070 -2.4500 -0.0180 C.ar 1 UNK 0.0062 4 C2 -1.4000 -1.1990 -0.0020 C.ar 1 UNK -0.0250 5 C3 -2.2210 -0.0820 0.0140 C.ar 1 UNK 0.0906 6 N -3.5720 -0.1340 0.0150 N.ar 1 UNK -0.2421 7 C4 -4.1250 -1.3680 -0.0020 C.ar 1 UNK 0.1102 8 H -0.3020 -1.1280 -0.0020 H 1 UNK 0.0646 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00876_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2420 -0.5860 0.6290 O.3 1 UNK -0.4662 2 C 1.4240 -0.7360 1.3050 C.2 1 UNK 0.4017 3 O1 1.6030 -0.3110 2.4450 O.2 1 UNK -0.2264 4 N 2.3880 -1.4190 0.5590 N.am 1 UNK -0.2433 5 C1 2.1700 -1.9220 -0.7990 C.3 1 UNK 0.1141 6 C2 3.3710 -1.6220 -1.6960 C.3 1 UNK 0.0941 7 N1 4.6170 -2.1170 -1.0910 N.3 1 UNK -0.2686 8 C3 4.8300 -1.4980 0.2260 C.3 1 UNK 0.0941 9 C4 3.6620 -1.7990 1.1630 C.3 1 UNK 0.1141 10 C5 5.7550 -1.8570 -1.9710 C.3 1 UNK 0.0897 11 H -0.3480 0.3080 0.8760 H 1 UNK 0.2968 @BOND 1 1 11 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 10 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF00878_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.0910 4.4620 0.7690 Cl 1 UNK -0.0822 2 C -0.1730 3.0340 0.4820 C.ar 1 UNK 0.0578 3 C1 -0.7380 1.7820 0.7210 C.ar 1 UNK 0.0137 4 C2 -0.0050 0.6050 0.4850 C.ar 1 UNK 0.0264 5 C3 1.3320 0.7100 0.0530 C.ar 1 UNK 0.0671 6 N 2.1620 -0.4250 -0.0810 N.ar 1 UNK -0.2791 7 C4 2.0460 -1.6150 0.6020 C.ar 1 UNK 0.1716 8 N1 3.0020 -2.4390 0.2270 N.ar 1 UNK -0.1312 9 N2 3.7930 -1.7790 -0.6810 N.ar 1 UNK -0.1333 10 C5 3.2980 -0.5720 -0.8350 C.ar 1 UNK 0.1473 11 C6 3.8210 0.3870 -1.8300 C.3 1 UNK 0.0742 12 C7 1.0390 -1.8310 1.6630 C.3 1 UNK 0.1903 13 N3 -0.2990 -1.7860 1.1060 N.2 1 UNK -0.2705 14 C8 -0.7500 -0.6940 0.5880 C.2 1 UNK 0.0333 15 C9 1.8790 1.9740 -0.2180 C.ar 1 UNK 0.0185 16 C10 1.1260 3.1300 -0.0030 C.ar 1 UNK 0.0129 17 H -1.7660 -0.7440 0.1690 H 1 UNK 0.0832 @BOND 1 1 2 1 2 2 16 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 14 1 7 5 15 ar 8 5 6 1 9 6 10 ar 10 6 7 ar 11 7 8 ar 12 7 12 1 13 8 9 ar 14 9 10 ar 15 10 11 1 16 12 13 1 17 13 14 2 18 14 17 1 19 15 16 ar @MOLECULE FDBF00878_H_2 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3290 0.0660 -1.3310 C.3 1 UNK 0.0402 2 Cl 1.2940 -4.4320 1.0960 Cl 1 UNK -0.0822 3 C1 0.5310 -2.9200 0.7890 C.ar 1 UNK 0.0578 4 C2 1.2640 -1.7370 0.8790 C.ar 1 UNK 0.0144 5 C3 0.6590 -0.4940 0.6250 C.ar 1 UNK 0.0357 6 C4 -0.7180 -0.4540 0.3300 C.ar 1 UNK 0.0677 7 N -1.4140 0.7670 0.1890 N.ar 1 UNK -0.2793 8 C5 -2.5950 1.0100 -0.4630 C.ar 1 UNK 0.1426 9 N1 -2.9220 2.2780 -0.3550 N.ar 1 UNK -0.1336 10 N2 -1.9680 2.8870 0.4230 N.ar 1 UNK -0.1313 11 C6 -1.0860 1.9730 0.7670 C.ar 1 UNK 0.1717 12 C7 0.0430 2.1250 1.7100 C.3 1 UNK 0.1911 13 N3 1.3020 1.8750 1.0350 N.2 1 UNK -0.2606 14 C8 1.5620 0.7040 0.5600 C.2 1 UNK 0.0951 15 C9 -1.4390 -1.6530 0.2070 C.ar 1 UNK 0.0185 16 C10 -0.8130 -2.8780 0.4380 C.ar 1 UNK 0.0129 17 H -4.1550 -0.4200 -0.7890 H 1 UNK 0.0394 @BOND 1 1 17 1 2 1 8 1 3 2 3 1 4 3 16 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 14 1 9 6 7 1 10 6 15 ar 11 7 8 ar 12 7 11 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 1 17 12 13 1 18 13 14 2 19 15 16 ar @MOLECULE FDBF00879_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Br 5.8680 0.2520 -0.1510 Br 1 UNK -0.0490 2 C 3.9790 0.3120 -0.1240 C.ar 1 UNK 0.0345 3 C1 3.2590 0.1290 -1.3040 C.ar 1 UNK 0.0061 4 C2 1.8640 0.1730 -1.2840 C.ar 1 UNK -0.0078 5 C3 1.2260 0.3990 -0.0840 C.ar 1 UNK -0.0450 6 C4 1.9120 0.5840 1.0970 C.ar 1 UNK -0.0078 7 C5 3.3060 0.5400 1.0760 C.ar 1 UNK 0.0061 8 H 0.1270 0.4340 -0.0670 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00879_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0496 2 C 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0268 3 C1 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0388 4 C2 1.8460 -0.3420 0.0040 C.ar 1 UNK -0.0078 5 C3 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0006 6 C4 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0005 7 C5 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0061 8 H 1.4980 1.7190 -0.5370 H 1 UNK 0.0635 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00879_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0490 2 C 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0340 3 C1 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0016 4 C2 1.8460 -0.3420 0.0040 C.ar 1 UNK -0.0446 5 C3 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0083 6 C4 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0001 7 C5 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0067 8 H 0.8070 -0.6360 -0.2050 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF00880_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0458 2 C 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0684 3 C1 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1442 4 C2 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0291 5 C3 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0420 6 C4 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0076 7 C5 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0091 8 O 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4709 9 C6 1.2120 2.0740 -2.0320 C.3 1 UNK 0.2525 10 H 2.4340 -2.3500 0.5960 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00880_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0459 2 C 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0678 3 C1 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1370 4 C2 1.8460 -0.3420 0.0040 C.ar 1 UNK -0.0104 5 C3 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0053 6 C4 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0001 7 C5 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0097 8 O 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4715 9 C6 1.2120 2.0740 -2.0320 C.3 1 UNK 0.2525 10 H 0.8070 -0.6360 -0.2050 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 8 1 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00881_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0496 2 C 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0270 3 C1 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0358 4 C2 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0291 5 C3 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1382 6 C4 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0374 7 C5 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0092 8 O 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4714 9 C6 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.2525 10 H 1.4980 1.7190 -0.5370 H 1 UNK 0.0636 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00881_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0490 2 C 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0342 3 C1 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.0013 4 C2 1.8460 -0.3420 0.0040 C.ar 1 UNK -0.0105 5 C3 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1310 6 C4 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0368 7 C5 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0098 8 O 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4720 9 C6 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.2524 10 H 0.8070 -0.6360 -0.2050 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00882_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2686 2 C 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2614 3 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.2301 4 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0490 5 C1 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0347 6 C2 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.0113 7 C3 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0553 8 C4 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.0046 9 C5 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0007 10 C6 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0067 11 H -1.5100 -0.9300 0.7020 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00882_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2667 2 C 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2836 3 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.0837 4 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0496 5 C1 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0270 6 C2 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0343 7 C3 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0494 8 C4 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.0040 9 C5 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0006 10 C6 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0061 11 H 1.4980 1.7190 -0.5370 H 1 UNK 0.0636 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00882_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2667 2 C 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2836 3 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.0837 4 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0490 5 C1 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0347 6 C2 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.0107 7 C3 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0494 8 C4 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0405 9 C5 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0077 10 C6 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0061 11 H 2.4340 -2.3500 0.5960 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 11 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00883_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0459 2 C 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0680 3 C1 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1399 4 C2 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0236 5 C3 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1339 6 C4 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0370 7 C5 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0128 8 O 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4719 9 C6 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.2524 10 O1 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4714 11 C7 1.2120 2.0740 -2.0320 C.3 1 UNK 0.2525 12 H 0.8070 -0.6360 -0.2050 H 1 UNK 0.0691 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 10 1 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 8 1 9 5 6 ar 10 6 7 ar 11 8 9 1 12 10 11 1 @MOLECULE FDBF00884_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.0899 2 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2684 3 C1 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2645 4 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.2063 5 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0490 6 C2 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0347 7 C3 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.0113 8 C4 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0555 9 C5 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.0046 10 C6 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0007 11 C7 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0067 12 H -2.4470 -0.1590 0.3660 H 1 UNK 0.0558 @BOND 1 1 12 1 2 1 4 1 3 2 3 2 4 3 8 1 5 3 4 am 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00884_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.1388 2 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2684 3 C1 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2643 4 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.1998 5 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0496 6 C2 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0270 7 C3 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0344 8 C4 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0478 9 C5 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.0040 10 C6 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0006 11 C7 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0061 12 H 1.4980 1.7190 -0.5370 H 1 UNK 0.0636 @BOND 1 1 4 1 2 2 3 2 3 3 8 1 4 3 4 am 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 12 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00884_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.1388 2 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2684 3 C1 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2643 4 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.1998 5 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0490 6 C2 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0347 7 C3 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.0107 8 C4 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0478 9 C5 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0406 10 C6 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0077 11 C7 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0061 12 H 2.4340 -2.3500 0.5960 H 1 UNK 0.0631 @BOND 1 1 4 1 2 2 3 2 3 3 8 1 4 3 4 am 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 12 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00885_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2685 2 C 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2643 3 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.2300 4 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0458 5 C1 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0686 6 C2 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1492 7 C3 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0892 8 C4 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.0076 9 C5 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0009 10 C6 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0097 11 O1 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4708 12 C7 1.2120 2.0740 -2.0320 C.3 1 UNK 0.2525 13 H -1.5100 -0.9300 0.7020 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 13 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF00885_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2666 2 C 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2865 3 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.0836 4 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0458 5 C1 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0686 6 C2 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1486 7 C3 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0833 8 C4 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0376 9 C5 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0075 10 C6 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0091 11 O1 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4708 12 C7 1.2120 2.0740 -2.0320 C.3 1 UNK 0.2525 13 H 2.4340 -2.3500 0.5960 H 1 UNK 0.0632 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF00886_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2685 2 C 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2643 3 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.2300 4 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0490 5 C1 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0349 6 C2 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.0143 7 C3 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0892 8 C4 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1431 9 C5 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0376 10 C6 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0098 11 O1 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4713 12 C7 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.2525 13 H -1.5100 -0.9300 0.7020 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 13 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF00886_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2666 2 C 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2865 3 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.0836 4 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0496 5 C1 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0272 6 C2 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0314 7 C3 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0833 8 C4 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1426 9 C5 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0375 10 C6 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0092 11 O1 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4713 12 C7 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.2525 13 H 1.4980 1.7190 -0.5370 H 1 UNK 0.0637 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 13 1 8 6 7 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF00887_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.0899 2 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2683 3 C1 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2675 4 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.2062 5 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0490 6 C2 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0349 7 C3 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.0143 8 C4 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0894 9 C5 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1431 10 C6 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0376 11 C7 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0098 12 O1 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4713 13 C8 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.2525 14 H -2.4470 -0.1590 0.3660 H 1 UNK 0.0558 @BOND 1 1 14 1 2 1 4 1 3 2 3 2 4 3 8 1 5 3 4 am 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 12 1 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF00887_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.1388 2 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2683 3 C1 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2672 4 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.1997 5 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0496 6 C2 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0272 7 C3 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0314 8 C4 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0817 9 C5 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1425 10 C6 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0375 11 C7 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0092 12 O1 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4713 13 C8 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.2525 14 H 1.4980 1.7190 -0.5370 H 1 UNK 0.0637 @BOND 1 1 4 1 2 2 3 2 3 3 8 1 4 3 4 am 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 14 1 9 7 8 ar 10 8 9 ar 11 9 12 1 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF00888_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.1311 2 N -4.1230 -0.1280 0.2150 N.3 1 UNK -0.2971 3 C1 -2.6850 0.1700 0.2460 C.3 1 UNK 0.0760 4 C2 -2.6010 1.3230 1.2490 C.3 1 UNK 0.0189 5 C3 -3.9780 1.9790 1.2250 C.3 1 UNK 0.0185 6 C4 -4.7800 1.1820 0.2100 C.3 1 UNK 0.0686 7 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2684 8 C5 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2648 9 N1 -0.4510 -0.6460 0.7860 N.am 1 UNK -0.2002 10 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0490 11 C6 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0347 12 C7 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.0113 13 C8 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0555 14 C9 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.0046 15 C10 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0007 16 C11 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0067 17 H -4.4240 -0.7320 -0.6540 H 1 UNK 0.1233 @BOND 1 1 3 1 2 1 9 1 3 2 17 1 4 2 6 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 2 10 8 13 1 11 8 9 am 12 10 11 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF00888_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.1327 2 N -4.1230 -0.1280 0.2150 N.3 1 UNK -0.2177 3 C1 -2.6850 0.1700 0.2460 C.3 1 UNK 0.0945 4 C2 -2.6010 1.3230 1.2490 C.3 1 UNK 0.0207 5 C3 -3.9780 1.9790 1.2250 C.3 1 UNK 0.0203 6 C4 -4.7800 1.1820 0.2100 C.3 1 UNK 0.0888 7 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2684 8 C5 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2642 9 N1 -0.4510 -0.6460 0.7860 N.am 1 UNK -0.2002 10 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0496 11 C6 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0270 12 C7 2.2250 0.9730 -0.1830 C.ar 1 UNK -0.0344 13 C8 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0478 14 C9 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.0040 15 C10 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0006 16 C11 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0061 17 H 1.4980 1.7190 -0.5370 H 1 UNK 0.0636 @BOND 1 1 3 1 2 1 9 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 13 1 10 8 9 am 11 10 11 1 12 11 12 ar 13 11 16 ar 14 12 17 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF00888_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.1327 2 N -4.1230 -0.1280 0.2150 N.3 1 UNK -0.2177 3 C1 -2.6850 0.1700 0.2460 C.3 1 UNK 0.0945 4 C2 -2.6010 1.3230 1.2490 C.3 1 UNK 0.0207 5 C3 -3.9780 1.9790 1.2250 C.3 1 UNK 0.0203 6 C4 -4.7800 1.1820 0.2100 C.3 1 UNK 0.0888 7 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2684 8 C5 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2642 9 N1 -0.4510 -0.6460 0.7860 N.am 1 UNK -0.2002 10 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0490 11 C6 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0347 12 C7 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.0107 13 C8 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0478 14 C9 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0406 15 C10 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0077 16 C11 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0061 17 H 2.4340 -2.3500 0.5960 H 1 UNK 0.0631 @BOND 1 1 3 1 2 1 9 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 13 1 10 8 9 am 11 10 11 1 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 13 14 ar 16 14 17 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF00889_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.0899 2 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2683 3 C1 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2675 4 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.2062 5 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0458 6 C2 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0686 7 C3 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1492 8 C4 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0894 9 C5 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.0076 10 C6 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0009 11 C7 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0097 12 O1 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4708 13 C8 1.2120 2.0740 -2.0320 C.3 1 UNK 0.2525 14 H -2.4470 -0.1590 0.3660 H 1 UNK 0.0558 @BOND 1 1 14 1 2 1 4 1 3 2 3 2 4 3 8 1 5 3 4 am 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF00889_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.1388 2 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2683 3 C1 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2672 4 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.1997 5 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0458 6 C2 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0686 7 C3 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1486 8 C4 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.0817 9 C5 2.7350 -1.3030 0.4470 C.ar 1 UNK -0.0376 10 C6 4.0540 -0.9340 0.7140 C.ar 1 UNK -0.0075 11 C7 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0091 12 O1 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4708 13 C8 1.2120 2.0740 -2.0320 C.3 1 UNK 0.2525 14 H 2.4340 -2.3500 0.5960 H 1 UNK 0.0632 @BOND 1 1 4 1 2 2 3 2 3 3 8 1 4 3 4 am 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 12 1 9 7 8 ar 10 8 9 ar 11 9 14 1 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF00890_H_1 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.0899 2 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2682 3 C1 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.2704 4 N -0.4510 -0.6460 0.7860 N.am 1 UNK -0.2061 5 Br 4.1330 3.1290 -0.1510 Br 1 UNK -0.0458 6 C2 3.5440 1.3420 0.0840 C.ar 1 UNK 0.0688 7 C3 2.2250 0.9730 -0.1830 C.ar 1 UNK 0.1521 8 C4 1.8460 -0.3420 0.0040 C.ar 1 UNK 0.1232 9 C5 2.7350 -1.3030 0.4470 C.ar 1 UNK 0.1461 10 C6 4.0540 -0.9340 0.7140 C.ar 1 UNK 0.0378 11 C7 4.4580 0.3890 0.5320 C.ar 1 UNK 0.0129 12 O1 2.3620 -2.6010 0.6320 O.3 1 UNK -0.4712 13 C8 2.5010 -3.4790 -0.4830 C.3 1 UNK 0.2525 14 O2 1.3230 1.8990 -0.6220 O.3 1 UNK -0.4707 15 C9 1.2120 2.0740 -2.0320 C.3 1 UNK 0.2525 16 H -2.4470 -0.1590 0.3660 H 1 UNK 0.0558 @BOND 1 1 16 1 2 1 4 1 3 2 3 2 4 3 8 1 5 3 4 am 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 14 1 10 7 8 ar 11 8 9 ar 12 9 12 1 13 9 10 ar 14 10 11 ar 15 12 13 1 16 14 15 1 @MOLECULE FDBF00891_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8870 -10.9530 -0.5800 C.3 1 UNK -0.0212 2 C1 9.3710 -9.4290 0.8050 C.3 1 UNK 0.1867 3 C2 9.1280 -10.8770 0.3310 C.3 1 UNK 0.0585 4 C3 10.3580 -11.3610 -0.4640 C.3 1 UNK 0.1445 5 O 11.5420 -11.3060 0.3450 O.3 1 UNK -0.3509 6 C4 11.8390 -9.9580 0.7390 C.3 1 UNK 0.1775 7 C5 10.6940 -9.3770 1.5940 C.3 1 UNK 0.2115 8 O1 10.9890 -8.0280 1.9700 O.3 1 UNK -0.2177 9 O2 8.3050 -8.9980 1.6550 O.3 1 UNK -0.2203 10 H 6.9690 -10.8260 0.0130 H 1 UNK 0.0314 @BOND 1 1 10 1 2 1 3 1 3 2 3 1 4 2 7 1 5 2 9 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF00891_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8870 -10.9530 -0.5800 C.3 1 UNK 0.0053 2 C1 9.3710 -9.4290 0.8050 C.3 1 UNK 0.1866 3 C2 9.1280 -10.8770 0.3310 C.3 1 UNK 0.0627 4 C3 10.3580 -11.3610 -0.4640 C.3 1 UNK 0.1443 5 O 11.5420 -11.3060 0.3450 O.3 1 UNK -0.3576 6 C4 11.8390 -9.9580 0.7390 C.3 1 UNK 0.1266 7 C5 10.6940 -9.3770 1.5940 C.3 1 UNK 0.2050 8 O1 10.9890 -8.0280 1.9700 O.3 1 UNK -0.2182 9 O2 8.3050 -8.9980 1.6550 O.3 1 UNK -0.2203 10 H 12.0370 -9.3240 -0.1380 H 1 UNK 0.0655 @BOND 1 1 3 1 2 2 3 1 3 2 7 1 4 2 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 10 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF00892_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1240 -11.3380 0.1390 C.3 1 UNK 0.0074 2 C1 3.7510 -10.1080 -0.7120 C.3 1 UNK -0.0020 3 C2 6.6020 -10.7750 0.2510 C.3 1 UNK 0.1711 4 C3 5.5300 -11.8340 -0.2480 C.3 1 UNK 0.1408 5 O 6.3050 -11.9760 0.9120 O.3 1 UNK -0.3514 6 H 3.3930 -12.1480 -0.0080 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 3 4 1 5 3 5 1 6 4 5 1 @MOLECULE FDBF00892_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1240 -11.3380 0.1390 C.3 1 UNK 0.0317 2 C1 3.7510 -10.1080 -0.7120 C.3 1 UNK 0.0026 3 C2 6.6020 -10.7750 0.2510 C.3 1 UNK 0.1208 4 C3 5.5300 -11.8340 -0.2480 C.3 1 UNK 0.1378 5 O 6.3050 -11.9760 0.9120 O.3 1 UNK -0.3583 6 H 7.5200 -10.9020 -0.3430 H 1 UNK 0.0653 @BOND 1 1 2 1 2 1 4 1 3 3 6 1 4 3 4 1 5 3 5 1 6 4 5 1 @MOLECULE FDBF00895_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK -0.0040 2 C1 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0416 3 C2 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0774 4 C3 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3873 5 O 16.2740 -7.5320 -0.3730 O.co2 1 UNK -0.2406 6 O1 16.6150 -8.9630 -2.0670 O.co2 1 UNK -0.2406 7 C4 13.7190 -7.4440 0.6490 C.3 1 UNK 0.0262 8 H 11.9190 -9.7030 0.3860 H 1 UNK 0.0358 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 2 7 1 5 3 4 1 6 4 6 ar 7 4 5 ar @MOLECULE FDBF00895_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK 0.0266 2 C1 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0372 3 C2 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0732 4 C3 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3376 5 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4771 6 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2451 7 C4 13.7190 -7.4440 0.6490 C.3 1 UNK 0.0266 8 H 17.3390 -7.2800 -0.4840 H 1 UNK 0.2954 @BOND 1 1 2 1 2 2 3 2 3 2 7 1 4 3 4 1 5 4 6 2 6 4 5 1 7 5 8 1 @MOLECULE FDBF00897_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK 0.0060 2 C1 7.8870 -10.9530 -0.5800 C.3 1 UNK 0.0053 3 C2 9.3710 -9.4290 0.8050 C.3 1 UNK 0.1869 4 C3 9.1280 -10.8770 0.3310 C.3 1 UNK 0.0627 5 C4 10.3580 -11.3610 -0.4640 C.3 1 UNK 0.1447 6 O 11.5420 -11.3060 0.3450 O.3 1 UNK -0.3538 7 C5 11.8390 -9.9580 0.7390 C.3 1 UNK 0.1438 8 C6 10.6940 -9.3770 1.5940 C.3 1 UNK 0.2087 9 O1 10.9890 -8.0280 1.9700 O.3 1 UNK -0.2178 10 O2 8.3050 -8.9980 1.6550 O.3 1 UNK -0.2202 11 H 13.1320 -8.6520 -0.4220 H 1 UNK 0.0338 @BOND 1 1 11 1 2 1 7 1 3 2 4 1 4 3 4 1 5 3 8 1 6 3 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF00897_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK 0.0349 2 C1 7.8870 -10.9530 -0.5800 C.3 1 UNK -0.0212 3 C2 9.3710 -9.4290 0.8050 C.3 1 UNK 0.1866 4 C3 9.1280 -10.8770 0.3310 C.3 1 UNK 0.0585 5 C4 10.3580 -11.3610 -0.4640 C.3 1 UNK 0.1444 6 O 11.5420 -11.3060 0.3450 O.3 1 UNK -0.3535 7 C5 11.8390 -9.9580 0.7390 C.3 1 UNK 0.1481 8 C6 10.6940 -9.3770 1.5940 C.3 1 UNK 0.2090 9 O1 10.9890 -8.0280 1.9700 O.3 1 UNK -0.2178 10 O2 8.3050 -8.9980 1.6550 O.3 1 UNK -0.2203 11 H 6.9690 -10.8260 0.0130 H 1 UNK 0.0314 @BOND 1 1 7 1 2 2 11 1 3 2 4 1 4 3 4 1 5 3 8 1 6 3 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF00898_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1240 -11.3380 0.1390 C.3 1 UNK 0.0073 2 C1 3.7510 -10.1080 -0.7120 C.3 1 UNK -0.0020 3 C2 7.8870 -10.9530 -0.5800 C.3 1 UNK 0.0346 4 C3 6.6020 -10.7750 0.2510 C.3 1 UNK 0.1419 5 C4 5.5300 -11.8340 -0.2480 C.3 1 UNK 0.1382 6 O 6.3050 -11.9760 0.9120 O.3 1 UNK -0.3541 7 H 3.3930 -12.1480 -0.0080 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 3 4 1 5 4 5 1 6 4 6 1 7 5 6 1 @MOLECULE FDBF00898_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1240 -11.3380 0.1390 C.3 1 UNK 0.0321 2 C1 3.7510 -10.1080 -0.7120 C.3 1 UNK 0.0027 3 C2 7.8870 -10.9530 -0.5800 C.3 1 UNK 0.0058 4 C3 6.6020 -10.7750 0.2510 C.3 1 UNK 0.1380 5 C4 5.5300 -11.8340 -0.2480 C.3 1 UNK 0.1418 6 O 6.3050 -11.9760 0.9120 O.3 1 UNK -0.3541 7 H 8.7730 -10.8990 0.0700 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 5 1 3 3 7 1 4 3 4 1 5 4 5 1 6 4 6 1 7 5 6 1 @MOLECULE FDBF00899_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK -0.0040 2 C1 17.6640 -7.2020 -0.5170 C.3 1 UNK 0.2560 3 C2 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0417 4 C3 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0731 5 C4 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3409 6 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4413 7 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2449 8 C5 13.7190 -7.4440 0.6490 C.3 1 UNK 0.0262 9 H 11.9190 -9.7030 0.3860 H 1 UNK 0.0358 @BOND 1 1 3 1 2 1 9 1 3 2 6 1 4 3 4 2 5 3 8 1 6 4 5 1 7 5 7 2 8 5 6 1 @MOLECULE FDBF00899_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK 0.0266 2 C1 17.6640 -7.2020 -0.5170 C.3 1 UNK 0.1839 3 C2 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0372 4 C3 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0734 5 C4 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3405 6 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4501 7 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2449 8 C5 13.7190 -7.4440 0.6490 C.3 1 UNK 0.0266 9 H 18.2970 -8.0110 -0.1220 H 1 UNK 0.0812 @BOND 1 1 3 1 2 2 6 1 3 2 9 1 4 3 4 2 5 3 8 1 6 4 5 1 7 5 7 2 8 5 6 1 @MOLECULE FDBF00900_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 18.5500 -8.3350 0.0360 C.3 1 UNK 0.0213 2 C1 17.6640 -7.2020 -0.5170 C.3 1 UNK 0.2043 3 C2 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0191 4 C3 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0773 5 C4 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3411 6 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4458 7 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2449 8 C5 13.7190 -7.4440 0.6490 C.3 1 UNK 0.0309 9 H 19.6000 -8.1370 -0.2260 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 9 1 3 2 6 1 4 3 4 2 5 3 8 1 6 4 5 1 7 5 7 2 8 5 6 1 @MOLECULE FDBF00900_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 18.5500 -8.3350 0.0360 C.3 1 UNK 0.0513 2 C1 17.6640 -7.2020 -0.5170 C.3 1 UNK 0.2089 3 C2 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0604 4 C3 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0694 5 C4 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3405 6 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4455 7 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2449 8 C5 13.7190 -7.4440 0.6490 C.3 1 UNK 0.0221 9 H 12.4860 -8.9170 -0.4660 H 1 UNK 0.0587 @BOND 1 1 2 1 2 2 6 1 3 3 4 2 4 3 9 1 5 3 8 1 6 4 5 1 7 5 7 2 8 5 6 1 @MOLECULE FDBF00901_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1240 -11.3380 0.1390 C.3 1 UNK 0.0597 2 C1 3.7510 -10.1080 -0.7120 C.3 1 UNK 0.0052 3 C2 6.6020 -10.7750 0.2510 C.3 1 UNK 0.1209 4 C3 5.5300 -11.8340 -0.2480 C.3 1 UNK 0.1401 5 O 6.3050 -11.9760 0.9120 O.3 1 UNK -0.3582 6 C4 3.1000 -12.4730 -0.0670 C.3 1 UNK 0.1544 7 C5 1.7120 -12.0340 0.4380 C.3 1 UNK 0.0356 8 O1 3.0200 -12.8340 -1.4490 O.3 1 UNK -0.2231 9 H 7.5200 -10.9020 -0.3430 H 1 UNK 0.0653 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 3 9 1 5 3 4 1 6 3 5 1 7 4 5 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF00902_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1240 -11.3380 0.1390 C.3 1 UNK 0.0600 2 C1 3.7510 -10.1080 -0.7120 C.3 1 UNK 0.0052 3 C2 7.8870 -10.9530 -0.5800 C.3 1 UNK 0.0058 4 C3 6.6020 -10.7750 0.2510 C.3 1 UNK 0.1381 5 C4 5.5300 -11.8340 -0.2480 C.3 1 UNK 0.1442 6 O 6.3050 -11.9760 0.9120 O.3 1 UNK -0.3540 7 C5 3.1000 -12.4730 -0.0670 C.3 1 UNK 0.1544 8 C6 1.7120 -12.0340 0.4380 C.3 1 UNK 0.0356 9 O1 3.0200 -12.8340 -1.4490 O.3 1 UNK -0.2231 10 H 8.7730 -10.8990 0.0700 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 6 1 8 5 6 1 9 7 9 1 10 7 8 1 @MOLECULE FDBF00903_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK -0.0040 2 C1 18.5500 -8.3350 0.0360 C.3 1 UNK 0.0513 3 C2 17.6640 -7.2020 -0.5170 C.3 1 UNK 0.2089 4 C3 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0417 5 C4 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0731 6 C5 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3408 7 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4454 8 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2449 9 C6 13.7190 -7.4440 0.6490 C.3 1 UNK 0.0262 10 H 11.9190 -9.7030 0.3860 H 1 UNK 0.0358 @BOND 1 1 4 1 2 1 10 1 3 2 3 1 4 3 7 1 5 4 5 2 6 4 9 1 7 5 6 1 8 6 8 2 9 6 7 1 @MOLECULE FDBF00903_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK 0.0266 2 C1 18.5500 -8.3350 0.0360 C.3 1 UNK 0.0213 3 C2 17.6640 -7.2020 -0.5170 C.3 1 UNK 0.2043 4 C3 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0372 5 C4 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0734 6 C5 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3408 7 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4458 8 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2449 9 C6 13.7190 -7.4440 0.6490 C.3 1 UNK 0.0266 10 H 19.6000 -8.1370 -0.2260 H 1 UNK 0.0350 @BOND 1 1 4 1 2 2 3 1 3 2 10 1 4 3 7 1 5 4 5 2 6 4 9 1 7 5 6 1 8 6 8 2 9 6 7 1 @MOLECULE FDBF00905_H_10 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1410 1.1280 -0.9610 C.3 1 UNK 0.0460 2 N 2.2670 2.0220 -0.2110 N.3 1 UNK -0.2755 3 C1 2.7600 3.3990 -0.2770 C.3 1 UNK 0.0719 4 C2 1.8580 4.3430 0.5010 C.3 1 UNK 0.0187 5 C3 0.8960 1.9490 -0.7190 C.3 1 UNK 0.0894 6 H 4.0290 0.8740 -0.3650 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 2 1 3 2 5 1 4 2 3 1 5 3 4 1 @MOLECULE FDBF00905_H_11 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7800 0.5840 0.5630 N.3 1 UNK -0.2753 2 C 2.9020 -0.2570 1.7530 C.3 1 UNK 0.0894 3 C1 4.0820 1.1320 0.1870 C.3 1 UNK 0.0894 4 C2 1.8200 1.6630 0.7980 C.3 1 UNK 0.0354 5 C3 2.3220 2.5070 1.9730 C.3 1 UNK 0.0127 6 H 0.8140 1.2720 1.0110 H 1 UNK 0.0484 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 4 6 1 5 4 5 1 @MOLECULE FDBF00905_H_12 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6660 0.3530 -0.3210 C.3 1 UNK -0.0779 2 N 0.0490 1.6560 -0.0240 N.4 1 UNK 0.3855 3 C1 0.0730 2.4750 -1.2440 C.3 1 UNK -0.0960 4 C2 -1.3500 1.4790 0.3970 C.3 1 UNK -0.0960 5 C3 0.7950 2.3590 1.0310 C.3 1 UNK -0.0960 6 C4 0.7060 -0.5660 0.9190 C.3 1 UNK -0.0488 7 H 0.7370 -1.6230 0.6140 H 1 UNK 0.0291 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 4 1 5 2 5 1 6 6 7 1 @MOLECULE FDBF00905_H_13 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0980 -2.1640 0.9180 C.3 1 UNK 0.0354 2 C1 -1.1010 -2.0190 2.0630 C.3 1 UNK 0.0127 3 N 0.1790 -3.5870 0.7140 N.3 1 UNK -0.2753 4 C2 1.1360 -3.7680 -0.3760 C.3 1 UNK 0.0894 5 C3 -1.0600 -4.3120 0.4330 C.3 1 UNK 0.0894 6 H -0.4740 -1.7340 -0.0210 H 1 UNK 0.0484 @BOND 1 1 6 1 2 1 3 1 3 1 2 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF00905_H_14 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.1950 0.5100 -0.3170 N.3 1 UNK -0.2963 2 C 2.8640 0.5330 0.2710 C.3 1 UNK 0.0859 3 C1 4.8250 -0.7980 -0.1200 C.3 1 UNK 0.0686 4 C2 6.1870 -0.8570 -0.7900 C.3 1 UNK 0.0185 5 H 4.8240 1.3030 0.1120 H 1 UNK 0.1233 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 3 4 1 @MOLECULE FDBF00905_H_15 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8580 1.1310 1.1270 C.3 1 UNK -0.0776 2 C1 -4.7880 2.3420 0.2220 C.3 1 UNK -0.0250 3 N -4.7900 -0.1420 0.2720 N.4 1 UNK 0.3841 4 C2 -4.8620 -1.3530 1.2130 C.3 1 UNK -0.1008 5 C3 -3.5400 -0.1720 -0.5290 C.3 1 UNK -0.1008 6 H -5.6740 -0.1630 -0.3820 H 1 UNK -0.0799 @BOND 1 1 2 1 2 1 3 1 3 3 5 1 4 3 6 1 5 3 4 1 @MOLECULE FDBF00905_H_16 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8580 1.1310 1.1270 C.3 1 UNK 0.0719 2 C1 -4.7880 2.3420 0.2220 C.3 1 UNK 0.0187 3 N -4.7900 -0.1420 0.2720 N.3 1 UNK -0.2755 4 C2 -4.8620 -1.3530 1.2130 C.3 1 UNK 0.0894 5 C3 -3.5400 -0.1720 -0.5290 C.3 1 UNK 0.0460 6 H -2.6740 -0.1270 0.1460 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 3 1 3 3 5 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF00905_H_17 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.2630 -7.8650 0.3520 C.3 1 UNK 0.0676 2 N 16.4640 -7.5790 -0.4490 N.3 1 UNK -0.2706 3 C1 16.4850 -8.3820 -1.6810 C.3 1 UNK 0.0897 4 C2 16.5620 -6.1480 -0.7710 C.3 1 UNK 0.0897 5 C3 13.9690 -7.5180 -0.4130 C.3 1 UNK -0.0090 6 H 13.1200 -8.1160 -0.0510 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 1 5 5 6 1 @MOLECULE FDBF00905_H_18 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1130 -1.2580 -0.0440 C.3 1 UNK -0.0776 2 C1 1.8200 -1.6160 1.3970 C.3 1 UNK -0.0250 3 N 1.6370 0.1680 -0.3150 N.4 1 UNK 0.3841 4 C2 2.3660 1.1030 0.6460 C.3 1 UNK -0.1008 5 C3 1.9690 0.5120 -1.7640 C.3 1 UNK -0.1008 6 H 0.5530 0.2800 -0.1630 H 1 UNK -0.0799 @BOND 1 1 3 1 2 1 2 1 3 3 5 1 4 3 6 1 5 3 4 1 @MOLECULE FDBF00905_H_19 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK 0.0686 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK 0.0185 3 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2963 4 C2 9.3310 3.8590 -0.1120 C.3 1 UNK 0.0859 5 H 7.3640 3.2740 -0.5500 H 1 UNK 0.1233 @BOND 1 1 3 1 2 1 2 1 3 3 5 1 4 3 4 1 @MOLECULE FDBF00905_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6570 0.4520 -0.0400 C.3 1 UNK -0.0075 2 N 3.1080 0.3680 -0.0220 N.3 1 UNK -0.2169 3 C1 4.2960 -0.4740 0.0000 C.3 1 UNK 0.1074 4 C2 1.8960 -0.4430 -0.0280 C.3 1 UNK 0.0842 5 H -0.2650 -0.1480 -0.0380 H 1 UNK 0.0327 @BOND 1 1 5 1 2 1 4 1 3 2 4 1 4 2 3 1 @MOLECULE FDBF00905_H_20 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK 0.0884 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK 0.0203 3 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2226 4 C2 9.3310 3.8590 -0.1120 C.3 1 UNK 0.0630 5 H 9.1720 4.9250 -0.3330 H 1 UNK 0.0510 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 4 5 1 @MOLECULE FDBF00905_H_21 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK 0.0686 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK 0.0185 3 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2963 4 C2 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0859 5 H 9.0140 3.6810 -0.0140 H 1 UNK 0.1233 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 3 5 1 @MOLECULE FDBF00905_H_22 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK 0.0884 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK 0.0203 3 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2226 4 C2 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0630 5 H 6.0980 2.9830 -0.5780 H 1 UNK 0.0510 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 4 5 1 @MOLECULE FDBF00905_H_23 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK 0.0719 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK 0.0187 3 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2755 4 C2 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0894 5 C3 9.3310 3.8590 -0.1120 C.3 1 UNK 0.0460 6 H 9.1720 4.9250 -0.3330 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 3 5 1 5 5 6 1 @MOLECULE FDBF00905_H_24 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3720 1.7200 0.4090 C.3 1 UNK 0.0719 2 C1 9.5170 1.4010 1.3910 C.3 1 UNK 0.0187 3 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2755 4 C2 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0460 5 C3 9.3310 3.8590 -0.1120 C.3 1 UNK 0.0894 6 H 6.0980 2.9830 -0.5780 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 3 5 1 5 4 6 1 @MOLECULE FDBF00905_H_25 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8360 -3.8930 -0.1410 C.3 1 UNK 0.1074 2 N 3.0480 -3.1630 0.2800 N.3 1 UNK -0.2169 3 C1 5.4630 -2.7960 -0.3860 C.3 1 UNK -0.0075 4 C2 4.0580 -3.2930 -0.7880 C.3 1 UNK 0.0842 5 H 5.5010 -1.6970 -0.3890 H 1 UNK 0.0327 @BOND 1 1 2 1 2 2 4 1 3 3 4 1 4 3 5 1 @MOLECULE FDBF00905_H_26 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8080 -0.4190 0.2390 N.4 1 UNK 0.3844 2 C 1.6440 -1.6380 -0.6580 C.3 1 UNK -0.0963 3 C1 3.1250 -0.5200 0.9950 C.3 1 UNK -0.0963 4 C2 1.8070 0.8410 -0.6130 C.3 1 UNK -0.0737 5 C3 2.9540 0.7780 -1.5980 C.3 1 UNK -0.0244 6 C4 0.6560 -0.3610 1.2320 C.3 1 UNK -0.1005 7 H -0.3290 -0.2880 0.7460 H 1 UNK 0.0068 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 1 6 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF00905_H_27 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0075 2 N 2.9730 -0.2160 0.3700 N.3 1 UNK -0.2169 3 C1 2.8910 -0.1440 1.9000 C.3 1 UNK 0.1074 4 C2 1.7370 0.3280 -0.2500 C.3 1 UNK 0.0842 5 H -0.4340 -0.1920 -0.1780 H 1 UNK 0.0327 @BOND 1 1 4 1 2 1 5 1 3 2 4 1 4 2 3 1 @MOLECULE FDBF00905_H_28 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3650 0.0290 -0.1170 N.4 1 UNK 0.3855 2 C 2.0060 -1.0530 -1.1450 C.3 1 UNK -0.0960 3 C1 3.5070 0.8760 -0.6940 C.3 1 UNK -0.0960 4 C2 2.8780 -0.6680 1.1500 C.3 1 UNK -0.0960 5 C3 1.1850 0.8770 0.1900 C.3 1 UNK -0.0779 6 C4 0.0540 0.0070 0.7310 C.3 1 UNK -0.0488 7 H -0.2740 -0.6950 -0.0500 H 1 UNK 0.0291 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 1 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF00905_H_29 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4310 -4.5140 0.5610 N.3 1 UNK -0.2706 2 C 1.8460 -4.3190 0.2410 C.3 1 UNK 0.0897 3 C1 -0.0300 -5.8070 0.0500 C.3 1 UNK 0.0897 4 C2 0.0210 -2.0490 0.5690 C.3 1 UNK -0.0090 5 C3 -0.3740 -3.4290 0.0160 C.3 1 UNK 0.0676 6 H -0.5610 -1.1940 0.1930 H 1 UNK 0.0327 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 4 5 1 5 4 6 1 @MOLECULE FDBF00905_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8890 1.7580 -0.6090 C.3 1 UNK 0.0630 2 N -0.5740 2.0250 -0.0390 N.3 1 UNK -0.2226 3 C1 0.4790 1.4640 -0.8680 C.3 1 UNK 0.0884 4 C2 0.4580 2.0670 -2.2590 C.3 1 UNK 0.0203 5 H -2.0740 0.6800 -0.7190 H 1 UNK 0.0510 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF00905_H_30 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8740 2.0730 0.8820 C.3 1 UNK 0.0127 2 C1 -1.5960 2.1170 0.0170 C.3 1 UNK 0.0354 3 C2 -1.7320 4.4490 -0.6180 C.3 1 UNK 0.0894 4 N -1.7230 3.0640 -1.1050 N.3 1 UNK -0.2753 5 C3 -2.9180 2.8090 -1.9270 C.3 1 UNK 0.0894 6 H -1.3480 1.1130 -0.3590 H 1 UNK 0.0484 @BOND 1 1 2 1 2 2 4 1 3 2 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF00905_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8890 1.7580 -0.6090 C.3 1 UNK 0.1070 2 N -0.5740 2.0250 -0.0390 N.3 1 UNK -0.2222 3 C1 0.4790 1.4640 -0.8680 C.3 1 UNK 0.0510 4 C2 0.4580 2.0670 -2.2590 C.3 1 UNK 0.0142 5 H 1.4340 1.6960 -0.3730 H 1 UNK 0.0499 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 @MOLECULE FDBF00905_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0070 0.1410 0.7940 C.3 1 UNK -0.0090 2 C1 -2.9440 3.1140 -0.1220 C.3 1 UNK 0.0897 3 N -3.8290 1.9740 -0.3590 N.3 1 UNK -0.2706 4 C2 -4.8140 2.2980 -1.3910 C.3 1 UNK 0.0897 5 C3 -4.4980 1.5800 0.8800 C.3 1 UNK 0.0676 6 H -4.1830 -0.5700 0.6360 H 1 UNK 0.0327 @BOND 1 1 6 1 2 1 5 1 3 2 3 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF00905_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6550 -1.6370 -0.5040 C.3 1 UNK -0.0776 2 C1 -4.4370 -1.9710 -1.9630 C.3 1 UNK -0.0250 3 N -4.2760 -0.1700 -0.2600 N.4 1 UNK 0.3841 4 C2 -5.1710 0.7080 -1.1450 C.3 1 UNK -0.1008 5 C3 -2.8420 0.0620 -0.5660 C.3 1 UNK -0.1008 6 H -4.4940 0.0700 0.7910 H 1 UNK -0.0799 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 5 1 5 3 6 1 @MOLECULE FDBF00905_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6550 -1.6370 -0.5040 C.3 1 UNK 0.0719 2 C1 -4.4370 -1.9710 -1.9630 C.3 1 UNK 0.0187 3 N -4.2760 -0.1700 -0.2600 N.3 1 UNK -0.2755 4 C2 -5.1710 0.7080 -1.1450 C.3 1 UNK 0.0894 5 C3 -2.8420 0.0620 -0.5660 C.3 1 UNK 0.0460 6 H -2.2240 -0.5610 0.0960 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 5 1 5 5 6 1 @MOLECULE FDBF00905_H_7 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 1.9570 -0.6250 C.3 1 UNK 0.0686 2 N 7.4480 1.1650 -0.3000 N.3 1 UNK -0.2963 3 C1 5.1890 1.7340 0.4640 C.3 1 UNK 0.0185 4 C2 8.6400 1.8290 -0.8460 C.3 1 UNK 0.0859 5 H 7.3540 0.1500 -0.7140 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 @MOLECULE FDBF00905_H_8 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.9390 -14.8430 0.2640 C.3 1 UNK 0.0884 2 N 17.4770 -15.4580 1.5180 N.3 1 UNK -0.2226 3 C1 16.3760 -16.3910 1.2390 C.3 1 UNK 0.0630 4 C2 19.0610 -15.6980 -0.3530 C.3 1 UNK 0.0203 5 H 15.4750 -15.8200 0.9730 H 1 UNK 0.0510 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 4 3 5 1 @MOLECULE FDBF00905_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6780 1.3220 0.5010 C.3 1 UNK 0.0460 2 C1 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0894 3 C2 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0719 4 C3 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0187 5 N 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2755 6 H 3.7010 1.6540 0.7310 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 6 1 3 2 5 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF00906_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6660 0.3530 -0.3210 C.3 1 UNK 0.0213 2 C1 0.7060 -0.5660 0.9190 C.3 1 UNK 0.2057 3 O 0.7470 -1.9450 0.5210 O.3 1 UNK -0.4328 4 C2 -0.4270 -2.3760 0.0440 C.2 1 UNK 0.4411 5 N -0.3740 -3.6640 -0.3390 N.am 1 UNK -0.0475 6 O1 -1.4320 -1.6860 -0.0350 O.2 1 UNK -0.2228 7 H 0.2050 1.3260 -0.0990 H 1 UNK 0.0350 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 am 6 4 6 2 @MOLECULE FDBF00906_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.0450 -1.2210 0.3080 C.3 1 UNK 0.2103 2 C1 -7.6110 -2.3550 1.1350 C.3 1 UNK 0.0513 3 O -5.6500 -1.0810 0.6000 O.3 1 UNK -0.4337 4 C2 -4.9910 -0.0880 -0.0760 C.2 1 UNK 0.4176 5 O1 -5.5320 0.6530 -0.8870 O.2 1 UNK -0.2248 6 N -3.6540 -0.0770 0.3120 N.am 1 UNK -0.1970 7 H -2.8460 0.5860 -0.0300 H 1 UNK 0.1763 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 4 5 2 5 4 6 am 6 6 7 1 @MOLECULE FDBF00906_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8680 0.2660 -0.3320 O.3 1 UNK -0.4405 2 C -2.1410 0.4610 0.1240 C.2 1 UNK 0.4407 3 O1 -2.5930 0.0050 1.1690 O.2 1 UNK -0.2228 4 N -2.8540 1.2430 -0.7500 N.am 1 UNK -0.0476 5 C1 -0.2520 -0.9640 0.0420 C.3 1 UNK 0.1496 6 C2 -1.1020 -2.1290 -0.4490 C.3 1 UNK 0.0427 7 H 0.7820 -0.9740 -0.3320 H 1 UNK 0.0778 @BOND 1 1 5 1 2 1 2 1 3 2 4 am 4 2 3 2 5 5 6 1 6 5 7 1 @MOLECULE FDBF00908_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.0350 0.4330 -1.6160 N.ar 1 UNK -0.2292 2 C -4.8080 0.0290 -0.3390 C.ar 1 UNK 0.1315 3 C1 -5.1110 0.8170 0.7690 C.ar 1 UNK 0.0343 4 C2 -5.6710 2.0720 0.5570 C.ar 1 UNK 0.0045 5 C3 -5.9130 2.5090 -0.7400 C.ar 1 UNK 0.0208 6 C4 -5.5800 1.6590 -1.7830 C.ar 1 UNK 0.1003 7 N1 -4.2450 -1.2330 -0.1080 N.pl3 1 UNK -0.2955 8 C5 -3.9070 -2.1020 -1.2370 C.3 1 UNK 0.1132 9 C6 -3.9720 -1.7030 1.2300 C.3 1 UNK 0.0662 10 H -2.9640 -1.3900 1.5400 H 1 UNK 0.0538 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 9 10 1 @MOLECULE FDBF00908_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.pl3 1 UNK -0.3167 2 N1 0.2750 -2.1330 1.0850 N.ar 1 UNK -0.2294 3 C 0.5720 -1.1440 0.2020 C.ar 1 UNK 0.1285 4 C1 1.1590 -1.3870 -1.0370 C.ar 1 UNK 0.0341 5 C2 1.4540 -2.7010 -1.3840 C.ar 1 UNK 0.0045 6 C3 1.1590 -3.7310 -0.4980 C.ar 1 UNK 0.0208 7 C4 0.5750 -3.3970 0.7140 C.ar 1 UNK 0.1003 8 C5 1.0840 1.2790 0.0430 C.3 1 UNK 0.1096 9 H -0.5680 0.4130 1.1980 H 1 UNK 0.1482 @BOND 1 1 8 1 2 1 3 1 3 1 9 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00908_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.pl3 1 UNK -0.3167 2 N1 0.2750 -2.1330 1.0850 N.ar 1 UNK -0.2294 3 C 0.5720 -1.1440 0.2020 C.ar 1 UNK 0.1285 4 C1 1.1590 -1.3870 -1.0370 C.ar 1 UNK 0.0341 5 C2 1.4540 -2.7010 -1.3840 C.ar 1 UNK 0.0045 6 C3 1.1590 -3.7310 -0.4980 C.ar 1 UNK 0.0208 7 C4 0.5750 -3.3970 0.7140 C.ar 1 UNK 0.1003 8 C5 -0.8490 0.4880 1.4170 C.3 1 UNK 0.1096 9 H 0.8930 1.0190 0.1600 H 1 UNK 0.1482 @BOND 1 1 9 1 2 1 3 1 3 1 8 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00908_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8870 0.1000 0.6150 N.pl3 1 UNK -0.3167 2 N1 1.3370 -2.2090 0.9940 N.ar 1 UNK -0.2294 3 C 1.3670 -1.1280 0.1630 C.ar 1 UNK 0.1285 4 C1 1.8660 -1.2000 -1.1390 C.ar 1 UNK 0.0341 5 C2 2.3490 -2.4180 -1.6040 C.ar 1 UNK 0.0045 6 C3 2.3260 -3.5320 -0.7720 C.ar 1 UNK 0.0208 7 C4 1.8150 -3.3760 0.5070 C.ar 1 UNK 0.1003 8 C5 1.4490 1.3520 0.1200 C.3 1 UNK 0.1096 9 H 0.0810 0.1540 1.3620 H 1 UNK 0.1482 @BOND 1 1 8 1 2 1 3 1 3 1 9 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00908_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2920 1.3150 0.0740 C.3 1 UNK 0.0883 2 N 0.8040 -2.1700 1.0720 N.ar 1 UNK -0.2277 3 C1 0.9680 -1.1420 0.1980 C.ar 1 UNK 0.1472 4 C2 1.4850 -1.3130 -1.0830 C.ar 1 UNK 0.0358 5 C3 1.8480 -2.5930 -1.4860 C.ar 1 UNK 0.0045 6 C4 1.6900 -3.6620 -0.6110 C.ar 1 UNK 0.0208 7 C5 1.1690 -3.4000 0.6460 C.ar 1 UNK 0.1004 8 N1 0.6060 0.1550 0.5900 N.pl3 1 UNK -0.2249 9 H 2.3530 1.2750 0.3600 H 1 UNK 0.0558 @BOND 1 1 9 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00910_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6130 -1.8490 0.7830 O.3 1 UNK -0.3802 2 N -5.0350 0.4330 -1.6160 N.ar 1 UNK -0.2292 3 C -4.8080 0.0290 -0.3390 C.ar 1 UNK 0.1318 4 C1 -5.1110 0.8170 0.7690 C.ar 1 UNK 0.0343 5 C2 -5.6710 2.0720 0.5570 C.ar 1 UNK 0.0045 6 C3 -5.9130 2.5090 -0.7400 C.ar 1 UNK 0.0208 7 C4 -5.5800 1.6590 -1.7830 C.ar 1 UNK 0.1003 8 N1 -4.2450 -1.2330 -0.1080 N.pl3 1 UNK -0.2889 9 C5 -3.9070 -2.1020 -1.2370 C.3 1 UNK 0.1137 10 C6 -3.9720 -1.7030 1.2300 C.3 1 UNK 0.1239 11 C7 -2.5800 -1.2710 1.6590 C.3 1 UNK 0.1585 12 H -0.6810 -1.2860 0.6250 H 1 UNK 0.2105 @BOND 1 1 12 1 2 1 11 1 3 2 7 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 8 10 1 12 10 11 1 @MOLECULE FDBF00911_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0002 2 C1 5.6280 -0.3940 -0.3510 C.3 1 UNK 0.2055 3 C2 6.4850 -1.5020 0.2390 C.3 1 UNK 0.0512 4 C3 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0262 5 C4 1.9130 1.9880 1.4090 C.ar 1 UNK -0.0015 6 C5 3.1370 1.3480 1.6050 C.ar 1 UNK 0.0366 7 C6 3.9570 1.0610 0.5140 C.ar 1 UNK 0.1385 8 C7 3.5530 1.4140 -0.7740 C.ar 1 UNK 0.0366 9 C8 2.3290 2.0530 -0.9700 C.ar 1 UNK -0.0015 10 O 5.1600 0.4330 0.7070 O.3 1 UNK -0.4755 11 H -0.6220 2.3120 -0.2510 H 1 UNK 0.0361 @BOND 1 1 11 1 2 1 4 1 3 2 3 1 4 2 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar @MOLECULE FDBF00911_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0310 2 C1 5.6280 -0.3940 -0.3510 C.3 1 UNK 0.2009 3 C2 6.4850 -1.5020 0.2390 C.3 1 UNK 0.0211 4 C3 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0217 5 C4 1.9130 1.9880 1.4090 C.ar 1 UNK -0.0011 6 C5 3.1370 1.3480 1.6050 C.ar 1 UNK 0.0366 7 C6 3.9570 1.0610 0.5140 C.ar 1 UNK 0.1385 8 C7 3.5530 1.4140 -0.7740 C.ar 1 UNK 0.0366 9 C8 2.3290 2.0530 -0.9700 C.ar 1 UNK -0.0011 10 O 5.1600 0.4330 0.7070 O.3 1 UNK -0.4758 11 H 6.8540 -2.1710 -0.5530 H 1 UNK 0.0350 @BOND 1 1 4 1 2 2 3 1 3 2 10 1 4 3 11 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar @MOLECULE FDBF00911_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0002 2 C1 11.2850 -4.2510 0.1560 C.ar 1 UNK -0.0262 3 C2 11.9470 -4.4330 -1.0610 C.ar 1 UNK -0.0015 4 C3 13.2590 -4.9130 -1.0770 C.ar 1 UNK 0.0366 5 C4 13.9300 -5.1860 0.1200 C.ar 1 UNK 0.1385 6 C5 13.2770 -4.9730 1.3360 C.ar 1 UNK 0.0366 7 C6 11.9590 -4.5140 1.3540 C.ar 1 UNK -0.0015 8 O 15.2410 -5.6670 0.1190 O.3 1 UNK -0.4755 9 C7 15.8440 -5.7890 -1.1740 C.3 1 UNK 0.2055 10 C8 17.2550 -6.3870 -1.0260 C.3 1 UNK 0.0512 11 H 9.2600 -4.0950 -0.6790 H 1 UNK 0.0361 @BOND 1 1 11 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 10 1 @MOLECULE FDBF00913_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0730 0.8190 -0.7500 N.3 1 UNK -0.2407 2 C -0.0670 0.3980 -1.5320 C.3 1 UNK 0.1104 3 C1 -1.2740 0.1380 -0.6690 C.ar 1 UNK -0.0051 4 C2 -1.4820 -1.1320 -0.1500 C.ar 1 UNK -0.0029 5 C3 -2.6000 -1.3720 0.6490 C.ar 1 UNK -0.0003 6 C4 -3.4970 -0.3400 0.9220 C.ar 1 UNK -0.0000 7 C5 -3.2770 0.9330 0.3950 C.ar 1 UNK -0.0003 8 C6 -2.1600 1.1730 -0.4050 C.ar 1 UNK -0.0029 9 H 1.8570 0.1810 -0.3160 H 1 UNK 0.1417 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00913_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6250 -0.9360 -0.5140 C.ar 1 UNK -0.0476 2 C1 4.9990 -2.0990 -0.0860 C.ar 1 UNK -0.0109 3 C2 5.7310 -3.0570 0.6140 C.ar 1 UNK -0.0034 4 C3 7.0840 -2.8440 0.8810 C.ar 1 UNK -0.0003 5 C4 7.7040 -1.6720 0.4470 C.ar 1 UNK -0.0006 6 C5 6.9710 -0.7140 -0.2540 C.ar 1 UNK -0.0086 7 H 5.0630 -0.1700 -1.0670 H 1 UNK 0.0627 8 N 3.3390 -3.0470 -1.6280 N.3 1 UNK -0.1262 9 C6 3.5520 -2.3490 -0.3590 C.3 1 UNK 0.1350 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 8 9 1 @MOLECULE FDBF00913_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.1104 2 C1 -1.6860 -1.1900 -0.6240 C.ar 1 UNK -0.0051 3 C2 -0.9670 -2.1800 0.0320 C.ar 1 UNK -0.0029 4 C3 -1.6210 -3.3350 0.4600 C.ar 1 UNK -0.0003 5 C4 -2.9870 -3.4890 0.2270 C.ar 1 UNK -0.0000 6 C5 -3.7000 -2.4890 -0.4340 C.ar 1 UNK -0.0003 7 C6 -3.0460 -1.3330 -0.8620 C.ar 1 UNK -0.0029 8 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2407 9 H -0.4340 1.9840 -0.4060 H 1 UNK 0.1417 @BOND 1 1 2 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF00913_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.1104 2 C1 -1.6860 -1.1900 -0.6240 C.ar 1 UNK -0.0051 3 C2 -0.9670 -2.1800 0.0320 C.ar 1 UNK -0.0029 4 C3 -1.6210 -3.3350 0.4600 C.ar 1 UNK -0.0003 5 C4 -2.9870 -3.4890 0.2270 C.ar 1 UNK -0.0000 6 C5 -3.7000 -2.4890 -0.4340 C.ar 1 UNK -0.0003 7 C6 -3.0460 -1.3330 -0.8620 C.ar 1 UNK -0.0029 8 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2407 9 H -2.0290 1.3770 0.1900 H 1 UNK 0.1417 @BOND 1 1 2 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF00913_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1356 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0032 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0034 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0086 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0451 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0086 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0034 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1262 9 H 7.5770 5.1220 0.5730 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 9 1 9 6 7 ar @MOLECULE FDBF00913_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8700 0.6540 -0.2370 C.ar 1 UNK -0.0013 2 C1 2.2550 1.3060 -1.2940 C.ar 1 UNK -0.0026 3 C2 2.3340 2.6960 -1.3770 C.ar 1 UNK -0.0003 4 C3 3.0270 3.4150 -0.4030 C.ar 1 UNK -0.0000 5 C4 3.6410 2.7440 0.6540 C.ar 1 UNK -0.0003 6 C5 3.5620 1.3530 0.7380 C.ar 1 UNK -0.0026 7 C6 2.7840 -0.8520 -0.1470 C.3 1 UNK 0.1401 8 N 3.9490 -1.4480 0.5230 N.2 1 UNK -0.0994 9 N1 4.8890 -1.7680 -0.2220 N.2 1 UNK -0.1664 10 N2 5.7600 -2.0670 -0.8960 N.2 1 UNK 0.0678 11 H 1.9000 -1.1640 0.4280 H 1 UNK 0.0650 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 8 1 10 8 9 2 11 9 10 2 @MOLECULE FDBF00913_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 12.8120 -4.6470 3.4730 N.3 1 UNK -0.2407 2 C 11.3830 -3.9490 5.3590 C.ar 1 UNK -0.0051 3 C1 11.5170 -2.7640 6.0950 C.ar 1 UNK -0.0029 4 C2 10.4560 -1.8540 6.1430 C.ar 1 UNK -0.0003 5 C3 9.2730 -2.0750 5.3650 C.ar 1 UNK -0.0000 6 C4 9.0680 -3.4000 4.8840 C.ar 1 UNK -0.0003 7 C5 10.1300 -4.2970 4.8280 C.ar 1 UNK -0.0029 8 C6 12.5740 -4.7680 4.9760 C.3 1 UNK 0.1104 9 H 13.7190 -4.1150 3.1510 H 1 UNK 0.1417 @BOND 1 1 9 1 2 1 8 1 3 2 7 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00914_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6400 -0.0590 -0.9400 O.3 1 UNK -0.4656 2 C 2.4440 -0.1880 -0.2020 C.3 1 UNK 0.2909 3 O1 1.5180 1.3610 -1.8040 O.2 1 UNK -0.2695 4 C1 1.3520 0.6700 -0.8020 C.2 1 UNK 0.2825 5 N 0.1550 0.5800 -0.0910 N.am 1 UNK -0.2307 6 C2 4.8220 -0.2100 -0.2530 C.ar 1 UNK 0.1393 7 C3 4.8660 -1.0430 0.8560 C.ar 1 UNK 0.0369 8 C4 6.0640 -1.1950 1.5540 C.ar 1 UNK 0.0031 9 C5 7.2060 -0.5130 1.1350 C.ar 1 UNK 0.0002 10 C6 7.1500 0.3220 0.0190 C.ar 1 UNK 0.0031 11 C7 5.9520 0.4740 -0.6780 C.ar 1 UNK 0.0369 12 H -0.7540 1.1310 -0.3750 H 1 UNK 0.1729 @BOND 1 1 6 1 2 1 2 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 12 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00915_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5040 -2.1480 -0.7260 S.3 1 UNK -0.1049 2 C -2.6970 -3.3440 -0.2400 C.2 1 UNK 0.1956 3 O -2.7690 -3.8330 0.8800 O.2 1 UNK -0.2848 4 C1 -3.6330 -3.7120 -1.3560 C.3 1 UNK 0.0842 5 H -1.3510 -1.6450 0.2400 H 1 UNK 0.1099 @BOND 1 1 2 1 2 1 5 1 3 2 4 1 4 2 3 2 @MOLECULE FDBF00918_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0430 -0.4110 -0.6720 C.3 1 UNK 0.0995 2 C1 1.2690 0.2660 -0.3050 C.ar 1 UNK -0.0159 3 C2 1.4350 0.7490 0.9770 C.ar 1 UNK -0.0041 4 C3 2.6380 1.3710 1.3130 C.ar 1 UNK -0.0003 5 C4 3.6480 1.4960 0.3600 C.ar 1 UNK -0.0000 6 C5 3.4560 1.0000 -0.9290 C.ar 1 UNK -0.0003 7 C6 2.2540 0.3780 -1.2660 C.ar 1 UNK -0.0041 8 O 0.2040 -2.1330 0.9270 O.3 1 UNK -0.4444 9 C7 0.0030 -1.9120 -0.4070 C.2 1 UNK 0.3167 10 O1 -0.1040 -2.7830 -1.2610 O.2 1 UNK -0.2501 11 C8 0.2930 -3.5070 1.3200 C.3 1 UNK 0.2556 12 H -0.9070 0.0420 -0.1640 H 1 UNK 0.0474 @BOND 1 1 9 1 2 1 2 1 3 1 12 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 8 11 1 12 9 10 2 @MOLECULE FDBF00918_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5570 -0.0960 -0.2810 O.3 1 UNK -0.4529 2 C -0.4820 -0.4790 0.4720 C.2 1 UNK 0.3212 3 O1 -0.5390 -0.9250 1.6110 O.2 1 UNK -0.2497 4 C1 -2.8360 -0.2430 0.3450 C.3 1 UNK 0.1836 5 C2 0.8010 -0.2440 -0.3210 C.3 1 UNK 0.1359 6 C3 1.2970 1.1880 -0.1610 C.ar 1 UNK -0.0111 7 C4 1.9980 1.7690 -1.1970 C.ar 1 UNK -0.0037 8 C5 2.4530 3.0790 -1.0500 C.ar 1 UNK -0.0003 9 C6 2.1960 3.7790 0.1290 C.ar 1 UNK -0.0000 10 C7 1.4840 3.1670 1.1610 C.ar 1 UNK -0.0003 11 C8 1.0300 1.8570 1.0150 C.ar 1 UNK -0.0037 12 H -3.6140 0.0950 -0.3550 H 1 UNK 0.0812 @BOND 1 1 4 1 2 1 2 1 3 2 5 1 4 2 3 2 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00918_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5570 -0.0960 -0.2810 O.3 1 UNK -0.4444 2 C -0.4820 -0.4790 0.4720 C.2 1 UNK 0.3167 3 O1 -0.5390 -0.9250 1.6110 O.2 1 UNK -0.2501 4 C1 -2.8360 -0.2430 0.3450 C.3 1 UNK 0.2556 5 C2 0.8010 -0.2440 -0.3210 C.3 1 UNK 0.0995 6 C3 1.2970 1.1880 -0.1610 C.ar 1 UNK -0.0159 7 C4 1.9980 1.7690 -1.1970 C.ar 1 UNK -0.0041 8 C5 2.4530 3.0790 -1.0500 C.ar 1 UNK -0.0003 9 C6 2.1960 3.7790 0.1290 C.ar 1 UNK -0.0000 10 C7 1.4840 3.1670 1.1610 C.ar 1 UNK -0.0003 11 C8 1.0300 1.8570 1.0150 C.ar 1 UNK -0.0041 12 H 1.5680 -0.9890 -0.0640 H 1 UNK 0.0474 @BOND 1 1 4 1 2 1 2 1 3 2 5 1 4 2 3 2 5 5 6 1 6 5 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00922_H_10 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2751 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2230 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3026 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0946 5 C2 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1107 6 H 1.0680 -2.2000 -0.8350 H 1 UNK 0.1495 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 6 1 5 3 5 1 @MOLECULE FDBF00922_H_11 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2752 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2214 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.2763 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.1149 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.1149 6 C3 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0593 7 H -1.8080 0.3320 -0.1840 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 5 1 5 3 4 1 6 6 7 1 @MOLECULE FDBF00922_H_12 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1385 2 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2038 3 C1 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2371 4 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2737 5 C2 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0609 6 H 5.5840 -12.1110 -0.6340 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 3 5 1 5 5 6 1 @MOLECULE FDBF00922_H_13 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8430 -10.0360 0.5340 C.3 1 UNK 0.0964 2 C1 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0896 3 N 5.9930 -11.4590 1.3950 N.am 1 UNK -0.2100 4 C2 7.1770 -10.8470 1.6130 C.2 1 UNK 0.2416 5 O 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2733 6 H 5.5840 -12.1110 -0.6340 H 1 UNK 0.0558 @BOND 1 1 4 1 2 2 6 1 3 2 3 1 4 3 4 am 5 4 5 2 @MOLECULE FDBF00922_H_14 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8470 4.6350 0.8830 O.2 1 UNK -0.2751 2 C 2.5140 3.4530 0.7640 C.2 1 UNK 0.2230 3 N 2.5970 2.7120 -0.4610 N.am 1 UNK -0.3026 4 C1 3.1170 3.3980 -1.6800 C.3 1 UNK 0.1107 5 C2 1.9500 2.7530 1.9790 C.3 1 UNK 0.0946 6 H 2.3610 1.6400 -0.5290 H 1 UNK 0.1495 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 3 6 1 @MOLECULE FDBF00922_H_15 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4290 4.7020 0.3290 C.3 1 UNK 0.0896 2 C1 -2.6040 4.1860 -0.1290 C.2 1 UNK 0.2416 3 N -1.4830 3.7070 0.2540 N.am 1 UNK -0.2100 4 O -2.8180 5.4610 -0.4730 O.2 1 UNK -0.2733 5 C2 -3.7800 3.2360 -0.2010 C.3 1 UNK 0.0964 6 H -0.5030 5.4860 -0.4380 H 1 UNK 0.0558 @BOND 1 1 6 1 2 1 3 1 3 2 4 2 4 2 5 1 5 2 3 am @MOLECULE FDBF00922_H_16 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4290 4.7020 0.3290 C.3 1 UNK 0.1385 2 C1 -2.6040 4.1860 -0.1290 C.2 1 UNK 0.2371 3 N -1.4830 3.7070 0.2540 N.am 1 UNK -0.2038 4 O -2.8180 5.4610 -0.4730 O.2 1 UNK -0.2737 5 C2 -3.7800 3.2360 -0.2010 C.3 1 UNK 0.0609 6 H -4.7220 3.8020 -0.1370 H 1 UNK 0.0410 @BOND 1 1 3 1 2 2 4 2 3 2 5 1 4 2 3 am 5 5 6 1 @MOLECULE FDBF00922_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2038 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2371 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2737 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0609 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.1385 6 H 14.2170 -9.3990 1.1340 H 1 UNK 0.0410 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 6 1 @MOLECULE FDBF00922_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9540 -0.5760 0.2830 C.3 1 UNK 0.0896 2 O -2.6380 1.6000 1.2080 O.2 1 UNK -0.2733 3 C1 -2.4940 1.3600 0.0120 C.2 1 UNK 0.2416 4 N -1.7140 0.3460 -0.5230 N.am 1 UNK -0.2100 5 C2 -3.1600 2.1920 -1.0510 C.3 1 UNK 0.0964 6 H -0.0720 -0.9820 -0.2340 H 1 UNK 0.0558 @BOND 1 1 4 1 2 1 6 1 3 2 3 2 4 3 5 1 5 3 4 am @MOLECULE FDBF00922_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3560 0.2270 0.3320 C.3 1 UNK 0.0609 2 C1 -1.2830 0.7850 -0.5580 C.3 1 UNK 0.1385 3 O 1.2980 2.0310 -0.8890 O.2 1 UNK -0.2737 4 C2 1.1810 0.9710 -0.2810 C.2 1 UNK 0.2371 5 N -0.0140 0.2980 -0.0700 N.am 1 UNK -0.2038 6 H 3.3110 0.7490 0.1740 H 1 UNK 0.0410 @BOND 1 1 4 1 2 1 6 1 3 2 5 1 4 3 4 2 5 4 5 am @MOLECULE FDBF00922_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2416 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2733 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2100 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0964 5 C2 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0896 6 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0558 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 3 5 1 5 5 6 1 @MOLECULE FDBF00922_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2371 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0609 4 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0410 5 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2038 6 C2 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1385 @BOND 1 1 5 am 2 1 3 1 3 1 2 2 4 3 4 1 5 5 6 1 @MOLECULE FDBF00922_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2371 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0609 4 H 8.9230 -16.4760 0.5250 H 1 UNK 0.0410 5 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2038 6 C2 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1385 @BOND 1 1 5 am 2 1 3 1 3 1 2 2 4 3 4 1 5 5 6 1 @MOLECULE FDBF00922_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2416 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2733 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0964 4 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2100 5 C2 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0896 6 H 13.1710 -17.5580 -0.9500 H 1 UNK 0.0558 @BOND 1 1 4 am 2 1 3 1 3 1 2 2 4 4 5 1 5 5 6 1 @MOLECULE FDBF00922_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2733 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2416 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2100 4 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0964 5 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 6 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 5 1 5 5 6 1 @MOLECULE FDBF00922_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2760 -1.2960 0.8550 C.3 1 UNK 0.0593 2 O -0.3550 -1.9440 -1.4580 O.2 1 UNK -0.2752 3 C1 -0.1510 -2.3050 -0.2960 C.2 1 UNK 0.2214 4 N 0.1980 -3.6170 0.0470 N.am 1 UNK -0.2763 5 C2 0.3500 -4.6740 -0.9510 C.3 1 UNK 0.1149 6 C3 0.4370 -4.0290 1.4250 C.3 1 UNK 0.1149 7 H -0.5080 -0.2830 0.4950 H 1 UNK 0.0409 @BOND 1 1 3 1 2 1 7 1 3 2 3 2 4 3 4 am 5 4 5 1 6 4 6 1 @MOLECULE FDBF00925_H_10 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2793 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2038 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.2791 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.1146 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.1146 6 H -3.0590 0.1650 -0.6910 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF00925_H_11 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0901 2 N 5.9930 -11.4590 1.3950 N.am 1 UNK -0.2024 3 C1 7.1770 -10.8470 1.6130 C.2 1 UNK 0.3198 4 O 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2633 5 H 5.5840 -12.1110 -0.6340 H 1 UNK 0.0558 @BOND 1 1 5 1 2 1 2 1 3 2 3 am 4 3 4 2 @MOLECULE FDBF00925_H_12 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5030 1.4840 -0.2750 O.2 1 UNK -0.2652 2 C -1.7670 0.2860 -0.1340 C.2 1 UNK 0.2996 3 N -0.7460 -0.7170 0.0200 N.am 1 UNK -0.2954 4 C1 -1.1910 -2.1350 0.1830 C.3 1 UNK 0.1111 5 H 0.3210 -0.4500 0.0180 H 1 UNK 0.1499 @BOND 1 1 2 2 2 2 3 am 3 3 5 1 4 3 4 1 @MOLECULE FDBF00925_H_13 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.9610 4.8550 -0.0760 C.2 1 UNK 0.3198 2 O 16.8240 5.0480 0.8130 O.2 1 UNK -0.2633 3 N 14.7920 5.3720 -0.0800 N.am 1 UNK -0.2024 4 C1 14.5340 6.2380 1.0570 C.3 1 UNK 0.0901 5 H 15.2110 7.1010 1.1370 H 1 UNK 0.0558 @BOND 1 1 3 am 2 1 2 2 3 3 4 1 4 4 5 1 @MOLECULE FDBF00925_H_14 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4620 1.2490 0.3540 C.3 1 UNK 0.0679 2 C1 7.0800 0.6190 -1.4940 C.3 1 UNK 0.1150 3 N 6.6160 0.5080 -0.1220 N.am 1 UNK -0.2746 4 C2 7.2400 -0.3390 0.7250 C.2 1 UNK 0.3027 5 O 6.8610 -0.5040 1.8740 O.2 1 UNK -0.2649 6 H 4.5440 0.6940 0.1130 H 1 UNK 0.0539 @BOND 1 1 3 1 2 1 6 1 3 2 3 1 4 3 4 am 5 4 5 2 @MOLECULE FDBF00925_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2069 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2195 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2778 4 C1 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.1382 5 H 14.0930 -10.3890 0.3090 H 1 UNK 0.1269 @BOND 1 1 4 1 2 1 2 am 3 2 3 2 4 2 5 1 @MOLECULE FDBF00925_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2024 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.3198 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2633 4 C1 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.0901 5 H 17.6280 -11.0670 -0.9900 H 1 UNK 0.0558 @BOND 1 1 4 1 2 1 2 am 3 2 3 2 4 4 5 1 @MOLECULE FDBF00925_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.3198 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2633 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2024 4 C1 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0901 5 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0558 @BOND 1 1 3 am 2 1 2 2 3 3 4 1 4 4 5 1 @MOLECULE FDBF00925_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2195 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2778 3 H 9.1030 -17.4020 -0.3680 H 1 UNK 0.1269 4 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2069 5 C1 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1382 @BOND 1 1 4 am 2 1 3 1 3 1 2 2 4 4 5 1 @MOLECULE FDBF00925_H_5 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.3198 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2633 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2024 4 C1 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0901 5 H 13.1710 -17.5580 -0.9500 H 1 UNK 0.0558 @BOND 1 1 3 am 2 1 2 2 3 3 4 1 4 4 5 1 @MOLECULE FDBF00925_H_6 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2633 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.3198 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2024 4 C1 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0901 5 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 4 5 1 @MOLECULE FDBF00925_H_7 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8250 27.1850 0.0480 O.2 1 UNK -0.2778 2 C 3.5640 26.3810 -0.4970 C.2 1 UNK 0.2195 3 N 3.1150 25.5460 -1.4560 N.am 1 UNK -0.2069 4 C1 4.0340 24.6100 -2.0800 C.3 1 UNK 0.1382 5 H 4.6250 26.3270 -0.2100 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 @MOLECULE FDBF00925_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3550 -1.9440 -1.4580 O.2 1 UNK -0.2793 2 C -0.1510 -2.3050 -0.2960 C.2 1 UNK 0.2038 3 N 0.1980 -3.6170 0.0470 N.am 1 UNK -0.2791 4 C1 0.3500 -4.6740 -0.9510 C.3 1 UNK 0.1146 5 C2 0.4370 -4.0290 1.4250 C.3 1 UNK 0.1146 6 H -0.2410 -1.5820 0.5290 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF00925_H_9 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2652 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2996 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2954 4 C1 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1111 5 H 1.0680 -2.2000 -0.8350 H 1 UNK 0.1499 @BOND 1 1 2 2 2 2 3 am 3 3 5 1 4 3 4 1 @MOLECULE FDBF00926_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2760 -1.2960 0.8550 C.3 1 UNK 0.0197 2 N -1.8660 0.5310 0.2030 N.ar 1 UNK -0.2931 3 C1 -0.5870 0.0650 0.3720 C.ar 1 UNK 0.0576 4 C2 0.2310 1.1080 0.0050 C.ar 1 UNK 0.1132 5 N1 -0.5000 2.2010 -0.3850 N.ar 1 UNK -0.2253 6 C3 -1.7600 1.8390 -0.2600 C.ar 1 UNK 0.1475 7 C4 -2.9770 2.5360 -0.5100 C.ar 1 UNK 0.0371 8 C5 -4.1560 1.9210 -0.2960 C.ar 1 UNK 0.0003 9 C6 -4.2300 0.5440 0.1910 C.ar 1 UNK -0.0042 10 C7 -3.0790 -0.1130 0.4270 C.ar 1 UNK 0.0768 11 C8 -5.5860 -0.0510 0.3980 C.3 1 UNK 0.0326 12 H -0.1860 -2.0190 0.0300 H 1 UNK 0.0377 @BOND 1 1 12 1 2 1 3 1 3 2 6 ar 4 2 3 ar 5 2 10 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 11 1 13 9 10 ar @MOLECULE FDBF00926_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2760 -1.2960 0.8550 C.3 1 UNK 0.0514 2 N -1.8660 0.5310 0.2030 N.ar 1 UNK -0.2935 3 C1 -0.5870 0.0650 0.3720 C.ar 1 UNK 0.0528 4 C2 0.2310 1.1080 0.0050 C.ar 1 UNK 0.0503 5 N1 -0.5000 2.2010 -0.3850 N.ar 1 UNK -0.2352 6 C3 -1.7600 1.8390 -0.2600 C.ar 1 UNK 0.1468 7 C4 -2.9770 2.5360 -0.5100 C.ar 1 UNK 0.0371 8 C5 -4.1560 1.9210 -0.2960 C.ar 1 UNK 0.0003 9 C6 -4.2300 0.5440 0.1910 C.ar 1 UNK -0.0042 10 C7 -3.0790 -0.1130 0.4270 C.ar 1 UNK 0.0768 11 C8 -5.5860 -0.0510 0.3980 C.3 1 UNK 0.0326 12 H 1.3300 1.0850 0.0150 H 1 UNK 0.0848 @BOND 1 1 3 1 2 2 6 ar 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 4 5 ar 7 4 12 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 11 1 13 9 10 ar @MOLECULE FDBF00926_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2760 -1.2960 0.8550 C.3 1 UNK 0.1301 2 N -1.8660 0.5310 0.2030 N.ar 1 UNK -0.2930 3 C1 -0.5870 0.0650 0.3720 C.ar 1 UNK 0.0616 4 C2 0.2310 1.1080 0.0050 C.ar 1 UNK 0.0508 5 N1 -0.5000 2.2010 -0.3850 N.ar 1 UNK -0.2351 6 C3 -1.7600 1.8390 -0.2600 C.ar 1 UNK 0.1468 7 C4 -2.9770 2.5360 -0.5100 C.ar 1 UNK 0.0371 8 C5 -4.1560 1.9210 -0.2960 C.ar 1 UNK 0.0003 9 C6 -4.2300 0.5440 0.1910 C.ar 1 UNK -0.0042 10 C7 -3.0790 -0.1130 0.4270 C.ar 1 UNK 0.0768 11 C8 -5.5860 -0.0510 0.3980 C.3 1 UNK 0.0326 12 O -0.3550 -1.9440 -1.4580 O.2 1 UNK -0.2744 13 C9 -0.1510 -2.3050 -0.2960 C.2 1 UNK 0.2317 14 N2 0.1980 -3.6170 0.0470 N.am 1 UNK -0.2757 15 C10 0.3500 -4.6740 -0.9510 C.3 1 UNK 0.1149 16 C11 0.4370 -4.0290 1.4250 C.3 1 UNK 0.1149 17 H 1.3300 1.0850 0.0150 H 1 UNK 0.0848 @BOND 1 1 13 1 2 1 3 1 3 2 6 ar 4 2 3 ar 5 2 10 ar 6 3 4 ar 7 4 5 ar 8 4 17 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 11 1 14 9 10 ar 15 12 13 2 16 13 14 am 17 14 15 1 18 14 16 1 @MOLECULE FDBF00926_H_4 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8660 0.5310 0.2030 N.ar 1 UNK -0.2964 2 C -0.5870 0.0650 0.3720 C.ar 1 UNK 0.0394 3 C1 0.2310 1.1080 0.0050 C.ar 1 UNK 0.1094 4 N1 -0.5000 2.2010 -0.3850 N.ar 1 UNK -0.2256 5 C2 -1.7600 1.8390 -0.2600 C.ar 1 UNK 0.1473 6 C3 -2.9770 2.5360 -0.5100 C.ar 1 UNK 0.0371 7 C4 -4.1560 1.9210 -0.2960 C.ar 1 UNK 0.0003 8 C5 -4.2300 0.5440 0.1910 C.ar 1 UNK -0.0042 9 C6 -3.0790 -0.1130 0.4270 C.ar 1 UNK 0.0765 10 C7 -5.5860 -0.0510 0.3980 C.3 1 UNK 0.0326 11 H -0.3550 -0.9490 0.7310 H 1 UNK 0.0836 @BOND 1 1 5 ar 2 1 2 ar 3 1 9 ar 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 10 1 12 8 9 ar @MOLECULE FDBF00926_H_5 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8660 0.5310 0.2030 N.ar 1 UNK -0.2884 2 C -0.5870 0.0650 0.3720 C.ar 1 UNK 0.0920 3 C1 0.2310 1.1080 0.0050 C.ar 1 UNK 0.0559 4 N1 -0.5000 2.2010 -0.3850 N.ar 1 UNK -0.2348 5 C2 -1.7600 1.8390 -0.2600 C.ar 1 UNK 0.1471 6 C3 -2.9770 2.5360 -0.5100 C.ar 1 UNK 0.0371 7 C4 -4.1560 1.9210 -0.2960 C.ar 1 UNK 0.0003 8 C5 -4.2300 0.5440 0.1910 C.ar 1 UNK -0.0042 9 C6 -3.0790 -0.1130 0.4270 C.ar 1 UNK 0.0772 10 C7 -5.5860 -0.0510 0.3980 C.3 1 UNK 0.0326 11 H 1.3300 1.0850 0.0150 H 1 UNK 0.0852 @BOND 1 1 5 ar 2 1 2 ar 3 1 9 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 10 1 12 8 9 ar @MOLECULE FDBF00927_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1050 -0.3710 -0.0300 C.3 1 UNK 0.0040 2 O 0.3650 0.0750 0.0080 O.3 1 UNK -0.4487 3 C1 -0.7670 -0.6900 0.0150 C.2 1 UNK 0.3126 4 O1 -0.8060 -1.9130 0.0150 O.2 1 UNK -0.2505 5 C2 1.5990 -0.6510 0.0010 C.3 1 UNK 0.2084 6 C3 -1.9740 0.2230 0.0310 C.3 1 UNK 0.0837 7 C4 2.7540 0.3420 -0.0060 C.3 1 UNK 0.0474 8 H -2.9250 -0.3290 0.0260 H 1 UNK 0.0430 @BOND 1 1 7 1 2 2 5 1 3 2 3 1 4 3 4 2 5 3 6 1 6 5 7 1 7 6 8 1 @MOLECULE FDBF00927_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1620 -0.0710 1.0620 C.3 1 UNK 0.0216 2 O 3.6200 1.5080 -0.0620 O.3 1 UNK -0.4488 3 C1 4.6270 1.8190 -0.9330 C.2 1 UNK 0.3175 4 O1 5.2680 1.0230 -1.6070 O.2 1 UNK -0.2501 5 C2 4.8450 3.3010 -0.9520 C.3 1 UNK 0.1212 6 C3 3.3070 0.1250 0.0530 C.3 1 UNK 0.2041 7 C4 1.9270 -1.5700 1.2980 C.3 1 UNK -0.0007 8 H 1.2610 0.4550 0.7130 H 1 UNK 0.0352 @BOND 1 1 6 1 2 1 8 1 3 1 7 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 5 1 @MOLECULE FDBF00927_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1620 -0.0710 1.0620 C.3 1 UNK 0.0396 2 O 3.6200 1.5080 -0.0620 O.3 1 UNK -0.4485 3 C1 4.6270 1.8190 -0.9330 C.2 1 UNK 0.3176 4 O1 5.2680 1.0230 -1.6070 O.2 1 UNK -0.2501 5 C2 4.8450 3.3010 -0.9520 C.3 1 UNK 0.1212 6 C3 3.3070 0.1250 0.0530 C.3 1 UNK 0.2080 7 C4 1.9270 -1.5700 1.2980 C.3 1 UNK -0.0227 8 C5 0.8940 0.6690 0.5710 C.3 1 UNK 0.0035 9 H 1.6180 -2.0680 0.3670 H 1 UNK 0.0314 @BOND 1 1 6 1 2 1 8 1 3 1 7 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 5 1 8 7 9 1 @MOLECULE FDBF00927_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1620 -0.0710 1.0620 C.3 1 UNK 0.0396 2 O 3.6200 1.5080 -0.0620 O.3 1 UNK -0.4485 3 C1 4.6270 1.8190 -0.9330 C.2 1 UNK 0.3176 4 O1 5.2680 1.0230 -1.6070 O.2 1 UNK -0.2501 5 C2 4.8450 3.3010 -0.9520 C.3 1 UNK 0.1212 6 C3 3.3070 0.1250 0.0530 C.3 1 UNK 0.2080 7 C4 1.9270 -1.5700 1.2980 C.3 1 UNK 0.0035 8 C5 0.8940 0.6690 0.5710 C.3 1 UNK -0.0227 9 H 0.0330 0.6300 1.2540 H 1 UNK 0.0314 @BOND 1 1 6 1 2 1 8 1 3 1 7 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 5 1 8 8 9 1 @MOLECULE FDBF00927_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1620 -0.0710 1.0620 C.3 1 UNK 0.0396 2 O 1.5280 -2.2130 0.0950 O.3 1 UNK -0.4485 3 C1 1.2900 -3.5570 0.1880 C.2 1 UNK 0.3176 4 O1 1.3900 -4.2370 1.2010 O.2 1 UNK -0.2501 5 C2 0.8800 -4.0970 -1.1480 C.3 1 UNK 0.1212 6 C3 3.3070 0.1250 0.0530 C.3 1 UNK -0.0227 7 C4 1.9270 -1.5700 1.2980 C.3 1 UNK 0.2080 8 C5 0.8940 0.6690 0.5710 C.3 1 UNK 0.0035 9 H 3.5490 1.1950 -0.0360 H 1 UNK 0.0314 @BOND 1 1 6 1 2 1 8 1 3 1 7 1 4 2 3 1 5 2 7 1 6 3 5 1 7 3 4 2 8 6 9 1 @MOLECULE FDBF00927_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1620 -0.0710 1.0620 C.3 1 UNK 0.0396 2 O 1.5280 -2.2130 0.0950 O.3 1 UNK -0.4485 3 C1 1.2900 -3.5570 0.1880 C.2 1 UNK 0.3176 4 O1 1.3900 -4.2370 1.2010 O.2 1 UNK -0.2501 5 C2 0.8800 -4.0970 -1.1480 C.3 1 UNK 0.1212 6 C3 3.3070 0.1250 0.0530 C.3 1 UNK 0.0035 7 C4 1.9270 -1.5700 1.2980 C.3 1 UNK 0.2080 8 C5 0.8940 0.6690 0.5710 C.3 1 UNK -0.0227 9 H 0.0330 0.6300 1.2540 H 1 UNK 0.0314 @BOND 1 1 6 1 2 1 8 1 3 1 7 1 4 2 3 1 5 2 7 1 6 3 5 1 7 3 4 2 8 8 9 1 @MOLECULE FDBF00927_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1560 -1.3730 -0.4960 C.3 1 UNK 0.1478 2 O 1.2620 -1.5460 -0.6020 O.3 1 UNK -0.4565 3 C1 1.6670 -2.6900 -1.2230 C.2 1 UNK 0.3172 4 O1 1.0650 -3.2930 -2.1010 O.2 1 UNK -0.2501 5 C2 2.9890 -3.1210 -0.6650 C.3 1 UNK 0.1212 6 C3 -0.7580 -2.6280 0.1740 C.3 1 UNK 0.0393 7 C4 -2.2840 -2.5990 0.1760 C.3 1 UNK 0.0035 8 H -0.3930 -0.4060 -0.0280 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 8 1 3 1 6 1 4 2 3 1 5 3 4 2 6 3 5 1 7 6 7 1 @MOLECULE FDBF00927_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1560 -1.3730 -0.4960 C.3 1 UNK 0.1478 2 C1 -0.5010 0.0340 0.1860 C.3 1 UNK 0.0393 3 C2 0.1710 -0.0060 1.6230 C.3 1 UNK 0.0035 4 O 1.2620 -1.5460 -0.6020 O.3 1 UNK -0.4565 5 C3 1.6670 -2.6900 -1.2230 C.2 1 UNK 0.3172 6 O1 1.0650 -3.2930 -2.1010 O.2 1 UNK -0.2501 7 C4 2.9890 -3.1210 -0.6650 C.3 1 UNK 0.1212 8 H -0.5840 -2.2670 -0.0190 H 1 UNK 0.0778 @BOND 1 1 4 1 2 1 8 1 3 1 2 1 4 2 3 1 5 4 5 1 6 5 6 2 7 5 7 1 @MOLECULE FDBF00927_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2500 -1.8430 0.2440 O.3 1 UNK -0.4485 2 C -1.6520 -3.1070 -0.0710 C.2 1 UNK 0.3176 3 O1 -1.0920 -3.8770 -0.8400 O.2 1 UNK -0.2501 4 C1 -2.9100 -3.4330 0.6740 C.3 1 UNK 0.1212 5 C2 0.7050 0.9550 -1.4900 C.3 1 UNK -0.0226 6 C3 -0.0640 0.2900 -0.2710 C.3 1 UNK 0.0429 7 C4 -0.5390 -1.1490 -0.7870 C.3 1 UNK 0.2081 8 H 1.6450 0.4980 -1.8330 H 1 UNK 0.0314 @BOND 1 1 7 1 2 1 2 1 3 2 3 2 4 2 4 1 5 5 8 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF00927_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1050 -0.3710 -0.0300 C.3 1 UNK -0.0226 2 O 0.3650 0.0750 0.0080 O.3 1 UNK -0.4485 3 C1 -0.7670 -0.6900 0.0150 C.2 1 UNK 0.3176 4 O1 -0.8060 -1.9130 0.0150 O.2 1 UNK -0.2501 5 C2 1.5990 -0.6510 0.0010 C.3 1 UNK 0.2081 6 C3 -1.9740 0.2230 0.0310 C.3 1 UNK 0.1212 7 C4 2.7540 0.3420 -0.0060 C.3 1 UNK 0.0429 8 H 4.9630 0.3170 -0.0120 H 1 UNK 0.0314 @BOND 1 1 8 1 2 1 7 1 3 2 5 1 4 2 3 1 5 3 4 2 6 3 6 1 7 5 7 1 @MOLECULE FDBF00928_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0210 2.2610 -0.2200 N.ar 1 UNK -0.2439 2 C 2.0280 0.9650 0.1240 C.ar 1 UNK 0.0807 3 C1 3.1370 0.1610 0.2130 C.ar 1 UNK 0.0191 4 C2 4.3640 0.7440 -0.0800 C.ar 1 UNK 0.0031 5 C3 4.4220 2.0850 -0.4430 C.ar 1 UNK 0.0207 6 C4 3.2330 2.7930 -0.4980 C.ar 1 UNK 0.0988 7 C5 -0.2840 1.1690 0.9320 C.2 1 UNK -0.0513 8 C6 0.6980 0.3910 0.4250 C.2 1 UNK 0.0102 9 H -1.3110 0.8770 1.1970 H 1 UNK 0.0624 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 7 9 1 @MOLECULE FDBF00928_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0210 2.2610 -0.2200 N.ar 1 UNK -0.2444 2 C 2.0280 0.9650 0.1240 C.ar 1 UNK 0.0736 3 C1 3.1370 0.1610 0.2130 C.ar 1 UNK 0.0185 4 C2 4.3640 0.7440 -0.0800 C.ar 1 UNK 0.0031 5 C3 4.4220 2.0850 -0.4430 C.ar 1 UNK 0.0207 6 C4 3.2330 2.7930 -0.4980 C.ar 1 UNK 0.0988 7 C5 -0.2840 1.1690 0.9320 C.2 1 UNK -0.0074 8 C6 0.6980 0.3910 0.4250 C.2 1 UNK -0.0274 9 H 0.4660 -0.6690 0.2460 H 1 UNK 0.0645 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 1 @MOLECULE FDBF00928_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7860 -0.1300 -0.3250 C.2 1 UNK -0.0513 2 C1 0.2220 -1.0270 -0.4070 C.2 1 UNK 0.0083 3 N 2.4160 -0.5430 0.5100 N.ar 1 UNK -0.3254 4 C2 3.7240 -0.2360 0.4270 C.ar 1 UNK 0.0562 5 C3 4.3060 -0.0600 -0.8480 C.ar 1 UNK -0.0020 6 C4 5.6700 0.2610 -0.9310 C.3 1 UNK 0.0538 7 C5 6.4350 0.4020 0.2290 C.2 1 UNK -0.0213 8 C6 5.8490 0.2260 1.4830 C.2 1 UNK -0.0028 9 C7 4.4960 -0.0930 1.5840 C.2 1 UNK 0.0166 10 C8 3.4960 -0.2130 -1.9810 C.ar 1 UNK -0.0010 11 C9 2.1500 -0.5310 -1.8400 C.ar 1 UNK 0.0169 12 C10 1.6310 -0.6920 -0.5660 C.ar 1 UNK 0.0593 13 C11 1.7940 -0.7290 1.8350 C.3 1 UNK 0.1304 14 H -1.8520 -0.3820 -0.2200 H 1 UNK 0.0624 @BOND 1 1 2 2 2 1 14 1 3 2 12 1 4 3 12 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 4 9 2 9 5 10 ar 10 5 6 1 11 6 7 1 12 7 8 2 13 8 9 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF00928_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7860 -0.1300 -0.3250 C.2 1 UNK 0.0015 2 C1 0.2220 -1.0270 -0.4070 C.2 1 UNK 0.0172 3 N 2.4160 -0.5430 0.5100 N.ar 1 UNK -0.3254 4 C2 3.7240 -0.2360 0.4270 C.ar 1 UNK 0.0561 5 C3 4.3060 -0.0600 -0.8480 C.ar 1 UNK -0.0026 6 C4 5.6700 0.2610 -0.9310 C.3 1 UNK 0.0457 7 C5 6.4350 0.4020 0.2290 C.2 1 UNK -0.0628 8 C6 5.8490 0.2260 1.4830 C.2 1 UNK -0.0107 9 C7 4.4960 -0.0930 1.5840 C.2 1 UNK 0.0159 10 C8 3.4960 -0.2130 -1.9810 C.ar 1 UNK -0.0011 11 C9 2.1500 -0.5310 -1.8400 C.ar 1 UNK 0.0169 12 C10 1.6310 -0.6920 -0.5660 C.ar 1 UNK 0.0599 13 C11 1.7940 -0.7290 1.8350 C.3 1 UNK 0.1304 14 H 7.5030 0.6530 0.1540 H 1 UNK 0.0588 @BOND 1 1 2 2 2 2 12 1 3 3 12 ar 4 3 4 ar 5 3 13 1 6 4 5 ar 7 4 9 2 8 5 10 ar 9 5 6 1 10 6 7 1 11 7 14 1 12 7 8 2 13 8 9 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF00928_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7860 -0.1300 -0.3250 C.2 1 UNK -0.0513 2 C1 0.2220 -1.0270 -0.4070 C.2 1 UNK 0.0083 3 N 7.8050 0.7240 0.1330 N.pl3 1 UNK -0.3071 4 C2 8.7390 0.2670 1.1420 C.3 1 UNK 0.1120 5 C3 8.2990 1.5040 -0.9840 C.3 1 UNK 0.1120 6 N1 2.4160 -0.5430 0.5100 N.ar 1 UNK -0.3254 7 C4 3.7240 -0.2360 0.4270 C.ar 1 UNK 0.0563 8 C5 4.3060 -0.0600 -0.8480 C.ar 1 UNK -0.0007 9 C6 5.6700 0.2610 -0.9310 C.3 1 UNK 0.0688 10 C7 6.4350 0.4020 0.2290 C.2 1 UNK 0.0295 11 C8 5.8490 0.2260 1.4830 C.2 1 UNK 0.0119 12 C9 4.4960 -0.0930 1.5840 C.2 1 UNK 0.0178 13 C10 3.4960 -0.2130 -1.9810 C.ar 1 UNK -0.0010 14 C11 2.1500 -0.5310 -1.8400 C.ar 1 UNK 0.0169 15 C12 1.6310 -0.6920 -0.5660 C.ar 1 UNK 0.0593 16 C13 1.7940 -0.7290 1.8350 C.3 1 UNK 0.1304 17 H -1.8520 -0.3820 -0.2200 H 1 UNK 0.0624 @BOND 1 1 2 2 2 1 17 1 3 2 15 1 4 3 5 1 5 3 10 1 6 3 4 1 7 6 15 ar 8 6 7 ar 9 6 16 1 10 7 8 ar 11 7 12 2 12 8 13 ar 13 8 9 1 14 9 10 1 15 10 11 2 16 11 12 1 17 13 14 ar 18 14 15 ar @MOLECULE FDBF00928_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3900 -0.9210 -0.3830 C.2 1 UNK 0.0016 2 C1 -1.2520 -0.4670 -1.3050 C.2 1 UNK 0.0191 3 N -3.0240 -0.1240 0.2460 N.ar 1 UNK -0.2445 4 C2 -2.6310 -0.0250 -1.0350 C.ar 1 UNK 0.0813 5 C3 -3.4040 0.4430 -2.0730 C.ar 1 UNK 0.0185 6 C4 -4.6990 0.8480 -1.7700 C.ar 1 UNK -0.0053 7 C5 -5.1580 0.7670 -0.4600 C.ar 1 UNK -0.0258 8 C6 -4.2890 0.2790 0.5030 C.ar 1 UNK 0.0905 9 H -6.1780 1.0810 -0.1960 H 1 UNK 0.0646 @BOND 1 1 2 2 2 2 4 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 9 1 9 7 8 ar @MOLECULE FDBF00928_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.1690 -4.0770 -1.0630 C.ar 1 UNK 0.0024 2 C1 8.9150 -3.6370 -2.1510 C.ar 1 UNK 0.0106 3 C2 8.7740 -2.3210 -2.5680 C.ar 1 UNK 0.0366 4 N 7.9450 -1.4480 -1.9430 N.ar 1 UNK -0.2537 5 C3 7.2170 -1.8850 -0.8910 C.ar 1 UNK 0.0806 6 C4 7.2970 -3.1950 -0.4300 C.ar 1 UNK 0.0191 7 C5 6.6490 0.4290 -0.3850 C.2 1 UNK 0.0016 8 C6 6.2940 -0.8750 -0.2910 C.2 1 UNK 0.0191 9 H 9.3240 -1.9570 -3.4490 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 9 7 8 2 @MOLECULE FDBF00929_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6670 1.5650 0.5690 N.3 1 UNK -0.2690 2 C -4.0430 1.1980 0.9020 C.3 1 UNK 0.0724 3 C1 -4.8480 1.8470 -0.2150 C.3 1 UNK 0.0188 4 C2 -3.8790 1.9680 -1.3870 C.3 1 UNK 0.0188 5 C3 -2.5670 1.3870 -0.8800 C.3 1 UNK 0.0724 6 C4 -0.2840 1.1690 0.9320 C.2 1 UNK -0.0177 7 C5 0.6980 0.3910 0.4250 C.2 1 UNK -0.0560 8 C6 -1.6890 0.7690 1.2950 C.3 1 UNK 0.0982 9 H 0.4660 -0.6690 0.2460 H 1 UNK 0.0621 @BOND 1 1 5 1 2 1 2 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 7 2 8 6 8 1 9 7 9 1 @MOLECULE FDBF00929_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6430 0.9430 2.1690 C.2 1 UNK -0.0491 2 C1 -6.1000 0.0880 3.0900 C.2 1 UNK -0.0071 3 C2 -4.4930 0.6520 1.2610 C.3 1 UNK -0.0503 4 N -4.8830 0.6660 -0.2090 N.4 1 UNK 0.3896 5 C3 -5.9660 -0.3970 -0.4860 C.3 1 UNK -0.0770 6 C4 -7.0140 0.3280 -1.3080 C.3 1 UNK -0.0249 7 C5 -6.9980 1.7240 -0.7270 C.3 1 UNK -0.0249 8 C6 -5.5180 2.0200 -0.5880 C.3 1 UNK -0.0770 9 H -3.9900 0.4780 -0.8230 H 1 UNK -0.0792 @BOND 1 1 3 1 2 1 2 2 3 3 4 1 4 4 9 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF00929_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1650 0.1010 0.2650 N.3 1 UNK -0.2739 2 C -2.7230 0.2570 0.0310 C.3 1 UNK 0.0356 3 C1 -2.5630 1.7740 -0.0920 C.3 1 UNK 0.0131 4 C2 -3.9280 2.2880 -0.5360 C.3 1 UNK 0.0184 5 C3 -4.8000 1.0490 -0.6540 C.3 1 UNK 0.0721 6 C4 -6.1220 -1.3640 0.2460 C.2 1 UNK -0.0088 7 C5 -6.9840 -1.7410 -0.7060 C.2 1 UNK -0.0035 8 C6 -4.6420 -1.2580 0.0430 C.3 1 UNK 0.0986 9 H -2.1020 -0.1540 0.8410 H 1 UNK 0.0485 @BOND 1 1 5 1 2 1 2 1 3 1 8 1 4 2 3 1 5 2 9 1 6 3 4 1 7 4 5 1 8 6 7 2 9 6 8 1 @MOLECULE FDBF00929_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2530 3.2030 -2.4060 C.3 1 UNK 0.0188 2 C1 4.4070 4.4550 -1.5670 C.3 1 UNK 0.0188 3 C2 5.2750 4.0240 -0.3970 C.3 1 UNK 0.0724 4 N 6.0380 2.8080 -0.8820 N.3 1 UNK -0.2690 5 C3 5.6250 2.5690 -2.3230 C.3 1 UNK 0.0724 6 C4 5.8620 1.6210 0.0370 C.3 1 UNK 0.0982 7 C5 6.6490 0.4290 -0.3850 C.2 1 UNK -0.0177 8 C6 6.2940 -0.8750 -0.2910 C.2 1 UNK -0.0560 9 H 5.3460 -1.1390 0.2010 H 1 UNK 0.0621 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 7 8 2 9 8 9 1 @MOLECULE FDBF00930_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0210 2.2610 -0.2200 N.ar 1 UNK -0.2445 2 C 2.0280 0.9650 0.1240 C.ar 1 UNK 0.0733 3 C1 3.1370 0.1610 0.2130 C.ar 1 UNK 0.0185 4 C2 4.3640 0.7440 -0.0800 C.ar 1 UNK 0.0031 5 C3 4.4220 2.0850 -0.4430 C.ar 1 UNK 0.0207 6 C4 3.2330 2.7930 -0.4980 C.ar 1 UNK 0.0988 7 C5 -0.2840 1.1690 0.9320 C.2 1 UNK -0.0326 8 C6 0.6980 0.3910 0.4250 C.2 1 UNK -0.0316 9 C7 -1.6890 0.7690 1.2950 C.3 1 UNK 0.0301 10 H 0.4660 -0.6690 0.2460 H 1 UNK 0.0642 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 7 9 1 10 8 10 1 @MOLECULE FDBF00930_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0210 2.2610 -0.2200 N.ar 1 UNK -0.2438 2 C 2.0280 0.9650 0.1240 C.ar 1 UNK 0.0810 3 C1 3.1370 0.1610 0.2130 C.ar 1 UNK 0.0191 4 C2 4.3640 0.7440 -0.0800 C.ar 1 UNK 0.0031 5 C3 4.4220 2.0850 -0.4430 C.ar 1 UNK 0.0207 6 C4 3.2330 2.7930 -0.4980 C.ar 1 UNK 0.0988 7 C5 -0.2840 1.1690 0.9320 C.2 1 UNK -0.0292 8 C6 0.6980 0.3910 0.4250 C.2 1 UNK 0.0142 9 C7 -1.6890 0.7690 1.2950 C.3 1 UNK -0.0001 10 H -2.4280 1.3710 0.7460 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 7 9 1 10 9 10 1 @MOLECULE FDBF00930_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.1690 -4.0770 -1.0630 C.ar 1 UNK 0.0024 2 C1 8.9150 -3.6370 -2.1510 C.ar 1 UNK 0.0106 3 C2 8.7740 -2.3210 -2.5680 C.ar 1 UNK 0.0366 4 N 7.9450 -1.4480 -1.9430 N.ar 1 UNK -0.2537 5 C3 7.2170 -1.8850 -0.8910 C.ar 1 UNK 0.0803 6 C4 7.2970 -3.1950 -0.4300 C.ar 1 UNK 0.0191 7 C5 5.8620 1.6210 0.0370 C.3 1 UNK 0.0307 8 C6 6.6490 0.4290 -0.3850 C.2 1 UNK -0.0242 9 C7 6.2940 -0.8750 -0.2910 C.2 1 UNK 0.0145 10 H 9.3240 -1.9570 -3.4490 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 9 1 9 7 8 1 10 8 9 2 @MOLECULE FDBF00931_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0210 2.2610 -0.2200 N.ar 1 UNK -0.2445 2 C 2.0280 0.9650 0.1240 C.ar 1 UNK 0.0733 3 C1 3.1370 0.1610 0.2130 C.ar 1 UNK 0.0185 4 C2 4.3640 0.7440 -0.0800 C.ar 1 UNK 0.0031 5 C3 4.4220 2.0850 -0.4430 C.ar 1 UNK 0.0207 6 C4 3.2330 2.7930 -0.4980 C.ar 1 UNK 0.0988 7 N1 -2.6670 1.5650 0.5690 N.3 1 UNK -0.2690 8 C5 -4.0430 1.1980 0.9020 C.3 1 UNK 0.0724 9 C6 -4.8480 1.8470 -0.2150 C.3 1 UNK 0.0188 10 C7 -3.8790 1.9680 -1.3870 C.3 1 UNK 0.0188 11 C8 -2.5670 1.3870 -0.8800 C.3 1 UNK 0.0724 12 C9 -0.2840 1.1690 0.9320 C.2 1 UNK -0.0156 13 C10 0.6980 0.3910 0.4250 C.2 1 UNK -0.0303 14 C11 -1.6890 0.7690 1.2950 C.3 1 UNK 0.0983 15 H 0.4660 -0.6690 0.2460 H 1 UNK 0.0642 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 8 1 10 7 14 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 15 1 @MOLECULE FDBF00931_H_2 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7860 -0.1300 -0.3250 C.2 1 UNK 0.0026 2 C1 0.2220 -1.0270 -0.4070 C.2 1 UNK 0.0172 3 N 2.4160 -0.5430 0.5100 N.ar 1 UNK -0.3254 4 C2 3.7240 -0.2360 0.4270 C.ar 1 UNK 0.0562 5 C3 4.3060 -0.0600 -0.8480 C.ar 1 UNK -0.0020 6 C4 5.6700 0.2610 -0.9310 C.3 1 UNK 0.0538 7 C5 6.4350 0.4020 0.2290 C.2 1 UNK -0.0213 8 C6 5.8490 0.2260 1.4830 C.2 1 UNK -0.0028 9 C7 4.4960 -0.0930 1.5840 C.2 1 UNK 0.0166 10 C8 3.4960 -0.2130 -1.9810 C.ar 1 UNK -0.0010 11 C9 2.1500 -0.5310 -1.8400 C.ar 1 UNK 0.0169 12 C10 1.6310 -0.6920 -0.5660 C.ar 1 UNK 0.0599 13 C11 1.7940 -0.7290 1.8350 C.3 1 UNK 0.1304 14 N1 -4.3580 -0.2550 -0.0070 N.ar 1 UNK -0.3597 15 C12 -3.1910 0.4510 -0.1440 C.ar 1 UNK 0.0337 16 C13 -2.2140 -0.4680 -0.1840 C.ar 1 UNK 0.0126 17 C14 -2.7170 -1.7490 -0.0770 C.ar 1 UNK 0.0136 18 C15 -4.0810 -1.5970 0.0340 C.ar 1 UNK 0.0338 19 C16 -5.1320 -2.6280 0.1760 C.3 1 UNK 0.0498 20 C17 -3.1670 1.9310 -0.2190 C.3 1 UNK 0.0498 21 H -5.3630 0.1870 0.0590 H 1 UNK 0.1653 @BOND 1 1 2 2 2 1 16 1 3 2 12 1 4 3 12 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 4 9 2 9 5 10 ar 10 5 6 1 11 6 7 1 12 7 8 2 13 8 9 1 14 10 11 ar 15 11 12 ar 16 14 15 ar 17 14 18 ar 18 14 21 1 19 15 20 1 20 15 16 ar 21 16 17 ar 22 17 18 ar 23 18 19 1 @MOLECULE FDBF00931_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.1690 -4.0770 -1.0630 C.ar 1 UNK 0.0024 2 C1 8.9150 -3.6370 -2.1510 C.ar 1 UNK 0.0106 3 C2 8.7740 -2.3210 -2.5680 C.ar 1 UNK 0.0366 4 N 7.9450 -1.4480 -1.9430 N.ar 1 UNK -0.2537 5 C3 7.2170 -1.8850 -0.8910 C.ar 1 UNK 0.0803 6 C4 7.2970 -3.1950 -0.4300 C.ar 1 UNK 0.0191 7 C5 4.2530 3.2030 -2.4060 C.3 1 UNK 0.0188 8 C6 4.4070 4.4550 -1.5670 C.3 1 UNK 0.0188 9 C7 5.2750 4.0240 -0.3970 C.3 1 UNK 0.0724 10 N1 6.0380 2.8080 -0.8820 N.3 1 UNK -0.2690 11 C8 5.6250 2.5690 -2.3230 C.3 1 UNK 0.0724 12 C9 5.8620 1.6210 0.0370 C.3 1 UNK 0.0989 13 C10 6.6490 0.4290 -0.3850 C.2 1 UNK -0.0072 14 C11 6.2940 -0.8750 -0.2910 C.2 1 UNK 0.0159 15 H 9.3240 -1.9570 -3.4490 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 15 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 14 1 9 7 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 12 1 15 12 13 1 16 13 14 2 @MOLECULE FDBF00931_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.1690 -4.0770 -1.0630 C.ar 1 UNK 0.0031 2 C1 8.9150 -3.6370 -2.1510 C.ar 1 UNK 0.0207 3 C2 8.7740 -2.3210 -2.5680 C.ar 1 UNK 0.0988 4 N 7.9450 -1.4480 -1.9430 N.ar 1 UNK -0.2445 5 C3 7.2170 -1.8850 -0.8910 C.ar 1 UNK 0.0733 6 C4 7.2970 -3.1950 -0.4300 C.ar 1 UNK 0.0185 7 C5 4.2530 3.2030 -2.4060 C.3 1 UNK 0.0188 8 C6 4.4070 4.4550 -1.5670 C.3 1 UNK 0.0188 9 C7 5.2750 4.0240 -0.3970 C.3 1 UNK 0.0724 10 N1 6.0380 2.8080 -0.8820 N.3 1 UNK -0.2690 11 C8 5.6250 2.5690 -2.3230 C.3 1 UNK 0.0724 12 C9 5.8620 1.6210 0.0370 C.3 1 UNK 0.0983 13 C10 6.6490 0.4290 -0.3850 C.2 1 UNK -0.0156 14 C11 6.2940 -0.8750 -0.2910 C.2 1 UNK -0.0303 15 H 5.3460 -1.1390 0.2010 H 1 UNK 0.0642 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 14 1 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 12 13 1 15 13 14 2 16 14 15 1 @MOLECULE FDBF00933_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0327 2 C1 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.0573 3 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.2230 4 C2 4.5550 1.7020 1.1280 C.3 1 UNK 0.1550 5 C3 3.3140 1.0120 0.5540 C.3 1 UNK 0.0398 6 C4 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0544 7 C5 5.1960 0.4220 -0.8510 C.3 1 UNK 0.1585 8 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.2227 9 C6 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0661 10 H 1.9380 -2.4590 -2.0180 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 6 1 3 2 10 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 9 1 @MOLECULE FDBF00933_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0657 2 C1 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1582 3 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2227 4 C2 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0510 5 C3 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0147 6 C4 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1510 7 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2234 8 C5 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0242 9 C6 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0048 10 H 4.5700 -13.9200 0.1620 H 1 UNK 0.0344 @BOND 1 1 6 1 2 1 2 1 3 2 4 1 4 2 3 1 5 4 5 1 6 4 8 1 7 5 6 1 8 5 10 1 9 6 7 1 10 8 9 2 @MOLECULE FDBF00933_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0661 2 C1 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1585 3 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2227 4 C2 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0544 5 C3 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0398 6 C4 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1550 7 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2230 8 C5 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0327 9 C6 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0573 10 H 6.2650 -18.0030 0.8140 H 1 UNK 0.0621 @BOND 1 1 6 1 2 1 2 1 3 2 4 1 4 2 3 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 8 9 2 10 9 10 1 @MOLECULE FDBF00933_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2190 1.6460 -1.6540 O.3 1 UNK -0.2234 2 C -4.7920 1.8460 -0.3120 C.3 1 UNK 0.1510 3 C1 -3.4650 1.1450 -0.0070 C.3 1 UNK 0.0147 4 C2 -3.8970 -0.3230 0.1420 C.3 1 UNK 0.0510 5 C3 -5.2460 -0.2390 0.8760 C.3 1 UNK 0.1582 6 O1 -6.1640 -1.1750 0.3260 O.3 1 UNK -0.2227 7 C4 -5.7730 1.1890 0.6590 C.3 1 UNK 0.0657 8 C5 -2.9050 -1.1670 0.8800 C.2 1 UNK -0.0242 9 C6 -2.3330 -2.2670 0.3690 C.2 1 UNK -0.0048 10 H -2.6980 1.3000 -0.7790 H 1 UNK 0.0344 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 7 1 10 8 9 2 @MOLECULE FDBF00933_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2234 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1510 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0147 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0510 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1582 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2227 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0657 8 C5 6.9600 0.3670 0.0390 C.2 1 UNK -0.0242 9 C6 7.0980 1.6090 -0.4280 C.2 1 UNK -0.0048 10 H 4.4860 -0.2750 -0.7830 H 1 UNK 0.0344 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 10 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 7 1 10 8 9 2 @MOLECULE FDBF00937_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0549 2 C1 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.0028 3 C2 0.4550 -3.2420 -1.6550 C.3 1 UNK 0.0404 4 O 2.4120 -3.6220 -3.0000 O.3 1 UNK -0.2183 5 C3 1.6900 -2.6150 -2.2950 C.3 1 UNK 0.1735 6 H 3.6780 -0.3230 -0.4920 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 6 1 3 2 5 1 4 3 5 1 5 4 5 1 @MOLECULE FDBF00937_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.1271 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.2254 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK 0.0332 4 C2 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0027 5 C3 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0006 6 H 7.5230 -17.8850 1.0420 H 1 UNK 0.0685 @BOND 1 1 2 1 2 1 6 1 3 1 5 1 4 1 3 1 5 4 5 2 @MOLECULE FDBF00937_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.1735 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.2183 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK 0.0404 4 C2 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0549 5 C3 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0028 6 H 3.8310 -16.0870 0.5090 H 1 UNK 0.0621 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 6 1 5 4 5 2 @MOLECULE FDBF00937_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.1413 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.2215 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK 0.0372 4 C2 7.9150 -17.7300 1.1730 C.3 1 UNK 0.0084 5 C3 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0024 6 C4 5.4950 -17.2660 1.0860 C.2 1 UNK 0.0030 7 H 8.7310 -18.3650 0.7980 H 1 UNK 0.0341 @BOND 1 1 2 1 2 1 6 1 3 1 4 1 4 1 3 1 5 4 7 1 6 5 6 2 @MOLECULE FDBF00937_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.1446 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.2212 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK 0.0375 4 C2 7.9150 -17.7300 1.1730 C.3 1 UNK 0.0375 5 C3 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0550 6 C4 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0056 7 H 3.8310 -16.0870 0.5090 H 1 UNK 0.0621 @BOND 1 1 2 1 2 1 6 1 3 1 4 1 4 1 3 1 5 5 7 1 6 5 6 2 @MOLECULE FDBF00937_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8810 -4.4200 1.2770 O.3 1 UNK -0.2187 2 C -1.3380 -3.1120 1.1150 C.3 1 UNK 0.1698 3 C1 -0.0170 -3.2110 0.3380 C.3 1 UNK 0.0113 4 C2 -2.9050 -1.1670 0.8800 C.2 1 UNK -0.0023 5 C3 -2.3330 -2.2670 0.3690 C.2 1 UNK 0.0057 6 H 0.6050 -2.3060 0.3980 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 6 1 5 4 5 2 @MOLECULE FDBF00937_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.5290 3.6080 -0.1240 C.3 1 UNK 0.0113 2 O 6.2370 3.5420 0.6820 O.3 1 UNK -0.2187 3 C1 7.4130 2.7480 0.4960 C.3 1 UNK 0.1698 4 C2 6.9600 0.3670 0.0390 C.2 1 UNK -0.0023 5 C3 7.0980 1.6090 -0.4280 C.2 1 UNK 0.0057 6 H 8.8420 4.3840 0.5910 H 1 UNK 0.0342 @BOND 1 1 3 1 2 1 6 1 3 2 3 1 4 3 5 1 5 4 5 2 @MOLECULE FDBF00937_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1290 -3.6930 0.2430 C.3 1 UNK 0.0113 2 C1 3.3910 -0.2650 -0.3520 C.2 1 UNK -0.0023 3 C2 3.3080 -1.3850 0.3820 C.2 1 UNK 0.0057 4 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.2187 5 C3 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.1698 6 H 1.1610 -3.3330 -0.1340 H 1 UNK 0.0342 @BOND 1 1 6 1 2 1 5 1 3 2 3 2 4 3 5 1 5 4 5 1 @MOLECULE FDBF00939_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0325 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0026 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0001 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2235 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1478 6 C4 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0066 7 H 4.6650 -2.6870 -0.5720 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 4 5 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF00939_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.7540 4.0050 -1.0140 O.3 1 UNK -0.2257 2 C -3.0420 3.9570 -0.3970 C.3 1 UNK 0.1268 3 C1 -4.0870 4.0730 -1.5080 C.3 1 UNK 0.0329 4 C2 -3.1570 5.1600 0.5460 C.3 1 UNK 0.0329 5 C3 -3.1780 2.6470 0.4070 C.3 1 UNK 0.0301 6 C4 -3.0050 1.3690 -0.4280 C.3 1 UNK -0.0020 7 C5 -3.0760 0.1180 0.4640 C.3 1 UNK -0.0263 8 H -2.9800 -0.8350 -0.0760 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 4 1 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF00939_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.5800 1.9690 0.3110 O.3 1 UNK -0.2257 2 C 7.5110 1.0830 0.6680 C.3 1 UNK 0.1268 3 C1 6.7650 1.7450 1.8270 C.3 1 UNK 0.0329 4 C2 8.1360 -0.2370 1.1240 C.3 1 UNK 0.0329 5 C3 4.5440 -0.0180 -1.6750 C.3 1 UNK -0.0263 6 C4 5.3900 0.0170 -0.3960 C.3 1 UNK -0.0020 7 C5 6.6190 0.9140 -0.5800 C.3 1 UNK 0.0301 8 H 3.6220 -0.6150 -1.6120 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 4 1 4 2 3 1 5 5 8 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF00939_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1390 1.4390 0.1480 C.3 1 UNK -0.0199 2 C1 -1.1100 0.1130 -1.6480 C.3 1 UNK 0.0355 3 C2 0.6590 1.3630 -0.2890 C.3 1 UNK 0.0287 4 C3 2.3630 2.5440 1.2050 C.3 1 UNK -0.0045 5 O 1.1070 0.4770 -2.4850 O.3 1 UNK -0.2232 6 C4 0.3750 0.2230 -1.2850 C.3 1 UNK 0.1518 7 H 2.4750 0.4870 0.5830 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 7 1 3 1 4 1 4 2 6 1 5 3 6 1 6 5 6 1 @MOLECULE FDBF00939_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1390 1.4390 0.1480 C.3 1 UNK 0.0026 2 C1 -1.1100 0.1130 -1.6480 C.3 1 UNK 0.0066 3 C2 0.6590 1.3630 -0.2890 C.3 1 UNK 0.0325 4 C3 2.3630 2.5440 1.2050 C.3 1 UNK 0.0001 5 O 1.1070 0.4770 -2.4850 O.3 1 UNK -0.2235 6 C4 0.3750 0.2230 -1.2850 C.3 1 UNK 0.1478 7 H -1.7370 -0.1080 -0.7710 H 1 UNK 0.0338 @BOND 1 1 3 1 2 1 4 1 3 2 6 1 4 2 7 1 5 3 6 1 6 5 6 1 @MOLECULE FDBF00939_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1390 1.4390 0.1480 C.3 1 UNK -0.0019 2 C1 -1.1100 0.1130 -1.6480 C.3 1 UNK 0.0355 3 C2 0.6590 1.3630 -0.2890 C.3 1 UNK 0.0326 4 C3 2.3630 2.5440 1.2050 C.3 1 UNK -0.0263 5 O 1.1070 0.4770 -2.4850 O.3 1 UNK -0.2231 6 C4 0.3750 0.2230 -1.2850 C.3 1 UNK 0.1521 7 H 3.4110 2.8660 1.2980 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 4 1 3 2 6 1 4 3 6 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF00939_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.1086 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.2299 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK 0.0286 4 C2 9.0570 -18.6190 0.6470 C.3 1 UNK 0.0022 5 C3 7.9150 -17.7300 1.1730 C.3 1 UNK 0.0264 6 C4 10.4080 -18.0210 1.0800 C.3 1 UNK 0.0001 7 H 5.7770 -17.5360 0.9860 H 1 UNK 0.0640 @BOND 1 1 2 1 2 1 7 1 3 1 5 1 4 1 3 1 5 4 6 1 6 4 5 1 @MOLECULE FDBF00939_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.1521 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.2231 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK 0.0355 4 C2 9.0570 -18.6190 0.6470 C.3 1 UNK -0.0019 5 C3 7.9150 -17.7300 1.1730 C.3 1 UNK 0.0326 6 C4 10.4080 -18.0210 1.0800 C.3 1 UNK -0.0263 7 H 11.2250 -18.5790 0.6000 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 6 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF00939_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0066 2 C1 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0001 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0026 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0325 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2235 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1478 7 H 3.4480 -3.1660 0.3440 H 1 UNK 0.0338 @BOND 1 1 6 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF00939_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.3410 5.8620 -0.1190 C.3 1 UNK 0.0081 2 C1 20.7760 6.2830 1.2980 C.3 1 UNK -0.0017 3 C2 19.5530 6.7750 2.0940 C.3 1 UNK -0.0002 4 O 22.4500 6.6010 -1.0740 O.3 1 UNK -0.2235 5 C3 21.5770 5.4750 -0.9530 C.3 1 UNK 0.1481 6 C4 21.1350 5.0230 -2.3580 C.3 1 UNK 0.0351 7 H 19.6540 5.0060 -0.0500 H 1 UNK 0.0340 @BOND 1 1 5 1 2 1 7 1 3 1 2 1 4 2 3 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF00939_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0287 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK -0.0199 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK -0.0045 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2232 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1518 6 C4 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0355 7 H 6.5040 1.7060 -0.3890 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 7 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF00945_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.2234 2 C 4.5550 1.7020 1.1280 C.3 1 UNK 0.1507 3 C1 3.3140 1.0120 0.5540 C.3 1 UNK 0.0107 4 C2 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0313 5 C3 5.1960 0.4220 -0.8510 C.3 1 UNK 0.1543 6 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.2231 7 C4 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0654 8 H 2.5870 0.7050 1.3210 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 @MOLECULE FDBF00945_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0654 2 C1 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1543 3 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2231 4 C2 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0313 5 C3 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0107 6 C4 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1507 7 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2234 8 H 4.5700 -13.9200 0.1620 H 1 UNK 0.0341 @BOND 1 1 6 1 2 1 2 1 3 2 4 1 4 2 3 1 5 4 5 1 6 5 6 1 7 5 8 1 8 6 7 1 @MOLECULE FDBF00945_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2234 2 C -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1507 3 C1 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0107 4 C2 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0313 5 C3 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1543 6 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 7 C4 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0654 8 H -1.4380 1.7870 0.4740 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF00946_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6190 -0.4380 -0.3700 C.3 1 UNK 0.0963 2 O -4.2240 1.5650 -1.7330 O.2 1 UNK -0.2633 3 C1 -4.7190 0.7360 -0.9770 C.2 1 UNK 0.3201 4 N -4.0470 -0.2530 -0.2840 N.am 1 UNK -0.1993 5 O1 -1.1450 -5.8310 0.3850 O.3 1 UNK -0.2866 6 C2 -1.5020 -4.5300 0.2030 C.ar 1 UNK 0.1957 7 C3 -2.1270 -3.8270 1.2330 C.ar 1 UNK 0.0417 8 C4 -2.4910 -2.4940 1.0460 C.ar 1 UNK 0.0004 9 C5 -2.2240 -1.8820 -0.1680 C.ar 1 UNK -0.0063 10 C6 -1.6040 -2.5660 -1.2000 C.ar 1 UNK 0.0004 11 C7 -1.2400 -3.9000 -1.0140 C.ar 1 UNK 0.0417 12 H -2.1430 0.2240 0.3680 H 1 UNK 0.0591 @BOND 1 1 4 1 2 1 9 1 3 1 12 1 4 2 3 2 5 3 4 am 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00946_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2777 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2198 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.2039 4 O1 5.1600 0.4330 0.7070 O.3 1 UNK -0.2866 5 C1 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0004 6 C2 1.9130 1.9880 1.4090 C.ar 1 UNK 0.0007 7 C3 3.1370 1.3480 1.6050 C.ar 1 UNK 0.0418 8 C4 3.9570 1.0610 0.5140 C.ar 1 UNK 0.1957 9 C5 3.5530 1.4140 -0.7740 C.ar 1 UNK 0.0418 10 C6 2.3290 2.0530 -0.9700 C.ar 1 UNK 0.0007 11 C7 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1412 12 H -2.4190 0.8580 0.4550 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 11 1 5 4 8 1 6 5 10 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00946_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2633 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.3204 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1929 4 O1 5.1600 0.4330 0.7070 O.3 1 UNK -0.5055 5 C1 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0004 6 C2 1.9130 1.9880 1.4090 C.ar 1 UNK 0.0006 7 C3 3.1370 1.3480 1.6050 C.ar 1 UNK 0.0363 8 C4 3.9570 1.0610 0.5140 C.ar 1 UNK 0.1337 9 C5 3.5530 1.4140 -0.7740 C.ar 1 UNK 0.0363 10 C6 2.3290 2.0530 -0.9700 C.ar 1 UNK 0.0006 11 C7 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1419 12 H 5.5220 -0.2070 -0.1120 H 1 UNK 0.2922 @BOND 1 1 2 2 2 2 3 am 3 3 11 1 4 4 12 1 5 4 8 1 6 5 10 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00946_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4470 3.4840 0.7290 O.3 1 UNK -0.2872 2 C 0.3000 2.7490 0.7280 C.ar 1 UNK 0.1879 3 C1 -0.3320 2.4220 -0.4720 C.ar 1 UNK -0.0062 4 C2 -1.5050 1.6680 -0.4600 C.ar 1 UNK -0.0077 5 C3 -2.0470 1.2410 0.7530 C.ar 1 UNK -0.0009 6 C4 -1.4150 1.5680 1.9530 C.ar 1 UNK 0.0007 7 C5 -0.2410 2.3220 1.9400 C.ar 1 UNK 0.0411 8 O1 -3.0720 -1.1980 -1.6180 O.2 1 UNK -0.2633 9 C6 -2.9470 -1.6830 -0.4950 C.2 1 UNK 0.3204 10 N -3.0430 -0.9880 0.6980 N.am 1 UNK -0.1929 11 C7 -3.3110 0.4300 0.7660 C.3 1 UNK 0.1419 12 H 0.0880 2.7540 -1.4330 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am 12 10 11 1 @MOLECULE FDBF00947_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2626 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2301 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0404 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0063 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0063 7 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2480 8 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0631 9 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0698 10 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0264 11 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0986 12 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 3 12 1 5 4 6 1 6 4 8 1 7 4 5 1 8 7 8 ar 9 7 11 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00947_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2853 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0404 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0063 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0063 7 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2579 8 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0623 9 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0710 10 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0164 11 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0365 12 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0836 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 4 6 1 5 4 8 1 6 4 5 1 7 7 8 ar 8 7 11 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 1 @MOLECULE FDBF00947_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2848 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.1180 2.8990 0.5580 C.3 1 UNK 0.0404 5 C2 2.2850 3.2270 1.5180 C.3 1 UNK 0.0063 6 C3 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0063 7 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2487 8 C4 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0625 9 C5 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0639 10 C6 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0202 11 C7 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0903 12 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0647 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 4 6 1 5 4 8 1 6 4 5 1 7 7 8 ar 8 7 11 ar 9 8 9 ar 10 9 10 ar 11 10 12 1 12 10 11 ar @MOLECULE FDBF00947_H_4 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7440 -2.0570 0.2190 O.2 1 UNK -0.2913 2 C 0.6890 -0.8350 0.1150 C.2 1 UNK 0.1732 3 C1 -0.6430 -0.0790 -0.0660 C.3 1 UNK 0.0623 4 C2 -0.5770 1.3480 0.5270 C.3 1 UNK 0.0140 5 C3 0.5860 2.1700 -0.0540 C.3 1 UNK 0.0463 6 C4 1.8230 1.3520 0.0080 C.ar 1 UNK 0.0607 7 N 3.0970 1.8470 -0.0020 N.ar 1 UNK -0.2545 8 C5 3.9840 0.8030 0.0790 C.ar 1 UNK 0.0513 9 C6 3.2620 -0.3720 0.1370 C.ar 1 UNK -0.0275 10 C7 1.8920 -0.0230 0.0870 C.ar 1 UNK 0.0416 11 C8 5.4410 1.0440 0.0930 C.3 1 UNK 0.0514 12 C9 -1.7970 -0.8570 0.5600 C.3 1 UNK 0.0081 13 H 3.6830 -1.3860 0.2070 H 1 UNK 0.0643 @BOND 1 1 2 2 2 2 3 1 3 2 10 1 4 3 4 1 5 3 12 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 11 1 12 8 9 ar 13 9 10 ar 14 9 13 1 @MOLECULE FDBF00947_H_5 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7440 -2.0570 0.2190 O.2 1 UNK -0.2913 2 C 0.6890 -0.8350 0.1150 C.2 1 UNK 0.1735 3 C1 -0.6430 -0.0790 -0.0660 C.3 1 UNK 0.0582 4 C2 -0.5770 1.3480 0.5270 C.3 1 UNK 0.0136 5 C3 0.5860 2.1700 -0.0540 C.3 1 UNK 0.0463 6 C4 1.8230 1.3520 0.0080 C.ar 1 UNK 0.0613 7 N 3.0970 1.8470 -0.0020 N.ar 1 UNK -0.2539 8 C5 3.9840 0.8030 0.0790 C.ar 1 UNK 0.0591 9 C6 3.2620 -0.3720 0.1370 C.ar 1 UNK 0.0187 10 C7 1.8920 -0.0230 0.0870 C.ar 1 UNK 0.0494 11 C8 5.4410 1.0440 0.0930 C.3 1 UNK 0.0521 12 C9 -1.7970 -0.8570 0.5600 C.3 1 UNK -0.0187 13 H -2.7440 -0.3180 0.4080 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 3 1 3 2 10 1 4 3 4 1 5 3 12 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 11 1 12 8 9 ar 13 9 10 ar 14 12 13 1 @MOLECULE FDBF00947_H_6 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.7220 0.0490 -0.6180 O.3 1 UNK -0.3508 2 C -4.6620 0.7600 -1.2590 C.3 1 UNK 0.1595 3 C1 -3.3390 0.0210 -1.0740 C.3 1 UNK 0.1046 4 N -3.0550 -0.1410 0.3590 N.3 1 UNK -0.2680 5 C2 -4.1660 -0.8430 1.0160 C.3 1 UNK 0.1046 6 C3 -5.4700 -0.0850 0.7810 C.3 1 UNK 0.1595 7 O1 0.7440 -2.0570 0.2190 O.2 1 UNK -0.2913 8 C4 0.6890 -0.8350 0.1150 C.2 1 UNK 0.1746 9 C5 -0.6430 -0.0790 -0.0660 C.3 1 UNK 0.0783 10 C6 -0.5770 1.3480 0.5270 C.3 1 UNK 0.0154 11 C7 0.5860 2.1700 -0.0540 C.3 1 UNK 0.0464 12 C8 1.8230 1.3520 0.0080 C.ar 1 UNK 0.0607 13 N1 3.0970 1.8470 -0.0020 N.ar 1 UNK -0.2545 14 C9 3.9840 0.8030 0.0790 C.ar 1 UNK 0.0513 15 C10 3.2620 -0.3720 0.1370 C.ar 1 UNK -0.0275 16 C11 1.8920 -0.0230 0.0870 C.ar 1 UNK 0.0416 17 C12 5.4410 1.0440 0.0930 C.3 1 UNK 0.0514 18 C13 -1.7970 -0.8570 0.5600 C.3 1 UNK 0.0799 19 H 3.6830 -1.3860 0.2070 H 1 UNK 0.0643 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 18 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 9 1 10 8 16 1 11 9 10 1 12 9 18 1 13 10 11 1 14 11 12 1 15 12 13 ar 16 12 16 ar 17 13 14 ar 18 14 17 1 19 14 15 ar 20 15 16 ar 21 15 19 1 @MOLECULE FDBF00947_H_7 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7440 -2.0570 0.2190 O.2 1 UNK -0.2916 2 C 0.6890 -0.8350 0.1150 C.2 1 UNK 0.1699 3 C1 -0.6430 -0.0790 -0.0660 C.3 1 UNK 0.0403 4 C2 -0.5770 1.3480 0.5270 C.3 1 UNK 0.0097 5 C3 0.5860 2.1700 -0.0540 C.3 1 UNK 0.0460 6 C4 1.8230 1.3520 0.0080 C.ar 1 UNK 0.0613 7 N 3.0970 1.8470 -0.0020 N.ar 1 UNK -0.2539 8 C5 3.9840 0.8030 0.0790 C.ar 1 UNK 0.0591 9 C6 3.2620 -0.3720 0.1370 C.ar 1 UNK 0.0187 10 C7 1.8920 -0.0230 0.0870 C.ar 1 UNK 0.0491 11 C8 5.4410 1.0440 0.0930 C.3 1 UNK 0.0521 12 H -1.4750 -0.6400 0.3850 H 1 UNK 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 10 1 4 3 12 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 11 1 12 8 9 ar 13 9 10 ar @MOLECULE FDBF00947_H_8 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7440 -2.0570 0.2190 O.2 1 UNK -0.2913 2 C 0.6890 -0.8350 0.1150 C.2 1 UNK 0.1736 3 C1 -0.6430 -0.0790 -0.0660 C.3 1 UNK 0.0696 4 C2 -0.5770 1.3480 0.5270 C.3 1 UNK 0.0144 5 C3 0.5860 2.1700 -0.0540 C.3 1 UNK 0.0463 6 C4 1.8230 1.3520 0.0080 C.ar 1 UNK 0.0607 7 N 3.0970 1.8470 -0.0020 N.ar 1 UNK -0.2545 8 C5 3.9840 0.8030 0.0790 C.ar 1 UNK 0.0513 9 C6 3.2620 -0.3720 0.1370 C.ar 1 UNK -0.0275 10 C7 1.8920 -0.0230 0.0870 C.ar 1 UNK 0.0416 11 C8 5.4410 1.0440 0.0930 C.3 1 UNK 0.0514 12 H 3.6830 -1.3860 0.2070 H 1 UNK 0.0643 @BOND 1 1 2 2 2 2 3 1 3 2 10 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 10 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar 13 9 12 1 @MOLECULE FDBF00948_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1140 -0.1400 1.4940 O.2 1 UNK -0.2915 2 C -6.7920 0.2590 0.5530 C.2 1 UNK 0.1725 3 C1 -6.1720 0.7200 -0.7270 C.2 1 UNK 0.0093 4 C2 -6.9990 1.1400 -1.6950 C.2 1 UNK 0.0925 5 N -8.3610 1.1630 -1.5610 N.2 1 UNK -0.2525 6 C3 -8.9890 0.7500 -0.4050 C.2 1 UNK 0.0449 7 C4 -8.2840 0.3030 0.6500 C.3 1 UNK 0.1097 8 C5 -10.4860 0.8210 -0.3810 C.3 1 UNK 0.0477 9 H -5.0880 0.7320 -0.9140 H 1 UNK 0.0675 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 4 2 5 3 9 1 6 4 5 1 7 5 6 2 8 6 8 1 9 6 7 1 @MOLECULE FDBF00948_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 2.8990 0.5580 C.3 1 UNK 0.0403 2 C1 2.2850 3.2270 1.5180 C.3 1 UNK 0.0063 3 C2 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0063 4 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2580 5 C3 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0579 6 C4 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0156 7 C5 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0118 8 C6 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0363 9 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0836 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 1 @MOLECULE FDBF00948_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 2.8990 0.5580 C.3 1 UNK 0.0397 2 C1 2.2850 3.2270 1.5180 C.3 1 UNK 0.0063 3 C2 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0063 4 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2488 5 C3 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0509 6 C4 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0299 7 C5 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0134 8 C6 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0978 9 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0642 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF00948_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 2.8990 0.5580 C.3 1 UNK 0.0403 2 C1 2.2850 3.2270 1.5180 C.3 1 UNK 0.0063 3 C2 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0063 4 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2488 5 C3 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0581 6 C4 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0079 7 C5 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0247 8 C6 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0901 9 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0646 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 7 ar 8 7 9 1 9 7 8 ar @MOLECULE FDBF00950_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2440 0.0650 2.1230 O.2 1 UNK -0.2728 2 C -0.8660 -0.0740 1.0720 C.2 1 UNK 0.2502 3 N -2.2320 -0.3190 1.0220 N.am 1 UNK -0.1259 4 C1 -2.9990 -0.4860 -0.1320 C.2 1 UNK 0.3498 5 O1 -4.2110 -0.7010 -0.1010 O.2 1 UNK -0.2484 6 N1 -2.2800 -0.3890 -1.3120 N.am 1 UNK -0.1638 7 C2 -0.9340 -0.1500 -1.3530 C.2 1 UNK 0.0684 8 C3 -0.1830 0.0130 -0.2560 C.3 1 UNK 0.0956 9 H 0.9000 0.2050 -0.2460 H 1 UNK 0.0469 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 am 5 4 6 1 6 4 5 2 7 6 7 2 8 7 8 1 9 8 9 1 @MOLECULE FDBF00952_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1550 -0.9880 -0.4400 C.3 1 UNK 0.0153 2 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0796 3 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1515 4 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1515 5 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.0575 6 C1 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.1845 7 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.2188 8 C2 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0855 9 C3 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1384 10 C4 1.9600 -1.4100 -0.1320 C.ar 1 UNK 0.0213 11 C5 2.7590 -0.2730 -0.0720 C.ar 1 UNK 0.0015 12 C6 2.1940 0.9510 0.2740 C.ar 1 UNK 0.0014 13 C7 0.8290 1.0360 0.5610 C.ar 1 UNK 0.0175 14 H -3.9190 -0.1980 -0.3930 H 1 UNK 0.0345 @BOND 1 1 14 1 2 1 6 1 3 2 4 2 4 2 9 1 5 2 3 2 6 2 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00952_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1550 -0.9880 -0.4400 C.3 1 UNK 0.0448 2 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0796 3 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1515 4 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1515 5 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.0572 6 C1 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.1888 7 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.2185 8 C2 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0854 9 C3 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1378 10 C4 1.9600 -1.4100 -0.1320 C.ar 1 UNK 0.0130 11 C5 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0437 12 C6 2.1940 0.9510 0.2740 C.ar 1 UNK -0.0069 13 C7 0.8290 1.0360 0.5610 C.ar 1 UNK 0.0169 14 H 3.8310 -0.3630 -0.3050 H 1 UNK 0.0630 @BOND 1 1 6 1 2 2 4 2 3 2 9 1 4 2 3 2 5 2 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 14 1 14 11 12 ar 15 12 13 ar @MOLECULE FDBF00952_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1550 -0.9880 -0.4400 C.3 1 UNK 0.0448 2 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0796 3 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1515 4 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1515 5 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.0572 6 C1 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.1888 7 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.2185 8 C2 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0849 9 C3 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1383 10 C4 1.9600 -1.4100 -0.1320 C.ar 1 UNK 0.0207 11 C5 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0069 12 C6 2.1940 0.9510 0.2740 C.ar 1 UNK -0.0437 13 C7 0.8290 1.0360 0.5610 C.ar 1 UNK 0.0092 14 H 2.8010 1.8670 0.3260 H 1 UNK 0.0630 @BOND 1 1 6 1 2 2 4 2 3 2 9 1 4 2 3 2 5 2 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 14 1 15 12 13 ar @MOLECULE FDBF00953_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.3020 3.3030 0.6950 F 1 UNK -0.1659 2 C 3.0180 2.1950 0.3450 C.3 1 UNK 0.4181 3 F1 4.0350 2.1230 1.2520 F 1 UNK -0.1659 4 F2 3.6080 2.4990 -0.8470 F 1 UNK -0.1659 5 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0797 6 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1515 7 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1515 8 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.0537 9 C1 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.2268 10 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.2153 11 C2 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0855 12 C3 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1378 13 C4 1.9600 -1.4100 -0.1320 C.ar 1 UNK 0.0129 14 C5 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0397 15 C6 2.1940 0.9510 0.2740 C.ar 1 UNK 0.0651 16 C7 0.8290 1.0360 0.5610 C.ar 1 UNK 0.0207 17 H 3.8310 -0.3630 -0.3050 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 4 1 3 2 15 1 4 2 3 1 5 5 7 2 6 5 12 1 7 5 6 2 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 13 14 ar 16 14 17 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF00953_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.3020 3.3030 0.6950 F 1 UNK -0.1659 2 C 3.0180 2.1950 0.3450 C.3 1 UNK 0.4186 3 F1 4.0350 2.1230 1.2520 F 1 UNK -0.1659 4 F2 3.6080 2.4990 -0.8470 F 1 UNK -0.1659 5 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0793 6 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1515 7 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1515 8 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.0615 9 C1 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.1676 10 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.2227 11 C2 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0851 12 C3 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1383 13 C4 1.9600 -1.4100 -0.1320 C.ar 1 UNK 0.0212 14 C5 2.7590 -0.2730 -0.0720 C.ar 1 UNK 0.0053 15 C6 2.1940 0.9510 0.2740 C.ar 1 UNK 0.0728 16 C7 0.8290 1.0360 0.5610 C.ar 1 UNK 0.0213 17 H -2.9200 -0.9990 -0.0890 H 1 UNK 0.0752 @BOND 1 1 2 1 2 2 4 1 3 2 15 1 4 2 3 1 5 5 7 2 6 5 12 1 7 5 6 2 8 5 8 1 9 8 9 1 10 9 17 1 11 9 10 1 12 10 11 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF00954_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2000 0.0920 -0.3750 C.ar 1 UNK -0.0189 2 C1 -5.4530 -0.2000 0.1460 C.ar 1 UNK -0.0042 3 C2 -6.4230 0.8010 0.2060 C.ar 1 UNK -0.0003 4 C3 -6.1310 2.0840 -0.2560 C.ar 1 UNK -0.0000 5 C4 -4.8690 2.3660 -0.7790 C.ar 1 UNK -0.0003 6 C5 -3.8990 1.3650 -0.8390 C.ar 1 UNK -0.0042 7 C6 -3.1550 -0.9880 -0.4400 C.3 1 UNK 0.0678 8 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0796 9 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1515 10 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1515 11 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.0568 12 C7 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.1930 13 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.2181 14 C8 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0855 15 C9 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1378 16 C10 1.9600 -1.4100 -0.1320 C.ar 1 UNK 0.0130 17 C11 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0437 18 C12 2.1940 0.9510 0.2740 C.ar 1 UNK -0.0069 19 C13 0.8290 1.0360 0.5610 C.ar 1 UNK 0.0169 20 H 3.8310 -0.3630 -0.3050 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 8 10 2 10 8 15 1 11 8 9 2 12 8 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 14 19 ar 18 15 16 ar 19 16 17 ar 20 17 20 1 21 17 18 ar 22 18 19 ar @MOLECULE FDBF00954_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2000 0.0920 -0.3750 C.ar 1 UNK -0.0189 2 C1 -5.4530 -0.2000 0.1460 C.ar 1 UNK -0.0042 3 C2 -6.4230 0.8010 0.2060 C.ar 1 UNK -0.0003 4 C3 -6.1310 2.0840 -0.2560 C.ar 1 UNK -0.0000 5 C4 -4.8690 2.3660 -0.7790 C.ar 1 UNK -0.0003 6 C5 -3.8990 1.3650 -0.8390 C.ar 1 UNK -0.0042 7 C6 -3.1550 -0.9880 -0.4400 C.3 1 UNK 0.0678 8 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0796 9 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1515 10 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1515 11 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.0568 12 C7 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.1930 13 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.2181 14 C8 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0849 15 C9 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1383 16 C10 1.9600 -1.4100 -0.1320 C.ar 1 UNK 0.0207 17 C11 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0069 18 C12 2.1940 0.9510 0.2740 C.ar 1 UNK -0.0437 19 C13 0.8290 1.0360 0.5610 C.ar 1 UNK 0.0092 20 H 2.8010 1.8670 0.3260 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 8 10 2 10 8 15 1 11 8 9 2 12 8 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 14 19 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 20 1 22 18 19 ar @MOLECULE FDBF00955_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1550 -0.9880 -0.4400 C.3 1 UNK 0.0153 2 F 2.3020 3.3030 0.6950 F 1 UNK -0.1659 3 C1 3.0180 2.1950 0.3450 C.3 1 UNK 0.4186 4 F1 4.0350 2.1230 1.2520 F 1 UNK -0.1659 5 F2 3.6080 2.4990 -0.8470 F 1 UNK -0.1659 6 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0796 7 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1515 8 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1515 9 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.0575 10 C2 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.1845 11 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.2188 12 C3 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0854 13 C4 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1384 14 C5 1.9600 -1.4100 -0.1320 C.ar 1 UNK 0.0212 15 C6 2.7590 -0.2730 -0.0720 C.ar 1 UNK 0.0053 16 C7 2.1940 0.9510 0.2740 C.ar 1 UNK 0.0728 17 C8 0.8290 1.0360 0.5610 C.ar 1 UNK 0.0213 18 H -3.9190 -0.1980 -0.3930 H 1 UNK 0.0345 @BOND 1 1 18 1 2 1 10 1 3 2 3 1 4 3 5 1 5 3 16 1 6 3 4 1 7 6 8 2 8 6 13 1 9 6 7 2 10 6 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF00955_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1550 -0.9880 -0.4400 C.3 1 UNK 0.0448 2 F 2.3020 3.3030 0.6950 F 1 UNK -0.1659 3 C1 3.0180 2.1950 0.3450 C.3 1 UNK 0.4181 4 F1 4.0350 2.1230 1.2520 F 1 UNK -0.1659 5 F2 3.6080 2.4990 -0.8470 F 1 UNK -0.1659 6 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0796 7 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1515 8 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1515 9 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.0572 10 C2 -2.3100 -1.0290 0.8260 C.3 1 UNK 0.1888 11 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.2185 12 C3 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0854 13 C4 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1378 14 C5 1.9600 -1.4100 -0.1320 C.ar 1 UNK 0.0129 15 C6 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0397 16 C7 2.1940 0.9510 0.2740 C.ar 1 UNK 0.0651 17 C8 0.8290 1.0360 0.5610 C.ar 1 UNK 0.0207 18 H 3.8310 -0.3630 -0.3050 H 1 UNK 0.0630 @BOND 1 1 10 1 2 2 3 1 3 3 5 1 4 3 16 1 5 3 4 1 6 6 8 2 7 6 13 1 8 6 7 2 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 ar 14 12 17 ar 15 13 14 ar 16 14 15 ar 17 15 18 1 18 15 16 ar 19 16 17 ar @MOLECULE FDBF00956_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0797 2 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1515 3 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1515 4 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.0537 5 C -2.3100 -1.0290 0.8260 C.3 1 UNK 0.2268 6 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.2153 7 C1 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0856 8 C2 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1378 9 C3 1.9600 -1.4100 -0.1320 C.ar 1 UNK 0.0130 10 C4 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0437 11 C5 2.1940 0.9510 0.2740 C.ar 1 UNK -0.0069 12 C6 0.8290 1.0360 0.5610 C.ar 1 UNK 0.0169 13 H 3.8310 -0.3630 -0.3050 H 1 UNK 0.0630 @BOND 1 1 3 2 2 1 8 1 3 1 2 2 4 1 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 13 1 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00956_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0793 2 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1515 3 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1515 4 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.0615 5 C -2.3100 -1.0290 0.8260 C.3 1 UNK 0.1676 6 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.2227 7 C1 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0851 8 C2 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1383 9 C3 1.9600 -1.4100 -0.1320 C.ar 1 UNK 0.0213 10 C4 2.7590 -0.2730 -0.0720 C.ar 1 UNK 0.0015 11 C5 2.1940 0.9510 0.2740 C.ar 1 UNK 0.0014 12 C6 0.8290 1.0360 0.5610 C.ar 1 UNK 0.0175 13 H -2.9200 -0.9990 -0.0890 H 1 UNK 0.0752 @BOND 1 1 3 2 2 1 8 1 3 1 2 2 4 1 4 1 5 4 5 1 6 5 13 1 7 5 6 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF00956_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3620 -2.7840 0.0620 S.O2 1 UNK 0.0797 2 O 0.3710 -3.8310 0.7460 O.2 1 UNK -0.1515 3 O1 -0.7620 -2.9260 -1.3240 O.2 1 UNK -0.1515 4 N -1.7070 -2.3660 1.0210 N.3 1 UNK -0.0537 5 C -2.3100 -1.0290 0.8260 C.3 1 UNK 0.2267 6 N1 -1.3450 0.0540 0.8260 N.pl3 1 UNK -0.2153 7 C1 -0.0070 -0.0930 0.5050 C.ar 1 UNK 0.0850 8 C2 0.5950 -1.3080 0.1540 C.ar 1 UNK 0.1383 9 C3 1.9600 -1.4100 -0.1320 C.ar 1 UNK 0.0207 10 C4 2.7590 -0.2730 -0.0720 C.ar 1 UNK -0.0069 11 C5 2.1940 0.9510 0.2740 C.ar 1 UNK -0.0437 12 C6 0.8290 1.0360 0.5610 C.ar 1 UNK 0.0092 13 H 2.8010 1.8670 0.3260 H 1 UNK 0.0630 @BOND 1 1 3 2 2 1 8 1 3 1 2 2 4 1 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 13 1 14 11 12 ar @MOLECULE FDBF00957_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4250 -2.0170 0.7920 O.3 1 UNK -0.2815 2 C 1.8720 -0.8010 0.4690 C.ar 1 UNK 0.2511 3 C1 0.6170 -0.4700 0.8020 C.ar 1 UNK 0.1184 4 N 0.0130 0.7420 0.4960 N.ar 1 UNK -0.3481 5 C2 0.7710 1.6890 -0.1770 C.ar 1 UNK 0.0759 6 C3 2.0370 1.5100 -0.5790 C.ar 1 UNK 0.0639 7 C4 2.6850 0.2040 -0.2790 C.ar 1 UNK 0.2373 8 O1 3.8370 -0.0280 -0.6290 O.2 1 UNK -0.2830 9 H -1.0110 0.9660 0.8280 H 1 UNK 0.1661 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 2 @MOLECULE FDBF00958_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0830 -0.3310 1.7550 C.3 1 UNK 0.0003 2 C1 -0.2530 -0.1510 1.1170 C.ar 1 UNK -0.0234 3 C2 -0.8910 -1.2360 0.5170 C.ar 1 UNK -0.0044 4 C3 -2.1410 -1.0670 -0.0800 C.ar 1 UNK 0.0028 5 C4 -2.7510 0.1870 -0.0770 C.ar 1 UNK 0.0369 6 C5 -2.1130 1.2720 0.5230 C.ar 1 UNK 0.1384 7 C6 -0.8640 1.1030 1.1200 C.ar 1 UNK 0.0323 8 O -2.6990 2.5020 0.5330 O.3 1 UNK -0.4714 9 C7 -2.4120 3.3650 -0.5660 C.3 1 UNK 0.2525 10 H 1.9300 -0.1650 1.0730 H 1 UNK 0.0361 @BOND 1 1 10 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 1 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00958_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0830 -0.3310 1.7550 C.3 1 UNK 0.0311 2 C1 -0.2530 -0.1510 1.1170 C.ar 1 UNK -0.0194 3 C2 -0.8910 -1.2360 0.5170 C.ar 1 UNK -0.0124 4 C3 -2.1410 -1.0670 -0.0800 C.ar 1 UNK -0.0424 5 C4 -2.7510 0.1870 -0.0770 C.ar 1 UNK 0.0286 6 C5 -2.1130 1.2720 0.5230 C.ar 1 UNK 0.1378 7 C6 -0.8640 1.1030 1.1200 C.ar 1 UNK 0.0326 8 O -2.6990 2.5020 0.5330 O.3 1 UNK -0.4715 9 C7 -2.4120 3.3650 -0.5660 C.3 1 UNK 0.2525 10 H -2.6350 -1.9300 -0.5500 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 8 1 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00958_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8420 -0.8540 0.9340 C.3 1 UNK 0.1805 2 O -2.6030 -1.5450 -0.2880 O.3 1 UNK -0.4799 3 C1 -1.3400 -2.0360 -0.4800 C.ar 1 UNK 0.1378 4 C2 -0.5690 -2.4260 0.6150 C.ar 1 UNK 0.0326 5 C3 0.7180 -2.9260 0.4200 C.ar 1 UNK -0.0188 6 C4 1.2350 -3.0360 -0.8710 C.ar 1 UNK -0.0041 7 C5 0.4650 -2.6460 -1.9660 C.ar 1 UNK 0.0028 8 C6 -0.8230 -2.1460 -1.7710 C.ar 1 UNK 0.0369 9 C7 1.5430 -3.3420 1.5910 C.3 1 UNK 0.0311 10 H -3.6080 -0.0830 0.7620 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 9 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00958_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1060 0.5650 2.1930 O.3 1 UNK -0.4720 2 C 1.2350 0.9430 3.2570 C.3 1 UNK 0.2524 3 C1 0.5850 2.6280 -0.4140 C.ar 1 UNK -0.0189 4 C2 0.8280 2.0390 0.8270 C.ar 1 UNK 0.0320 5 C3 1.8770 1.1330 0.9760 C.ar 1 UNK 0.1306 6 C4 2.6850 0.8160 -0.1170 C.ar 1 UNK -0.0110 7 C5 2.4420 1.4050 -1.3580 C.ar 1 UNK -0.0057 8 C6 1.3930 2.3110 -1.5060 C.ar 1 UNK -0.0047 9 C7 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0311 10 H 3.5150 0.1020 -0.0100 H 1 UNK 0.0660 @BOND 1 1 5 1 2 1 2 1 3 3 8 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 10 1 10 7 8 ar @MOLECULE FDBF00958_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2260 1.1840 1.1380 C.3 1 UNK 0.0305 2 C1 0.1810 0.9000 0.6830 C.ar 1 UNK -0.0267 3 C2 0.6050 -0.4070 0.4870 C.ar 1 UNK -0.0149 4 C3 1.9110 -0.6510 0.0640 C.ar 1 UNK 0.1306 5 C4 2.7830 0.4150 -0.1580 C.ar 1 UNK 0.0363 6 C5 2.3480 1.7250 0.0430 C.ar 1 UNK 0.0028 7 C6 1.0420 1.9690 0.4650 C.ar 1 UNK -0.0047 8 O 2.3390 -1.9320 -0.1300 O.3 1 UNK -0.4720 9 C7 1.6410 -2.7060 -1.1020 C.3 1 UNK 0.2524 10 H -0.0800 -1.2500 0.6630 H 1 UNK 0.0657 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF00958_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3680 -1.1830 -0.0510 C.ar 1 UNK 0.0363 2 C1 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1384 3 C2 -0.0070 1.1730 0.3450 C.ar 1 UNK 0.0321 4 C3 -1.3130 1.4420 -0.0650 C.ar 1 UNK -0.0266 5 C4 -2.1460 0.3990 -0.4680 C.ar 1 UNK -0.0488 6 C5 -1.6730 -0.9140 -0.4610 C.ar 1 UNK -0.0055 7 C6 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0305 8 C7 2.7280 0.6190 0.5430 C.3 1 UNK 0.2525 9 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.4714 10 H -3.1780 0.5970 -0.7930 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 10 1 9 5 6 ar 10 8 9 1 @MOLECULE FDBF00959_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0830 -0.3310 1.7550 C.3 1 UNK 0.0004 2 C1 -0.2530 -0.1510 1.1170 C.ar 1 UNK -0.0204 3 C2 -0.8910 -1.2360 0.5170 C.ar 1 UNK 0.0325 4 C3 -2.1410 -1.0670 -0.0800 C.ar 1 UNK 0.1414 5 C4 -2.7510 0.1870 -0.0770 C.ar 1 UNK 0.0737 6 C5 -2.1130 1.2720 0.5230 C.ar 1 UNK 0.1414 7 C6 -0.8640 1.1030 1.1200 C.ar 1 UNK 0.0325 8 O -2.6990 2.5020 0.5330 O.3 1 UNK -0.4713 9 C7 -2.4120 3.3650 -0.5660 C.3 1 UNK 0.2525 10 O1 -2.7530 -2.1360 -0.6620 O.3 1 UNK -0.4713 11 C8 -3.6090 -2.9220 0.1640 C.3 1 UNK 0.2525 12 H 1.9300 -0.1650 1.0730 H 1 UNK 0.0361 @BOND 1 1 12 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 8 1 10 6 7 ar 11 8 9 1 12 10 11 1 @MOLECULE FDBF00959_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0830 -0.3310 1.7550 C.3 1 UNK 0.0312 2 C1 -0.2530 -0.1510 1.1170 C.ar 1 UNK -0.0159 3 C2 -0.8910 -1.2360 0.5170 C.ar 1 UNK 0.0322 4 C3 -2.1410 -1.0670 -0.0800 C.ar 1 UNK 0.1335 5 C4 -2.7510 0.1870 -0.0770 C.ar 1 UNK 0.0231 6 C5 -2.1130 1.2720 0.5230 C.ar 1 UNK 0.1335 7 C6 -0.8640 1.1030 1.1200 C.ar 1 UNK 0.0322 8 O -2.6990 2.5020 0.5330 O.3 1 UNK -0.4719 9 C7 -2.4120 3.3650 -0.5660 C.3 1 UNK 0.2524 10 O1 -2.7530 -2.1360 -0.6620 O.3 1 UNK -0.4719 11 C8 -3.6090 -2.9220 0.1640 C.3 1 UNK 0.2524 12 H -3.7370 0.3200 -0.5480 H 1 UNK 0.0691 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 12 1 8 5 6 ar 9 6 8 1 10 6 7 ar 11 8 9 1 12 10 11 1 @MOLECULE FDBF00960_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0830 -0.3310 1.7550 C.3 1 UNK 0.0003 2 C1 -0.2530 -0.1510 1.1170 C.ar 1 UNK -0.0232 3 C2 -0.8910 -1.2360 0.5170 C.ar 1 UNK -0.0013 4 C3 -2.1410 -1.0670 -0.0800 C.ar 1 UNK 0.0397 5 C4 -2.7510 0.1870 -0.0770 C.ar 1 UNK 0.1724 6 C5 -2.1130 1.2720 0.5230 C.ar 1 UNK 0.1721 7 C6 -0.8640 1.1030 1.1200 C.ar 1 UNK 0.0355 8 O -3.9730 0.3510 -0.6610 O.3 1 UNK -0.4684 9 C7 -4.0700 0.0560 -2.0520 C.3 1 UNK 0.2526 10 O1 -2.6990 2.5020 0.5330 O.3 1 UNK -0.4684 11 C8 -2.4120 3.3650 -0.5660 C.3 1 UNK 0.2526 12 H 1.9300 -0.1650 1.0730 H 1 UNK 0.0361 @BOND 1 1 12 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 10 1 10 6 7 ar 11 8 9 1 12 10 11 1 @MOLECULE FDBF00960_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0830 -0.3310 1.7550 C.3 1 UNK 0.0311 2 C1 -0.2530 -0.1510 1.1170 C.ar 1 UNK -0.0192 3 C2 -0.8910 -1.2360 0.5170 C.ar 1 UNK -0.0094 4 C3 -2.1410 -1.0670 -0.0800 C.ar 1 UNK -0.0082 5 C4 -2.7510 0.1870 -0.0770 C.ar 1 UNK 0.1646 6 C5 -2.1130 1.2720 0.5230 C.ar 1 UNK 0.1715 7 C6 -0.8640 1.1030 1.1200 C.ar 1 UNK 0.0358 8 O -3.9730 0.3510 -0.6610 O.3 1 UNK -0.4690 9 C7 -4.0700 0.0560 -2.0520 C.3 1 UNK 0.2526 10 O1 -2.6990 2.5020 0.5330 O.3 1 UNK -0.4684 11 C8 -2.4120 3.3650 -0.5660 C.3 1 UNK 0.2526 12 H -2.6350 -1.9300 -0.5500 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 12 1 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 10 1 10 6 7 ar 11 8 9 1 12 10 11 1 @MOLECULE FDBF00960_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3010 2.4750 -0.5220 O.3 1 UNK -0.4684 2 C -1.4090 2.2670 -1.4070 C.3 1 UNK 0.2526 3 O1 1.8770 2.6800 1.1800 O.3 1 UNK -0.4769 4 C1 1.9080 -0.9560 0.4550 C.ar 1 UNK -0.0186 5 C2 2.2550 0.2850 0.9930 C.ar 1 UNK 0.0358 6 C3 1.5230 1.4310 0.6630 C.ar 1 UNK 0.1714 7 C4 0.4240 1.3270 -0.1950 C.ar 1 UNK 0.1723 8 C5 0.0640 0.0780 -0.7130 C.ar 1 UNK 0.0397 9 C6 0.8010 -1.0630 -0.3900 C.ar 1 UNK -0.0009 10 C7 2.7400 -2.1870 0.7910 C.3 1 UNK 0.0311 11 C8 3.0760 2.7210 1.9670 C.3 1 UNK 0.1807 12 H 3.9630 2.5240 1.3470 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 7 1 3 3 6 1 4 3 11 1 5 4 9 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 11 12 1 @MOLECULE FDBF00960_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2260 1.1840 1.1380 C.3 1 UNK 0.0305 2 C1 0.1810 0.9000 0.6830 C.ar 1 UNK -0.0265 3 C2 0.6050 -0.4070 0.4870 C.ar 1 UNK -0.0118 4 C3 1.9110 -0.6510 0.0640 C.ar 1 UNK 0.1643 5 C4 2.7830 0.4150 -0.1580 C.ar 1 UNK 0.1718 6 C5 2.3480 1.7250 0.0430 C.ar 1 UNK 0.0397 7 C6 1.0420 1.9690 0.4650 C.ar 1 UNK -0.0015 8 O 4.0620 0.1900 -0.5690 O.3 1 UNK -0.4684 9 C7 4.8880 1.3350 -0.7730 C.3 1 UNK 0.2526 10 O1 2.3390 -1.9320 -0.1300 O.3 1 UNK -0.4690 11 C8 1.6410 -2.7060 -1.1020 C.3 1 UNK 0.2526 12 H -0.0800 -1.2500 0.6630 H 1 UNK 0.0658 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 4 10 1 8 5 8 1 9 5 6 ar 10 6 7 ar 11 8 9 1 12 10 11 1 @MOLECULE FDBF00961_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0830 -0.3310 1.7550 C.3 1 UNK 0.0004 2 C1 -0.2530 -0.1510 1.1170 C.ar 1 UNK -0.0202 3 C2 -0.8910 -1.2360 0.5170 C.ar 1 UNK 0.0357 4 C3 -2.1410 -1.0670 -0.0800 C.ar 1 UNK 0.1751 5 C4 -2.7510 0.1870 -0.0770 C.ar 1 UNK 0.2060 6 C5 -2.1130 1.2720 0.5230 C.ar 1 UNK 0.1751 7 C6 -0.8640 1.1030 1.1200 C.ar 1 UNK 0.0357 8 O -3.9730 0.3510 -0.6610 O.3 1 UNK -0.4654 9 C7 -4.0700 0.0560 -2.0520 C.3 1 UNK 0.2528 10 O1 -2.6990 2.5020 0.5330 O.3 1 UNK -0.4683 11 C8 -2.4120 3.3650 -0.5660 C.3 1 UNK 0.2526 12 O2 -2.7530 -2.1360 -0.6620 O.3 1 UNK -0.4683 13 C9 -3.6090 -2.9220 0.1640 C.3 1 UNK 0.2526 14 H 1.9300 -0.1650 1.0730 H 1 UNK 0.0361 @BOND 1 1 14 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 8 1 9 5 6 ar 10 6 10 1 11 6 7 ar 12 8 9 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF00962_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1300 2.7220 1.0080 O.3 1 UNK -0.2176 2 C 2.7790 1.9930 -0.1570 C.3 1 UNK 0.2142 3 F 0.3740 -1.9970 -1.0750 F 1 UNK -0.1992 4 C1 1.1980 -1.3520 -0.2320 C.3 1 UNK 0.3143 5 F1 1.9990 -2.2750 0.3510 F 1 UNK -0.1992 6 C2 2.0170 -0.2990 -0.9310 C.3 1 UNK 0.2440 7 O1 3.1400 -0.8400 -1.5940 O.3 1 UNK -0.2145 8 C3 2.4220 0.5730 0.2420 C.3 1 UNK 0.1835 9 O2 1.2820 0.5880 1.1210 O.3 1 UNK -0.3517 10 C4 0.4690 -0.5670 0.8390 C.3 1 UNK 0.1575 11 H -0.5230 -0.2200 0.5150 H 1 UNK 0.0685 @BOND 1 1 2 1 2 2 8 1 3 3 4 1 4 4 6 1 5 4 5 1 6 4 10 1 7 6 7 1 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF00963_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.3740 -1.9970 -1.0750 F 1 UNK -0.1992 2 C 1.1980 -1.3520 -0.2320 C.3 1 UNK 0.3143 3 F1 1.9990 -2.2750 0.3510 F 1 UNK -0.1992 4 C1 2.0170 -0.2990 -0.9310 C.3 1 UNK 0.2439 5 O 3.1400 -0.8400 -1.5940 O.3 1 UNK -0.2145 6 C2 2.4220 0.5730 0.2420 C.3 1 UNK 0.1804 7 O1 1.2820 0.5880 1.1210 O.3 1 UNK -0.3518 8 C3 0.4690 -0.5670 0.8390 C.3 1 UNK 0.1575 9 H -0.5230 -0.2200 0.5150 H 1 UNK 0.0685 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 2 8 1 5 4 5 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF00963_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.3740 -1.9970 -1.0750 F 1 UNK -0.1988 2 C 1.1980 -1.3520 -0.2320 C.3 1 UNK 0.3201 3 F1 1.9990 -2.2750 0.3510 F 1 UNK -0.1988 4 C1 2.0170 -0.2990 -0.9310 C.3 1 UNK 0.2379 5 O 3.1400 -0.8400 -1.5940 O.3 1 UNK -0.2149 6 C2 2.4220 0.5730 0.2420 C.3 1 UNK 0.1300 7 O1 1.2820 0.5880 1.1210 O.3 1 UNK -0.3519 8 C3 0.4690 -0.5670 0.8390 C.3 1 UNK 0.2108 9 H 2.6810 1.6020 -0.0470 H 1 UNK 0.0656 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 2 8 1 5 4 5 1 6 4 6 1 7 6 9 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF00964_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4290 2.4290 -0.7250 O.3 1 UNK -0.2227 2 C -3.3400 1.0420 -1.0450 C.3 1 UNK 0.1582 3 C1 -3.5540 0.2170 0.2320 C.3 1 UNK 0.0814 4 C2 -2.1600 0.1440 0.8250 C.2 1 UNK -0.0438 5 C3 -1.1300 0.6070 -0.1830 C.3 1 UNK -0.0013 6 C4 -1.9210 0.7050 -1.4960 C.3 1 UNK 0.0331 7 C5 -1.9010 -0.2170 2.0890 C.2 1 UNK -0.0093 8 O1 -4.1530 -1.9010 1.1290 O.3 1 UNK -0.2200 9 C6 -4.1110 -1.1710 -0.0750 C.3 1 UNK 0.1886 10 H -0.2300 -0.0200 -0.2610 H 1 UNK 0.0359 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 5 1 7 4 7 2 8 5 6 1 9 5 10 1 10 8 9 1 @MOLECULE FDBF00965_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4290 2.4290 -0.7250 O.3 1 UNK -0.2228 2 C -3.3400 1.0420 -1.0450 C.3 1 UNK 0.1560 3 C1 -3.5540 0.2170 0.2320 C.3 1 UNK 0.0546 4 C2 -2.1600 0.1440 0.8250 C.2 1 UNK -0.0459 5 C3 -1.1300 0.6070 -0.1830 C.3 1 UNK -0.0014 6 C4 -1.9210 0.7050 -1.4960 C.3 1 UNK 0.0330 7 C5 -1.9010 -0.2170 2.0890 C.2 1 UNK -0.0094 8 H -0.2300 -0.0200 -0.2610 H 1 UNK 0.0359 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 2 7 5 6 1 8 5 8 1 @MOLECULE FDBF00965_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4290 2.4290 -0.7250 O.3 1 UNK -0.2231 2 C -3.3400 1.0420 -1.0450 C.3 1 UNK 0.1520 3 C1 -3.5540 0.2170 0.2320 C.3 1 UNK 0.0266 4 C2 -2.1600 0.1440 0.8250 C.2 1 UNK -0.0460 5 C3 -1.1300 0.6070 -0.1830 C.3 1 UNK 0.0244 6 C4 -1.9210 0.7050 -1.4960 C.3 1 UNK 0.0372 7 C5 -1.9010 -0.2170 2.0890 C.2 1 UNK -0.0094 8 H -3.9550 -0.7830 0.0110 H 1 UNK 0.0383 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 4 7 2 8 5 6 1 @MOLECULE FDBF00965_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0790 -10.0750 0.3980 C.3 1 UNK 0.1863 2 O 7.8490 -10.3810 -0.2640 O.3 1 UNK -0.2201 3 C1 12.2930 -11.2990 0.5520 C.3 1 UNK -0.0002 4 C2 11.1160 -11.0340 1.5160 C.3 1 UNK 0.0070 5 C3 9.8170 -11.3800 0.7540 C.3 1 UNK 0.0547 6 C4 10.3170 -12.0230 -0.5050 C.2 1 UNK -0.0287 7 C5 11.6440 -11.9810 -0.6140 C.2 1 UNK -0.0352 8 H 12.7460 -10.3490 0.2310 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 5 1 3 3 7 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 2 @MOLECULE FDBF00966_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.1830 -6.1200 -1.9250 O.3 1 UNK -0.2801 2 C 9.2410 -5.4580 -1.1460 C.ar 1 UNK 0.2627 3 C1 8.9150 -5.9530 0.1200 C.ar 1 UNK 0.1799 4 C2 7.9710 -5.2790 0.9020 C.ar 1 UNK 0.0321 5 C3 7.3480 -4.1250 0.4230 C.ar 1 UNK -0.0388 6 C4 7.6750 -3.6450 -0.8470 C.ar 1 UNK 0.0321 7 C5 8.6260 -4.3020 -1.6330 C.ar 1 UNK 0.1799 8 O1 9.5370 -7.1130 0.5860 O.3 1 UNK -0.4681 9 C6 9.1050 -7.5590 1.8780 C.3 1 UNK 0.2526 10 O2 8.9680 -3.8180 -2.8980 O.3 1 UNK -0.4681 11 C7 8.3200 -2.5960 -3.2750 C.3 1 UNK 0.2526 12 H 6.6090 -3.6150 1.0590 H 1 UNK 0.0632 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 12 1 9 6 7 ar 10 7 10 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF00968_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.6490 1.8390 0.5710 Cl 1 UNK -0.0870 2 C -5.0290 0.2010 0.3090 C.3 1 UNK 0.2353 3 Cl1 -6.1220 -0.7380 -0.7210 Cl 1 UNK -0.0870 4 O -3.5740 0.8390 -1.5010 O.2 1 UNK -0.2709 5 C1 -3.6980 0.3100 -0.3980 C.2 1 UNK 0.2685 6 N -2.6660 -0.2480 0.3340 N.am 1 UNK -0.2318 7 H -1.6280 -0.2580 -0.0320 H 1 UNK 0.1729 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 4 5 2 5 5 6 am 6 6 7 1 @MOLECULE FDBF00969_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2970 -0.2610 -0.1480 C.3 1 UNK 0.0897 2 Cl -5.6490 1.8390 0.5710 Cl 1 UNK -0.0870 3 C1 -5.0290 0.2010 0.3090 C.3 1 UNK 0.2355 4 Cl1 -6.1220 -0.7380 -0.7210 Cl 1 UNK -0.0870 5 O -3.5740 0.8390 -1.5010 O.2 1 UNK -0.2706 6 C2 -3.6980 0.3100 -0.3980 C.2 1 UNK 0.2716 7 N -2.6660 -0.2480 0.3340 N.am 1 UNK -0.2080 8 H -0.6050 -0.1950 0.7040 H 1 UNK 0.0558 @BOND 1 1 7 1 2 1 8 1 3 2 3 1 4 3 4 1 5 3 6 1 6 5 6 2 7 6 7 am @MOLECULE FDBF00969_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.1230 0.9030 -1.2450 Cl 1 UNK -0.0870 2 C -3.2160 -0.1690 -0.1510 C.3 1 UNK 0.2338 3 Cl1 -3.8500 -0.0460 1.4980 Cl 1 UNK -0.0870 4 O -1.5030 1.4840 -0.2750 O.2 1 UNK -0.2724 5 C1 -1.7670 0.2860 -0.1340 C.2 1 UNK 0.2530 6 N -0.7460 -0.7170 0.0200 N.am 1 UNK -0.3006 7 C2 -1.1910 -2.1350 0.1830 C.3 1 UNK 0.1107 8 H 0.3210 -0.4500 0.0180 H 1 UNK 0.1496 @BOND 1 1 2 1 2 2 5 1 3 2 3 1 4 4 5 2 5 5 6 am 6 6 8 1 7 6 7 1 @MOLECULE FDBF00970_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2970 -0.2610 -0.1480 C.3 1 UNK 0.1067 2 Cl -5.6490 1.8390 0.5710 Cl 1 UNK -0.0870 3 C1 -5.0290 0.2010 0.3090 C.3 1 UNK 0.2355 4 Cl1 -6.1220 -0.7380 -0.7210 Cl 1 UNK -0.0870 5 O -0.6460 0.9860 1.8310 O.3 1 UNK -0.2189 6 C2 -0.3260 -0.1680 1.0480 C.3 1 UNK 0.1993 7 O1 -3.5740 0.8390 -1.5010 O.2 1 UNK -0.2706 8 C3 -3.6980 0.3100 -0.3980 C.2 1 UNK 0.2716 9 N -2.6660 -0.2480 0.3340 N.am 1 UNK -0.2067 10 H -1.1430 -1.1450 -0.7860 H 1 UNK 0.0571 @BOND 1 1 10 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 4 1 6 3 8 1 7 5 6 1 8 7 8 2 9 8 9 am @MOLECULE FDBF00970_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2970 -0.2610 -0.1480 C.3 1 UNK 0.1436 2 Cl -5.6490 1.8390 0.5710 Cl 1 UNK -0.0870 3 C1 -5.0290 0.2010 0.3090 C.3 1 UNK 0.2356 4 Cl1 -6.1220 -0.7380 -0.7210 Cl 1 UNK -0.0870 5 O -0.6460 0.9860 1.8310 O.3 1 UNK -0.2258 6 C2 -0.3260 -0.1680 1.0480 C.3 1 UNK 0.1523 7 O1 -3.5740 0.8390 -1.5010 O.2 1 UNK -0.2706 8 C3 -3.6980 0.3100 -0.3980 C.2 1 UNK 0.2719 9 N -2.6660 -0.2480 0.3340 N.am 1 UNK -0.2010 10 H 0.7310 -0.0770 0.7580 H 1 UNK 0.0680 @BOND 1 1 9 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 8 1 6 5 6 1 7 6 10 1 8 7 8 2 9 8 9 am @MOLECULE FDBF00972_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2523 2 C 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0358 3 C1 1.9290 -0.3250 0.0320 C.ar 1 UNK 0.0268 4 C2 3.2250 -0.8270 0.0330 C.ar 1 UNK 0.1941 5 C3 3.4780 -2.0880 -0.4960 C.ar 1 UNK 0.0623 6 C4 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.1014 7 C5 1.6340 1.0250 0.5940 C.3 1 UNK 0.0353 8 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.2868 9 H -0.1050 -0.7610 -0.5280 H 1 UNK 0.0834 @BOND 1 1 6 ar 2 1 2 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 4 8 1 9 5 6 ar @MOLECULE FDBF00972_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.5057 2 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2424 3 C -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0976 4 C1 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0310 5 C2 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1327 6 C3 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0569 7 C4 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1020 8 C5 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0358 9 H -4.8890 -0.3240 -0.1710 H 1 UNK 0.2922 @BOND 1 1 9 1 2 1 5 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00973_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2485 2 C 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0548 3 C1 1.9290 -0.3250 0.0320 C.ar 1 UNK -0.0160 4 C2 3.2250 -0.8270 0.0330 C.ar 1 UNK -0.0463 5 C3 3.4780 -2.0880 -0.4960 C.ar 1 UNK 0.0120 6 C4 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.0978 7 C5 1.6340 1.0250 0.5940 C.3 1 UNK 0.0316 8 C6 -0.4850 -0.6310 -0.5370 C.3 1 UNK 0.0517 9 H 4.0580 -0.2400 0.4480 H 1 UNK 0.0628 @BOND 1 1 6 ar 2 1 2 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 4 9 1 9 5 6 ar @MOLECULE FDBF00973_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6890 -0.6330 0.5660 C.3 1 UNK 0.0194 2 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2488 3 C1 -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0508 4 C2 -1.7050 -0.5610 -0.1430 C.ar 1 UNK -0.0086 5 C3 -2.9590 -1.1620 -0.1690 C.ar 1 UNK -0.0015 6 C4 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0203 7 C5 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.0984 8 C6 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0323 9 H 1.3060 -0.9410 -0.2910 H 1 UNK 0.0377 @BOND 1 1 9 1 2 1 3 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF00975_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2486 2 C 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0538 3 C1 1.9290 -0.3250 0.0320 C.ar 1 UNK 0.0303 4 C2 3.2250 -0.8270 0.0330 C.ar 1 UNK 0.1944 5 C3 3.4780 -2.0880 -0.4960 C.ar 1 UNK 0.0623 6 C4 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.1017 7 C5 1.6340 1.0250 0.5940 C.3 1 UNK 0.0356 8 C6 -0.4850 -0.6310 -0.5370 C.3 1 UNK 0.0195 9 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.2868 10 H -1.0320 -0.9160 0.3740 H 1 UNK 0.0377 @BOND 1 1 6 ar 2 1 2 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 4 9 1 9 5 6 ar 10 8 10 1 @MOLECULE FDBF00975_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.5057 2 C 0.6890 -0.6330 0.5660 C.3 1 UNK 0.0519 3 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2483 4 C1 -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0583 5 C2 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0254 6 C3 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1323 7 C4 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0569 8 C5 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1015 9 C6 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0354 10 H -4.8890 -0.3240 -0.1710 H 1 UNK 0.2922 @BOND 1 1 10 1 2 1 6 1 3 2 4 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF00977_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2476 2 C 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0678 3 C1 1.9290 -0.3250 0.0320 C.ar 1 UNK -0.0150 4 C2 3.2250 -0.8270 0.0330 C.ar 1 UNK -0.0463 5 C3 3.4780 -2.0880 -0.4960 C.ar 1 UNK 0.0120 6 C4 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.0978 7 C5 1.6340 1.0250 0.5940 C.3 1 UNK 0.0317 8 C6 -0.4850 -0.6310 -0.5370 C.3 1 UNK 0.1354 9 S -1.3870 -1.1000 0.9640 S.3 1 UNK 0.0500 10 O -1.5800 -2.5910 0.9120 O.3 1 UNK -0.1485 11 H 4.0580 -0.2400 0.4480 H 1 UNK 0.0628 @BOND 1 1 6 ar 2 1 2 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 4 11 1 9 5 6 ar 10 8 9 1 11 9 10 1 @MOLECULE FDBF00977_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2473 2 C 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0702 3 C1 1.9290 -0.3250 0.0320 C.ar 1 UNK 0.0315 4 C2 3.2250 -0.8270 0.0330 C.ar 1 UNK 0.1944 5 C3 3.4780 -2.0880 -0.4960 C.ar 1 UNK 0.0623 6 C4 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.1017 7 C5 1.6340 1.0250 0.5940 C.3 1 UNK 0.0357 8 C6 -0.4850 -0.6310 -0.5370 C.3 1 UNK 0.1194 9 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.2868 10 S -1.3870 -1.1000 0.9640 S.3 1 UNK -0.0414 11 O1 -1.5800 -2.5910 0.9120 O.3 1 UNK -0.1643 12 H -2.3540 -0.6440 0.7030 H 1 UNK 0.1245 @BOND 1 1 6 ar 2 1 2 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 4 9 1 9 5 6 ar 10 8 10 1 11 10 12 1 12 10 11 1 @MOLECULE FDBF00977_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.7080 -1.1420 -0.8490 S.3 1 UNK -0.0414 2 O 1.9470 -2.6320 -0.7110 O.3 1 UNK -0.1643 3 C 0.6890 -0.6330 0.5660 C.3 1 UNK 0.1193 4 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2476 5 C1 -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0672 6 C2 -1.7050 -0.5610 -0.1430 C.ar 1 UNK -0.0074 7 C3 -2.9590 -1.1620 -0.1690 C.ar 1 UNK -0.0015 8 C4 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0203 9 C5 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.0985 10 C6 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0323 11 H 2.6430 -0.6100 -0.6180 H 1 UNK 0.1245 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 3 5 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF00977_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4717 2 S 1.7080 -1.1420 -0.8490 S.3 1 UNK -0.0414 3 O1 1.9470 -2.6320 -0.7110 O.3 1 UNK -0.1643 4 C 0.6890 -0.6330 0.5660 C.3 1 UNK 0.1194 5 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2473 6 C1 -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0701 7 C2 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0266 8 C3 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1374 9 C4 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0572 10 C5 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1016 11 C6 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0355 12 C7 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.2525 13 H 2.6430 -0.6100 -0.6180 H 1 UNK 0.1245 @BOND 1 1 8 1 2 1 12 1 3 2 3 1 4 2 13 1 5 2 4 1 6 4 6 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF00978_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3250 0.2260 -0.3400 C.3 1 UNK 0.1805 2 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2424 3 C1 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0976 4 C2 1.9290 -0.3250 0.0320 C.ar 1 UNK 0.0312 5 C3 3.2250 -0.8270 0.0330 C.ar 1 UNK 0.1371 6 C4 3.4780 -2.0880 -0.4960 C.ar 1 UNK 0.0572 7 C5 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.1020 8 C6 1.6340 1.0250 0.5940 C.3 1 UNK 0.0359 9 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.4801 10 H 5.7790 1.1760 -0.0220 H 1 UNK 0.0811 @BOND 1 1 10 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 5 9 1 10 6 7 ar @MOLECULE FDBF00978_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4717 2 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2523 3 C -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0356 4 C1 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0219 5 C2 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1371 6 C3 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0572 7 C4 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1012 8 C5 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0351 9 C6 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.2525 10 H 0.3220 -0.7930 0.5490 H 1 UNK 0.0834 @BOND 1 1 5 1 2 1 9 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 10 1 7 4 8 1 8 4 5 ar 9 5 6 ar 10 6 7 ar @MOLECULE FDBF00979_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3250 0.2260 -0.3400 C.3 1 UNK 0.1805 2 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2483 3 C1 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0583 4 C2 1.9290 -0.3250 0.0320 C.ar 1 UNK 0.0257 5 C3 3.2250 -0.8270 0.0330 C.ar 1 UNK 0.1367 6 C4 3.4780 -2.0880 -0.4960 C.ar 1 UNK 0.0572 7 C5 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.1015 8 C6 1.6340 1.0250 0.5940 C.3 1 UNK 0.0355 9 C7 -0.4850 -0.6310 -0.5370 C.3 1 UNK 0.0519 10 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.4801 11 H 5.7790 1.1760 -0.0220 H 1 UNK 0.0811 @BOND 1 1 11 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 4 8 1 9 5 6 ar 10 5 10 1 11 6 7 ar @MOLECULE FDBF00979_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4717 2 C 0.6890 -0.6330 0.5660 C.3 1 UNK 0.0195 3 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2486 4 C1 -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0537 5 C2 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0254 6 C3 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1374 7 C4 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0572 8 C5 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1015 9 C6 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0354 10 C7 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.2525 11 H 1.3060 -0.9410 -0.2910 H 1 UNK 0.0377 @BOND 1 1 6 1 2 1 10 1 3 2 11 1 4 2 4 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 9 1 9 5 6 ar 10 6 7 ar 11 7 8 ar @MOLECULE FDBF00980_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3250 0.2260 -0.3400 C.3 1 UNK 0.3081 2 N 1.1340 -2.3470 -1.0290 N.ar 1 UNK -0.2523 3 C1 0.9340 -1.1200 -0.5060 C.ar 1 UNK 0.0356 4 C2 1.9290 -0.3250 0.0320 C.ar 1 UNK 0.0219 5 C3 3.2250 -0.8270 0.0330 C.ar 1 UNK 0.1373 6 C4 3.4780 -2.0880 -0.4960 C.ar 1 UNK 0.0572 7 C5 2.4070 -2.8010 -1.0100 C.ar 1 UNK 0.1012 8 C6 1.6340 1.0250 0.5940 C.3 1 UNK 0.0351 9 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.4668 10 F 5.0310 2.5200 0.0810 F 1 UNK -0.1663 11 C7 5.9470 1.5270 0.0960 C.3 1 UNK 0.4380 12 F1 6.9570 1.8860 -0.7250 F 1 UNK -0.1663 13 F2 6.4370 1.4400 1.3510 F 1 UNK -0.1663 14 H -0.1050 -0.7610 -0.5280 H 1 UNK 0.0834 @BOND 1 1 11 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 3 14 1 6 3 4 ar 7 4 5 ar 8 4 8 1 9 5 6 ar 10 5 9 1 11 6 7 ar 12 10 11 1 13 11 12 1 14 11 13 1 @MOLECULE FDBF00981_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4310 -0.0270 -0.1050 C.3 1 UNK 0.0462 2 N -0.0120 0.2810 -0.2750 N.3 1 UNK -0.2727 3 C1 0.5000 1.0540 0.8630 C.3 1 UNK 0.0768 4 C2 1.9460 1.5010 0.5960 C.3 1 UNK 0.0431 5 C3 2.8010 0.3950 0.0440 C.2 1 UNK -0.0279 6 C4 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0133 7 C5 0.7700 -0.9520 -0.4650 C.3 1 UNK 0.0983 8 H -1.8180 -0.5370 -0.9990 H 1 UNK 0.0495 @BOND 1 1 8 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 2 8 6 7 1 @MOLECULE FDBF00981_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4310 -0.0270 -0.1050 C.3 1 UNK 0.0899 2 N -0.0120 0.2810 -0.2750 N.3 1 UNK -0.2675 3 C1 0.5000 1.0540 0.8630 C.3 1 UNK 0.0765 4 C2 1.9460 1.5010 0.5960 C.3 1 UNK 0.0349 5 C3 2.8010 0.3950 0.0440 C.2 1 UNK -0.0687 6 C4 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0213 7 C5 0.7700 -0.9520 -0.4650 C.3 1 UNK 0.0980 8 H 3.8910 0.5490 0.0570 H 1 UNK 0.0582 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 2 7 5 8 1 8 6 7 1 @MOLECULE FDBF00982_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0120 0.2810 -0.2750 N.3 1 UNK -0.2934 2 C 0.5000 1.0540 0.8630 C.3 1 UNK 0.0751 3 C1 1.9460 1.5010 0.5960 C.3 1 UNK 0.0611 4 C2 2.8010 0.3950 0.0440 C.2 1 UNK 0.0441 5 C3 2.2580 -0.7370 -0.4280 C.2 1 UNK 0.0042 6 C4 0.7700 -0.9520 -0.4650 C.3 1 UNK 0.0965 7 O 4.3270 2.9590 -0.1810 O.2 1 UNK -0.2441 8 C5 4.8240 1.8480 -0.0530 C.ar 1 UNK 0.3538 9 N1 4.1530 0.5860 0.0600 N.ar 1 UNK -0.2614 10 C6 5.1270 -0.4220 0.1910 C.ar 1 UNK 0.0856 11 C7 6.3830 0.1810 0.1620 C.ar 1 UNK 0.1022 12 N2 6.2150 1.5560 0.0150 N.ar 1 UNK -0.1905 13 C8 7.5540 -0.5370 0.2680 C.ar 1 UNK 0.0207 14 C9 7.4360 -1.9210 0.4080 C.ar 1 UNK 0.0016 15 C10 6.1700 -2.5410 0.4380 C.ar 1 UNK 0.0016 16 C11 4.9950 -1.7890 0.3290 C.ar 1 UNK 0.0192 17 H -1.0800 0.0490 -0.1470 H 1 UNK 0.1236 @BOND 1 1 6 1 2 1 17 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 2 7 4 9 1 8 5 6 1 9 7 8 2 10 8 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 16 ar 15 11 12 ar 16 11 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF00983_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0520 1.2290 -1.5920 O.2 1 UNK -0.2957 2 C -4.3520 0.1440 -1.0990 C.2 1 UNK 0.1514 3 F -9.2010 -0.3480 1.6250 F 1 UNK -0.2042 4 C1 -8.0380 -0.2300 0.9720 C.ar 1 UNK 0.1401 5 C2 -7.5020 -1.3270 0.2980 C.ar 1 UNK 0.0297 6 C3 -6.2900 -1.2040 -0.3820 C.ar 1 UNK 0.0048 7 C4 -5.6460 0.0130 -0.3700 C.ar 1 UNK 0.0310 8 C5 -6.1500 1.1130 0.2860 C.ar 1 UNK 0.0048 9 C6 -7.3620 0.9910 0.9660 C.ar 1 UNK 0.0297 10 H -3.7050 -0.7410 -1.1880 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 10 1 3 2 7 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF00984_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4310 -0.0270 -0.1050 C.3 1 UNK 0.0462 2 N -0.0120 0.2810 -0.2750 N.3 1 UNK -0.2726 3 C1 0.5000 1.0540 0.8630 C.3 1 UNK 0.0784 4 C2 1.9460 1.5010 0.5960 C.3 1 UNK 0.0613 5 C3 2.8010 0.3950 0.0440 C.2 1 UNK 0.0442 6 C4 2.2580 -0.7370 -0.4280 C.2 1 UNK 0.0045 7 C5 0.7700 -0.9520 -0.4650 C.3 1 UNK 0.0998 8 O 4.3270 2.9590 -0.1810 O.2 1 UNK -0.2441 9 C6 4.8240 1.8480 -0.0530 C.ar 1 UNK 0.3538 10 N1 4.1530 0.5860 0.0600 N.ar 1 UNK -0.2614 11 C7 5.1270 -0.4220 0.1910 C.ar 1 UNK 0.0856 12 C8 6.3830 0.1810 0.1620 C.ar 1 UNK 0.1022 13 N2 6.2150 1.5560 0.0150 N.ar 1 UNK -0.1905 14 C9 7.5540 -0.5370 0.2680 C.ar 1 UNK 0.0207 15 C10 7.4360 -1.9210 0.4080 C.ar 1 UNK 0.0016 16 C11 6.1700 -2.5410 0.4380 C.ar 1 UNK 0.0016 17 C12 4.9950 -1.7890 0.3290 C.ar 1 UNK 0.0192 18 H -1.8180 -0.5370 -0.9990 H 1 UNK 0.0495 @BOND 1 1 18 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 2 8 5 10 1 9 6 7 1 10 8 9 2 11 9 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 17 ar 16 12 13 ar 17 12 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF00984_H_2 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9600 -1.2250 1.6710 O.2 1 UNK -0.2670 2 C 1.0360 -1.2230 0.8600 C.ar 1 UNK 0.2638 3 N 0.3930 -2.3860 0.4390 N.ar 1 UNK -0.2741 4 C1 -0.9710 -2.4420 0.0960 C.ar 1 UNK 0.3343 5 O1 -1.5970 -3.5030 0.2020 O.2 1 UNK -0.2461 6 N1 -1.5650 -1.2030 -0.2640 N.ar 1 UNK -0.2604 7 C2 -0.8020 -0.0260 -0.4240 C.ar 1 UNK 0.0748 8 C3 0.4910 0.0360 0.2530 C.ar 1 UNK 0.0893 9 C4 1.2350 1.1760 0.2980 C.ar 1 UNK 0.0845 10 N2 0.7400 2.3120 -0.3660 N.ar 1 UNK -0.2922 11 C5 -0.4140 2.3000 -1.1470 C.ar 1 UNK 0.2583 12 O2 -0.8340 3.2780 -1.7690 O.2 1 UNK -0.2673 13 C6 -1.1800 1.0110 -1.2090 C.ar 1 UNK 0.0507 14 C7 -2.2900 1.0280 -2.2320 C.3 1 UNK 0.0376 15 C8 1.4910 3.5680 -0.2790 C.3 1 UNK 0.1336 16 C9 -3.0160 -1.1850 -0.3000 C.ar 1 UNK 0.0682 17 C10 -3.6940 -0.0530 0.1250 C.ar 1 UNK 0.0177 18 C11 -5.0880 -0.0360 0.0900 C.ar 1 UNK 0.0015 19 C12 -5.7870 -1.1520 -0.3690 C.ar 1 UNK 0.0001 20 C13 -5.0930 -2.2850 -0.7930 C.ar 1 UNK 0.0015 21 C14 -3.6990 -2.3010 -0.7580 C.ar 1 UNK 0.0177 22 H 0.8960 -3.3400 0.6540 H 1 UNK 0.1735 @BOND 1 1 2 2 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 3 22 1 6 4 6 ar 7 4 5 2 8 6 7 ar 9 6 16 1 10 7 13 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 10 15 1 16 11 12 2 17 11 13 ar 18 13 14 1 19 16 21 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar @MOLECULE FDBF00984_H_3 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9600 -1.2250 1.6710 O.2 1 UNK -0.2650 2 C 1.0360 -1.2230 0.8600 C.ar 1 UNK 0.2852 3 N 0.3930 -2.3860 0.4390 N.ar 1 UNK -0.1528 4 C1 -0.9710 -2.4420 0.0960 C.ar 1 UNK 0.3566 5 O1 -1.5970 -3.5030 0.2020 O.2 1 UNK -0.2440 6 N1 -1.5650 -1.2030 -0.2640 N.ar 1 UNK -0.2589 7 C2 -0.8020 -0.0260 -0.4240 C.ar 1 UNK 0.0742 8 C3 0.4910 0.0360 0.2530 C.ar 1 UNK 0.0819 9 C4 1.2350 1.1760 0.2980 C.ar 1 UNK 0.0232 10 N2 0.7400 2.3120 -0.3660 N.ar 1 UNK -0.3007 11 C5 -0.4140 2.3000 -1.1470 C.ar 1 UNK 0.2578 12 O2 -0.8340 3.2780 -1.7690 O.2 1 UNK -0.2673 13 C6 -1.1800 1.0110 -1.2090 C.ar 1 UNK 0.0506 14 C7 -2.2900 1.0280 -2.2320 C.3 1 UNK 0.0376 15 C8 1.4910 3.5680 -0.2790 C.3 1 UNK 0.1329 16 C9 -3.0160 -1.1850 -0.3000 C.ar 1 UNK 0.0683 17 C10 -3.6940 -0.0530 0.1250 C.ar 1 UNK 0.0177 18 C11 -5.0880 -0.0360 0.0900 C.ar 1 UNK 0.0015 19 C12 -5.7870 -1.1520 -0.3690 C.ar 1 UNK 0.0001 20 C13 -5.0930 -2.2850 -0.7930 C.ar 1 UNK 0.0015 21 C14 -3.6990 -2.3010 -0.7580 C.ar 1 UNK 0.0177 22 H 2.2060 1.2280 0.8120 H 1 UNK 0.0819 @BOND 1 1 2 2 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 6 ar 6 4 5 2 7 6 7 ar 8 6 16 1 9 7 13 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 22 1 14 10 11 ar 15 10 15 1 16 11 12 2 17 11 13 ar 18 13 14 1 19 16 21 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar @MOLECULE FDBF00984_H_4 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9600 -1.2250 1.6710 O.2 1 UNK -0.2650 2 C 1.0360 -1.2230 0.8600 C.ar 1 UNK 0.2858 3 N 0.3930 -2.3860 0.4390 N.ar 1 UNK -0.1528 4 C1 -0.9710 -2.4420 0.0960 C.ar 1 UNK 0.3566 5 O1 -1.5970 -3.5030 0.2020 O.2 1 UNK -0.2440 6 N1 -1.5650 -1.2030 -0.2640 N.ar 1 UNK -0.2589 7 C2 -0.8020 -0.0260 -0.4240 C.ar 1 UNK 0.0749 8 C3 0.4910 0.0360 0.2530 C.ar 1 UNK 0.0913 9 C4 1.2350 1.1760 0.2980 C.ar 1 UNK 0.0846 10 N2 0.7400 2.3120 -0.3660 N.ar 1 UNK -0.2922 11 C5 -0.4140 2.3000 -1.1470 C.ar 1 UNK 0.2583 12 O2 -0.8340 3.2780 -1.7690 O.2 1 UNK -0.2673 13 C6 -1.1800 1.0110 -1.2090 C.ar 1 UNK 0.0507 14 C7 -2.2900 1.0280 -2.2320 C.3 1 UNK 0.0376 15 C8 1.4910 3.5680 -0.2790 C.3 1 UNK 0.1336 16 C9 -3.0160 -1.1850 -0.3000 C.ar 1 UNK 0.0677 17 C10 -3.6940 -0.0530 0.1250 C.ar 1 UNK 0.0093 18 C11 -5.0880 -0.0360 0.0900 C.ar 1 UNK -0.0436 19 C12 -5.7870 -1.1520 -0.3690 C.ar 1 UNK -0.0082 20 C13 -5.0930 -2.2850 -0.7930 C.ar 1 UNK 0.0009 21 C14 -3.6990 -2.3010 -0.7580 C.ar 1 UNK 0.0176 22 H -5.6360 0.8570 0.4240 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 6 ar 6 4 5 2 7 6 7 ar 8 6 16 1 9 7 13 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 15 1 15 11 12 2 16 11 13 ar 17 13 14 1 18 16 21 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 18 22 1 23 19 20 ar 24 20 21 ar @MOLECULE FDBF00985_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK 0.0431 2 O -4.0520 1.2290 -1.5920 O.2 1 UNK -0.2917 3 C1 -4.3520 0.1440 -1.0990 C.2 1 UNK 0.1688 4 F -9.2010 -0.3480 1.6250 F 1 UNK -0.2042 5 C2 -8.0380 -0.2300 0.9720 C.ar 1 UNK 0.1401 6 C3 -7.5020 -1.3270 0.2980 C.ar 1 UNK 0.0297 7 C4 -6.2900 -1.2040 -0.3820 C.ar 1 UNK 0.0051 8 C5 -5.6460 0.0130 -0.3700 C.ar 1 UNK 0.0345 9 C6 -6.1500 1.1130 0.2860 C.ar 1 UNK 0.0051 10 C7 -7.3620 0.9910 0.9660 C.ar 1 UNK 0.0297 11 H -2.3890 -0.8340 -1.3130 H 1 UNK 0.0395 @BOND 1 1 11 1 2 1 3 1 3 2 3 2 4 3 8 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF00985_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6490 2.3430 1.0940 O.2 1 UNK -0.2917 2 C -1.4930 1.3650 0.3670 C.2 1 UNK 0.1688 3 F -5.7480 -2.1730 -0.3730 F 1 UNK -0.2042 4 C1 -4.7270 -1.3250 -0.1950 C.ar 1 UNK 0.1401 5 C2 -3.4130 -1.7860 -0.2790 C.ar 1 UNK 0.0297 6 C3 -2.3500 -0.9020 -0.0940 C.ar 1 UNK 0.0051 7 C4 -2.6290 0.4200 0.1690 C.ar 1 UNK 0.0345 8 C5 -3.9140 0.9050 0.2580 C.ar 1 UNK 0.0051 9 C6 -4.9780 0.0210 0.0730 C.ar 1 UNK 0.0297 10 C7 -0.1830 1.0930 -0.3600 C.3 1 UNK 0.0431 11 H 0.5820 1.8630 -0.1830 H 1 UNK 0.0395 @BOND 1 1 2 2 2 2 10 1 3 2 7 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF00986_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9700 -0.7370 -1.3480 C.3 1 UNK -0.0090 2 C1 -1.4310 -0.0270 -0.1050 C.3 1 UNK 0.0679 3 N -0.0120 0.2810 -0.2750 N.3 1 UNK -0.2690 4 C2 0.5000 1.0540 0.8630 C.3 1 UNK 0.0770 5 C3 1.9460 1.5010 0.5960 C.3 1 UNK 0.0431 6 C4 2.8010 0.3950 0.0440 C.2 1 UNK -0.0279 7 C5 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0133 8 C6 0.7700 -0.9520 -0.4650 C.3 1 UNK 0.0985 9 H -3.0380 -0.9840 -1.2580 H 1 UNK 0.0327 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 2 9 7 8 1 @MOLECULE FDBF00986_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9700 -0.7370 -1.3480 C.3 1 UNK 0.0188 2 C1 -1.4310 -0.0270 -0.1050 C.3 1 UNK 0.0724 3 N -0.0120 0.2810 -0.2750 N.3 1 UNK -0.2687 4 C2 0.5000 1.0540 0.8630 C.3 1 UNK 0.0764 5 C3 1.9460 1.5010 0.5960 C.3 1 UNK 0.0349 6 C4 2.8010 0.3950 0.0440 C.2 1 UNK -0.0687 7 C5 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0213 8 C6 0.7700 -0.9520 -0.4650 C.3 1 UNK 0.0979 9 H 3.8910 0.5490 0.0570 H 1 UNK 0.0582 @BOND 1 1 2 1 2 2 3 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 6 9 1 9 7 8 1 @MOLECULE FDBF00987_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9700 -0.7370 -1.3480 C.3 1 UNK -0.0090 2 C1 -1.4310 -0.0270 -0.1050 C.3 1 UNK 0.0679 3 N -0.0120 0.2810 -0.2750 N.3 1 UNK -0.2689 4 C2 0.5000 1.0540 0.8630 C.3 1 UNK 0.0786 5 C3 1.9460 1.5010 0.5960 C.3 1 UNK 0.0613 6 C4 2.8010 0.3950 0.0440 C.2 1 UNK 0.0442 7 C5 2.2580 -0.7370 -0.4280 C.2 1 UNK 0.0045 8 C6 0.7700 -0.9520 -0.4650 C.3 1 UNK 0.1000 9 O 4.3270 2.9590 -0.1810 O.2 1 UNK -0.2441 10 C7 4.8240 1.8480 -0.0530 C.ar 1 UNK 0.3538 11 N1 4.1530 0.5860 0.0600 N.ar 1 UNK -0.2614 12 C8 5.1270 -0.4220 0.1910 C.ar 1 UNK 0.0856 13 C9 6.3830 0.1810 0.1620 C.ar 1 UNK 0.1022 14 N2 6.2150 1.5560 0.0150 N.ar 1 UNK -0.1905 15 C10 7.5540 -0.5370 0.2680 C.ar 1 UNK 0.0207 16 C11 7.4360 -1.9210 0.4080 C.ar 1 UNK 0.0016 17 C12 6.1700 -2.5410 0.4380 C.ar 1 UNK 0.0016 18 C13 4.9950 -1.7890 0.3290 C.ar 1 UNK 0.0192 19 H -3.0380 -0.9840 -1.2580 H 1 UNK 0.0327 @BOND 1 1 19 1 2 1 2 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 2 9 6 11 1 10 7 8 1 11 9 10 2 12 10 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 18 ar 17 13 14 ar 18 13 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF00988_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK 0.0719 2 C1 -1.9700 -0.7370 -1.3480 C.3 1 UNK 0.0037 3 C2 -1.4310 -0.0270 -0.1050 C.3 1 UNK -0.0259 4 O -4.0520 1.2290 -1.5920 O.2 1 UNK -0.2883 5 C3 -4.3520 0.1440 -1.0990 C.2 1 UNK 0.2074 6 H -0.3630 0.2050 -0.2330 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 6 1 5 4 5 2 @MOLECULE FDBF00988_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK 0.0603 2 C1 -1.9700 -0.7370 -1.3480 C.3 1 UNK 0.0074 3 C2 -1.4310 -0.0270 -0.1050 C.3 1 UNK 0.0004 4 O -4.0520 1.2290 -1.5920 O.2 1 UNK -0.3004 5 C3 -4.3520 0.1440 -1.0990 C.2 1 UNK 0.1290 6 H -5.3070 0.0470 -0.5610 H 1 UNK 0.1033 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 4 5 2 5 5 6 1 @MOLECULE FDBF00989_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK 0.0646 2 C1 -1.9700 -0.7370 -1.3480 C.3 1 UNK -0.0183 3 O -4.0520 1.2290 -1.5920 O.2 1 UNK -0.2913 4 C2 -4.3520 0.1440 -1.0990 C.2 1 UNK 0.1727 5 F -9.2010 -0.3480 1.6250 F 1 UNK -0.2042 6 C3 -8.0380 -0.2300 0.9720 C.ar 1 UNK 0.1401 7 C4 -7.5020 -1.3270 0.2980 C.ar 1 UNK 0.0297 8 C5 -6.2900 -1.2040 -0.3820 C.ar 1 UNK 0.0051 9 C6 -5.6460 0.0130 -0.3700 C.ar 1 UNK 0.0348 10 C7 -6.1500 1.1130 0.2860 C.ar 1 UNK 0.0051 11 C8 -7.3620 0.9910 0.9660 C.ar 1 UNK 0.0297 12 H -1.5820 -0.2270 -0.4540 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 4 1 3 2 12 1 4 3 4 2 5 4 9 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF00990_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK -0.0250 2 C1 -1.9700 -0.7370 -1.3480 C.3 1 UNK 0.0128 3 C2 -1.4310 -0.0270 -0.1050 C.3 1 UNK 0.0721 4 N -0.0120 0.2810 -0.2750 N.3 1 UNK -0.2687 5 C3 0.5000 1.0540 0.8630 C.3 1 UNK 0.0771 6 C4 1.9460 1.5010 0.5960 C.3 1 UNK 0.0431 7 C5 2.8010 0.3950 0.0440 C.2 1 UNK -0.0279 8 C6 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0133 9 C7 0.7700 -0.9520 -0.4650 C.3 1 UNK 0.0986 10 H -4.1040 -0.1950 -1.1330 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 2 10 8 9 1 @MOLECULE FDBF00990_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK 0.0015 2 C1 -1.9700 -0.7370 -1.3480 C.3 1 UNK 0.0173 3 C2 -1.4310 -0.0270 -0.1050 C.3 1 UNK 0.0724 4 N -0.0120 0.2810 -0.2750 N.3 1 UNK -0.2687 5 C3 0.5000 1.0540 0.8630 C.3 1 UNK 0.0764 6 C4 1.9460 1.5010 0.5960 C.3 1 UNK 0.0349 7 C5 2.8010 0.3950 0.0440 C.2 1 UNK -0.0687 8 C6 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0213 9 C7 0.7700 -0.9520 -0.4650 C.3 1 UNK 0.0979 10 H 3.8910 0.5490 0.0570 H 1 UNK 0.0582 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 10 1 10 8 9 1 @MOLECULE FDBF00991_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK -0.0250 2 C1 -1.9700 -0.7370 -1.3480 C.3 1 UNK 0.0128 3 C2 -1.4310 -0.0270 -0.1050 C.3 1 UNK 0.0721 4 N -0.0120 0.2810 -0.2750 N.3 1 UNK -0.2686 5 C3 0.5000 1.0540 0.8630 C.3 1 UNK 0.0786 6 C4 1.9460 1.5010 0.5960 C.3 1 UNK 0.0613 7 C5 2.8010 0.3950 0.0440 C.2 1 UNK 0.0442 8 C6 2.2580 -0.7370 -0.4280 C.2 1 UNK 0.0045 9 C7 0.7700 -0.9520 -0.4650 C.3 1 UNK 0.1000 10 O 4.3270 2.9590 -0.1810 O.2 1 UNK -0.2441 11 C8 4.8240 1.8480 -0.0530 C.ar 1 UNK 0.3538 12 N1 4.1530 0.5860 0.0600 N.ar 1 UNK -0.2614 13 C9 5.1270 -0.4220 0.1910 C.ar 1 UNK 0.0856 14 C10 6.3830 0.1810 0.1620 C.ar 1 UNK 0.1022 15 N2 6.2150 1.5560 0.0150 N.ar 1 UNK -0.1905 16 C11 7.5540 -0.5370 0.2680 C.ar 1 UNK 0.0207 17 C12 7.4360 -1.9210 0.4080 C.ar 1 UNK 0.0016 18 C13 6.1700 -2.5410 0.4380 C.ar 1 UNK 0.0016 19 C14 4.9950 -1.7890 0.3290 C.ar 1 UNK 0.0192 20 H -4.1040 -0.1950 -1.1330 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 20 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 2 10 7 12 1 11 8 9 1 12 10 11 2 13 11 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 19 ar 18 14 15 ar 19 14 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar @MOLECULE FDBF00992_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3270 2.9590 -0.1810 O.2 1 UNK -0.2447 2 C 4.8240 1.8480 -0.0530 C.ar 1 UNK 0.3469 3 N 4.1530 0.5860 0.0600 N.ar 1 UNK -0.3039 4 C1 5.1270 -0.4220 0.1910 C.ar 1 UNK 0.0780 5 C2 6.3830 0.1810 0.1620 C.ar 1 UNK 0.1016 6 N1 6.2150 1.5560 0.0150 N.ar 1 UNK -0.1910 7 C3 7.5540 -0.5370 0.2680 C.ar 1 UNK 0.0207 8 C4 7.4360 -1.9210 0.4080 C.ar 1 UNK 0.0016 9 C5 6.1700 -2.5410 0.4380 C.ar 1 UNK 0.0016 10 C6 4.9950 -1.7890 0.3290 C.ar 1 UNK 0.0186 11 H 3.0640 0.4320 0.0470 H 1 UNK 0.1705 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 5 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF00993_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0120 0.2810 -0.2750 N.3 1 UNK -0.2935 2 C 0.5000 1.0540 0.8630 C.3 1 UNK 0.0735 3 C1 1.9460 1.5010 0.5960 C.3 1 UNK 0.0428 4 C2 2.8010 0.3950 0.0440 C.2 1 UNK -0.0279 5 C3 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0136 6 C4 0.7700 -0.9520 -0.4650 C.3 1 UNK 0.0950 7 H -1.0800 0.0490 -0.1470 H 1 UNK 0.1236 @BOND 1 1 6 1 2 1 7 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 2 7 5 6 1 @MOLECULE FDBF00993_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0120 0.2810 -0.2750 N.3 1 UNK -0.2130 2 C 0.5000 1.0540 0.8630 C.3 1 UNK 0.0931 3 C1 1.9460 1.5010 0.5960 C.3 1 UNK 0.0364 4 C2 2.8010 0.3950 0.0440 C.2 1 UNK -0.0687 5 C3 2.2580 -0.7370 -0.4280 C.2 1 UNK -0.0199 6 C4 0.7700 -0.9520 -0.4650 C.3 1 UNK 0.1138 7 H 3.8910 0.5490 0.0570 H 1 UNK 0.0582 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 2 6 4 7 1 7 5 6 1 @MOLECULE FDBF00995_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0100 0.2810 -4.4360 O.3 1 UNK -0.2177 2 C -0.6920 0.5060 -3.2250 C.3 1 UNK 0.2114 3 O1 0.0290 -1.6370 -2.3670 O.3 1 UNK -0.3575 4 C1 -0.1410 -2.2570 -1.0770 C.3 1 UNK 0.1241 5 C2 -1.5990 -2.0500 -0.6970 C.3 1 UNK 0.1774 6 O2 -2.3960 -3.0610 -1.3060 O.3 1 UNK -0.2208 7 C3 -1.8850 -0.7090 -1.3420 C.3 1 UNK 0.0673 8 C4 -1.1280 -0.8310 -2.6540 C.3 1 UNK 0.1503 9 H 0.4990 -1.7690 -0.3280 H 1 UNK 0.0654 @BOND 1 1 2 1 2 2 8 1 3 3 8 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 7 1 8 5 6 1 9 7 8 1 @MOLECULE FDBF00995_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0100 0.2810 -4.4360 O.3 1 UNK -0.2177 2 C -0.6920 0.5060 -3.2250 C.3 1 UNK 0.2111 3 O1 0.0290 -1.6370 -2.3670 O.3 1 UNK -0.3511 4 C1 -0.1410 -2.2570 -1.0770 C.3 1 UNK 0.1746 5 C2 -1.5990 -2.0500 -0.6970 C.3 1 UNK 0.1799 6 O2 -2.3960 -3.0610 -1.3060 O.3 1 UNK -0.2207 7 C3 -1.8850 -0.7090 -1.3420 C.3 1 UNK 0.0406 8 C4 -1.1280 -0.8310 -2.6540 C.3 1 UNK 0.1467 9 H -2.9570 -0.5190 -1.5000 H 1 UNK 0.0366 @BOND 1 1 2 1 2 2 8 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF00996_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8000 0.0060 -0.9620 O.3 1 UNK -0.3576 2 C -1.4460 -1.2220 -0.3010 C.3 1 UNK 0.0965 3 C1 -2.1460 -1.2090 1.0500 C.3 1 UNK 0.0607 4 C2 -3.4150 -0.4530 0.7290 C.3 1 UNK 0.1835 5 O1 -4.3420 -1.3600 0.1350 O.3 1 UNK -0.2204 6 C3 -2.9600 0.5660 -0.3110 C.3 1 UNK 0.1744 7 H -0.3520 -1.3150 -0.2430 H 1 UNK 0.0629 @BOND 1 1 6 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 @MOLECULE FDBF00996_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8000 0.0060 -0.9620 O.3 1 UNK -0.3577 2 C -1.4460 -1.2220 -0.3010 C.3 1 UNK 0.1444 3 C1 -2.1460 -1.2090 1.0500 C.3 1 UNK 0.0671 4 C2 -3.4150 -0.4530 0.7290 C.3 1 UNK 0.1774 5 O1 -4.3420 -1.3600 0.1350 O.3 1 UNK -0.2208 6 C3 -2.9600 0.5660 -0.3110 C.3 1 UNK 0.1241 7 H -2.6680 1.5270 0.1370 H 1 UNK 0.0654 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF00996_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0290 -1.6370 -2.3670 O.3 1 UNK -0.3577 2 C -0.1410 -2.2570 -1.0770 C.3 1 UNK 0.1241 3 C1 -1.5990 -2.0500 -0.6970 C.3 1 UNK 0.1774 4 O1 -2.3960 -3.0610 -1.3060 O.3 1 UNK -0.2208 5 C2 -1.8850 -0.7090 -1.3420 C.3 1 UNK 0.0671 6 C3 -1.1280 -0.8310 -2.6540 C.3 1 UNK 0.1444 7 H 0.4990 -1.7690 -0.3280 H 1 UNK 0.0654 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 5 1 6 3 4 1 7 5 6 1 @MOLECULE FDBF00996_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0290 -1.6370 -2.3670 O.3 1 UNK -0.3513 2 C -0.1410 -2.2570 -1.0770 C.3 1 UNK 0.1746 3 C1 -1.5990 -2.0500 -0.6970 C.3 1 UNK 0.1798 4 O1 -2.3960 -3.0610 -1.3060 O.3 1 UNK -0.2207 5 C2 -1.8850 -0.7090 -1.3420 C.3 1 UNK 0.0404 6 C3 -1.1280 -0.8310 -2.6540 C.3 1 UNK 0.1406 7 H -2.9570 -0.5190 -1.5000 H 1 UNK 0.0366 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF00996_H_5 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5970 0.1930 -0.9750 O.3 1 UNK -0.3576 2 C 0.9360 -0.8920 -0.3100 C.3 1 UNK 0.0965 3 C1 1.6300 -1.0880 1.0280 C.3 1 UNK 0.0607 4 C2 3.0350 -0.6230 0.7270 C.3 1 UNK 0.1835 5 O1 3.7370 -1.6880 0.0910 O.3 1 UNK -0.2204 6 C3 2.8130 0.5080 -0.2680 C.3 1 UNK 0.1744 7 H -0.1350 -0.6610 -0.2090 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 6 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 @MOLECULE FDBF00996_H_6 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9500 -2.5340 -0.2450 O.3 1 UNK -0.3818 2 O1 -5.3720 -4.2780 0.3040 O.3 1 UNK -0.3511 3 C -3.9790 -4.5460 0.5420 C.3 1 UNK 0.1712 4 C1 -3.3420 -3.2280 0.9340 C.3 1 UNK 0.1425 5 C2 -4.4860 -2.5060 1.6030 C.3 1 UNK 0.0639 6 C3 -5.6740 -2.9590 0.7790 C.3 1 UNK 0.1449 7 H -1.8910 -2.2510 -0.3290 H 1 UNK 0.2104 @BOND 1 1 7 1 2 1 4 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF00998_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1580 -0.9260 0.2210 N.3 1 UNK -0.2715 2 C 2.6720 -0.2510 -0.9870 C.3 1 UNK 0.0724 3 C1 1.2870 -0.7730 -1.3790 C.3 1 UNK 0.0239 4 C2 0.2340 -0.5660 -0.2570 C.3 1 UNK 0.0737 5 C3 0.8300 -1.2030 1.0280 C.3 1 UNK 0.0239 6 C4 2.2470 -0.7110 1.3510 C.3 1 UNK 0.0724 7 C5 4.5080 -0.4730 0.5560 C.3 1 UNK 0.0896 8 O -1.9230 -1.2580 0.3730 O.3 1 UNK -0.4487 9 C6 -0.9860 -1.3900 -0.6080 C.2 1 UNK 0.3123 10 O1 -1.0900 -2.0620 -1.6260 O.2 1 UNK -0.2505 11 C7 -3.1370 -1.9880 0.1670 C.3 1 UNK 0.2085 12 C8 -4.0670 -1.7390 1.3350 C.3 1 UNK 0.0513 13 H -0.0880 0.4820 -0.1710 H 1 UNK 0.0426 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 9 1 7 4 13 1 8 4 5 1 9 5 6 1 10 8 9 1 11 8 11 1 12 9 10 2 13 11 12 1 @MOLECULE FDBF00998_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7110 -0.8270 0.3010 N.3 1 UNK -0.2766 2 C 0.1640 0.1120 -0.6820 C.3 1 UNK 0.0724 3 C1 -1.2940 -0.2290 -1.0120 C.3 1 UNK 0.0284 4 C2 -2.2160 -0.2610 0.2330 C.3 1 UNK 0.1018 5 C3 -1.5310 -1.1370 1.3130 C.3 1 UNK 0.0284 6 C4 -0.0580 -0.7790 1.5480 C.3 1 UNK 0.0724 7 O -2.9510 1.9320 -0.2040 O.3 1 UNK -0.4485 8 C5 -2.3440 1.1610 0.7430 C.2 1 UNK 0.3165 9 O1 -1.9540 1.5320 1.8420 O.2 1 UNK -0.2501 10 C6 -3.1370 3.3060 0.1490 C.3 1 UNK 0.2086 11 C7 -3.8170 4.0220 -0.9980 C.3 1 UNK 0.0513 12 C8 2.1220 -0.5380 0.5580 C.3 1 UNK 0.0459 13 H 2.7120 -0.6050 -0.3680 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 12 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 1 9 7 10 1 10 7 8 1 11 8 9 2 12 10 11 1 13 12 13 1 @MOLECULE FDBF00998_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.1060 1.6420 0.9230 O.3 1 UNK -0.4485 2 C 4.5330 1.7200 -0.3110 C.2 1 UNK 0.3165 3 O1 4.8450 2.4900 -1.2090 O.2 1 UNK -0.2501 4 C1 6.1760 2.5610 1.1640 C.3 1 UNK 0.2086 5 C2 6.7020 2.3490 2.5680 C.3 1 UNK 0.0513 6 N 0.4890 0.5670 -0.9420 N.3 1 UNK -0.2766 7 C3 1.4500 0.0860 -1.9400 C.3 1 UNK 0.0724 8 C4 2.7770 0.8430 -1.8230 C.3 1 UNK 0.0284 9 C5 3.4250 0.6950 -0.4210 C.3 1 UNK 0.1018 10 C6 2.3430 1.1150 0.6100 C.3 1 UNK 0.0284 11 C7 1.0040 0.3890 0.4200 C.3 1 UNK 0.0724 12 C8 -0.7970 -0.1110 -1.0980 C.3 1 UNK 0.0459 13 H -1.5990 0.4970 -0.6520 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 9 1 5 4 5 1 6 6 7 1 7 6 12 1 8 6 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 12 13 1 @MOLECULE FDBF00999_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.7150 -1.1450 -1.6280 O.2 1 UNK -0.2666 2 C -5.1660 -0.4480 -0.7710 C.2 1 UNK 0.2838 3 N -3.7740 -0.4870 -0.5560 N.am 1 UNK -0.2707 4 C1 -2.9720 0.6450 -0.0770 C.3 1 UNK 0.1109 5 C2 -1.5370 0.6030 -0.6020 C.3 1 UNK 0.0904 6 N1 -0.8970 -0.6700 -0.2590 N.3 1 UNK -0.2946 7 C3 -1.7510 -1.8500 -0.0920 C.3 1 UNK 0.0904 8 C4 -3.0380 -1.7000 -0.9020 C.3 1 UNK 0.1109 9 O1 -5.4960 0.7230 1.3050 O.2 1 UNK -0.4458 10 C5 -5.9520 0.4630 0.0570 C.ar 1 UNK 0.1987 11 C6 -7.1160 1.1360 -0.1980 C.ar 1 UNK 0.0455 12 C7 -7.4030 1.8680 0.9790 C.ar 1 UNK 0.0440 13 C8 -6.3880 1.5830 1.8630 C.ar 1 UNK 0.1798 14 H 0.1940 -0.7420 -0.1370 H 1 UNK 0.1233 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 14 1 9 6 7 1 10 7 8 1 11 9 10 ar 12 9 13 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01000_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0190 1.9220 -0.0530 O.2 1 UNK -0.2793 2 C 2.6550 0.7540 0.1070 C.2 1 UNK 0.2038 3 N 1.3330 0.3680 0.3160 N.am 1 UNK -0.2791 4 C1 0.2740 1.3800 0.3570 C.3 1 UNK 0.1146 5 C2 -0.8760 1.0040 -0.5740 C.3 1 UNK 0.1153 6 N1 -1.3320 -0.3670 -0.3070 N.am 1 UNK -0.2688 7 C3 -0.2720 -1.3790 -0.3480 C.3 1 UNK 0.1153 8 C4 0.8780 -1.0030 0.5830 C.3 1 UNK 0.1146 9 C5 -2.6540 -0.7530 -0.0960 C.2 1 UNK 0.3030 10 O1 -3.0100 -1.9130 0.1270 O.2 1 UNK -0.2649 11 H 3.4050 -0.0510 0.0840 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 9 am 10 7 8 1 11 9 10 2 @MOLECULE FDBF01000_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.7150 -1.1450 -1.6280 O.2 1 UNK -0.2649 2 C -5.1660 -0.4480 -0.7710 C.2 1 UNK 0.3030 3 N -3.7740 -0.4870 -0.5560 N.am 1 UNK -0.2695 4 C1 -2.9720 0.6450 -0.0770 C.3 1 UNK 0.1109 5 C2 -1.5370 0.6030 -0.6020 C.3 1 UNK 0.0904 6 N1 -0.8970 -0.6700 -0.2590 N.3 1 UNK -0.2946 7 C3 -1.7510 -1.8500 -0.0920 C.3 1 UNK 0.0904 8 C4 -3.0380 -1.7000 -0.9020 C.3 1 UNK 0.1109 9 H 0.1940 -0.7420 -0.1370 H 1 UNK 0.1233 @BOND 1 1 2 2 2 2 3 am 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 9 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01000_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.7150 -1.1450 -1.6280 O.2 1 UNK -0.2793 2 C -5.1660 -0.4480 -0.7710 C.2 1 UNK 0.2038 3 N -3.7740 -0.4870 -0.5560 N.am 1 UNK -0.2797 4 C1 -2.9720 0.6450 -0.0770 C.3 1 UNK 0.1119 5 C2 -1.5370 0.6030 -0.6020 C.3 1 UNK 0.1102 6 N1 -0.8970 -0.6700 -0.2590 N.3 1 UNK -0.2144 7 C3 -1.7510 -1.8500 -0.0920 C.3 1 UNK 0.1102 8 C4 -3.0380 -1.7000 -0.9020 C.3 1 UNK 0.1119 9 H -5.7580 0.2380 -0.1470 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01000_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1540 2.4660 0.8660 O.2 1 UNK -0.2793 2 C -3.6040 1.4050 0.5590 C.2 1 UNK 0.2038 3 N -2.2210 1.2290 0.5010 N.am 1 UNK -0.2797 4 C1 -1.5690 -0.0310 0.1370 C.3 1 UNK 0.1119 5 C2 -0.1290 -0.1210 0.6420 C.3 1 UNK 0.1102 6 N1 0.6510 1.0360 0.1970 N.3 1 UNK -0.2144 7 C3 -0.0510 2.3050 -0.0140 C.3 1 UNK 0.1102 8 C4 -1.3380 2.3520 0.8050 C.3 1 UNK 0.1119 9 H -4.2170 0.5250 0.3160 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01001_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.4960 0.7230 1.3050 O.2 1 UNK -0.4586 2 C -5.9520 0.4630 0.0570 C.ar 1 UNK 0.1011 3 C1 -7.1160 1.1360 -0.1980 C.ar 1 UNK 0.0320 4 C2 -7.4030 1.8680 0.9790 C.ar 1 UNK 0.0431 5 C3 -6.3880 1.5830 1.8630 C.ar 1 UNK 0.1787 6 H -5.3600 -0.2230 -0.5660 H 1 UNK 0.1036 @BOND 1 1 2 ar 2 1 5 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar @MOLECULE FDBF01003_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5390 0.1730 0.5220 C.3 1 UNK 0.0385 2 O 5.5330 0.2650 -0.8430 O.2 1 UNK -0.2964 3 C1 5.0160 0.4150 0.2630 C.2 1 UNK 0.1469 4 C2 5.8350 0.8530 1.4500 C.3 1 UNK 0.0719 5 H 2.9850 -0.1160 -0.3830 H 1 UNK 0.0392 @BOND 1 1 5 1 2 1 3 1 3 2 3 2 4 3 4 1 @MOLECULE FDBF01003_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5530 1.4280 -0.8790 C.3 1 UNK 0.0385 2 O -0.3970 2.7480 -0.5620 O.2 1 UNK -0.2964 3 C1 0.1370 1.6590 -0.4350 C.2 1 UNK 0.1469 4 C2 -0.5960 0.4950 0.1670 C.3 1 UNK 0.0719 5 H 2.1850 1.2020 -0.0070 H 1 UNK 0.0392 @BOND 1 1 3 1 2 1 5 1 3 2 3 2 4 3 4 1 @MOLECULE FDBF01007_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4500 -0.1750 0.0480 C.ar 1 UNK 0.0308 2 C1 2.0820 1.0190 -0.5100 C.ar 1 UNK 0.0025 3 C2 3.0280 2.0440 -0.5490 C.ar 1 UNK 0.0001 4 C3 4.3050 1.8340 -0.0290 C.ar 1 UNK 0.0000 5 C4 4.6360 0.6010 0.5310 C.ar 1 UNK 0.0001 6 C5 3.6910 -0.4240 0.5710 C.ar 1 UNK 0.0025 7 O 1.8160 -2.3540 0.6130 O.2 1 UNK -0.2957 8 C6 1.4280 -1.2830 0.0910 C.2 1 UNK 0.1514 9 H 0.4060 -1.1770 -0.3030 H 1 UNK 0.1082 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 1 @MOLECULE FDBF01007_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9450 -0.7890 1.7660 C.ar 1 UNK -0.0451 2 C1 -1.2550 -0.9880 0.5760 C.ar 1 UNK -0.0082 3 C2 0.1120 -0.7170 0.5160 C.ar 1 UNK 0.0027 4 C3 0.7800 -0.2490 1.6480 C.ar 1 UNK 0.0422 5 C4 0.0810 -0.0520 2.8390 C.ar 1 UNK 0.0027 6 C5 -1.2860 -0.3230 2.8980 C.ar 1 UNK -0.0082 7 O 2.7780 0.4370 2.6090 O.2 1 UNK -0.2831 8 C6 2.2050 0.0330 1.5850 C.2 1 UNK 0.2342 9 H -3.0220 -1.0040 1.8140 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 7 8 2 @MOLECULE FDBF01007_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3670 2.1310 0.9800 O.2 1 UNK -0.2957 2 C -2.9250 1.1210 0.4250 C.2 1 UNK 0.1514 3 C1 -3.8900 0.0260 0.1530 C.ar 1 UNK 0.0308 4 C2 -3.4390 -1.1220 -0.4660 C.ar 1 UNK 0.0025 5 C3 -4.3450 -2.1510 -0.7230 C.ar 1 UNK 0.0001 6 C4 -5.6830 -2.0090 -0.3550 C.ar 1 UNK 0.0000 7 C5 -6.1150 -0.8380 0.2700 C.ar 1 UNK 0.0001 8 C6 -5.2080 0.1900 0.5260 C.ar 1 UNK 0.0025 9 H -1.8660 1.0120 0.1470 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 9 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01007_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6050 1.7490 1.7880 O.2 1 UNK -0.2831 2 C -1.3980 1.0620 0.7770 C.2 1 UNK 0.2341 3 C1 2.1960 0.6220 -0.1860 C.ar 1 UNK -0.0450 4 C2 0.9730 0.4540 0.4630 C.ar 1 UNK -0.0050 5 C3 -0.0870 1.2420 0.0820 C.ar 1 UNK 0.0416 6 C4 0.0050 2.1890 -0.9110 C.ar 1 UNK 0.0032 7 C5 1.2280 2.3570 -1.5600 C.ar 1 UNK -0.0005 8 C6 2.3240 1.5740 -1.1980 C.ar 1 UNK -0.0083 9 H 3.0600 0.0040 0.0990 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 5 1 3 3 8 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01011_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1850 -0.2710 -0.4640 C.2 1 UNK -0.0251 2 C1 6.4050 -0.0920 -0.9800 C.2 1 UNK -0.0049 3 N 1.5650 0.1240 -0.7440 N.3 1 UNK -0.2774 4 C2 1.6690 -0.4430 0.6270 C.3 1 UNK 0.0353 5 C3 2.7670 0.2700 1.4450 C.3 1 UNK 0.0121 6 C4 3.4830 1.3040 0.5550 C.3 1 UNK 0.0078 7 C5 4.0190 0.6340 -0.7320 C.3 1 UNK 0.0381 8 C6 2.8600 -0.1150 -1.4290 C.3 1 UNK 0.0761 9 C7 2.4070 2.3160 0.1180 C.3 1 UNK 0.0177 10 C8 1.3270 1.5840 -0.6950 C.3 1 UNK 0.0718 11 H 0.7030 -0.4420 1.1530 H 1 UNK 0.0484 @BOND 1 1 2 2 2 1 7 1 3 3 8 1 4 3 10 1 5 3 4 1 6 4 11 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 9 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF01011_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.7070 0.6120 1.2360 C.3 1 UNK 0.0353 2 C1 6.0960 -0.4860 2.1360 C.3 1 UNK 0.0121 3 C2 5.8220 -1.7430 1.2840 C.3 1 UNK 0.0078 4 C3 4.8780 -1.3360 0.1320 C.3 1 UNK 0.0177 5 C4 5.5400 -0.2170 -0.7040 C.3 1 UNK 0.0718 6 N 6.8640 0.1240 -0.1490 N.3 1 UNK -0.2774 7 C5 7.7390 -1.0640 -0.2060 C.3 1 UNK 0.0761 8 C6 7.1710 -2.1930 0.6840 C.3 1 UNK 0.0381 9 C7 7.0030 -3.4470 -0.1230 C.2 1 UNK -0.0251 10 C8 7.6230 -4.5760 0.2280 C.2 1 UNK -0.0049 11 H 7.6720 0.9440 1.6450 H 1 UNK 0.0484 @BOND 1 1 6 1 2 1 11 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 2 @MOLECULE FDBF01012_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4880 -1.0290 2.6460 O.3 1 UNK -0.2229 2 C 0.3240 -0.4410 1.3590 C.3 1 UNK 0.1531 3 O1 -3.6520 2.6470 0.2900 O.3 1 UNK -0.4714 4 C1 -4.8940 3.1690 -0.1810 C.3 1 UNK 0.2525 5 N -2.6110 -2.6690 -0.8150 N.ar 1 UNK -0.2439 6 C2 -2.8450 -1.3730 -0.5350 C.ar 1 UNK 0.0813 7 C3 -1.9180 -0.5850 0.1790 C.ar 1 UNK 0.0188 8 C4 -0.7330 -1.1950 0.5930 C.ar 1 UNK 0.0068 9 C5 -0.4800 -2.5250 0.3110 C.ar 1 UNK 0.0185 10 C6 -1.4470 -3.2140 -0.3920 C.ar 1 UNK 0.0986 11 C7 -2.1950 0.7650 0.4530 C.ar 1 UNK 0.0381 12 C8 -3.3880 1.3400 0.0230 C.ar 1 UNK 0.1388 13 C9 -4.3060 0.5700 -0.6800 C.ar 1 UNK 0.0384 14 C10 -4.0300 -0.7720 -0.9530 C.ar 1 UNK 0.0222 15 H 1.2900 -0.4430 0.8330 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 8 1 3 2 15 1 4 3 4 1 5 3 12 1 6 5 6 ar 7 5 10 ar 8 6 14 ar 9 6 7 ar 10 7 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01016_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2840 -2.9910 -0.6860 C.ar 1 UNK -0.0281 2 C1 3.6120 -4.2080 -0.0880 C.ar 1 UNK 0.0008 3 C2 3.8870 -5.3220 -0.8810 C.ar 1 UNK -0.0023 4 C3 3.8330 -5.2200 -2.2710 C.ar 1 UNK -0.0003 5 C4 3.5050 -4.0040 -2.8690 C.ar 1 UNK -0.0004 6 C5 3.2300 -2.8890 -2.0760 C.ar 1 UNK -0.0048 7 O 4.1010 -3.0960 1.9970 O.3 1 UNK -0.2212 8 C6 3.6760 -4.3410 1.3980 C.3 1 UNK 0.1452 9 C7 4.6880 -5.3950 1.9130 C.3 1 UNK 0.0375 10 C8 2.2810 -4.6620 1.9780 C.3 1 UNK 0.0375 11 C9 2.9830 -1.7730 0.1490 C.3 1 UNK -0.0001 12 H 2.7360 -0.8620 -0.4160 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 11 8 10 1 12 11 12 1 @MOLECULE FDBF01017_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4240 0.4570 1.1290 C.2 1 UNK -0.0089 2 C1 -2.7650 -0.0610 -0.0740 C.2 1 UNK -0.0528 3 C2 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0000 4 C3 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0000 5 C4 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0006 6 C5 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0000 7 C6 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0000 8 C7 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0000 9 H -3.7950 -0.1910 -0.4390 H 1 UNK 0.0624 @BOND 1 1 2 2 2 1 5 1 3 2 9 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01017_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0451 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0089 3 C2 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0077 4 C3 5.6170 0.2830 -0.9940 C.ar 1 UNK -0.0006 5 C4 5.6510 -1.1140 -0.9860 C.ar 1 UNK -0.0000 6 C5 4.7380 -1.8370 -0.2150 C.ar 1 UNK -0.0000 7 C6 3.8000 -1.1500 0.5640 C.ar 1 UNK -0.0000 8 C7 3.7720 0.2460 0.5620 C.ar 1 UNK -0.0006 9 H 5.5940 2.9970 -0.1510 H 1 UNK 0.0630 @BOND 1 1 2 2 2 1 3 1 3 1 9 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01017_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0000 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0000 3 C2 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0000 4 C3 5.6170 0.2830 -0.9940 C.ar 1 UNK -0.0006 5 C4 5.6510 -1.1140 -0.9860 C.ar 1 UNK -0.0083 6 C5 4.7380 -1.8370 -0.2150 C.ar 1 UNK -0.0451 7 C6 3.8000 -1.1500 0.5640 C.ar 1 UNK -0.0083 8 C7 3.7720 0.2460 0.5620 C.ar 1 UNK -0.0006 9 H 4.7690 -2.9370 -0.2290 H 1 UNK 0.0630 @BOND 1 1 2 2 2 1 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01017_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0451 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0089 3 C2 5.9600 3.1920 -0.1100 C.ar 1 UNK -0.0077 4 C3 6.1230 4.5450 -0.4240 C.ar 1 UNK -0.0006 5 C4 7.3600 5.1750 -0.2630 C.ar 1 UNK -0.0000 6 C5 8.4560 4.4490 0.2080 C.ar 1 UNK -0.0000 7 C6 8.3090 3.0940 0.5130 C.ar 1 UNK -0.0000 8 C7 7.0670 2.4740 0.3520 C.ar 1 UNK -0.0006 9 H 4.6570 1.3820 -0.2380 H 1 UNK 0.0630 @BOND 1 1 2 2 2 1 9 1 3 1 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01017_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0089 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0528 3 C2 5.9600 3.1920 -0.1100 C.ar 1 UNK -0.0006 4 C3 6.1230 4.5450 -0.4240 C.ar 1 UNK -0.0000 5 C4 7.3600 5.1750 -0.2630 C.ar 1 UNK -0.0000 6 C5 8.4560 4.4490 0.2080 C.ar 1 UNK -0.0000 7 C6 8.3090 3.0940 0.5130 C.ar 1 UNK -0.0000 8 C7 7.0670 2.4740 0.3520 C.ar 1 UNK -0.0000 9 H 3.4300 4.2470 -0.3270 H 1 UNK 0.0624 @BOND 1 1 2 2 2 1 3 1 3 2 9 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01017_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0960 1.0490 -0.1290 C.ar 1 UNK -0.0451 2 C1 0.2000 0.5390 -0.0690 C.ar 1 UNK -0.0083 3 C2 1.2940 1.3950 -0.1980 C.ar 1 UNK -0.0006 4 C3 1.0900 2.7620 -0.3870 C.ar 1 UNK -0.0000 5 C4 -0.2070 3.2730 -0.4470 C.ar 1 UNK -0.0006 6 C5 -1.3000 2.4160 -0.3180 C.ar 1 UNK -0.0083 7 C6 3.7550 1.5940 0.1360 C.2 1 UNK -0.0000 8 C7 2.6460 0.8640 -0.1360 C.2 1 UNK -0.0000 9 H -1.9590 0.3740 -0.0270 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 7 8 2 @MOLECULE FDBF01017_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9840 0.1900 -0.0890 C.2 1 UNK -0.0089 2 C1 -2.3780 -1.1240 0.0090 C.2 1 UNK -0.0528 3 C2 -0.5840 0.5340 -0.2750 C.ar 1 UNK -0.0006 4 C3 -0.0590 0.6500 -1.5620 C.ar 1 UNK -0.0000 5 C4 1.2850 0.9790 -1.7400 C.ar 1 UNK -0.0000 6 C5 2.0950 1.1900 -0.6300 C.ar 1 UNK -0.0000 7 C6 1.5790 1.0770 0.6560 C.ar 1 UNK -0.0000 8 C7 0.2350 0.7470 0.8340 C.ar 1 UNK -0.0000 9 H -1.6660 -1.9600 -0.0450 H 1 UNK 0.0624 @BOND 1 1 3 1 2 1 2 2 3 2 9 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01017_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5090 -2.0740 0.2290 C.ar 1 UNK -0.0006 2 C1 0.1420 -2.6470 -0.9730 C.ar 1 UNK -0.0000 3 C2 -0.8180 -3.6580 -0.9730 C.ar 1 UNK -0.0000 4 C3 -1.3920 -4.0760 0.2280 C.ar 1 UNK -0.0000 5 C4 -1.0040 -3.4820 1.4290 C.ar 1 UNK -0.0000 6 C5 -0.0440 -2.4700 1.4290 C.ar 1 UNK -0.0000 7 C6 1.5320 -0.9980 0.2290 C.2 1 UNK -0.0089 8 C7 1.2050 0.3320 0.1050 C.2 1 UNK -0.0528 9 H 0.1450 0.6100 0.0090 H 1 UNK 0.0624 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 1 @MOLECULE FDBF01018_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0111 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0117 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0454 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0083 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0009 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0034 7 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.0770 8 C6 2.4710 0.7700 0.2440 C.3 1 UNK 0.0948 9 H -2.0740 0.4970 1.2550 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 @MOLECULE FDBF01018_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0156 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0037 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0003 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0000 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0003 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0037 7 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.0829 8 C6 2.4710 0.7700 0.2440 C.3 1 UNK 0.0582 9 H 2.5880 -0.1260 -0.3820 H 1 UNK 0.0484 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 @MOLECULE FDBF01018_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.0160 -0.2350 0.2350 S.3 1 UNK -0.1632 2 C -5.7310 0.2370 0.2710 C.ar 1 UNK -0.0116 3 C1 -6.4540 -0.6890 -0.4710 C.ar 1 UNK -0.0034 4 C2 -7.5120 -0.2550 -1.2690 C.ar 1 UNK -0.0003 5 C3 -7.8390 1.1000 -1.3190 C.ar 1 UNK -0.0000 6 C4 -7.1070 2.0220 -0.5700 C.ar 1 UNK -0.0003 7 C5 -6.0480 1.5880 0.2280 C.ar 1 UNK -0.0034 8 C6 -4.5890 -0.2310 1.1310 C.3 1 UNK 0.0796 9 H -2.3620 -0.5990 1.0410 H 1 UNK 0.1026 @BOND 1 1 9 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF01018_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2020 -0.0170 0.3740 C.3 1 UNK 0.0949 2 S -2.2330 0.4840 1.8180 S.3 1 UNK -0.0770 3 C1 0.1710 0.5610 0.4360 C.ar 1 UNK -0.0105 4 C2 0.5610 1.5340 -0.4840 C.ar 1 UNK -0.0040 5 C3 1.8450 2.0750 -0.4260 C.ar 1 UNK -0.0086 6 C4 2.7400 1.6440 0.5540 C.ar 1 UNK -0.0451 7 C5 2.3500 0.6710 1.4750 C.ar 1 UNK -0.0086 8 C6 1.0650 0.1300 1.4160 C.ar 1 UNK -0.0040 9 H 3.7520 2.0710 0.6000 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 2 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01019_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK -0.0083 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK -0.0037 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK -0.0037 4 C3 4.0730 4.9050 -1.4820 C.3 1 UNK 0.1101 5 O 6.0810 3.9760 -2.2890 O.co2 1 UNK -0.2457 6 C4 5.4780 4.4510 -1.1700 C.2 1 UNK 0.3646 7 O1 6.0170 4.4950 -0.0740 O.co2 1 UNK -0.2457 8 H 3.0930 3.8000 0.1320 H 1 UNK 0.0324 @BOND 1 1 4 1 2 1 3 1 3 1 8 1 4 1 2 1 5 2 3 1 6 4 6 1 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01019_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK 0.0068 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK 0.0002 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK 0.0002 4 C3 3.0760 3.4440 0.2950 C.3 1 UNK -0.0258 5 C4 4.0730 4.9050 -1.4820 C.3 1 UNK 0.1137 6 O 6.0810 3.9760 -2.2890 O.co2 1 UNK -0.2457 7 C5 5.4780 4.4510 -1.1700 C.2 1 UNK 0.3648 8 O1 6.0170 4.4950 -0.0740 O.co2 1 UNK -0.2457 9 H 2.6540 2.7140 -0.4110 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 3 1 3 1 4 1 4 1 2 1 5 2 3 1 6 4 9 1 7 5 7 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01020_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK -0.0082 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK -0.0033 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK -0.0033 4 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.0825 5 C3 3.0760 3.4440 0.2950 C.3 1 UNK 0.0647 6 H 3.8300 4.8780 -1.1800 H 1 UNK 0.0327 @BOND 1 1 6 1 2 1 3 1 3 1 5 1 4 1 2 1 5 2 3 1 6 4 5 1 @MOLECULE FDBF01020_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK 0.0105 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK 0.0009 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK 0.0009 4 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1680 5 C3 3.0760 3.4440 0.2950 C.3 1 UNK 0.0534 6 H 2.4360 1.3680 -0.2040 H 1 UNK 0.1023 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 2 3 1 5 4 6 1 6 4 5 1 @MOLECULE FDBF01021_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2840 -2.9910 -0.6860 C.ar 1 UNK -0.0242 2 C1 3.6120 -4.2080 -0.0880 C.ar 1 UNK 0.0011 3 C2 3.8870 -5.3220 -0.8810 C.ar 1 UNK -0.0022 4 C3 3.8330 -5.2200 -2.2710 C.ar 1 UNK -0.0003 5 C4 3.5050 -4.0040 -2.8690 C.ar 1 UNK -0.0003 6 C5 3.2300 -2.8890 -2.0760 C.ar 1 UNK -0.0045 7 O 4.1010 -3.0960 1.9970 O.3 1 UNK -0.2212 8 C6 3.6760 -4.3410 1.3980 C.3 1 UNK 0.1452 9 C7 4.6880 -5.3950 1.9130 C.3 1 UNK 0.0375 10 C8 2.2810 -4.6620 1.9780 C.3 1 UNK 0.0375 11 C9 2.9830 -1.7730 0.1490 C.3 1 UNK 0.0216 12 C10 2.6360 -0.4980 -0.6420 C.3 1 UNK -0.0217 13 H 2.5200 0.3990 -0.0150 H 1 UNK 0.0316 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 11 8 10 1 12 11 12 1 13 12 13 1 @MOLECULE FDBF01022_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK -0.0090 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK -0.0034 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK -0.0034 4 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1396 5 C3 2.4710 0.7700 0.2440 C.3 1 UNK 0.0692 6 C4 3.0760 3.4440 0.2950 C.3 1 UNK 0.0536 7 H 3.8300 4.8780 -1.1800 H 1 UNK 0.0327 @BOND 1 1 7 1 2 1 3 1 3 1 6 1 4 1 2 1 5 2 3 1 6 4 5 1 7 4 6 1 @MOLECULE FDBF01022_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK 0.0108 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK 0.0009 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK 0.0009 4 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1449 5 C3 2.4710 0.7700 0.2440 C.3 1 UNK 0.0316 6 C4 3.0760 3.4440 0.2950 C.3 1 UNK 0.0572 7 H 2.5880 -0.1260 -0.3820 H 1 UNK 0.0434 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 2 3 1 5 4 5 1 6 4 6 1 7 5 7 1 @MOLECULE FDBF01023_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0119 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0117 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0454 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0083 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0009 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0034 7 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1345 8 C6 2.4710 0.7700 0.2440 C.3 1 UNK 0.0837 9 C7 3.0760 3.4440 0.2950 C.3 1 UNK 0.0695 10 H -2.0740 0.4970 1.2550 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 9 1 @MOLECULE FDBF01023_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0164 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0038 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0003 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0000 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0003 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0038 7 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1400 8 C6 2.4710 0.7700 0.2440 C.3 1 UNK 0.0479 9 C7 3.0760 3.4440 0.2950 C.3 1 UNK 0.0692 10 H 2.5880 -0.1260 -0.3820 H 1 UNK 0.0476 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 8 10 1 @MOLECULE FDBF01023_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9480 -0.8300 1.5520 C.3 1 UNK 0.0320 2 S -3.0160 -0.2350 0.2350 S.3 1 UNK -0.1401 3 C1 -5.7310 0.2370 0.2710 C.ar 1 UNK -0.0113 4 C2 -6.4540 -0.6890 -0.4710 C.ar 1 UNK -0.0034 5 C3 -7.5120 -0.2550 -1.2690 C.ar 1 UNK -0.0003 6 C4 -7.8390 1.1000 -1.3190 C.ar 1 UNK -0.0000 7 C5 -7.1070 2.0220 -0.5700 C.ar 1 UNK -0.0003 8 C6 -6.0480 1.5880 0.2280 C.ar 1 UNK -0.0034 9 C7 -4.5890 -0.2310 1.1310 C.3 1 UNK 0.0834 10 H -0.9260 -0.8880 1.1490 H 1 UNK 0.0435 @BOND 1 1 2 1 2 1 10 1 3 2 9 1 4 3 4 ar 5 3 8 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF01023_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2020 -0.0170 0.3740 C.3 1 UNK 0.0838 2 S -2.2330 0.4840 1.8180 S.3 1 UNK -0.1345 3 C1 -3.8310 0.4710 0.9820 C.3 1 UNK 0.0695 4 C2 0.1710 0.5610 0.4360 C.ar 1 UNK -0.0114 5 C3 0.5610 1.5340 -0.4840 C.ar 1 UNK -0.0040 6 C4 1.8450 2.0750 -0.4260 C.ar 1 UNK -0.0086 7 C5 2.7400 1.6440 0.5540 C.ar 1 UNK -0.0451 8 C6 2.3500 0.6710 1.4750 C.ar 1 UNK -0.0086 9 C7 1.0650 0.1300 1.4160 C.ar 1 UNK -0.0040 10 H 3.7520 2.0710 0.6000 H 1 UNK 0.0630 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01024_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0123 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0118 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0454 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0083 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0009 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0035 7 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.0783 8 C6 2.4710 0.7700 0.2440 C.3 1 UNK 0.0801 9 C7 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0173 10 H -2.0740 0.4970 1.2550 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF01024_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0127 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0035 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0003 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0000 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0003 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0035 7 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1644 8 C6 2.4710 0.7700 0.2440 C.3 1 UNK 0.0659 9 C7 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0161 10 H 2.8060 2.9770 -0.1560 H 1 UNK 0.1026 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01024_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0120 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0034 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0003 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0000 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0003 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0034 7 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.0786 8 C6 2.4710 0.7700 0.2440 C.3 1 UNK 0.0758 9 C7 2.6360 -0.4980 -0.6420 C.3 1 UNK -0.0102 10 H 2.8840 -1.4090 -0.0770 H 1 UNK 0.0325 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF01025_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9830 -1.7730 0.1490 C.3 1 UNK -0.0255 2 C1 2.4710 0.7700 0.2440 C.3 1 UNK 0.0683 3 C2 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0080 4 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.0822 5 H 3.2030 -2.6620 -0.4610 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 5 1 3 2 4 1 4 2 3 1 @MOLECULE FDBF01025_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.2360 0.3780 0.5240 C.3 1 UNK 0.0114 2 C1 -6.7450 1.0480 1.7920 C.3 1 UNK 0.0009 3 S -4.1700 -0.1300 -1.2040 S.3 1 UNK -0.1680 4 C2 -4.7580 0.6760 0.3010 C.3 1 UNK 0.0534 5 H -3.1210 -0.2980 -0.9210 H 1 UNK 0.1023 @BOND 1 1 4 1 2 1 2 1 3 3 5 1 4 3 4 1 @MOLECULE FDBF01025_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0360 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK 0.0074 3 C2 1.2720 -1.4930 0.6770 C.3 1 UNK 0.0006 4 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.0877 5 H -1.5010 -1.7040 -0.2060 H 1 UNK 0.0438 @BOND 1 1 4 1 2 1 5 1 3 1 2 1 4 2 3 1 @MOLECULE FDBF01025_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0683 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK 0.0080 3 C2 1.2720 -1.4930 0.6770 C.3 1 UNK -0.0255 4 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.0822 5 H 2.3530 -1.3440 0.5380 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 4 3 5 1 @MOLECULE FDBF01025_H_5 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.5130 0.2890 1.7970 S.3 1 UNK -0.0825 2 C -3.4280 0.2640 -0.0220 C.3 1 UNK 0.0644 3 C1 -2.1400 -0.3860 -0.5230 C.3 1 UNK -0.0108 4 C2 -2.0800 -0.3720 -2.0460 C.3 1 UNK -0.0036 5 H -1.2580 0.1550 -0.1500 H 1 UNK 0.0324 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 @MOLECULE FDBF01026_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0123 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0118 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0454 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0083 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0009 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0035 7 C6 2.9830 -1.7730 0.1490 C.3 1 UNK 0.0013 8 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.0783 9 C7 2.4710 0.7700 0.2440 C.3 1 UNK 0.0800 10 C8 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0161 11 H -2.0740 0.4970 1.2550 H 1 UNK 0.0630 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 11 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 10 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01026_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0117 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0034 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0003 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0000 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0003 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0034 7 C6 2.9830 -1.7730 0.1490 C.3 1 UNK -0.0251 8 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.0783 9 C7 2.4710 0.7700 0.2440 C.3 1 UNK 0.0797 10 C8 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0115 11 H 3.2030 -2.6620 -0.4610 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01026_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0127 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0035 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0003 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0000 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0003 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0035 7 C6 2.9830 -1.7730 0.1490 C.3 1 UNK 0.0012 8 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1644 9 C7 2.4710 0.7700 0.2440 C.3 1 UNK 0.0659 10 C8 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0149 11 H 2.8060 2.9770 -0.1560 H 1 UNK 0.1026 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 8 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01027_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0131 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0118 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0454 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0083 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0009 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0035 7 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1357 8 C6 2.4710 0.7700 0.2440 C.3 1 UNK 0.0698 9 C7 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0164 10 C8 3.0760 3.4440 0.2950 C.3 1 UNK 0.0695 11 H -2.0740 0.4970 1.2550 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 11 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 8 9 1 @MOLECULE FDBF01027_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0128 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0035 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0003 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0000 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0003 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0035 7 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1361 8 C6 2.4710 0.7700 0.2440 C.3 1 UNK 0.0656 9 C7 2.6360 -0.4980 -0.6420 C.3 1 UNK -0.0111 10 C8 3.0760 3.4440 0.2950 C.3 1 UNK 0.0695 11 H 2.8840 -1.4090 -0.0770 H 1 UNK 0.0324 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 9 1 11 9 11 1 @MOLECULE FDBF01027_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0125 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0034 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0003 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0000 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0003 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0034 7 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1413 8 C6 2.4710 0.7700 0.2440 C.3 1 UNK 0.0695 9 C7 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0164 10 C8 3.0760 3.4440 0.2950 C.3 1 UNK 0.0319 11 H 3.1250 4.4430 -0.1620 H 1 UNK 0.0435 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 9 1 11 10 11 1 @MOLECULE FDBF01028_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9830 -1.7730 0.1490 C.3 1 UNK -0.0255 2 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1393 3 C1 2.4710 0.7700 0.2440 C.3 1 UNK 0.0573 4 C2 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0071 5 C3 3.0760 3.4440 0.2950 C.3 1 UNK 0.0692 6 H 3.2030 -2.6620 -0.4610 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 2 5 1 5 3 4 1 @MOLECULE FDBF01028_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9830 -1.7730 0.1490 C.3 1 UNK 0.0006 2 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1445 3 C1 2.4710 0.7700 0.2440 C.3 1 UNK 0.0256 4 C2 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0065 5 C3 3.0760 3.4440 0.2950 C.3 1 UNK 0.0688 6 H 1.6280 0.7670 0.9510 H 1 UNK 0.0429 @BOND 1 1 4 1 2 2 3 1 3 2 5 1 4 3 4 1 5 3 6 1 @MOLECULE FDBF01028_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9830 -1.7730 0.1490 C.3 1 UNK 0.0009 2 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1449 3 C1 2.4710 0.7700 0.2440 C.3 1 UNK 0.0572 4 C2 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0116 5 C3 3.0760 3.4440 0.2950 C.3 1 UNK 0.0316 6 H 3.1250 4.4430 -0.1620 H 1 UNK 0.0434 @BOND 1 1 4 1 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF01029_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK -0.0090 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK -0.0034 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK -0.0034 4 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1406 5 C3 2.4710 0.7700 0.2440 C.3 1 UNK 0.0576 6 C4 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0125 7 C5 3.0760 3.4440 0.2950 C.3 1 UNK 0.0536 8 H 3.8300 4.8780 -1.1800 H 1 UNK 0.0327 @BOND 1 1 8 1 2 1 3 1 3 1 7 1 4 1 2 1 5 2 3 1 6 4 5 1 7 4 7 1 8 5 6 1 @MOLECULE FDBF01029_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK 0.0108 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK 0.0009 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK 0.0009 4 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1454 5 C3 2.4710 0.7700 0.2440 C.3 1 UNK 0.0256 6 C4 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0071 7 C5 3.0760 3.4440 0.2950 C.3 1 UNK 0.0572 8 H 1.6280 0.7670 0.9510 H 1 UNK 0.0429 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 2 3 1 5 4 5 1 6 4 7 1 7 5 6 1 8 5 8 1 @MOLECULE FDBF01029_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK 0.0108 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK 0.0009 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK 0.0009 4 S 2.3850 2.2470 -0.8630 S.3 1 UNK -0.1406 5 C3 2.4710 0.7700 0.2440 C.3 1 UNK 0.0530 6 C4 2.6360 -0.4980 -0.6420 C.3 1 UNK -0.0147 7 C5 3.0760 3.4440 0.2950 C.3 1 UNK 0.0575 8 H 2.8840 -1.4090 -0.0770 H 1 UNK 0.0321 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 2 3 1 5 4 5 1 6 4 7 1 7 5 6 1 8 6 8 1 @MOLECULE FDBF01031_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3910 0.4630 -0.5700 C.ar 1 UNK 0.1337 2 C1 -1.1980 -0.4230 -1.3030 C.ar 1 UNK 0.0366 3 C2 -2.5640 -0.5240 -1.0420 C.ar 1 UNK 0.0070 4 C3 -3.1430 0.2600 -0.0450 C.ar 1 UNK 0.0716 5 C4 -2.3560 1.1450 0.6920 C.ar 1 UNK 0.0070 6 C5 -0.9890 1.2450 0.4310 C.ar 1 UNK 0.0366 7 O 0.9230 0.5590 -0.8230 O.3 1 UNK -0.5055 8 F -5.2490 -0.7520 -0.5600 F 1 UNK -0.1659 9 C6 -4.6040 0.1520 0.2350 C.3 1 UNK 0.4186 10 F1 -4.8890 -0.2330 1.5140 F 1 UNK -0.1659 11 F2 -5.2630 1.3340 0.0530 F 1 UNK -0.1659 12 H 1.6280 0.3280 -0.0100 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 7 12 1 10 8 9 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF01032_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3910 0.4630 -0.5700 C.ar 1 UNK 0.1381 2 C1 -1.1980 -0.4230 -1.3030 C.ar 1 UNK 0.0368 3 C2 -2.5640 -0.5240 -1.0420 C.ar 1 UNK 0.0070 4 C3 -3.1430 0.2600 -0.0450 C.ar 1 UNK 0.0716 5 C4 -2.3560 1.1450 0.6920 C.ar 1 UNK 0.0070 6 C5 -0.9890 1.2450 0.4310 C.ar 1 UNK 0.0368 7 C6 1.8380 0.2580 0.2330 C.3 1 UNK 0.1805 8 O 0.9230 0.5590 -0.8230 O.3 1 UNK -0.4799 9 F -5.2490 -0.7520 -0.5600 F 1 UNK -0.1659 10 C7 -4.6040 0.1520 0.2350 C.3 1 UNK 0.4186 11 F1 -4.8890 -0.2330 1.5140 F 1 UNK -0.1659 12 F2 -5.2630 1.3340 0.0530 F 1 UNK -0.1659 13 H 2.7350 0.8850 0.1190 H 1 UNK 0.0811 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 13 1 11 9 10 1 12 10 12 1 13 10 11 1 @MOLECULE FDBF01033_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2270 -1.2290 0.0310 N.3 1 UNK -0.2469 2 C -3.0490 -0.0770 0.3970 C.3 1 UNK 0.0685 3 C1 -2.9240 1.0120 -0.6740 C.3 1 UNK 0.0171 4 C2 -3.8300 2.2030 -0.3640 C.3 1 UNK 0.0014 5 C3 -5.2820 1.7720 -0.1740 C.3 1 UNK 0.0001 6 C4 -5.4110 0.6790 0.8840 C.3 1 UNK 0.0014 7 C5 -4.5070 -0.5130 0.5750 C.3 1 UNK 0.0171 8 H -1.1700 -0.9400 -0.0640 H 1 UNK 0.1413 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01033_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1870 -1.4920 -1.7350 N.3 1 UNK -0.1386 2 C 3.3220 -0.4940 -0.6730 C.3 1 UNK 0.0585 3 C1 3.0030 0.8980 -1.2380 C.3 1 UNK 0.0137 4 C2 3.2910 2.0170 -0.2340 C.3 1 UNK 0.0011 5 C3 4.7170 1.9400 0.3020 C.3 1 UNK 0.0001 6 C4 5.0190 0.5720 0.9030 C.3 1 UNK 0.0011 7 C5 4.7430 -0.5570 -0.0920 C.3 1 UNK 0.0137 8 H 2.5820 -0.7790 0.0890 H 1 UNK 0.0504 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01034_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9450 -0.0030 0.2740 C.ar 1 UNK 0.0756 2 C1 3.9780 0.2280 1.1600 C.ar 1 UNK 0.0064 3 C2 4.9390 1.1870 0.8400 C.ar 1 UNK 0.0002 4 C3 4.8450 1.8960 -0.3570 C.ar 1 UNK 0.0000 5 C4 3.7920 1.6440 -1.2360 C.ar 1 UNK 0.0002 6 C5 2.8310 0.6850 -0.9170 C.ar 1 UNK 0.0064 7 O 1.4190 -1.5890 -0.5150 O.3 1 UNK -0.4535 8 C6 1.9230 -1.0240 0.6140 C.2 1 UNK 0.3408 9 O1 1.6020 -1.2950 1.7610 O.2 1 UNK -0.2449 10 C7 0.0670 -2.0400 -0.4350 C.3 1 UNK 0.1482 11 C8 -0.2820 -2.6880 -1.7690 C.3 1 UNK 0.0426 12 H -0.5770 -1.1820 -0.1900 H 1 UNK 0.0778 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 2 11 10 11 1 12 10 12 1 @MOLECULE FDBF01034_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6550 3.4490 1.4940 C.3 1 UNK 0.0213 2 C1 5.2470 -0.1110 -0.2050 C.ar 1 UNK 0.0756 3 C2 4.2260 -0.8480 -0.8060 C.ar 1 UNK 0.0064 4 C3 4.4860 -1.5850 -1.9620 C.ar 1 UNK 0.0002 5 C4 5.7650 -1.5850 -2.5170 C.ar 1 UNK 0.0000 6 C5 6.7860 -0.8480 -1.9150 C.ar 1 UNK 0.0002 7 C6 6.5270 -0.1110 -0.7600 C.ar 1 UNK 0.0064 8 O 4.0500 1.6300 0.8080 O.3 1 UNK -0.4458 9 C7 5.0040 0.6830 1.0250 C.2 1 UNK 0.3412 10 O1 5.5970 0.4900 2.0750 O.2 1 UNK -0.2449 11 C8 3.7290 2.4600 1.9170 C.3 1 UNK 0.2043 12 H 1.7540 2.9190 1.1500 H 1 UNK 0.0350 @BOND 1 1 12 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 8 11 1 12 9 10 2 @MOLECULE FDBF01034_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6550 3.4490 1.4940 C.3 1 UNK 0.0513 2 C1 5.2470 -0.1110 -0.2050 C.ar 1 UNK 0.0679 3 C2 4.2260 -0.8480 -0.8060 C.ar 1 UNK -0.0388 4 C3 4.4860 -1.5850 -1.9620 C.ar 1 UNK -0.0081 5 C4 5.7650 -1.5850 -2.5170 C.ar 1 UNK -0.0006 6 C5 6.7860 -0.8480 -1.9150 C.ar 1 UNK 0.0002 7 C6 6.5270 -0.1110 -0.7600 C.ar 1 UNK 0.0058 8 O 4.0500 1.6300 0.8080 O.3 1 UNK -0.4454 9 C7 5.0040 0.6830 1.0250 C.2 1 UNK 0.3406 10 O1 5.5970 0.4900 2.0750 O.2 1 UNK -0.2449 11 C8 3.7290 2.4600 1.9170 C.3 1 UNK 0.2089 12 H 3.2120 -0.8590 -0.3810 H 1 UNK 0.0632 @BOND 1 1 11 1 2 2 3 ar 3 2 7 ar 4 2 9 1 5 3 4 ar 6 3 12 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 8 11 1 12 9 10 2 @MOLECULE FDBF01034_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0850 -2.5150 -0.4280 C.ar 1 UNK 0.0756 2 C1 -2.2840 -2.3240 -1.0840 C.ar 1 UNK 0.0064 3 C2 -3.4740 -2.5540 -0.3950 C.ar 1 UNK 0.0002 4 C3 -3.4400 -2.9720 0.9360 C.ar 1 UNK 0.0000 5 C4 -2.2150 -3.1590 1.5770 C.ar 1 UNK 0.0002 6 C5 -1.0250 -2.9280 0.8880 C.ar 1 UNK 0.0064 7 C6 1.4390 0.2510 -1.4190 C.3 1 UNK 0.0426 8 O 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4535 9 C7 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.3408 10 O1 0.2990 -2.4250 -2.3670 O.2 1 UNK -0.2449 11 C8 2.1410 -0.9860 -0.8620 C.3 1 UNK 0.1482 12 H 2.8750 -0.7540 -0.0770 H 1 UNK 0.0778 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 8 9 1 10 8 11 1 11 9 10 2 12 11 12 1 @MOLECULE FDBF01034_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0670 -1.3190 0.0950 C.ar 1 UNK -0.0388 2 C1 -3.2120 -0.5700 0.3670 C.ar 1 UNK 0.0679 3 C2 -4.4700 -1.0750 0.0400 C.ar 1 UNK 0.0058 4 C3 -4.5840 -2.3290 -0.5600 C.ar 1 UNK 0.0002 5 C4 -3.4400 -3.0790 -0.8320 C.ar 1 UNK -0.0006 6 C5 -2.1810 -2.5740 -0.5040 C.ar 1 UNK -0.0081 7 C6 -1.3970 3.7480 -0.2270 C.3 1 UNK 0.0513 8 O -2.3920 1.6120 0.2340 O.3 1 UNK -0.4454 9 C7 -3.1270 0.7440 0.9920 C.2 1 UNK 0.3406 10 O1 -3.6510 1.0370 2.0730 O.2 1 UNK -0.2449 11 C8 -2.2350 2.9400 0.7450 C.3 1 UNK 0.2089 12 H -1.0680 -0.9350 0.3460 H 1 UNK 0.0632 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 11 1 10 8 11 1 11 8 9 1 12 9 10 2 @MOLECULE FDBF01034_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6680 -0.0650 0.1070 O.3 1 UNK -0.4454 2 C 1.7730 -1.1000 0.1190 C.2 1 UNK 0.3412 3 O1 2.0960 -2.2940 0.1680 O.2 1 UNK -0.2449 4 C1 4.0570 -0.4100 0.1560 C.3 1 UNK 0.2089 5 C2 -2.2540 0.3060 -0.0370 C.ar 1 UNK -0.0451 6 C3 -1.1740 1.2080 -0.0380 C.ar 1 UNK -0.0081 7 C4 0.1420 0.7490 0.0130 C.ar 1 UNK 0.0058 8 C5 0.4010 -0.6210 0.0650 C.ar 1 UNK 0.0756 9 C6 -0.6560 -1.5310 0.0670 C.ar 1 UNK 0.0058 10 C7 -1.9720 -1.0710 0.0160 C.ar 1 UNK -0.0081 11 C8 4.8790 0.8680 0.1340 C.3 1 UNK 0.0513 12 H -3.2920 0.6690 -0.0750 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 4 1 3 2 8 1 4 2 3 2 5 4 11 1 6 5 12 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01034_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6740 -0.8240 -0.5140 C.ar 1 UNK 0.0750 2 C1 -1.6410 0.5090 -0.1050 C.ar 1 UNK 0.0064 3 C2 -2.8210 1.1550 0.2650 C.ar 1 UNK -0.0004 4 C3 -4.0340 0.4670 0.2260 C.ar 1 UNK -0.0083 5 C4 -4.0670 -0.8660 -0.1830 C.ar 1 UNK -0.0449 6 C5 -2.8870 -1.5120 -0.5530 C.ar 1 UNK -0.0019 7 O 0.6430 -0.9970 -0.2320 O.3 1 UNK -0.4454 8 C6 -0.4180 -1.5100 -0.9100 C.2 1 UNK 0.3412 9 O1 -0.3780 -2.4080 -1.7370 O.2 1 UNK -0.2449 10 C7 1.9110 -1.5760 -0.5280 C.3 1 UNK 0.2089 11 C8 3.0320 -0.9040 0.3090 C.3 1 UNK 0.0513 12 H -5.0180 -1.4180 -0.2180 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 12 1 9 7 8 1 10 7 10 1 11 8 9 2 12 10 11 1 @MOLECULE FDBF01037_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9450 -0.0030 0.2740 C.ar 1 UNK 0.0756 2 C1 3.9780 0.2280 1.1600 C.ar 1 UNK 0.0064 3 C2 4.9390 1.1870 0.8400 C.ar 1 UNK 0.0002 4 C3 4.8450 1.8960 -0.3570 C.ar 1 UNK 0.0000 5 C4 3.7920 1.6440 -1.2360 C.ar 1 UNK 0.0002 6 C5 2.8310 0.6850 -0.9170 C.ar 1 UNK 0.0064 7 O 1.4190 -1.5890 -0.5150 O.3 1 UNK -0.4495 8 C6 1.9230 -1.0240 0.6140 C.2 1 UNK 0.3411 9 O1 1.6020 -1.2950 1.7610 O.2 1 UNK -0.2449 10 C7 0.0670 -2.0400 -0.4350 C.3 1 UNK 0.1651 11 C8 -0.2820 -2.6880 -1.7690 C.3 1 UNK 0.0470 12 C9 -0.8290 -0.8470 -0.0940 C.3 1 UNK 0.0174 13 H -1.8860 -1.1360 0.0000 H 1 UNK 0.0349 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 2 11 10 11 1 12 10 12 1 13 12 13 1 @MOLECULE FDBF01037_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0850 -2.5150 -0.4280 C.ar 1 UNK 0.0756 2 C1 -2.2840 -2.3240 -1.0840 C.ar 1 UNK 0.0064 3 C2 -3.4740 -2.5540 -0.3950 C.ar 1 UNK 0.0002 4 C3 -3.4400 -2.9720 0.9360 C.ar 1 UNK 0.0000 5 C4 -2.2150 -3.1590 1.5770 C.ar 1 UNK 0.0002 6 C5 -1.0250 -2.9280 0.8880 C.ar 1 UNK 0.0064 7 C6 1.4390 0.2510 -1.4190 C.3 1 UNK 0.0470 8 C7 3.1630 -0.6630 0.2310 C.3 1 UNK 0.0174 9 O 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4495 10 C8 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.3411 11 O1 0.2990 -2.4250 -2.3670 O.2 1 UNK -0.2449 12 C9 2.1410 -0.9860 -0.8620 C.3 1 UNK 0.1651 13 H 3.9400 0.0310 -0.1220 H 1 UNK 0.0349 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 8 12 1 10 8 13 1 11 9 10 1 12 9 12 1 13 10 11 2 @MOLECULE FDBF01039_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4000 0.9510 1.0120 C.3 1 UNK 0.0422 2 C1 0.3060 0.7990 2.5250 C.3 1 UNK 0.0094 3 C2 4.3360 1.4510 -0.1660 C.3 1 UNK 0.0761 4 C3 5.0320 0.1140 -0.3500 C.3 1 UNK 0.0150 5 C4 1.7980 1.1240 0.5910 C.1 1 UNK -0.0963 6 C5 2.9400 1.2720 0.2510 C.1 1 UNK -0.0914 7 H -0.0380 0.0750 0.5120 H 1 UNK 0.0451 @BOND 1 1 7 1 2 1 5 1 3 1 2 1 4 3 4 1 5 3 6 1 6 5 6 3 @MOLECULE FDBF01040_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9780 1.3560 -0.0640 C.ar 1 UNK 0.0152 2 C1 -2.0230 0.0550 -0.5680 C.ar 1 UNK 0.0576 3 Cl -3.5480 -0.6400 -1.0680 Cl 1 UNK -0.0823 4 C2 -0.8470 -0.6900 -0.6700 C.ar 1 UNK 0.0119 5 C3 0.3840 -0.1600 -0.2700 C.ar 1 UNK 0.0345 6 C4 0.4290 1.1580 0.2090 C.ar 1 UNK 0.1901 7 C5 -0.7510 1.8990 0.3230 C.ar 1 UNK 0.0471 8 N 1.5840 1.7460 0.5820 N.2 1 UNK -0.0396 9 C6 2.6900 1.5910 -0.0240 C.2 1 UNK 0.3560 10 C7 2.7270 0.7170 -1.2400 C.3 1 UNK 0.2242 11 N1 2.7340 -0.6570 -0.8050 N.4 1 UNK -0.1215 12 C8 1.6000 -1.0630 -0.3690 C.3 1 UNK 0.0918 13 O 3.7350 -1.3470 -0.8870 O.3 1 UNK -0.1174 14 H 1.4720 -2.1070 -0.0460 H 1 UNK 0.0558 15 C9 3.8480 3.0160 1.5150 C.3 1 UNK 0.3058 16 N2 3.8030 2.1540 0.3480 N.pl3 1 UNK -0.0292 @BOND 1 1 2 ar 2 1 7 ar 3 2 3 1 4 2 4 ar 5 4 5 ar 6 5 12 1 7 5 6 ar 8 6 7 ar 9 6 8 1 10 8 9 2 11 9 10 1 12 9 16 1 13 10 11 1 14 11 13 1 15 11 12 1 16 12 14 1 17 15 16 1 @MOLECULE FDBF01042_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3170 -0.4500 -0.4670 C.ar 1 UNK -0.0451 2 C1 0.4180 0.6120 -0.5760 C.ar 1 UNK -0.0083 3 C2 -0.9500 0.4210 -0.3230 C.ar 1 UNK -0.0004 4 C3 -1.4130 -0.8650 0.0440 C.ar 1 UNK 0.0030 5 C4 -0.4950 -1.9220 0.1480 C.ar 1 UNK -0.0005 6 C5 0.8610 -1.7140 -0.1060 C.ar 1 UNK -0.0083 7 C6 -2.7820 -1.0550 0.2970 C.ar 1 UNK 0.0369 8 C7 -3.6800 0.0070 0.1890 C.ar 1 UNK 0.1387 9 C8 -3.2250 1.2710 -0.1730 C.ar 1 UNK 0.0369 10 C9 -1.8690 1.4780 -0.4270 C.ar 1 UNK 0.0031 11 O -5.0040 -0.1940 0.4360 O.3 1 UNK -0.4714 12 C10 -5.8670 0.9340 0.3060 C.3 1 UNK 0.2525 13 H 2.3860 -0.2870 -0.6680 H 1 UNK 0.0630 @BOND 1 1 13 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 10 ar 6 3 4 ar 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 8 11 1 13 9 10 ar 14 11 12 1 @MOLECULE FDBF01042_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2750 0.2810 -0.0440 C.3 1 UNK 0.1805 2 O -0.1370 0.3490 -0.8990 O.3 1 UNK -0.4799 3 C1 0.9940 0.9110 -0.3780 C.ar 1 UNK 0.1380 4 C2 2.1920 0.1850 -0.2820 C.ar 1 UNK 0.0340 5 C3 3.3380 0.8110 0.2650 C.ar 1 UNK 0.0029 6 C4 3.2510 2.1430 0.7010 C.ar 1 UNK 0.0002 7 C5 2.0520 2.8490 0.5980 C.ar 1 UNK 0.0031 8 C6 0.9250 2.2340 0.0600 C.ar 1 UNK 0.0369 9 C7 4.5370 0.0850 0.3610 C.ar 1 UNK 0.0001 10 C8 4.6050 -1.2380 -0.0760 C.ar 1 UNK 0.0000 11 C9 3.4790 -1.8530 -0.6150 C.ar 1 UNK 0.0001 12 C10 2.2800 -1.1470 -0.7180 C.ar 1 UNK 0.0030 13 H -2.0760 0.8880 -0.4890 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 12 ar 7 4 5 ar 8 5 9 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01042_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0270 1.5150 -0.3380 C.ar 1 UNK -0.0450 2 C1 -0.9850 0.5570 -0.1640 C.ar 1 UNK -0.0047 3 C2 -2.3020 0.9880 0.1240 C.ar 1 UNK -0.0004 4 C3 -2.5680 2.3620 0.2280 C.ar 1 UNK -0.0000 5 C4 -1.5500 3.3000 0.0520 C.ar 1 UNK -0.0006 6 C5 -0.2550 2.8770 -0.2310 C.ar 1 UNK -0.0083 7 C6 -3.3140 0.0300 0.2980 C.ar 1 UNK 0.0031 8 C7 -3.0320 -1.3320 0.1910 C.ar 1 UNK 0.0369 9 C8 -1.7360 -1.7550 -0.0910 C.ar 1 UNK 0.1387 10 C9 -0.7180 -0.8170 -0.2680 C.ar 1 UNK 0.0363 11 O -1.4630 -3.0840 -0.1970 O.3 1 UNK -0.4714 12 C10 -2.5500 -3.9880 -0.0070 C.3 1 UNK 0.2525 13 H 1.0660 1.2320 -0.5630 H 1 UNK 0.0630 @BOND 1 1 13 1 2 1 6 ar 3 1 2 ar 4 2 10 ar 5 2 3 ar 6 3 4 ar 7 3 7 ar 8 4 5 ar 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 11 1 14 11 12 1 @MOLECULE FDBF01043_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2750 0.2810 -0.0440 C.3 1 UNK 0.1589 2 O -0.1370 0.3490 -0.8990 O.3 1 UNK -0.2223 3 S -1.5370 -1.8700 1.6650 S.2 1 UNK -0.0886 4 C1 -1.6370 -1.1780 0.1190 C.ar 1 UNK 0.0333 5 C2 -2.0460 -2.0390 -0.8480 C.ar 1 UNK 0.0048 6 C3 -2.2930 -3.3340 -0.3060 C.ar 1 UNK 0.0072 7 C4 -2.0560 -3.3820 1.0500 C.ar 1 UNK 0.0352 8 H -2.0760 0.8880 -0.4890 H 1 UNK 0.0715 @BOND 1 1 2 1 2 1 8 1 3 1 4 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01043_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2750 0.2810 -0.0440 C.3 1 UNK 0.1701 2 O -0.1370 0.3490 -0.8990 O.3 1 UNK -0.3768 3 S -1.5370 -1.8700 1.6650 S.2 1 UNK -0.0883 4 C1 -1.6370 -1.1780 0.1190 C.ar 1 UNK 0.0365 5 C2 -2.0460 -2.0390 -0.8480 C.ar 1 UNK 0.0051 6 C3 -2.2930 -3.3340 -0.3060 C.ar 1 UNK 0.0072 7 C4 -2.0560 -3.3820 1.0500 C.ar 1 UNK 0.0352 8 H 0.7740 0.8020 -0.4800 H 1 UNK 0.2109 @BOND 1 1 2 1 2 1 4 1 3 2 8 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01044_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2750 0.2810 -0.0440 C.3 1 UNK 0.1387 2 O -0.1370 0.3490 -0.8990 O.3 1 UNK -0.3795 3 S -1.5370 -1.8700 1.6650 S.2 1 UNK -0.0884 4 C1 -1.6370 -1.1780 0.1190 C.ar 1 UNK 0.0338 5 C2 -2.0460 -2.0390 -0.8480 C.ar 1 UNK 0.0050 6 C3 -2.2930 -3.3340 -0.3060 C.ar 1 UNK 0.0072 7 C4 -2.0560 -3.3820 1.0500 C.ar 1 UNK 0.0352 8 C5 -2.3930 1.1280 -0.6650 C.3 1 UNK 0.0372 9 H 0.7740 0.8020 -0.4800 H 1 UNK 0.2108 @BOND 1 1 2 1 2 1 8 1 3 1 4 1 4 2 9 1 5 3 4 ar 6 3 7 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF01044_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2750 0.2810 -0.0440 C.3 1 UNK 0.1759 2 O -0.1370 0.3490 -0.8990 O.3 1 UNK -0.2181 3 S -1.5370 -1.8700 1.6650 S.2 1 UNK -0.0883 4 C1 -1.6370 -1.1780 0.1190 C.ar 1 UNK 0.0369 5 C2 -2.0460 -2.0390 -0.8480 C.ar 1 UNK 0.0051 6 C3 -2.2930 -3.3340 -0.3060 C.ar 1 UNK 0.0072 7 C4 -2.0560 -3.3820 1.0500 C.ar 1 UNK 0.0352 8 C5 -2.3930 1.1280 -0.6650 C.3 1 UNK 0.0118 9 H -3.3090 1.1440 -0.0560 H 1 UNK 0.0342 @BOND 1 1 2 1 2 1 8 1 3 1 4 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF01049_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9450 -0.7890 1.7660 C.ar 1 UNK 0.1337 2 C1 -1.2550 -0.9880 0.5760 C.ar 1 UNK 0.0367 3 C2 0.1120 -0.7170 0.5160 C.ar 1 UNK 0.0064 4 C3 0.7800 -0.2490 1.6480 C.ar 1 UNK 0.0424 5 C4 0.0810 -0.0520 2.8390 C.ar 1 UNK 0.0064 6 C5 -1.2860 -0.3230 2.8980 C.ar 1 UNK 0.0367 7 O -3.2870 -1.0570 1.8250 O.3 1 UNK -0.5055 8 O1 2.7780 0.4370 2.6090 O.2 1 UNK -0.2831 9 C6 2.2050 0.0330 1.5850 C.2 1 UNK 0.2342 10 H -3.8610 -0.9270 0.8960 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 7 10 1 10 8 9 2 @MOLECULE FDBF01049_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9450 -0.7890 1.7660 C.ar 1 UNK 0.1957 2 C1 -1.2550 -0.9880 0.5760 C.ar 1 UNK 0.0421 3 C2 0.1120 -0.7170 0.5160 C.ar 1 UNK 0.0058 4 C3 0.7800 -0.2490 1.6480 C.ar 1 UNK 0.0310 5 C4 0.0810 -0.0520 2.8390 C.ar 1 UNK 0.0058 6 C5 -1.2860 -0.3230 2.8980 C.ar 1 UNK 0.0421 7 O -3.2870 -1.0570 1.8250 O.3 1 UNK -0.2866 8 O1 2.7780 0.4370 2.6090 O.2 1 UNK -0.2957 9 C6 2.2050 0.0330 1.5850 C.2 1 UNK 0.1514 10 H 2.7710 -0.1180 0.6540 H 1 UNK 0.1082 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 8 9 2 10 9 10 1 @MOLECULE FDBF01049_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9910 0.8560 -0.6140 C.ar 1 UNK 0.1957 2 C1 0.0710 -0.1950 -0.7470 C.ar 1 UNK 0.0421 3 C2 -1.2750 -0.0030 -0.4370 C.ar 1 UNK 0.0058 4 C3 -1.7170 1.2430 0.0090 C.ar 1 UNK 0.0310 5 C4 -0.8130 2.2960 0.1450 C.ar 1 UNK 0.0058 6 C5 0.5330 2.1040 -0.1650 C.ar 1 UNK 0.0421 7 O -3.5200 2.5470 0.7280 O.2 1 UNK -0.2957 8 C6 -3.1210 1.4420 0.3310 C.2 1 UNK 0.1514 9 O1 2.2890 0.6710 -0.9150 O.3 1 UNK -0.2866 10 H -3.8680 0.6400 0.2370 H 1 UNK 0.1082 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 7 8 2 10 8 10 1 @MOLECULE FDBF01049_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9910 0.8560 -0.6140 C.ar 1 UNK 0.1337 2 C1 0.0710 -0.1950 -0.7470 C.ar 1 UNK 0.0367 3 C2 -1.2750 -0.0030 -0.4370 C.ar 1 UNK 0.0064 4 C3 -1.7170 1.2430 0.0090 C.ar 1 UNK 0.0424 5 C4 -0.8130 2.2960 0.1450 C.ar 1 UNK 0.0064 6 C5 0.5330 2.1040 -0.1650 C.ar 1 UNK 0.0367 7 O -3.5200 2.5470 0.7280 O.2 1 UNK -0.2831 8 C6 -3.1210 1.4420 0.3310 C.2 1 UNK 0.2342 9 O1 2.2890 0.6710 -0.9150 O.3 1 UNK -0.5055 10 H 2.9700 0.3330 -0.1200 H 1 UNK 0.2922 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 7 8 2 10 9 10 1 @MOLECULE FDBF01050_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9450 -0.7890 1.7660 C.ar 1 UNK 0.1381 2 C1 -1.2550 -0.9880 0.5760 C.ar 1 UNK 0.0370 3 C2 0.1120 -0.7170 0.5160 C.ar 1 UNK 0.0064 4 C3 0.7800 -0.2490 1.6480 C.ar 1 UNK 0.0424 5 C4 0.0810 -0.0520 2.8390 C.ar 1 UNK 0.0064 6 C5 -1.2860 -0.3230 2.8980 C.ar 1 UNK 0.0370 7 C6 -4.0280 -0.8890 0.6240 C.3 1 UNK 0.1805 8 O -3.2870 -1.0570 1.8250 O.3 1 UNK -0.4799 9 O1 2.7780 0.4370 2.6090 O.2 1 UNK -0.2831 10 C7 2.2050 0.0330 1.5850 C.2 1 UNK 0.2342 11 H -5.0630 -0.6190 0.8810 H 1 UNK 0.0811 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 11 1 10 7 8 1 11 9 10 2 @MOLECULE FDBF01050_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9450 -0.7890 1.7660 C.ar 1 UNK 0.1387 2 C1 -1.2550 -0.9880 0.5760 C.ar 1 UNK 0.0370 3 C2 0.1120 -0.7170 0.5160 C.ar 1 UNK 0.0056 4 C3 0.7800 -0.2490 1.6480 C.ar 1 UNK 0.0310 5 C4 0.0810 -0.0520 2.8390 C.ar 1 UNK 0.0056 6 C5 -1.2860 -0.3230 2.8980 C.ar 1 UNK 0.0370 7 C6 -4.0280 -0.8890 0.6240 C.3 1 UNK 0.2525 8 O -3.2870 -1.0570 1.8250 O.3 1 UNK -0.4714 9 O1 2.7780 0.4370 2.6090 O.2 1 UNK -0.2957 10 C7 2.2050 0.0330 1.5850 C.2 1 UNK 0.1514 11 H 2.7710 -0.1180 0.6540 H 1 UNK 0.1082 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 9 10 2 11 10 11 1 @MOLECULE FDBF01050_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.1340 1.4830 0.2850 C.3 1 UNK 0.2525 2 O 10.7200 0.1280 0.4950 O.3 1 UNK -0.4714 3 O1 4.4780 -0.0440 -0.8590 O.2 1 UNK -0.2957 4 C1 5.2280 -0.9810 -0.6400 C.2 1 UNK 0.1514 5 C2 6.6790 -0.6920 -0.3270 C.ar 1 UNK 0.0310 6 C3 7.2110 0.5670 -0.6180 C.ar 1 UNK 0.0056 7 C4 8.5510 0.8490 -0.3410 C.ar 1 UNK 0.0370 8 C5 9.3750 -0.1290 0.2270 C.ar 1 UNK 0.1387 9 C6 8.8410 -1.3840 0.5290 C.ar 1 UNK 0.0370 10 C7 7.4970 -1.6580 0.2640 C.ar 1 UNK 0.0056 11 H 4.8120 -1.9990 -0.6710 H 1 UNK 0.1082 @BOND 1 1 2 1 2 2 8 1 3 3 4 2 4 4 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01051_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4580 -0.5150 0.9800 C.3 1 UNK 0.1042 2 N -6.2560 -0.3140 -0.2300 N.3 1 UNK -0.2706 3 C1 -6.3210 -1.5550 -1.0150 C.3 1 UNK 0.0722 4 C2 -7.1100 -1.3480 -2.3080 C.3 1 UNK 0.0174 5 C3 -8.5080 -0.8100 -2.0250 C.3 1 UNK 0.0029 6 C4 -8.4320 0.4300 -1.1410 C.3 1 UNK 0.0174 7 C5 -7.6010 0.1670 0.1160 C.3 1 UNK 0.0722 8 C6 -4.0280 -0.8890 0.6240 C.3 1 UNK 0.1544 9 O -3.2870 -1.0570 1.8250 O.3 1 UNK -0.3805 10 H -2.2100 -0.8420 1.7780 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF01051_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3917 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0732 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0263 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK -0.0251 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0263 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0732 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0263 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0732 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0369 10 O -4.4050 -0.2330 -0.1520 O.3 1 UNK -0.2228 11 C8 -3.0140 0.0600 -0.1510 C.3 1 UNK 0.1601 12 H 2.8520 -0.0360 -0.6850 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 12 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 11 1 13 10 11 1 @MOLECULE FDBF01051_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3916 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0729 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0224 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK -0.0062 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0224 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0729 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0224 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0729 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0407 10 O -4.4050 -0.2330 -0.1520 O.3 1 UNK -0.3842 11 C8 -3.0140 0.0600 -0.1510 C.3 1 UNK 0.1151 12 H -4.9860 0.5660 0.3330 H 1 UNK 0.2103 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 5 1 9 5 6 1 10 7 8 1 11 9 11 1 12 10 11 1 13 10 12 1 @MOLECULE FDBF01052_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4580 -0.5150 0.9800 C.3 1 UNK 0.0211 2 C1 -1.9450 -0.7890 1.7660 C.ar 1 UNK 0.1385 3 C2 -1.2550 -0.9880 0.5760 C.ar 1 UNK 0.0370 4 C3 0.1120 -0.7170 0.5160 C.ar 1 UNK 0.0064 5 C4 0.7800 -0.2490 1.6480 C.ar 1 UNK 0.0424 6 C5 0.0810 -0.0520 2.8390 C.ar 1 UNK 0.0064 7 C6 -1.2860 -0.3230 2.8980 C.ar 1 UNK 0.0370 8 C7 -4.0280 -0.8890 0.6240 C.3 1 UNK 0.2009 9 O -3.2870 -1.0570 1.8250 O.3 1 UNK -0.4758 10 O1 2.7780 0.4370 2.6090 O.2 1 UNK -0.2831 11 C8 2.2050 0.0330 1.5850 C.2 1 UNK 0.2342 12 H -6.0580 -0.3640 0.0700 H 1 UNK 0.0350 @BOND 1 1 12 1 2 1 8 1 3 2 3 ar 4 2 9 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 11 1 9 5 6 ar 10 6 7 ar 11 8 9 1 12 10 11 2 @MOLECULE FDBF01052_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4580 -0.5150 0.9800 C.3 1 UNK 0.0512 2 C1 -1.9450 -0.7890 1.7660 C.ar 1 UNK 0.1386 3 C2 -1.2550 -0.9880 0.5760 C.ar 1 UNK 0.0370 4 C3 0.1120 -0.7170 0.5160 C.ar 1 UNK 0.0056 5 C4 0.7800 -0.2490 1.6480 C.ar 1 UNK 0.0310 6 C5 0.0810 -0.0520 2.8390 C.ar 1 UNK 0.0056 7 C6 -1.2860 -0.3230 2.8980 C.ar 1 UNK 0.0370 8 C7 -4.0280 -0.8890 0.6240 C.3 1 UNK 0.2055 9 O -3.2870 -1.0570 1.8250 O.3 1 UNK -0.4755 10 O1 2.7780 0.4370 2.6090 O.2 1 UNK -0.2957 11 C8 2.2050 0.0330 1.5850 C.2 1 UNK 0.1514 12 H 2.7710 -0.1180 0.6540 H 1 UNK 0.1082 @BOND 1 1 8 1 2 2 3 ar 3 2 9 1 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 8 9 1 11 10 11 2 12 11 12 1 @MOLECULE FDBF01052_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.7200 0.1280 0.4950 O.3 1 UNK -0.4755 2 C 11.1340 1.4830 0.2850 C.3 1 UNK 0.2055 3 C1 12.6470 1.6000 0.5480 C.3 1 UNK 0.0512 4 O1 4.4780 -0.0440 -0.8590 O.2 1 UNK -0.2957 5 C2 5.2280 -0.9810 -0.6400 C.2 1 UNK 0.1514 6 C3 6.6790 -0.6920 -0.3270 C.ar 1 UNK 0.0310 7 C4 7.2110 0.5670 -0.6180 C.ar 1 UNK 0.0056 8 C5 8.5510 0.8490 -0.3410 C.ar 1 UNK 0.0370 9 C6 9.3750 -0.1290 0.2270 C.ar 1 UNK 0.1386 10 C7 8.8410 -1.3840 0.5290 C.ar 1 UNK 0.0370 11 C8 7.4970 -1.6580 0.2640 C.ar 1 UNK 0.0056 12 H 4.8120 -1.9990 -0.6710 H 1 UNK 0.1082 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 4 5 2 5 5 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01053_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2374 2 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1641 3 C -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.1214 4 C1 -3.0280 0.3450 0.0110 C.ar 1 UNK 0.0331 5 C2 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.0398 6 C3 0.3120 -0.8480 -0.0120 C.ar 1 UNK 0.0821 7 C4 1.1710 0.0740 0.5710 C.ar 1 UNK 0.0191 8 C5 2.5460 -0.1640 0.5580 C.ar 1 UNK 0.0015 9 C6 3.0470 -1.3210 -0.0380 C.ar 1 UNK 0.0001 10 C7 2.1750 -2.2400 -0.6210 C.ar 1 UNK 0.0015 11 C8 0.8000 -2.0020 -0.6080 C.ar 1 UNK 0.0191 12 H -1.1530 1.5760 -0.0250 H 1 UNK 0.0837 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 12 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01053_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2288 2 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1735 3 C -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.0583 4 C1 -3.0280 0.3450 0.0110 C.ar 1 UNK 0.0330 5 C2 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.1013 6 C3 0.3120 -0.8480 -0.0120 C.ar 1 UNK 0.0828 7 C4 1.1710 0.0740 0.5710 C.ar 1 UNK 0.0191 8 C5 2.5460 -0.1640 0.5580 C.ar 1 UNK 0.0015 9 C6 3.0470 -1.3210 -0.0380 C.ar 1 UNK 0.0001 10 C7 2.1750 -2.2400 -0.6210 C.ar 1 UNK 0.0015 11 C8 0.8000 -2.0020 -0.6080 C.ar 1 UNK 0.0191 12 H -4.0250 -1.6760 0.0480 H 1 UNK 0.0854 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 12 1 7 4 5 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01053_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2281 2 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1635 3 C -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.1221 4 C1 -3.0280 0.3450 0.0110 C.ar 1 UNK 0.0431 5 C2 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.1020 6 C3 0.3120 -0.8480 -0.0120 C.ar 1 UNK 0.0828 7 C4 1.1710 0.0740 0.5710 C.ar 1 UNK 0.0185 8 C5 2.5460 -0.1640 0.5580 C.ar 1 UNK -0.0068 9 C6 3.0470 -1.3210 -0.0380 C.ar 1 UNK -0.0450 10 C7 2.1750 -2.2400 -0.6210 C.ar 1 UNK -0.0068 11 C8 0.8000 -2.0020 -0.6080 C.ar 1 UNK 0.0185 12 H 4.1310 -1.5090 -0.0480 H 1 UNK 0.0630 @BOND 1 1 6 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar @MOLECULE FDBF01054_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.4770 -1.1410 0.0590 F 1 UNK -0.1643 2 C -4.3330 -1.8840 0.0540 C.3 1 UNK 0.4365 3 F1 -4.4400 -2.7200 -1.0180 F 1 UNK -0.1643 4 F2 -4.3910 -2.6770 1.1610 F 1 UNK -0.1643 5 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2743 6 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1686 7 C1 -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.1734 8 C2 -3.0280 0.3450 0.0110 C.ar 1 UNK 0.0448 9 C3 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.0923 10 H 0.0200 -0.7970 -0.0090 H 1 UNK 0.1890 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 4 1 5 5 10 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01054_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.4770 -1.1410 0.0590 F 1 UNK -0.1643 2 C -4.3330 -1.8840 0.0540 C.3 1 UNK 0.4366 3 F1 -4.4400 -2.7200 -1.0180 F 1 UNK -0.1643 4 F2 -4.3910 -2.6770 1.1610 F 1 UNK -0.1643 5 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.1565 6 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1446 7 C1 -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.1750 8 C2 -3.0280 0.3450 0.0110 C.ar 1 UNK 0.0373 9 C3 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.0598 10 H -1.1530 1.5760 -0.0250 H 1 UNK 0.0855 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 4 1 5 5 9 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 1 @MOLECULE FDBF01055_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9890 1.8760 -0.0300 C.ar 1 UNK 0.0177 2 C1 -0.6420 2.5030 1.1670 C.ar 1 UNK 0.0012 3 C2 0.0260 3.7280 1.1450 C.ar 1 UNK -0.0042 4 C3 0.3460 4.3250 -0.0740 C.ar 1 UNK -0.0218 5 C4 -0.0010 3.6990 -1.2710 C.ar 1 UNK -0.0042 6 C5 -0.6680 2.4740 -1.2490 C.ar 1 UNK 0.0012 7 C6 1.0590 5.6350 -0.0990 C.3 1 UNK 0.0310 8 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2303 9 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1736 10 C7 -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.0582 11 C8 -3.0280 0.3450 0.0110 C.ar 1 UNK 0.0315 12 C9 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.0837 13 C10 0.3120 -0.8480 -0.0120 C.ar 1 UNK 0.0828 14 C11 1.1710 0.0740 0.5710 C.ar 1 UNK 0.0191 15 C12 2.5460 -0.1640 0.5580 C.ar 1 UNK 0.0015 16 C13 3.0470 -1.3210 -0.0380 C.ar 1 UNK 0.0001 17 C14 2.1750 -2.2400 -0.6210 C.ar 1 UNK 0.0015 18 C15 0.8000 -2.0020 -0.6080 C.ar 1 UNK 0.0191 19 H -4.0250 -1.6760 0.0480 H 1 UNK 0.0854 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 8 13 1 10 8 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 19 1 15 11 12 ar 16 13 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF01055_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9890 1.8760 -0.0300 C.ar 1 UNK 0.0177 2 C1 -0.6420 2.5030 1.1670 C.ar 1 UNK 0.0012 3 C2 0.0260 3.7280 1.1450 C.ar 1 UNK -0.0042 4 C3 0.3460 4.3250 -0.0740 C.ar 1 UNK -0.0218 5 C4 -0.0010 3.6990 -1.2710 C.ar 1 UNK -0.0042 6 C5 -0.6680 2.4740 -1.2490 C.ar 1 UNK 0.0012 7 C6 1.0590 5.6350 -0.0990 C.3 1 UNK 0.0310 8 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2296 9 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1635 10 C7 -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.1221 11 C8 -3.0280 0.3450 0.0110 C.ar 1 UNK 0.0416 12 C9 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.0844 13 C10 0.3120 -0.8480 -0.0120 C.ar 1 UNK 0.0828 14 C11 1.1710 0.0740 0.5710 C.ar 1 UNK 0.0185 15 C12 2.5460 -0.1640 0.5580 C.ar 1 UNK -0.0068 16 C13 3.0470 -1.3210 -0.0380 C.ar 1 UNK -0.0450 17 C14 2.1750 -2.2400 -0.6210 C.ar 1 UNK -0.0068 18 C15 0.8000 -2.0020 -0.6080 C.ar 1 UNK 0.0185 19 H 4.1310 -1.5090 -0.0480 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 8 13 1 10 8 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 18 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar @MOLECULE FDBF01056_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.4770 -1.1410 0.0590 F 1 UNK -0.1643 2 C -4.3330 -1.8840 0.0540 C.3 1 UNK 0.4365 3 F1 -4.4400 -2.7200 -1.0180 F 1 UNK -0.1643 4 F2 -4.3910 -2.6770 1.1610 F 1 UNK -0.1643 5 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2375 6 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1617 7 C1 -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.1733 8 C2 -3.0280 0.3450 0.0110 C.ar 1 UNK 0.0355 9 C3 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.0397 10 C4 0.3120 -0.8480 -0.0120 C.ar 1 UNK 0.0821 11 C5 1.1710 0.0740 0.5710 C.ar 1 UNK 0.0191 12 C6 2.5460 -0.1640 0.5580 C.ar 1 UNK 0.0015 13 C7 3.0470 -1.3210 -0.0380 C.ar 1 UNK 0.0001 14 C8 2.1750 -2.2400 -0.6210 C.ar 1 UNK 0.0015 15 C9 0.8000 -2.0020 -0.6080 C.ar 1 UNK 0.0191 16 H -1.1530 1.5760 -0.0250 H 1 UNK 0.0837 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 4 1 5 5 10 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 16 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01056_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.4770 -1.1410 0.0590 F 1 UNK -0.1643 2 C -4.3330 -1.8840 0.0540 C.3 1 UNK 0.4366 3 F1 -4.4400 -2.7200 -1.0180 F 1 UNK -0.1643 4 F2 -4.3910 -2.6770 1.1610 F 1 UNK -0.1643 5 N -1.0640 -0.6090 0.0010 N.ar 1 UNK -0.2282 6 N1 -1.9150 -1.6490 0.0230 N.ar 1 UNK -0.1611 7 C1 -3.1130 -1.0600 0.0290 C.ar 1 UNK 0.1740 8 C2 -3.0280 0.3450 0.0110 C.ar 1 UNK 0.0455 9 C3 -1.6790 0.6100 -0.0070 C.ar 1 UNK 0.1019 10 C4 0.3120 -0.8480 -0.0120 C.ar 1 UNK 0.0828 11 C5 1.1710 0.0740 0.5710 C.ar 1 UNK 0.0185 12 C6 2.5460 -0.1640 0.5580 C.ar 1 UNK -0.0068 13 C7 3.0470 -1.3210 -0.0380 C.ar 1 UNK -0.0450 14 C8 2.1750 -2.2400 -0.6210 C.ar 1 UNK -0.0068 15 C9 0.8000 -2.0020 -0.6080 C.ar 1 UNK 0.0185 16 H 4.1310 -1.5090 -0.0480 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 4 1 5 5 10 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 13 16 1 17 14 15 ar @MOLECULE FDBF01058_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6750 -0.7440 0.4140 N.pl3 1 UNK -0.2648 2 Br 0.5280 -2.8870 -0.0900 Br 1 UNK -0.0460 3 C 0.7450 -0.9930 0.0840 C.ar 1 UNK 0.0682 4 C1 -0.3770 -0.1960 0.3080 C.ar 1 UNK 0.0688 5 C2 -0.2280 1.1770 0.4310 C.ar 1 UNK 0.0179 6 C3 1.0420 1.7420 0.3290 C.ar 1 UNK 0.0220 7 C4 2.1700 0.9550 0.1060 C.ar 1 UNK 0.0995 8 N1 3.3850 1.5240 0.0110 N.ar 1 UNK -0.2407 9 C5 4.4390 0.7170 -0.2050 C.ar 1 UNK 0.1195 10 C6 4.2910 -0.6390 -0.3270 C.ar 1 UNK 0.1195 11 N2 3.0850 -1.2270 -0.2350 N.ar 1 UNK -0.2401 12 C7 2.0180 -0.4380 -0.0190 C.ar 1 UNK 0.1063 13 H -2.6280 -0.2690 0.1390 H 1 UNK 0.1700 @BOND 1 1 13 1 2 1 4 1 3 2 3 1 4 3 12 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01059_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 Br 0.5280 -2.8870 -0.0900 Br 1 UNK -0.0480 2 C 0.7450 -0.9930 0.0840 C.ar 1 UNK 0.0459 3 C1 -0.3770 -0.1960 0.3080 C.ar 1 UNK -0.0372 4 C2 -0.2280 1.1770 0.4310 C.ar 1 UNK -0.0062 5 C3 1.0420 1.7420 0.3290 C.ar 1 UNK 0.0200 6 C4 2.1700 0.9550 0.1060 C.ar 1 UNK 0.0994 7 N 3.3850 1.5240 0.0110 N.ar 1 UNK -0.2407 8 C5 4.4390 0.7170 -0.2050 C.ar 1 UNK 0.1195 9 C6 4.2910 -0.6390 -0.3270 C.ar 1 UNK 0.1195 10 N1 3.0850 -1.2270 -0.2350 N.ar 1 UNK -0.2402 11 C7 2.0180 -0.4380 -0.0190 C.ar 1 UNK 0.1045 12 H -1.3880 -0.6230 0.3900 H 1 UNK 0.0635 @BOND 1 1 2 1 2 2 11 ar 3 2 3 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01060_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8080 -3.5380 0.8060 C.3 1 UNK -0.0264 2 C1 4.7870 0.0960 -0.6160 C.3 1 UNK -0.0000 3 C2 1.1440 -2.6460 -0.3940 C.3 1 UNK -0.0045 4 C3 2.5740 -2.0950 -0.4350 C.3 1 UNK -0.0003 5 C4 2.8750 -1.2850 -1.6980 C.3 1 UNK -0.0000 6 C5 4.3290 -0.8010 -1.7730 C.3 1 UNK -0.0000 7 H 0.8720 -3.0560 1.7920 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 7 1 3 2 6 1 4 3 4 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF01060_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4000 -4.0840 0.1780 C.3 1 UNK -0.0003 2 C1 0.7650 -3.1860 -0.2880 C.3 1 UNK -0.0042 3 C2 0.8360 -3.0950 -1.8180 C.3 1 UNK -0.0003 4 C3 2.1290 -3.6930 0.2430 C.3 1 UNK -0.0264 5 C4 -2.9260 -4.3270 0.5010 C.3 1 UNK -0.0000 6 C5 -4.2960 -3.6840 0.3530 C.3 1 UNK -0.0000 7 C6 -1.7730 -3.4050 0.0940 C.3 1 UNK -0.0000 8 H 2.9920 -3.0610 -0.0130 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 4 8 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF01060_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2190 2.3800 -0.3790 C.3 1 UNK -0.0264 2 C1 -3.0950 2.5860 0.7610 C.3 1 UNK -0.0000 3 C2 0.7600 2.7870 0.0370 C.3 1 UNK -0.0003 4 C3 -0.6520 2.2000 0.1140 C.3 1 UNK -0.0000 5 C4 1.8160 1.7640 -0.3900 C.3 1 UNK -0.0045 6 C5 -1.6980 3.2040 0.6150 C.3 1 UNK -0.0000 7 H 3.9930 1.6690 -0.7020 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 5 1 3 2 6 1 4 3 5 1 5 3 4 1 6 4 6 1 @MOLECULE FDBF01060_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6530 -2.5620 0.1810 C.3 1 UNK -0.0045 2 C1 -4.1410 -2.6930 -0.4930 C.3 1 UNK -0.0000 3 C2 -3.8730 -3.8340 -1.4810 C.3 1 UNK -0.0000 4 C3 -0.6870 -2.5670 1.3680 C.3 1 UNK -0.0264 5 C4 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0000 6 C5 -3.0990 -2.7640 0.6460 C.3 1 UNK -0.0003 7 C6 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0000 8 H 0.3560 -2.4460 1.0420 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 4 1 3 2 3 1 4 2 7 1 5 2 6 1 6 4 8 1 7 5 7 1 @MOLECULE FDBF01060_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6530 -2.5620 0.1810 C.3 1 UNK -0.0264 2 C1 -4.1410 -2.6930 -0.4930 C.3 1 UNK -0.0003 3 C2 -3.8730 -3.8340 -1.4810 C.3 1 UNK -0.0000 4 C3 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0000 5 C4 -4.4290 1.2220 -0.9480 C.3 1 UNK -0.0000 6 C5 -3.0990 -2.7640 0.6460 C.3 1 UNK -0.0045 7 C6 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0000 8 H -0.9590 -2.5660 1.0350 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 8 1 3 2 3 1 4 2 7 1 5 2 6 1 6 4 7 1 7 4 5 1 @MOLECULE FDBF01060_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5030 -2.3210 -0.1370 C.3 1 UNK -0.0191 2 C1 2.9150 -2.6460 -1.6150 C.3 1 UNK -0.0042 3 C2 2.4450 -3.7170 0.5690 C.3 1 UNK -0.0042 4 C3 3.7140 -1.5430 0.5180 C.3 1 UNK -0.0039 5 C4 3.9820 -0.1600 -0.0960 C.3 1 UNK -0.0003 6 C5 5.1890 0.5530 0.5260 C.3 1 UNK -0.0000 7 C6 5.4470 1.9410 -0.0650 C.3 1 UNK -0.0000 8 H 1.5430 -1.7980 -0.0170 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 8 1 3 1 4 1 4 1 3 1 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF01060_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5030 -2.3210 -0.1370 C.3 1 UNK -0.0000 2 C1 2.9150 -2.6460 -1.6150 C.3 1 UNK -0.0000 3 C2 2.4450 -3.7170 0.5690 C.3 1 UNK -0.0000 4 C3 3.7140 -1.5430 0.5180 C.3 1 UNK -0.0000 5 C4 3.9820 -0.1600 -0.0960 C.3 1 UNK -0.0003 6 C5 5.1890 0.5530 0.5260 C.3 1 UNK -0.0045 7 C6 5.4470 1.9410 -0.0650 C.3 1 UNK -0.0264 8 H 6.3160 2.4200 0.4100 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF01060_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9810 -3.7070 0.2090 C.3 1 UNK -0.0000 2 C1 -3.0060 -2.8550 1.5920 C.3 1 UNK -0.0003 3 C2 -2.6010 -1.3810 1.4810 C.3 1 UNK -0.0045 4 C3 -1.8170 -3.8310 1.5000 C.3 1 UNK -0.0000 5 C4 -2.3110 -5.2670 1.7070 C.3 1 UNK -0.0000 6 C5 -3.8120 -0.4610 1.6730 C.3 1 UNK -0.0264 7 C6 -1.7320 -4.0230 -1.0890 C.3 1 UNK -0.0000 8 H -3.5570 0.6080 1.6190 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 4 1 3 2 3 1 4 2 4 1 5 3 6 1 6 4 5 1 7 6 8 1 @MOLECULE FDBF01060_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9810 -3.7070 0.2090 C.3 1 UNK -0.0000 2 C1 -3.0060 -2.8550 1.5920 C.3 1 UNK -0.0045 3 C2 -2.6010 -1.3810 1.4810 C.3 1 UNK -0.0264 4 C3 -1.8170 -3.8310 1.5000 C.3 1 UNK -0.0003 5 C4 -2.3110 -5.2670 1.7070 C.3 1 UNK -0.0000 6 C5 -0.8280 -3.8180 -2.3100 C.3 1 UNK -0.0000 7 C6 -1.7320 -4.0230 -1.0890 C.3 1 UNK -0.0000 8 H -3.4690 -0.7210 1.6190 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 4 1 3 2 3 1 4 2 4 1 5 3 8 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF01060_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5550 3.3610 -1.4850 C.3 1 UNK -0.0264 2 C1 -2.7440 2.9430 -0.0210 C.3 1 UNK -0.0045 3 C2 -3.1940 1.4870 0.1420 C.3 1 UNK -0.0003 4 C3 -2.6010 -1.3810 1.4810 C.3 1 UNK -0.0000 5 C4 -3.8120 -0.4610 1.6730 C.3 1 UNK -0.0000 6 C5 -3.4540 1.0370 1.5970 C.3 1 UNK -0.0000 7 C6 -4.5060 1.9170 2.2780 C.3 1 UNK -0.0000 8 H -2.1870 4.3840 -1.6510 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 6 1 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF01060_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3030 -1.7790 0.2440 C.3 1 UNK -0.0042 2 C1 -2.1720 -0.9210 -0.3380 C.3 1 UNK -0.0003 3 C2 -4.7190 -1.4340 -0.2690 C.3 1 UNK -0.0225 4 C3 -5.7200 -2.5340 0.1040 C.3 1 UNK -0.0045 5 C4 -0.8080 -1.3910 0.1770 C.3 1 UNK -0.0000 6 C5 0.3720 -0.5920 -0.3870 C.3 1 UNK -0.0000 7 H -5.0200 -0.4120 0.0050 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 3 1 3 2 5 1 4 3 7 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF01061_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4230 -0.3200 -2.1180 O.3 1 UNK -0.4828 2 C -2.5260 0.6080 -2.0620 C.3 1 UNK 0.1335 3 C1 -3.4140 0.3130 -0.8250 C.3 1 UNK 0.0418 4 C2 -2.5890 0.4370 0.4800 C.3 1 UNK 0.0391 5 C3 -3.4330 -0.0420 1.6730 C.3 1 UNK 0.0692 6 C4 -4.7530 0.6970 1.7280 C.2 1 UNK 0.1510 7 O1 -5.1990 1.1390 2.7870 O.2 1 UNK -0.2960 8 C5 -5.5540 0.7530 0.4510 C.3 1 UNK 0.0646 9 C6 -4.6780 1.1840 -0.7180 C.3 1 UNK 0.0115 10 C7 -1.2680 -0.2860 0.3260 C.ar 1 UNK 0.0508 11 C8 -0.7780 -0.6100 -0.9470 C.ar 1 UNK 0.1366 12 C9 0.4400 -1.2840 -1.0930 C.ar 1 UNK 0.0284 13 C10 1.2010 -1.6120 0.0250 C.ar 1 UNK -0.0389 14 C11 0.7480 -1.2630 1.2920 C.ar 1 UNK 0.0336 15 C12 -0.4720 -0.6010 1.4400 C.ar 1 UNK 0.1940 16 O2 -0.7810 -0.2160 2.7110 O.3 1 UNK -0.2868 17 C13 -3.3060 0.3500 -3.3640 C.3 1 UNK 0.0436 18 C14 -1.9630 2.0380 -2.1210 C.3 1 UNK 0.0436 19 H 2.1620 -2.1350 -0.0950 H 1 UNK 0.0632 @BOND 1 1 2 1 2 1 11 1 3 2 17 1 4 2 18 1 5 2 3 1 6 3 9 1 7 3 4 1 8 4 10 1 9 4 5 1 10 5 6 1 11 6 8 1 12 6 7 2 13 8 9 1 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 13 ar 18 13 19 1 19 13 14 ar 20 14 15 ar 21 15 16 1 @MOLECULE FDBF01062_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6850 -1.2020 0.0010 N.ar 1 UNK -0.2131 2 C 1.3090 -0.0050 0.0030 C.ar 1 UNK 0.1209 3 N1 0.6940 1.1970 0.0040 N.ar 1 UNK -0.2131 4 C1 -0.6470 1.1240 0.0030 C.ar 1 UNK 0.2012 5 N2 -1.3890 0.0050 0.0010 N.ar 1 UNK -0.2019 6 C2 -0.6550 -1.1200 0.0000 C.ar 1 UNK 0.2012 7 H 2.4090 -0.0090 0.0030 H 1 UNK 0.1048 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF01063_H_10 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1328 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0367 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3801 4 C2 1.9720 1.2340 -1.0670 C.ar 1 UNK 0.0042 5 C3 2.8790 1.7750 -0.1720 C.ar 1 UNK -0.0020 6 C4 3.9460 0.9960 0.2760 C.ar 1 UNK -0.0002 7 C5 4.0910 -0.3150 -0.1800 C.ar 1 UNK -0.0000 8 C6 3.1690 -0.8460 -1.0810 C.ar 1 UNK -0.0002 9 C7 2.1020 -0.0660 -1.5280 C.ar 1 UNK -0.0020 10 H -0.6990 1.8500 -0.1350 H 1 UNK 0.2108 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 3 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01063_H_11 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.7540 -0.9930 -0.0600 C.ar 1 UNK 0.0074 2 C1 7.9890 -0.6110 -0.5930 C.ar 1 UNK -0.0018 3 C2 9.1760 -0.9780 0.0460 C.ar 1 UNK -0.0002 4 C3 9.1320 -1.7310 1.2220 C.ar 1 UNK -0.0000 5 C4 7.9000 -2.1180 1.7560 C.ar 1 UNK -0.0002 6 C5 6.7150 -1.7510 1.1140 C.ar 1 UNK -0.0018 7 C6 4.4080 -1.7070 -0.5960 C.3 1 UNK 0.0113 8 O 5.7200 -0.3920 -2.1530 O.3 1 UNK -0.2186 9 C7 5.4560 -0.5820 -0.7580 C.3 1 UNK 0.1700 10 H 3.5980 -1.6210 -1.3350 H 1 UNK 0.0342 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 9 1 10 8 9 1 @MOLECULE FDBF01063_H_12 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4310 1.0570 2.5100 O.3 1 UNK -0.2183 2 C 1.8830 1.4070 1.2400 C.3 1 UNK 0.1743 3 C1 0.5500 0.7060 1.0900 C.ar 1 UNK 0.0071 4 C2 -0.6230 1.4520 0.9840 C.ar 1 UNK -0.0019 5 C3 -1.8510 0.8050 0.8450 C.ar 1 UNK -0.0009 6 C4 -1.9050 -0.5880 0.8110 C.ar 1 UNK -0.0083 7 C5 -0.7320 -1.3350 0.9170 C.ar 1 UNK -0.0453 8 C6 0.4960 -0.6880 1.0560 C.ar 1 UNK -0.0102 9 C7 2.8520 1.0180 0.1170 C.3 1 UNK 0.0405 10 H -0.7750 -2.4330 0.8910 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar @MOLECULE FDBF01063_H_13 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7930 2.3220 -0.7970 O.3 1 UNK -0.3801 2 C -0.2800 7.2520 0.0480 C.ar 1 UNK -0.0000 3 C1 -1.1260 6.4630 -0.7350 C.ar 1 UNK -0.0002 4 C2 -1.0010 5.0710 -0.7140 C.ar 1 UNK -0.0020 5 C3 -0.0350 4.4640 0.0940 C.ar 1 UNK 0.0042 6 C4 0.8060 5.2570 0.8810 C.ar 1 UNK -0.0020 7 C5 0.6880 6.6490 0.8550 C.ar 1 UNK -0.0002 8 C6 1.5760 2.5740 -0.1940 C.3 1 UNK 0.0367 9 C7 0.1120 2.9440 0.1260 C.3 1 UNK 0.1328 10 H -0.8290 1.2360 -0.6260 H 1 UNK 0.2108 @BOND 1 1 10 1 2 1 9 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF01063_H_14 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1910 0.6900 -1.2900 C.ar 1 UNK 0.0042 2 C1 2.7210 1.8420 -0.7320 C.ar 1 UNK -0.0020 3 C2 3.7660 1.7380 0.1860 C.ar 1 UNK -0.0002 4 C3 4.2670 0.4830 0.5340 C.ar 1 UNK -0.0000 5 C4 3.7230 -0.6670 -0.0360 C.ar 1 UNK -0.0002 6 C5 2.6780 -0.5640 -0.9540 C.ar 1 UNK -0.0020 7 C6 1.0590 0.8020 -2.2840 C.3 1 UNK 0.1328 8 C7 1.4130 0.1750 -3.6280 C.3 1 UNK 0.0367 9 O -0.0980 0.1630 -1.7530 O.3 1 UNK -0.3801 10 H -0.4200 0.6220 -0.8070 H 1 UNK 0.2108 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 9 10 1 @MOLECULE FDBF01063_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK -0.0000 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK -0.0467 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0086 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0006 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0003 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0024 7 C6 1.2350 0.9040 -0.3020 C.3 1 UNK 0.0404 8 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.2183 9 C7 0.4700 0.0280 0.6900 C.3 1 UNK 0.1738 10 H -0.8600 -2.3220 0.2140 H 1 UNK 0.0628 @BOND 1 1 2 ar 2 1 6 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 9 1 10 8 9 1 @MOLECULE FDBF01063_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK 0.0071 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK -0.0019 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK -0.0009 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK -0.0083 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK -0.0453 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK -0.0102 7 C6 1.2350 0.9040 -0.3020 C.3 1 UNK 0.0405 8 O 0.5000 0.6270 1.9850 O.3 1 UNK -0.2183 9 C7 0.4700 0.0280 0.6900 C.3 1 UNK 0.1743 10 H -3.7310 1.7120 -0.4080 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 7 9 1 10 8 9 1 @MOLECULE FDBF01063_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3801 2 C -1.1370 0.5690 -0.5880 C.3 1 UNK 0.1328 3 C1 -0.8480 0.8920 -2.0680 C.3 1 UNK 0.0367 4 C2 -2.4060 1.3130 -0.1520 C.ar 1 UNK 0.0042 5 C3 -3.6090 0.9300 -0.6950 C.ar 1 UNK -0.0020 6 C4 -4.7630 1.6070 -0.2980 C.ar 1 UNK -0.0002 7 C5 -4.6780 2.6460 0.6280 C.ar 1 UNK -0.0000 8 C6 -3.4410 3.0080 1.1590 C.ar 1 UNK -0.0002 9 C7 -2.2870 2.3320 0.7630 C.ar 1 UNK -0.0020 10 H 0.9170 0.5690 -0.1970 H 1 UNK 0.2108 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01063_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9350 1.6520 -0.3950 C.3 1 UNK 0.0113 2 C1 0.3340 0.2980 0.0190 C.3 1 UNK 0.1700 3 O -0.7730 -0.0010 -0.8340 O.3 1 UNK -0.2186 4 C2 1.3080 -0.8540 -0.0600 C.ar 1 UNK 0.0074 5 C3 1.4120 -1.5730 -1.2400 C.ar 1 UNK -0.0018 6 C4 2.3120 -2.6370 -1.3130 C.ar 1 UNK -0.0002 7 C5 3.0930 -2.9670 -0.2060 C.ar 1 UNK -0.0000 8 C6 2.9760 -2.2330 0.9740 C.ar 1 UNK -0.0002 9 C7 2.0770 -1.1690 1.0480 C.ar 1 UNK -0.0018 10 H 1.8050 1.9400 0.2130 H 1 UNK 0.0342 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01063_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0280 -0.7310 1.3540 C.ar 1 UNK 0.0077 2 C1 -2.9550 0.2920 1.5560 C.ar 1 UNK -0.0025 3 C2 -4.2630 0.1490 1.0950 C.ar 1 UNK -0.0086 4 C3 -4.6460 -1.0170 0.4320 C.ar 1 UNK -0.0451 5 C4 -3.7190 -2.0400 0.2300 C.ar 1 UNK -0.0086 6 C5 -2.4110 -1.8970 0.6910 C.ar 1 UNK -0.0025 7 O -0.6540 -0.4980 3.2810 O.3 1 UNK -0.2183 8 C6 -0.6110 -0.5770 1.8550 C.3 1 UNK 0.1743 9 C7 0.1110 0.6630 1.3060 C.3 1 UNK 0.0405 10 H -5.6780 -1.1300 0.0680 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF01063_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.1274 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK 0.0332 3 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.2254 4 C2 -1.8730 -0.7090 0.2050 C.ar 1 UNK 0.0014 5 C3 -2.9550 0.0150 0.6450 C.ar 1 UNK -0.0022 6 C4 -4.2300 -0.3930 0.2540 C.ar 1 UNK -0.0003 7 C5 -4.3850 -1.5120 -0.5650 C.ar 1 UNK -0.0000 8 C6 -3.2630 -2.2220 -0.9930 C.ar 1 UNK -0.0003 9 C7 -1.9880 -1.8150 -0.6020 C.ar 1 UNK -0.0022 10 H -0.2560 0.7640 0.2920 H 1 UNK 0.0685 @BOND 1 1 3 1 2 1 4 1 3 1 10 1 4 1 2 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01063_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5180 1.3170 0.2790 C.ar 1 UNK 0.0074 2 C1 1.7270 1.5130 -1.0660 C.ar 1 UNK -0.0018 3 C2 2.2100 2.7500 -1.4930 C.ar 1 UNK -0.0002 4 C3 2.4700 3.7560 -0.5620 C.ar 1 UNK -0.0000 5 C4 2.2470 3.5250 0.7950 C.ar 1 UNK -0.0002 6 C5 1.7640 2.2870 1.2220 C.ar 1 UNK -0.0018 7 C6 -0.5520 0.0010 0.9630 C.3 1 UNK 0.0113 8 O 1.5830 -0.2760 2.0400 O.3 1 UNK -0.2186 9 C7 0.9870 -0.0410 0.7470 C.3 1 UNK 0.1700 10 H -1.1350 0.2980 0.0780 H 1 UNK 0.0342 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 9 1 10 8 9 1 @MOLECULE FDBF01063_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2840 -2.9910 -0.6860 C.ar 1 UNK -0.0468 2 C1 3.6120 -4.2080 -0.0880 C.ar 1 UNK -0.0027 3 C2 3.8870 -5.3220 -0.8810 C.ar 1 UNK -0.0025 4 C3 3.8330 -5.2200 -2.2710 C.ar 1 UNK -0.0003 5 C4 3.5050 -4.0040 -2.8690 C.ar 1 UNK -0.0006 6 C5 3.2300 -2.8890 -2.0760 C.ar 1 UNK -0.0086 7 O 4.1010 -3.0960 1.9970 O.3 1 UNK -0.2212 8 C6 3.6760 -4.3410 1.3980 C.3 1 UNK 0.1449 9 C7 4.6880 -5.3950 1.9130 C.3 1 UNK 0.0375 10 C8 2.2810 -4.6620 1.9780 C.3 1 UNK 0.0375 11 H 3.0650 -2.1020 -0.0770 H 1 UNK 0.0628 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 11 8 10 1 @MOLECULE FDBF01063_H_9 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4710 -0.9830 -0.0120 C.ar 1 UNK 0.0077 2 C1 0.4320 -1.4170 -0.9660 C.ar 1 UNK -0.0025 3 C2 1.7970 -1.2300 -0.7470 C.ar 1 UNK -0.0086 4 C3 2.2370 -0.6110 0.4240 C.ar 1 UNK -0.0451 5 C4 1.3120 -0.1810 1.3750 C.ar 1 UNK -0.0086 6 C5 -0.0530 -0.3680 1.1550 C.ar 1 UNK -0.0025 7 O -2.4470 -2.0680 0.7570 O.3 1 UNK -0.2183 8 C6 -1.9520 -1.1870 -0.2500 C.3 1 UNK 0.1743 9 C7 -2.7150 0.1430 -0.2160 C.3 1 UNK 0.0405 10 H 3.3130 -0.4640 0.5960 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF01066_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -6.9630 1.3320 -0.7250 N.ar 1 UNK -0.2121 2 C -6.6190 0.2440 0.0140 C.ar 1 UNK 0.2203 3 N1 -7.5000 -0.5440 0.6880 N.ar 1 UNK -0.2121 4 C1 -8.8000 -0.1940 0.5960 C.ar 1 UNK 0.1034 5 C2 -9.2520 0.8910 -0.1270 C.ar 1 UNK 0.0414 6 C3 -8.2790 1.6250 -0.7740 C.ar 1 UNK 0.1034 7 N2 -2.5240 -0.9010 0.0120 N.3 1 UNK -0.2946 8 C4 -2.8790 0.5230 -0.0250 C.3 1 UNK 0.0904 9 C5 -4.2730 0.7280 -0.6230 C.3 1 UNK 0.1107 10 N3 -5.2620 -0.0900 0.0870 N.pl3 1 UNK -0.2754 11 C6 -4.9080 -1.5040 0.2640 C.3 1 UNK 0.1107 12 C7 -3.4940 -1.6360 0.8340 C.3 1 UNK 0.0904 13 H -1.5050 -1.0350 0.4050 H 1 UNK 0.1233 @BOND 1 1 6 ar 2 1 2 ar 3 2 10 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 13 1 10 7 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF01071_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3140 0.1130 -0.7290 C.3 1 UNK 0.1005 2 O 3.4960 1.8200 1.1090 O.2 1 UNK -0.2745 3 C1 4.1610 0.8780 0.6700 C.2 1 UNK 0.2313 4 N 3.6730 -0.0820 -0.2350 N.am 1 UNK -0.2299 5 C2 4.3530 -1.2340 -0.6700 C.2 1 UNK 0.2313 6 O1 3.8620 -2.1010 -1.3970 O.2 1 UNK -0.2745 7 C3 5.7520 -1.4190 -0.1300 C.3 1 UNK 0.0861 8 C4 6.4500 -0.1000 0.1740 C.3 1 UNK 0.0173 9 C5 6.7800 0.7140 -1.0890 C.3 1 UNK 0.0010 10 C6 7.9250 1.6390 -0.6800 C.3 1 UNK 0.0000 11 C7 8.6090 0.9690 0.5100 C.3 1 UNK 0.0000 12 C8 7.8570 -0.3370 0.7500 C.3 1 UNK 0.0010 13 C9 5.5740 0.6680 1.1660 C.3 1 UNK 0.0861 14 C10 -0.1570 -0.3710 -0.3650 C.3 1 UNK -0.0246 15 C11 1.2710 -0.5530 0.1620 C.3 1 UNK 0.0174 16 H -0.8860 -0.8800 0.2830 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 15 1 3 2 3 2 4 3 4 am 5 3 13 1 6 4 5 am 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 1 11 8 12 1 12 8 13 1 13 9 10 1 14 10 11 1 15 11 12 1 16 14 15 1 17 14 16 1 @MOLECULE FDBF01071_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3140 0.1130 -0.7290 C.3 1 UNK 0.1009 2 O 3.4960 1.8200 1.1090 O.2 1 UNK -0.2745 3 C1 4.1610 0.8780 0.6700 C.2 1 UNK 0.2313 4 N 3.6730 -0.0820 -0.2350 N.am 1 UNK -0.2299 5 C2 4.3530 -1.2340 -0.6700 C.2 1 UNK 0.2313 6 O1 3.8620 -2.1010 -1.3970 O.2 1 UNK -0.2745 7 C3 5.7520 -1.4190 -0.1300 C.3 1 UNK 0.0861 8 C4 6.4500 -0.1000 0.1740 C.3 1 UNK 0.0173 9 C5 6.7800 0.7140 -1.0890 C.3 1 UNK 0.0010 10 C6 7.9250 1.6390 -0.6800 C.3 1 UNK 0.0000 11 C7 8.6090 0.9690 0.5100 C.3 1 UNK 0.0000 12 C8 7.8570 -0.3370 0.7500 C.3 1 UNK 0.0010 13 C9 5.5740 0.6680 1.1660 C.3 1 UNK 0.0861 14 C10 -1.1700 -1.0790 0.5350 C.3 1 UNK -0.0263 15 C11 -0.1570 -0.3710 -0.3650 C.3 1 UNK -0.0028 16 C12 1.2710 -0.5530 0.1620 C.3 1 UNK 0.0216 17 H -2.1880 -0.9450 0.1420 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 16 1 3 2 3 2 4 3 4 am 5 3 13 1 6 4 5 am 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 1 11 8 12 1 12 8 13 1 13 9 10 1 14 10 11 1 15 11 12 1 16 14 15 1 17 14 17 1 18 15 16 1 @MOLECULE FDBF01072_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3140 0.1130 -0.7290 C.3 1 UNK 0.0752 2 O 3.4960 1.8200 1.1090 O.2 1 UNK -0.2745 3 C1 4.1610 0.8780 0.6700 C.2 1 UNK 0.2310 4 N 3.6730 -0.0820 -0.2350 N.am 1 UNK -0.2343 5 C2 4.3530 -1.2340 -0.6700 C.2 1 UNK 0.2310 6 O1 3.8620 -2.1010 -1.3970 O.2 1 UNK -0.2745 7 C3 5.7520 -1.4190 -0.1300 C.3 1 UNK 0.0861 8 C4 6.4500 -0.1000 0.1740 C.3 1 UNK 0.0173 9 C5 6.7800 0.7140 -1.0890 C.3 1 UNK 0.0010 10 C6 7.9250 1.6390 -0.6800 C.3 1 UNK 0.0000 11 C7 8.6090 0.9690 0.5100 C.3 1 UNK 0.0000 12 C8 7.8570 -0.3370 0.7500 C.3 1 UNK 0.0010 13 C9 5.5740 0.6680 1.1660 C.3 1 UNK 0.0861 14 H 1.5620 -0.3680 -0.0860 H 1 UNK 0.0544 @BOND 1 1 4 1 2 1 14 1 3 2 3 2 4 3 4 am 5 3 13 1 6 4 5 am 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 1 11 8 12 1 12 8 13 1 13 9 10 1 14 10 11 1 15 11 12 1 @MOLECULE FDBF01072_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3140 0.1130 -0.7290 C.3 1 UNK 0.0963 2 O 3.4960 1.8200 1.1090 O.2 1 UNK -0.2745 3 C1 4.1610 0.8780 0.6700 C.2 1 UNK 0.2313 4 N 3.6730 -0.0820 -0.2350 N.am 1 UNK -0.2303 5 C2 4.3530 -1.2340 -0.6700 C.2 1 UNK 0.2313 6 O1 3.8620 -2.1010 -1.3970 O.2 1 UNK -0.2745 7 C3 5.7520 -1.4190 -0.1300 C.3 1 UNK 0.0861 8 C4 6.4500 -0.1000 0.1740 C.3 1 UNK 0.0173 9 C5 6.7800 0.7140 -1.0890 C.3 1 UNK 0.0010 10 C6 7.9250 1.6390 -0.6800 C.3 1 UNK 0.0000 11 C7 8.6090 0.9690 0.5100 C.3 1 UNK 0.0000 12 C8 7.8570 -0.3370 0.7500 C.3 1 UNK 0.0010 13 C9 5.5740 0.6680 1.1660 C.3 1 UNK 0.0861 14 C10 1.2710 -0.5530 0.1620 C.3 1 UNK -0.0043 15 H 0.2460 -0.4220 -0.2160 H 1 UNK 0.0330 @BOND 1 1 4 1 2 1 14 1 3 2 3 2 4 3 4 am 5 3 13 1 6 4 5 am 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 1 11 8 12 1 12 8 13 1 13 9 10 1 14 10 11 1 15 11 12 1 16 14 15 1 @MOLECULE FDBF01072_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4960 1.8200 1.1090 O.2 1 UNK -0.2747 2 C 4.1610 0.8780 0.6700 C.2 1 UNK 0.2281 3 N 3.6730 -0.0820 -0.2350 N.am 1 UNK -0.2553 4 C1 4.3530 -1.2340 -0.6700 C.2 1 UNK 0.2281 5 O1 3.8620 -2.1010 -1.3970 O.2 1 UNK -0.2747 6 C2 5.7520 -1.4190 -0.1300 C.3 1 UNK 0.0859 7 C3 6.4500 -0.1000 0.1740 C.3 1 UNK 0.0173 8 C4 6.7800 0.7140 -1.0890 C.3 1 UNK 0.0010 9 C5 7.9250 1.6390 -0.6800 C.3 1 UNK 0.0000 10 C6 8.6090 0.9690 0.5100 C.3 1 UNK 0.0000 11 C7 7.8570 -0.3370 0.7500 C.3 1 UNK 0.0010 12 C8 5.5740 0.6680 1.1660 C.3 1 UNK 0.0859 13 H 2.6480 0.0650 -0.6080 H 1 UNK 0.1575 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 7 12 1 12 8 9 1 13 9 10 1 14 10 11 1 @MOLECULE FDBF01073_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2172 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3468 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1776 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0902 5 H 7.6690 2.7180 0.3720 H 1 UNK 0.2171 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 2 5 1 @MOLECULE FDBF01073_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2509 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.1748 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1748 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0577 5 H 3.5940 2.4210 -0.4230 H 1 UNK 0.0410 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 5 1 @MOLECULE FDBF01075_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5060 3.1960 0.1540 O.2 1 UNK -0.2748 2 C 3.1980 2.3560 -0.3980 C.2 1 UNK 0.2265 3 N 2.6910 1.2190 -0.9190 N.am 1 UNK -0.2716 4 C1 3.5450 0.2550 -1.5820 C.3 1 UNK 0.0897 5 C2 2.5680 -0.9170 -1.8040 C.3 1 UNK -0.0003 6 C3 1.1490 -0.3160 -1.6900 C.3 1 UNK 0.0289 7 C4 1.2740 0.9410 -0.8080 C.3 1 UNK 0.1787 8 O1 -0.2240 0.8930 1.0240 O.co2 1 UNK -0.2438 9 C5 0.9260 0.5890 0.6110 C.2 1 UNK 0.3824 10 O2 1.8000 0.0250 1.3230 O.co2 1 UNK -0.2438 11 C6 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0948 12 H 2.7180 -1.6620 -1.0090 H 1 UNK 0.0333 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 5 12 1 9 6 7 1 10 7 9 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01075_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5060 3.1960 0.1540 O.2 1 UNK -0.2752 2 C 3.1980 2.3560 -0.3980 C.2 1 UNK 0.2217 3 N 2.6910 1.2190 -0.9190 N.am 1 UNK -0.2716 4 C1 3.5450 0.2550 -1.5820 C.3 1 UNK 0.0939 5 C2 2.5680 -0.9170 -1.8040 C.3 1 UNK 0.0238 6 C3 1.1490 -0.3160 -1.6900 C.3 1 UNK 0.0332 7 C4 1.2740 0.9410 -0.8080 C.3 1 UNK 0.1790 8 O1 -0.2240 0.8930 1.0240 O.co2 1 UNK -0.2438 9 C5 0.9260 0.5890 0.6110 C.2 1 UNK 0.3825 10 O2 1.8000 0.0250 1.3230 O.co2 1 UNK -0.2438 11 C6 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0593 12 H 5.1330 2.3650 0.4790 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 9 1 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF01075_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4040 0.5690 0.0300 C.3 1 UNK 0.0593 2 O 1.0400 -1.2700 1.4990 O.2 1 UNK -0.2752 3 C1 1.5970 -0.8580 0.4790 C.2 1 UNK 0.2217 4 N 2.4300 -1.6270 -0.3180 N.am 1 UNK -0.2716 5 C2 2.5960 -3.0610 -0.1210 C.3 1 UNK 0.1790 6 C3 3.1850 -3.5670 -1.4330 C.3 1 UNK 0.0332 7 C4 3.9630 -2.3630 -1.9600 C.3 1 UNK 0.0238 8 C5 3.1080 -1.1800 -1.5310 C.3 1 UNK 0.0939 9 O1 3.2840 -4.3940 1.6870 O.co2 1 UNK -0.2438 10 C6 3.5480 -3.2430 1.0230 C.2 1 UNK 0.3825 11 O2 4.4430 -2.4660 1.3210 O.co2 1 UNK -0.2438 12 H 0.3780 0.8380 0.3220 H 1 UNK 0.0409 @BOND 1 1 12 1 2 1 3 1 3 2 3 2 4 3 4 am 5 4 8 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01077_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2207 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3427 3 O1 4.6410 2.8540 2.2050 O.2 1 UNK -0.2897 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0970 5 C1 5.4180 0.3980 1.3980 C.3 1 UNK 0.0970 6 H 7.6690 2.7180 0.3720 H 1 UNK 0.2176 @BOND 1 1 4 1 2 1 2 1 3 1 5 1 4 1 3 2 5 2 6 1 @MOLECULE FDBF01077_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2506 2 O 6.9180 2.8120 1.1710 O.2 1 UNK -0.2872 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1682 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0636 5 C1 5.4180 0.3980 1.3980 C.3 1 UNK 0.0994 6 H 3.5940 2.4210 -0.4230 H 1 UNK 0.0417 @BOND 1 1 4 1 2 1 2 2 3 1 5 1 4 1 3 1 5 4 6 1 @MOLECULE FDBF01078_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2167 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3468 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1776 4 C 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0100 5 C1 5.4180 0.3980 1.3980 C.3 1 UNK 0.0807 6 H 7.6690 2.7180 0.3720 H 1 UNK 0.2171 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 2 6 1 5 4 5 1 @MOLECULE FDBF01078_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2548 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.1745 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1745 4 C 5.9740 -0.3970 0.2040 C.3 1 UNK -0.0168 5 C1 5.4180 0.3980 1.3980 C.3 1 UNK 0.0791 6 H 6.6200 -1.2070 0.5720 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 6 1 5 4 5 1 @MOLECULE FDBF01079_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5060 3.1960 0.1540 O.2 1 UNK -0.2793 2 C 3.1980 2.3560 -0.3980 C.2 1 UNK 0.2040 3 N 2.6910 1.2190 -0.9190 N.am 1 UNK -0.2745 4 C1 3.5450 0.2550 -1.5820 C.3 1 UNK 0.0936 5 C2 2.5680 -0.9170 -1.8040 C.3 1 UNK 0.0221 6 C3 1.1490 -0.3160 -1.6900 C.3 1 UNK 0.0332 7 C4 1.2740 0.9410 -0.8080 C.3 1 UNK 0.1788 8 O1 -0.2240 0.8930 1.0240 O.co2 1 UNK -0.2438 9 C5 0.9260 0.5890 0.6110 C.2 1 UNK 0.3825 10 O2 1.8000 0.0250 1.3230 O.co2 1 UNK -0.2438 11 C6 2.7780 -1.9610 -0.6890 C.3 1 UNK 0.0017 12 C7 1.6760 -3.0390 -0.7460 C.3 1 UNK 0.0001 13 C8 1.8870 -4.0550 0.3950 C.3 1 UNK 0.0000 14 C9 3.2680 -4.7250 0.2430 C.3 1 UNK 0.0000 15 C10 4.3770 -3.6540 0.2810 C.3 1 UNK 0.0000 16 C11 4.1570 -2.6330 -0.8530 C.3 1 UNK 0.0001 17 H 4.2810 2.5350 -0.4680 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 17 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 7 1 10 7 9 1 11 8 9 ar 12 9 10 ar 13 11 16 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF01079_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5060 3.1960 0.1540 O.2 1 UNK -0.2752 2 C 3.1980 2.3560 -0.3980 C.2 1 UNK 0.2217 3 N 2.6910 1.2190 -0.9190 N.am 1 UNK -0.2716 4 C1 3.5450 0.2550 -1.5820 C.3 1 UNK 0.0939 5 C2 2.5680 -0.9170 -1.8040 C.3 1 UNK 0.0221 6 C3 1.1490 -0.3160 -1.6900 C.3 1 UNK 0.0332 7 C4 1.2740 0.9410 -0.8080 C.3 1 UNK 0.1790 8 O1 -0.2240 0.8930 1.0240 O.co2 1 UNK -0.2438 9 C5 0.9260 0.5890 0.6110 C.2 1 UNK 0.3825 10 O2 1.8000 0.0250 1.3230 O.co2 1 UNK -0.2438 11 C6 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0593 12 C7 2.7780 -1.9610 -0.6890 C.3 1 UNK 0.0017 13 C8 1.6760 -3.0390 -0.7460 C.3 1 UNK 0.0001 14 C9 1.8870 -4.0550 0.3950 C.3 1 UNK 0.0000 15 C10 3.2680 -4.7250 0.2430 C.3 1 UNK 0.0000 16 C11 4.3770 -3.6540 0.2810 C.3 1 UNK 0.0000 17 C12 4.1570 -2.6330 -0.8530 C.3 1 UNK 0.0001 18 H 5.1330 2.3650 0.4790 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 5 12 1 9 6 7 1 10 7 9 1 11 8 9 ar 12 9 10 ar 13 11 18 1 14 12 17 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 @MOLECULE FDBF01080_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2201 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3427 3 O1 4.6410 2.8540 2.2050 O.2 1 UNK -0.2897 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0970 5 C1 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0108 6 C2 5.4180 0.3980 1.3980 C.3 1 UNK 0.0869 7 H 7.6690 2.7180 0.3720 H 1 UNK 0.2176 @BOND 1 1 4 1 2 1 2 1 3 1 6 1 4 1 3 2 5 2 7 1 6 5 6 1 @MOLECULE FDBF01080_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2500 2 O 6.9180 2.8120 1.1710 O.2 1 UNK -0.2872 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1682 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0636 5 C1 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0108 6 C2 5.4180 0.3980 1.3980 C.3 1 UNK 0.0892 7 H 3.5940 2.4210 -0.4230 H 1 UNK 0.0417 @BOND 1 1 4 1 2 1 2 2 3 1 6 1 4 1 3 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF01080_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2543 2 O 6.9180 2.8120 1.1710 O.2 1 UNK -0.2869 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1678 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0997 5 C1 5.9740 -0.3970 0.2040 C.3 1 UNK -0.0161 6 C2 5.4180 0.3980 1.3980 C.3 1 UNK 0.0850 7 H 6.6200 -1.2070 0.5720 H 1 UNK 0.0318 @BOND 1 1 4 1 2 1 2 2 3 1 6 1 4 1 3 1 5 5 7 1 6 5 6 1 @MOLECULE FDBF01081_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2167 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3468 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1776 4 C 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0095 5 C1 5.4180 0.3980 1.3980 C.3 1 UNK 0.0807 6 C2 6.8780 -1.5300 0.7190 C.3 1 UNK 0.0005 7 H 7.6690 2.7180 0.3720 H 1 UNK 0.2171 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 2 7 1 5 4 6 1 6 4 5 1 @MOLECULE FDBF01081_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2551 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.1745 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1745 4 C 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0051 5 C1 5.4180 0.3980 1.3980 C.3 1 UNK 0.0833 6 C2 6.8780 -1.5300 0.7190 C.3 1 UNK -0.0259 7 H 7.4150 -1.9760 -0.1320 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 6 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF01082_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2167 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3468 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1776 4 C 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0095 5 C1 5.4180 0.3980 1.3980 C.3 1 UNK 0.0807 6 C2 6.8780 -1.5300 0.7190 C.3 1 UNK 0.0005 7 C3 7.6290 -2.1540 -0.4720 C.3 1 UNK 0.0000 8 H 7.6690 2.7180 0.3720 H 1 UNK 0.2171 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 2 8 1 5 4 6 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF01082_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2552 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.1745 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1745 4 C 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0093 5 C1 5.4180 0.3980 1.3980 C.3 1 UNK 0.0836 6 C2 6.8780 -1.5300 0.7190 C.3 1 UNK -0.0040 7 C3 7.6290 -2.1540 -0.4720 C.3 1 UNK -0.0264 8 H 8.5980 -2.5460 -0.1290 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 6 1 5 4 5 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF01083_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2201 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3427 3 O1 4.6410 2.8540 2.2050 O.2 1 UNK -0.2897 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0970 5 C1 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0102 6 C2 5.4180 0.3980 1.3980 C.3 1 UNK 0.0869 7 C3 6.8780 -1.5300 0.7190 C.3 1 UNK 0.0006 8 H 7.6690 2.7180 0.3720 H 1 UNK 0.2176 @BOND 1 1 4 1 2 1 2 1 3 1 6 1 4 1 3 2 5 2 8 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF01083_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2500 2 O 6.9180 2.8120 1.1710 O.2 1 UNK -0.2872 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1682 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0636 5 C1 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0103 6 C2 5.4180 0.3980 1.3980 C.3 1 UNK 0.0892 7 C3 6.8780 -1.5300 0.7190 C.3 1 UNK 0.0006 8 H 3.5940 2.4210 -0.4230 H 1 UNK 0.0417 @BOND 1 1 4 1 2 1 2 2 3 1 6 1 4 1 3 1 5 4 8 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF01083_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2546 2 O 6.9180 2.8120 1.1710 O.2 1 UNK -0.2869 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1678 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0998 5 C1 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0058 6 C2 5.4180 0.3980 1.3980 C.3 1 UNK 0.0892 7 C3 6.8780 -1.5300 0.7190 C.3 1 UNK -0.0258 8 H 7.4150 -1.9760 -0.1320 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 2 2 3 1 6 1 4 1 3 1 5 5 7 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF01084_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2201 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3427 3 O1 4.6410 2.8540 2.2050 O.2 1 UNK -0.2897 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0970 5 C1 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0102 6 C2 5.4180 0.3980 1.3980 C.3 1 UNK 0.0869 7 C3 6.8780 -1.5300 0.7190 C.3 1 UNK 0.0006 8 C4 7.6290 -2.1540 -0.4720 C.3 1 UNK 0.0000 9 H 7.6690 2.7180 0.3720 H 1 UNK 0.2176 @BOND 1 1 4 1 2 1 2 1 3 1 6 1 4 1 3 2 5 2 9 1 6 5 7 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF01084_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2500 2 O 6.9180 2.8120 1.1710 O.2 1 UNK -0.2872 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1682 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0636 5 C1 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0103 6 C2 5.4180 0.3980 1.3980 C.3 1 UNK 0.0892 7 C3 6.8780 -1.5300 0.7190 C.3 1 UNK 0.0006 8 C4 7.6290 -2.1540 -0.4720 C.3 1 UNK 0.0000 9 H 3.5940 2.4210 -0.4230 H 1 UNK 0.0417 @BOND 1 1 4 1 2 1 2 2 3 1 6 1 4 1 3 1 5 4 9 1 6 5 7 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF01084_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2546 2 O 6.9180 2.8120 1.1710 O.2 1 UNK -0.2869 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1678 4 C 4.6760 2.6010 -0.4930 C.3 1 UNK 0.0998 5 C1 5.9740 -0.3970 0.2040 C.3 1 UNK 0.0100 6 C2 5.4180 0.3980 1.3980 C.3 1 UNK 0.0895 7 C3 6.8780 -1.5300 0.7190 C.3 1 UNK -0.0040 8 C4 7.6290 -2.1540 -0.4720 C.3 1 UNK -0.0264 9 H 8.5980 -2.5460 -0.1290 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 2 2 3 1 6 1 4 1 3 1 5 5 7 1 6 5 6 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF01085_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2328 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.1786 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1786 4 H 4.9790 2.4440 0.1520 H 1 UNK 0.1244 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 @MOLECULE FDBF01085_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 5.4360 2.2080 1.1240 P.3 1 UNK 0.2918 2 O 6.9180 2.8120 1.1710 O.3 1 UNK -0.3411 3 O1 4.6410 2.8540 2.2050 O.3 1 UNK -0.1682 4 H 7.6690 2.7180 0.3720 H 1 UNK 0.2175 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 @MOLECULE FDBF01086_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5060 3.1960 0.1540 O.2 1 UNK -0.2649 2 C 3.1980 2.3560 -0.3980 C.2 1 UNK 0.3033 3 N 2.6910 1.2190 -0.9190 N.am 1 UNK -0.2644 4 C1 3.5450 0.2550 -1.5820 C.3 1 UNK 0.0901 5 C2 2.5680 -0.9170 -1.8040 C.3 1 UNK -0.0003 6 C3 1.1490 -0.3160 -1.6900 C.3 1 UNK 0.0289 7 C4 1.2740 0.9410 -0.8080 C.3 1 UNK 0.1791 8 H 2.7180 -1.6620 -1.0090 H 1 UNK 0.0333 9 O1 -0.2240 0.8930 1.0240 O.co2 1 UNK -0.2438 10 C5 0.9260 0.5890 0.6110 C.2 1 UNK 0.3825 11 O2 1.8000 0.0250 1.3230 O.co2 1 UNK -0.2438 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 7 1 5 4 5 1 6 5 6 1 7 5 8 1 8 6 7 1 9 7 10 1 10 9 10 ar 11 10 11 ar @MOLECULE FDBF01086_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4520 -1.8770 -0.3730 O.2 1 UNK -0.2793 2 C -1.9330 -0.8010 -0.7330 C.2 1 UNK 0.2040 3 N -3.0120 -0.1860 -0.1170 N.am 1 UNK -0.2745 4 C1 -3.5810 -0.6730 1.1330 C.3 1 UNK 0.1788 5 C2 -4.3860 0.5020 1.6760 C.3 1 UNK 0.0332 6 C3 -4.8080 1.2550 0.4160 C.3 1 UNK 0.0238 7 C4 -3.6120 1.0860 -0.5090 C.3 1 UNK 0.0937 8 O1 -4.5030 -2.7210 1.8220 O.co2 1 UNK -0.2438 9 C5 -4.4590 -1.8400 0.7930 C.2 1 UNK 0.3825 10 O2 -5.0590 -1.9840 -0.2620 O.co2 1 UNK -0.2438 11 H -1.5140 -0.2670 -1.5980 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 7 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01087_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1920 0.4450 0.5900 C.3 1 UNK 0.0898 2 C1 6.0730 0.2000 -0.6180 C.3 1 UNK 0.0230 3 O 3.5450 -1.8500 0.5890 O.2 1 UNK -0.2694 4 C2 3.0690 -0.7590 0.2680 C.2 1 UNK 0.2555 5 N 3.7800 0.4420 0.2300 N.am 1 UNK -0.3003 6 C3 1.6300 -0.7070 -0.1170 C.2 1 UNK 0.1216 7 C4 0.6670 -0.5300 0.8060 C.2 1 UNK 0.0157 8 N1 1.0220 -1.0690 -2.6030 N.1 1 UNK -0.1907 9 C5 1.2930 -0.9070 -1.4860 C.1 1 UNK 0.1050 10 H 3.3680 1.4180 -0.0650 H 1 UNK 0.1498 @BOND 1 1 2 1 2 1 5 1 3 3 4 2 4 4 6 1 5 4 5 am 6 5 10 1 7 6 9 1 8 6 7 2 9 8 9 3 @MOLECULE FDBF01087_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1920 0.4450 0.5900 C.3 1 UNK 0.1156 2 C1 6.0730 0.2000 -0.6180 C.3 1 UNK 0.0253 3 O 3.5450 -1.8500 0.5890 O.2 1 UNK -0.2676 4 C2 3.0690 -0.7590 0.2680 C.2 1 UNK 0.2739 5 N 3.7800 0.4420 0.2300 N.am 1 UNK -0.2011 6 C3 1.6300 -0.7070 -0.1170 C.2 1 UNK 0.1150 7 C4 0.6670 -0.5300 0.8060 C.2 1 UNK -0.0379 8 N1 1.0220 -1.0690 -2.6030 N.1 1 UNK -0.1907 9 C5 1.2930 -0.9070 -1.4860 C.1 1 UNK 0.1044 10 H -0.4180 -0.5190 0.6260 H 1 UNK 0.0632 @BOND 1 1 2 1 2 1 5 1 3 3 4 2 4 4 6 1 5 4 5 am 6 6 9 1 7 6 7 2 8 7 10 1 9 8 9 3 @MOLECULE FDBF01087_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2320 1.7390 -0.1620 C.3 1 UNK 0.0898 2 C1 2.6670 2.4860 1.0290 C.3 1 UNK 0.0230 3 O 3.5450 -1.8500 0.5890 O.2 1 UNK -0.2694 4 C2 3.0690 -0.7590 0.2680 C.2 1 UNK 0.2555 5 N 3.7800 0.4420 0.2300 N.am 1 UNK -0.3003 6 C3 1.6300 -0.7070 -0.1170 C.2 1 UNK 0.1216 7 C4 0.6670 -0.5300 0.8060 C.2 1 UNK 0.0157 8 N1 1.0220 -1.0690 -2.6030 N.1 1 UNK -0.1907 9 C5 1.2930 -0.9070 -1.4860 C.1 1 UNK 0.1050 10 H 4.8460 0.4440 0.5020 H 1 UNK 0.1498 @BOND 1 1 5 1 2 1 2 1 3 3 4 2 4 4 6 1 5 4 5 am 6 5 10 1 7 6 9 1 8 6 7 2 9 8 9 3 @MOLECULE FDBF01090_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9180 0.5310 1.0160 O.3 1 UNK -0.3602 2 C 0.4290 -0.6520 0.3710 C.3 1 UNK 0.0938 3 C1 1.1680 -0.7780 -0.9490 C.3 1 UNK 0.0278 4 C2 2.4910 -0.1130 -0.6490 C.3 1 UNK 0.0344 5 C3 2.1080 0.9800 0.3410 C.3 1 UNK 0.1476 6 O1 1.4340 3.2520 0.6480 O.3 1 UNK -0.2177 7 C4 1.7880 2.3040 -0.3430 C.3 1 UNK 0.2114 8 H -0.6600 -0.5740 0.2420 H 1 UNK 0.0628 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 5 7 1 8 6 7 1 @MOLECULE FDBF01090_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9180 0.5310 1.0160 O.3 1 UNK -0.3539 2 C 0.4290 -0.6520 0.3710 C.3 1 UNK 0.1419 3 C1 1.1680 -0.7780 -0.9490 C.3 1 UNK 0.0303 4 C2 2.4910 -0.1130 -0.6490 C.3 1 UNK 0.0100 5 C3 2.1080 0.9800 0.3410 C.3 1 UNK 0.1442 6 O1 1.4340 3.2520 0.6480 O.3 1 UNK -0.2177 7 C4 1.7880 2.3040 -0.3430 C.3 1 UNK 0.2110 8 H 3.1540 -0.8340 -0.1490 H 1 UNK 0.0341 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 8 1 6 4 5 1 7 5 7 1 8 6 7 1 @MOLECULE FDBF01096_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0264 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0046 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0003 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0000 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0003 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0046 7 C6 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0015 8 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2180 9 C7 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0887 10 C8 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0190 11 C9 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0202 12 C10 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0887 13 H 2.6040 0.9880 0.0910 H 1 UNK 0.0362 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 13 1 9 7 10 1 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF01096_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0264 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0046 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0003 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0000 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0003 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0046 7 C6 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0015 8 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2180 9 C7 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0887 10 C8 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0190 11 C9 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0202 12 C10 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0887 13 H 2.4230 -0.1340 -1.3280 H 1 UNK 0.0362 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 13 1 9 7 10 1 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF01096_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0221 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0043 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0003 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0000 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0003 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0043 7 C6 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0278 8 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2974 9 C7 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0689 10 C8 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0215 11 C9 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0188 12 C10 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0686 13 H -1.5850 -1.5970 0.4020 H 1 UNK 0.1232 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 8 12 1 10 8 9 1 11 8 13 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF01096_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0221 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0043 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0003 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0000 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0003 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0043 7 C6 -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0459 8 C7 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0278 9 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2766 10 C8 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0722 11 C9 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0217 12 C10 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0190 13 C11 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0719 14 H -2.4270 -0.7670 0.8700 H 1 UNK 0.0495 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 14 1 10 8 11 1 11 9 13 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF01096_H_5 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0264 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0046 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0003 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0000 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0003 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0046 7 C6 -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0896 8 C7 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0014 9 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2715 10 C8 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0721 11 C9 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0175 12 C10 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0187 13 C11 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0722 14 H 2.6040 0.9880 0.0910 H 1 UNK 0.0362 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 8 14 1 10 8 11 1 11 9 13 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF01096_H_6 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0264 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0046 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0003 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0000 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0003 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0046 7 C6 -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0896 8 C7 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0014 9 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2715 10 C8 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0721 11 C9 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0175 12 C10 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0187 13 C11 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0722 14 H 2.4230 -0.1340 -1.3280 H 1 UNK 0.0362 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 8 14 1 10 8 11 1 11 9 13 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF01103_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0181 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0041 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0003 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0000 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0003 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0041 7 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2717 8 C6 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2600 9 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0878 10 C7 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0736 11 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2180 12 C8 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0892 13 C9 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0272 14 C10 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0207 15 C11 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0888 16 H 2.6040 0.9880 0.0910 H 1 UNK 0.0451 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 10 1 11 10 16 1 12 10 13 1 13 11 15 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF01103_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0137 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0038 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0003 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0000 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0003 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0038 7 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2713 8 C6 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2644 9 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0875 10 C7 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.1034 11 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2974 12 C8 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0694 13 C9 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0299 14 C10 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0193 15 C11 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0686 16 H -1.5850 -1.5970 0.4020 H 1 UNK 0.1232 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 10 1 11 10 13 1 12 11 15 1 13 11 12 1 14 11 16 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF01103_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5770 1.4270 0.2380 C.ar 1 UNK -0.0181 2 C1 2.7980 2.4070 -0.6780 C.ar 1 UNK -0.0041 3 C2 2.7170 3.7280 -0.2360 C.ar 1 UNK -0.0003 4 C3 2.4190 3.9990 1.0990 C.ar 1 UNK -0.0000 5 C4 2.2020 2.9500 1.9920 C.ar 1 UNK -0.0003 6 C5 2.2830 1.6290 1.5500 C.ar 1 UNK -0.0041 7 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2717 8 C6 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2600 9 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0878 10 C7 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0736 11 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2180 12 C8 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0892 13 C9 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0272 14 C10 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0207 15 C11 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0888 16 H 3.7050 -0.3980 -0.1380 H 1 UNK 0.0451 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 10 1 11 10 16 1 12 10 13 1 13 11 15 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF01103_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5770 1.4270 0.2380 C.ar 1 UNK -0.0137 2 C1 2.7980 2.4070 -0.6780 C.ar 1 UNK -0.0038 3 C2 2.7170 3.7280 -0.2360 C.ar 1 UNK -0.0003 4 C3 2.4190 3.9990 1.0990 C.ar 1 UNK -0.0000 5 C4 2.2020 2.9500 1.9920 C.ar 1 UNK -0.0003 6 C5 2.2830 1.6290 1.5500 C.ar 1 UNK -0.0038 7 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2713 8 C6 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2644 9 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0875 10 C7 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.1034 11 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2974 12 C8 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0694 13 C9 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0299 14 C10 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0193 15 C11 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0686 16 H -1.5850 -1.5970 0.4020 H 1 UNK 0.1232 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 10 1 11 10 13 1 12 11 15 1 13 11 12 1 14 11 16 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF01103_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0137 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0038 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0003 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0000 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0003 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0038 7 C6 -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0459 8 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2713 9 C7 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2644 10 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0875 11 C8 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.1034 12 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2766 13 C9 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0726 14 C10 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0302 15 C11 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0195 16 C12 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0719 17 H -2.4270 -0.7670 0.8700 H 1 UNK 0.0495 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 7 17 1 10 8 9 2 11 9 10 am 12 9 11 1 13 11 14 1 14 12 16 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF01103_H_6 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0181 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0041 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0003 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0000 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0003 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0041 7 C6 -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0896 8 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2717 9 C7 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2600 10 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0878 11 C8 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0736 12 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2715 13 C9 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0726 14 C10 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0257 15 C11 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0192 16 C12 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0722 17 H 2.6040 0.9880 0.0910 H 1 UNK 0.0451 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 8 9 2 10 9 10 am 11 9 11 1 12 11 17 1 13 11 14 1 14 12 16 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF01103_H_7 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0459 2 C1 2.5770 1.4270 0.2380 C.ar 1 UNK -0.0137 3 C2 2.7980 2.4070 -0.6780 C.ar 1 UNK -0.0038 4 C3 2.7170 3.7280 -0.2360 C.ar 1 UNK -0.0003 5 C4 2.4190 3.9990 1.0990 C.ar 1 UNK -0.0000 6 C5 2.2020 2.9500 1.9920 C.ar 1 UNK -0.0003 7 C6 2.2830 1.6290 1.5500 C.ar 1 UNK -0.0038 8 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2713 9 C7 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2644 10 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0875 11 C8 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.1034 12 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2766 13 C9 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0726 14 C10 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0302 15 C11 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0195 16 C12 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0719 17 H -2.4270 -0.7670 0.8700 H 1 UNK 0.0495 @BOND 1 1 12 1 2 1 17 1 3 2 3 ar 4 2 11 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am 12 9 11 1 13 11 14 1 14 12 16 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF01103_H_8 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0896 2 C1 2.5770 1.4270 0.2380 C.ar 1 UNK -0.0181 3 C2 2.7980 2.4070 -0.6780 C.ar 1 UNK -0.0041 4 C3 2.7170 3.7280 -0.2360 C.ar 1 UNK -0.0003 5 C4 2.4190 3.9990 1.0990 C.ar 1 UNK -0.0000 6 C5 2.2020 2.9500 1.9920 C.ar 1 UNK -0.0003 7 C6 2.2830 1.6290 1.5500 C.ar 1 UNK -0.0041 8 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2717 9 C7 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2600 10 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0878 11 C8 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0736 12 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2715 13 C9 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0726 14 C10 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0257 15 C11 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0192 16 C12 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0722 17 H 3.7050 -0.3980 -0.1380 H 1 UNK 0.0451 @BOND 1 1 12 1 2 2 3 ar 3 2 11 1 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 am 11 9 11 1 12 11 17 1 13 11 14 1 14 12 16 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF01104_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2720 2 C 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2564 3 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0881 4 C1 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0593 5 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2180 6 C2 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0889 7 C3 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0236 8 C4 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0204 9 C5 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0887 10 H 3.7050 -0.3980 -0.1380 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 10 1 5 4 7 1 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01104_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2720 2 C 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2564 3 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0881 4 C1 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0593 5 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2180 6 C2 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0889 7 C3 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0236 8 C4 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0204 9 C5 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0887 10 H 2.6040 0.9880 0.0910 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 10 1 5 4 7 1 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01104_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2717 2 C 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2608 3 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0878 4 C1 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0899 5 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2974 6 C2 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0691 7 C3 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0263 8 C4 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0189 9 C5 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0686 10 H -1.5850 -1.5970 0.4020 H 1 UNK 0.1232 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 7 1 5 5 9 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01104_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0459 2 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2717 3 C1 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2608 4 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0878 5 C2 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0899 6 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2766 7 C3 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0723 8 C4 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0266 9 C5 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0192 10 C6 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0719 11 H -2.4270 -0.7670 0.8700 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 11 1 3 2 3 2 4 3 4 am 5 3 5 1 6 5 8 1 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01104_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0896 2 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2720 3 C1 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2564 4 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0881 5 C2 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0592 6 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2715 7 C3 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0723 8 C4 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0221 9 C5 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0189 10 C6 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0722 11 H 3.7050 -0.3980 -0.1380 H 1 UNK 0.0409 @BOND 1 1 6 1 2 2 3 2 3 3 4 am 4 3 5 1 5 5 11 1 6 5 8 1 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01104_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0896 2 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2720 3 C1 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2564 4 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0881 5 C2 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0592 6 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2715 7 C3 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0723 8 C4 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0221 9 C5 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0189 10 C6 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0722 11 H 2.6040 0.9880 0.0910 H 1 UNK 0.0409 @BOND 1 1 6 1 2 2 3 2 3 3 4 am 4 3 5 1 5 5 11 1 6 5 8 1 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01104_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0675 2 C1 -2.6210 -0.4510 1.0860 C.3 1 UNK -0.0090 3 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2717 4 C2 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2608 5 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0878 6 C3 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0899 7 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2730 8 C4 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0726 9 C5 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0266 10 C6 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0192 11 C7 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0721 12 H -3.6910 -0.3920 0.8400 H 1 UNK 0.0327 @BOND 1 1 7 1 2 1 2 1 3 2 12 1 4 3 4 2 5 4 5 am 6 4 6 1 7 6 9 1 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01104_H_8 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0721 2 C1 -2.6210 -0.4510 1.0860 C.3 1 UNK 0.0188 3 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2720 4 C2 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2564 5 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0881 6 C3 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0592 7 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2727 8 C4 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0723 9 C5 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0221 10 C6 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0189 11 C7 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0721 12 H 3.7050 -0.3980 -0.1380 H 1 UNK 0.0409 @BOND 1 1 7 1 2 1 2 1 3 3 4 2 4 4 5 am 5 4 6 1 6 6 12 1 7 6 9 1 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01104_H_9 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0721 2 C1 -2.6210 -0.4510 1.0860 C.3 1 UNK 0.0188 3 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2720 4 C2 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2564 5 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0881 6 C3 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0592 7 N1 -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2727 8 C4 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0723 9 C5 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0221 10 C6 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0189 11 C7 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0721 12 H 2.6040 0.9880 0.0910 H 1 UNK 0.0409 @BOND 1 1 7 1 2 1 2 1 3 3 4 2 4 4 5 am 5 4 6 1 6 6 12 1 7 6 9 1 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01105_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.0620 -0.0930 -0.2620 O.3 1 UNK -0.4754 2 C -6.7650 -0.2460 0.1570 C.ar 1 UNK 0.1346 3 C1 -5.8550 0.4920 -0.5860 C.ar 1 UNK 0.0149 4 C2 -4.5020 0.4380 -0.3080 C.ar 1 UNK -0.0095 5 C3 -4.0780 -0.3710 0.7500 C.ar 1 UNK -0.0452 6 C4 -5.0050 -1.1170 1.4980 C.ar 1 UNK -0.0052 7 C5 -6.3680 -1.0620 1.1980 C.ar 1 UNK 0.0360 8 C6 -6.5690 1.2030 -1.6690 C.3 1 UNK 0.0767 9 C7 -8.0010 1.0420 -1.1590 C.3 1 UNK 0.2102 10 H -3.0080 -0.4300 0.9970 H 1 UNK 0.0630 @BOND 1 1 9 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 10 1 9 5 6 ar 10 6 7 ar 11 8 9 1 @MOLECULE FDBF01105_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5160 -0.5780 -0.0020 O.3 1 UNK -0.4754 2 C -3.1870 -0.9010 -0.1050 C.ar 1 UNK 0.1341 3 C1 -2.3400 0.1640 0.1650 C.ar 1 UNK 0.0078 4 C2 -0.9670 0.0140 0.0890 C.ar 1 UNK -0.0460 5 C3 -0.4590 -1.2410 -0.2560 C.ar 1 UNK -0.0084 6 C4 -1.3230 -2.3130 -0.5310 C.ar 1 UNK 0.0025 7 C5 -2.7080 -2.1460 -0.4610 C.ar 1 UNK 0.0365 8 C6 -3.1440 1.3730 0.4420 C.3 1 UNK 0.0761 9 C7 -4.5070 0.7120 0.6550 C.3 1 UNK 0.2101 10 H -0.2860 0.8550 0.2880 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 4 10 1 9 5 6 ar 10 6 7 ar 11 8 9 1 @MOLECULE FDBF01106_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2170 -2.1500 1.3410 O.2 1 UNK -0.2912 2 C 0.4630 -1.0240 0.9520 C.2 1 UNK 0.1761 3 C1 -0.4260 0.2050 1.0680 C.3 1 UNK 0.1018 4 C2 0.4280 1.3220 0.4870 C.2 1 UNK 0.1761 5 O1 0.1490 2.5040 0.4180 O.2 1 UNK -0.2912 6 C3 1.6830 0.7360 0.0090 C.ar 1 UNK 0.0376 7 C4 1.7030 -0.6290 0.2800 C.ar 1 UNK 0.0376 8 C5 2.7820 -1.4210 -0.0610 C.ar 1 UNK 0.0029 9 C6 3.8620 -0.7990 -0.6940 C.ar 1 UNK 0.0001 10 C7 3.8410 0.5830 -0.9680 C.ar 1 UNK 0.0001 11 C8 2.7410 1.3680 -0.6140 C.ar 1 UNK 0.0029 12 H -1.3720 0.0830 0.5200 H 1 UNK 0.0474 @BOND 1 1 2 2 2 2 7 1 3 2 3 1 4 3 4 1 5 3 12 1 6 4 6 1 7 4 5 2 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01107_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.1690 -2.7580 0.1360 F 1 UNK -0.1658 2 C 2.5970 -1.4640 0.0660 C.3 1 UNK 0.4201 3 F1 3.4020 -1.4120 -1.0350 F 1 UNK -0.1658 4 F2 3.4230 -1.2900 1.1360 F 1 UNK -0.1658 5 O 3.2520 2.6360 -0.1470 O.2 1 UNK -0.1261 6 N 3.0690 1.3980 -0.0830 N.pl3 1 UNK 0.0576 7 O1 4.0200 0.5820 -0.0580 O.2 1 UNK -0.1261 8 C1 -0.8740 -0.0200 0.0520 C.ar 1 UNK -0.0450 9 C2 0.1680 -0.9320 0.0800 C.ar 1 UNK -0.0028 10 C3 1.4830 -0.4680 0.0350 C.ar 1 UNK 0.0932 11 C4 1.7370 0.9020 -0.0360 C.ar 1 UNK 0.1467 12 C5 0.6760 1.8070 -0.0630 C.ar 1 UNK 0.0234 13 C6 -0.6390 1.3430 -0.0180 C.ar 1 UNK -0.0066 14 H -1.9100 -0.3860 0.0870 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 1 3 2 10 1 4 2 4 1 5 5 6 2 6 6 7 2 7 6 11 1 8 8 13 ar 9 8 9 ar 10 8 14 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF01113_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.9740 0.8240 -0.6810 N.ar 1 UNK -0.2272 2 C 3.9090 0.8390 0.1740 C.ar 1 UNK 0.0743 3 C1 3.4380 -0.4380 0.1400 C.ar 1 UNK 0.0700 4 N1 4.1570 -1.2410 -0.6920 N.ar 1 UNK -0.2275 5 C2 5.0840 -0.4450 -1.1770 C.ar 1 UNK 0.1983 6 C3 3.4930 2.0500 0.8980 C.3 1 UNK 0.0534 7 C4 2.2760 -1.0060 0.8870 C.3 1 UNK 0.0210 8 H 1.3420 -0.9090 0.3140 H 1 UNK 0.0378 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 3 7 1 7 4 5 ar 8 7 8 1 @MOLECULE FDBF01113_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.4230 -1.7260 -0.0320 N.ar 1 UNK -0.2275 2 C 3.4230 -0.4040 0.2700 C.ar 1 UNK 0.0700 3 C1 4.2440 0.3300 -0.5180 C.ar 1 UNK 0.0743 4 N1 4.7910 -0.5920 -1.3640 N.ar 1 UNK -0.2272 5 C2 4.2680 -1.8120 -1.0340 C.ar 1 UNK 0.1983 6 C3 4.5800 1.7610 -0.5830 C.3 1 UNK 0.0534 7 C4 2.5530 0.0900 1.3950 C.3 1 UNK 0.0210 8 H 1.5500 0.3750 1.0430 H 1 UNK 0.0378 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 3 6 1 7 4 5 ar 8 7 8 1 @MOLECULE FDBF01114_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3670 -0.4190 0.3520 N.pl3 1 UNK -0.2186 2 C -0.3830 -1.6220 1.1480 C.3 1 UNK -0.0029 3 C1 -1.8100 -1.7250 0.6230 C.3 1 UNK 0.1094 4 N1 -4.4670 -1.1850 -0.3710 N.2 1 UNK -0.2506 5 C2 -3.6510 -0.2050 -0.1250 C.2 1 UNK 0.1763 6 C3 -5.8030 -0.9040 -0.8710 C.3 1 UNK 0.1533 7 H 0.2970 -1.1530 0.4210 H 1 UNK 0.0330 @BOND 1 1 5 1 2 1 3 1 3 2 7 1 4 2 3 1 5 4 6 1 6 4 5 2 @MOLECULE FDBF01114_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2670 -2.2020 1.2080 N.pl3 1 UNK -0.2258 2 C -4.5470 -2.0860 1.3340 C.2 1 UNK 0.1235 3 N1 -5.4040 -2.9330 2.0030 N.2 1 UNK -0.1396 4 C1 -1.1340 -3.3440 1.5880 C.3 1 UNK 0.0252 5 C2 -2.6400 -3.3710 1.8260 C.3 1 UNK 0.1133 6 H -4.9680 -1.1880 0.8590 H 1 UNK 0.1033 @BOND 1 1 2 1 2 1 5 1 3 2 6 1 4 2 3 2 5 4 5 1 @MOLECULE FDBF01114_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3670 -0.8600 0.0260 C.3 1 UNK 0.0936 2 C1 5.1280 0.3770 0.4790 C.3 1 UNK 0.0234 3 C2 4.8030 -2.1020 0.7900 C.3 1 UNK 0.0234 4 N 2.9430 -0.6460 0.2450 N.pl3 1 UNK -0.2276 5 C3 2.2700 -0.0930 -0.7140 C.2 1 UNK 0.1235 6 N1 2.7480 0.3080 -1.9420 N.2 1 UNK -0.1396 7 H 1.1990 0.0400 -0.5020 H 1 UNK 0.1033 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 5 1 5 5 6 2 6 5 7 1 @MOLECULE FDBF01115_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7420 -0.8470 -0.0550 S.3 1 UNK -0.1384 2 N 4.9740 0.8240 -0.6810 N.ar 1 UNK -0.2272 3 C 3.9090 0.8390 0.1740 C.ar 1 UNK 0.0755 4 C1 3.4380 -0.4380 0.1400 C.ar 1 UNK 0.0851 5 N1 4.1570 -1.2410 -0.6920 N.ar 1 UNK -0.2263 6 C2 5.0840 -0.4450 -1.1770 C.ar 1 UNK 0.1983 7 C3 3.4930 2.0500 0.8980 C.3 1 UNK 0.0534 8 C4 -0.3830 -1.6220 1.1480 C.3 1 UNK 0.0320 9 C5 2.2760 -1.0060 0.8870 C.3 1 UNK 0.1040 10 H -1.4130 -1.6960 0.7690 H 1 UNK 0.0435 @BOND 1 1 9 1 2 1 8 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 4 9 1 9 5 6 ar 10 8 10 1 @MOLECULE FDBF01116_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7420 -0.8470 -0.0550 S.3 1 UNK -0.1341 2 N 4.9740 0.8240 -0.6810 N.ar 1 UNK -0.2272 3 C 3.9090 0.8390 0.1740 C.ar 1 UNK 0.0755 4 C1 3.4380 -0.4380 0.1400 C.ar 1 UNK 0.0851 5 N1 4.1570 -1.2410 -0.6920 N.ar 1 UNK -0.2263 6 C2 5.0840 -0.4450 -1.1770 C.ar 1 UNK 0.1983 7 C3 3.4930 2.0500 0.8980 C.3 1 UNK 0.0534 8 C4 -0.3830 -1.6220 1.1480 C.3 1 UNK 0.0534 9 C5 -1.8100 -1.7250 0.6230 C.3 1 UNK -0.0147 10 C6 2.2760 -1.0060 0.8870 C.3 1 UNK 0.1043 11 H -2.2340 -0.7310 0.4170 H 1 UNK 0.0321 @BOND 1 1 10 1 2 1 8 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 4 10 1 9 5 6 ar 10 8 9 1 11 9 11 1 @MOLECULE FDBF01117_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.0370 1.1730 -0.3380 N.pl3 1 UNK -0.1947 2 H -3.7430 0.1260 -0.1760 H 1 UNK 0.1828 3 N1 -2.3990 3.0000 0.1590 N.1 1 UNK -0.1728 4 C -3.1550 2.1490 -0.0700 C.1 1 UNK 0.1847 @BOND 1 1 2 1 2 1 4 1 3 3 4 3 @MOLECULE FDBF01118_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9950 -0.3370 0.7770 C.3 1 UNK 0.0459 2 O 2.9360 1.3070 -1.2920 O.3 1 UNK -0.2231 3 C1 3.1740 0.3610 -0.2390 C.3 1 UNK 0.1548 4 C2 2.4550 -0.9540 -0.6160 C.3 1 UNK 0.0502 5 C3 0.9270 -0.8340 -0.5850 C.3 1 UNK 0.0744 6 N 0.4670 -0.3830 0.7320 N.3 1 UNK -0.2765 7 C4 1.0330 0.9280 1.0690 C.3 1 UNK 0.0744 8 C5 2.5670 0.8940 1.0790 C.3 1 UNK 0.0502 9 H -1.4120 -1.3330 0.5700 H 1 UNK 0.0495 @BOND 1 1 9 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01118_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9950 -0.3370 0.7770 C.3 1 UNK 0.0896 2 O 2.9360 1.3070 -1.2920 O.3 1 UNK -0.2298 3 C1 3.1740 0.3610 -0.2390 C.3 1 UNK 0.1112 4 C2 2.4550 -0.9540 -0.6160 C.3 1 UNK 0.0438 5 C3 0.9270 -0.8340 -0.5850 C.3 1 UNK 0.0743 6 N 0.4670 -0.3830 0.7320 N.3 1 UNK -0.2714 7 C4 1.0330 0.9280 1.0690 C.3 1 UNK 0.0743 8 C5 2.5670 0.8940 1.0790 C.3 1 UNK 0.0438 9 H 4.2680 0.2840 -0.1570 H 1 UNK 0.0641 @BOND 1 1 6 1 2 2 3 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01118_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4780 0.3990 -0.6460 O.3 1 UNK -0.3844 2 N 4.6010 0.7260 -0.0040 N.3 1 UNK -0.2713 3 C 3.7220 1.1000 1.1130 C.3 1 UNK 0.0746 4 C1 2.2870 1.3190 0.6340 C.3 1 UNK 0.0466 5 C2 1.7500 0.0900 -0.0920 C.3 1 UNK 0.1133 6 C3 2.7130 -0.3330 -1.1980 C.3 1 UNK 0.0466 7 C4 4.1340 -0.5020 -0.6620 C.3 1 UNK 0.0746 8 C5 5.9790 0.5660 0.4610 C.3 1 UNK 0.0896 9 H -0.3340 0.1880 0.0650 H 1 UNK 0.2103 @BOND 1 1 5 1 2 1 9 1 3 2 7 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF01120_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9950 -0.3370 0.7770 C.3 1 UNK 0.0459 2 O 2.9360 1.3070 -1.2920 O.3 1 UNK -0.2211 3 C1 3.1740 0.3610 -0.2390 C.3 1 UNK 0.1480 4 C2 2.4550 -0.9540 -0.6160 C.3 1 UNK 0.0520 5 C3 0.9270 -0.8340 -0.5850 C.3 1 UNK 0.0747 6 N 0.4670 -0.3830 0.7320 N.3 1 UNK -0.2765 7 C4 1.0330 0.9280 1.0690 C.3 1 UNK 0.0747 8 C5 2.5670 0.8940 1.0790 C.3 1 UNK 0.0520 9 Cl 9.1800 -0.0590 0.2210 Cl 1 UNK -0.0822 10 C6 7.4680 0.0610 0.0880 C.ar 1 UNK 0.0577 11 C7 6.7150 -1.0630 -0.2480 C.ar 1 UNK 0.0111 12 C8 5.3270 -0.9660 -0.3540 C.ar 1 UNK -0.0011 13 C9 4.6950 0.2550 -0.1240 C.ar 1 UNK 0.0052 14 C10 5.4480 1.3790 0.2120 C.ar 1 UNK -0.0011 15 C11 6.8350 1.2820 0.3180 C.ar 1 UNK 0.0111 16 H -1.4120 -1.3330 0.5700 H 1 UNK 0.0495 @BOND 1 1 16 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 13 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01121_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5760 -1.7230 0.4890 C.3 1 UNK -0.0090 2 C1 -0.9950 -0.3370 0.7770 C.3 1 UNK 0.0675 3 O 2.9360 1.3070 -1.2920 O.3 1 UNK -0.2231 4 C2 3.1740 0.3610 -0.2390 C.3 1 UNK 0.1548 5 C3 2.4550 -0.9540 -0.6160 C.3 1 UNK 0.0502 6 C4 0.9270 -0.8340 -0.5850 C.3 1 UNK 0.0747 7 N 0.4670 -0.3830 0.7320 N.3 1 UNK -0.2728 8 C5 1.0330 0.9280 1.0690 C.3 1 UNK 0.0747 9 C6 2.5670 0.8940 1.0790 C.3 1 UNK 0.0502 10 H -2.6750 -1.7270 0.5120 H 1 UNK 0.0327 @BOND 1 1 10 1 2 1 2 1 3 2 7 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01121_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4280 -0.5940 -0.8780 C.3 1 UNK 0.0721 2 O 3.8280 -1.9090 0.7300 O.3 1 UNK -0.2298 3 C1 3.7970 -0.6000 0.1430 C.3 1 UNK 0.1112 4 C2 3.3230 -0.7060 -1.3250 C.3 1 UNK 0.0438 5 C3 1.8500 -1.1110 -1.4590 C.3 1 UNK 0.0743 6 N 0.9730 -0.2170 -0.6960 N.3 1 UNK -0.2725 7 C4 1.3260 -0.2190 0.7280 C.3 1 UNK 0.0743 8 C5 2.7720 0.2460 0.9310 C.3 1 UNK 0.0438 9 C6 -1.3410 0.4150 -0.1620 C.3 1 UNK 0.0188 10 H 4.8330 -0.2340 0.1880 H 1 UNK 0.0641 @BOND 1 1 6 1 2 1 9 1 3 2 3 1 4 3 4 1 5 3 10 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF01121_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4280 -0.5940 -0.8780 C.3 1 UNK 0.0675 2 O 3.8280 -1.9090 0.7300 O.3 1 UNK -0.2231 3 C1 3.7970 -0.6000 0.1430 C.3 1 UNK 0.1548 4 C2 3.3230 -0.7060 -1.3250 C.3 1 UNK 0.0502 5 C3 1.8500 -1.1110 -1.4590 C.3 1 UNK 0.0747 6 N 0.9730 -0.2170 -0.6960 N.3 1 UNK -0.2728 7 C4 1.3260 -0.2190 0.7280 C.3 1 UNK 0.0747 8 C5 2.7720 0.2460 0.9310 C.3 1 UNK 0.0502 9 C6 -1.3410 0.4150 -0.1620 C.3 1 UNK -0.0090 10 H -2.4220 0.2220 -0.2130 H 1 UNK 0.0327 @BOND 1 1 6 1 2 1 9 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF01121_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2380 0.2150 1.1550 N.3 1 UNK -0.2725 2 C -2.8820 -0.8810 0.2430 C.3 1 UNK 0.0746 3 C1 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0466 4 C2 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.1133 5 C3 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0466 6 C4 -2.1780 0.4520 2.1450 C.3 1 UNK 0.0746 7 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3844 8 C5 -5.6200 -0.2570 0.7910 C.3 1 UNK 0.0188 9 C6 -4.5080 -0.0680 1.8240 C.3 1 UNK 0.0721 10 H 1.6330 -0.1520 0.2340 H 1 UNK 0.2103 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF01123_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9360 1.3070 -1.2920 O.3 1 UNK -0.2231 2 C 3.1740 0.3610 -0.2390 C.3 1 UNK 0.1548 3 C1 2.4550 -0.9540 -0.6160 C.3 1 UNK 0.0500 4 C2 0.9270 -0.8340 -0.5850 C.3 1 UNK 0.0712 5 N 0.4670 -0.3830 0.7320 N.3 1 UNK -0.2973 6 C3 1.0330 0.9280 1.0690 C.3 1 UNK 0.0712 7 C4 2.5670 0.8940 1.0790 C.3 1 UNK 0.0500 8 H -0.6320 -0.3480 0.7660 H 1 UNK 0.1232 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 5 8 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01123_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9360 1.3070 -1.2920 O.3 1 UNK -0.2298 2 C 3.1740 0.3610 -0.2390 C.3 1 UNK 0.1113 3 C1 2.4550 -0.9540 -0.6160 C.3 1 UNK 0.0452 4 C2 0.9270 -0.8340 -0.5850 C.3 1 UNK 0.0909 5 N 0.4670 -0.3830 0.7320 N.3 1 UNK -0.2179 6 C3 1.0330 0.9280 1.0690 C.3 1 UNK 0.0909 7 C4 2.5670 0.8940 1.0790 C.3 1 UNK 0.0452 8 H 4.2680 0.2840 -0.1570 H 1 UNK 0.0641 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01123_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2380 0.2150 1.1550 N.3 1 UNK -0.2179 2 C -2.8820 -0.8810 0.2430 C.3 1 UNK 0.0912 3 C1 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0481 4 C2 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.1134 5 C3 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0481 6 C4 -2.1780 0.4520 2.1450 C.3 1 UNK 0.0912 7 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3844 8 H 1.6330 -0.1520 0.2340 H 1 UNK 0.2103 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 7 1 6 4 5 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF01124_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.0084 2 S 7.6670 -0.6380 -0.8410 S.2 1 UNK -0.0691 3 C1 7.9260 -2.1060 -0.0480 C.ar 1 UNK 0.0236 4 C2 9.1070 -2.7160 -0.4650 C.ar 1 UNK 0.1013 5 N 9.6940 -1.9480 -1.4130 N.ar 1 UNK -0.2351 6 C3 9.0750 -0.7940 -1.7630 C.ar 1 UNK 0.1342 7 H 5.9600 -2.6630 0.5600 H 1 UNK 0.0367 @BOND 1 1 3 1 2 1 7 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF01124_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.2230 -1.3170 0.3170 S.2 1 UNK -0.0791 2 C -3.3610 0.1360 0.0170 C.ar 1 UNK 0.0657 3 N -4.0840 1.2200 -0.1550 N.ar 1 UNK -0.2456 4 C1 -5.4200 0.8890 -0.0430 C.ar 1 UNK 0.1008 5 C2 -5.6920 -0.4390 0.2130 C.ar 1 UNK 0.0275 6 C3 -6.9890 -1.1210 0.3920 C.3 1 UNK 0.0398 7 H -2.2650 0.0470 -0.0080 H 1 UNK 0.0907 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 6 1 @MOLECULE FDBF01126_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2560 -1.3610 0.2750 C.3 1 UNK 0.0913 2 O 3.3670 0.3330 1.3160 O.2 1 UNK -0.2474 3 C1 3.2490 0.1290 0.1090 C.2 1 UNK 0.3586 4 N 2.2680 -0.6680 -0.4740 N.am 1 UNK -0.1905 5 N1 4.1000 0.6830 -0.8310 N.am 1 UNK -0.0679 6 H 0.3480 -0.7570 0.4190 H 1 UNK 0.0559 @BOND 1 1 4 1 2 1 6 1 3 2 3 2 4 3 5 am 5 3 4 am @MOLECULE FDBF01126_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3100 1.5770 0.8900 O.2 1 UNK -0.2493 2 C 0.3520 0.3660 0.6490 C.2 1 UNK 0.3398 3 N -0.8000 -0.4040 0.4260 N.am 1 UNK -0.2845 4 N1 1.5580 -0.3290 0.5800 N.am 1 UNK -0.0693 5 C1 -2.1300 0.1910 0.4650 C.3 1 UNK 0.1123 6 H -0.7130 -1.4800 0.2110 H 1 UNK 0.1511 @BOND 1 1 2 2 2 2 3 am 3 2 4 am 4 3 6 1 5 3 5 1 @MOLECULE FDBF01126_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3100 1.5770 0.8900 O.2 1 UNK -0.2494 2 C 0.3520 0.3660 0.6490 C.2 1 UNK 0.3358 3 N -0.8000 -0.4040 0.4260 N.am 1 UNK -0.2156 4 N1 1.5580 -0.3290 0.5800 N.am 1 UNK -0.1855 5 C1 2.8300 0.3240 0.7850 C.3 1 UNK 0.1402 6 H -1.8040 0.0450 0.4560 H 1 UNK 0.1745 @BOND 1 1 2 2 2 2 3 am 3 2 4 am 4 3 6 1 5 4 5 1 @MOLECULE FDBF01126_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2510 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.3199 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.2168 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.2595 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.1165 6 C2 10.3970 2.5630 -0.6230 C.3 1 UNK 0.1165 7 H 6.0340 2.6480 0.5860 H 1 UNK 0.1744 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF01126_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2490 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.3427 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.0692 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.2638 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.1162 6 C2 10.3970 2.5630 -0.6230 C.3 1 UNK 0.0691 7 H 10.7830 1.6450 -0.1550 H 1 UNK 0.0539 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 4 5 1 5 4 6 1 6 6 7 1 @MOLECULE FDBF01126_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2493 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.3398 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.0693 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.2845 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.1123 6 H 10.0520 2.5390 -0.6950 H 1 UNK 0.1511 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 4 5 1 5 4 6 1 @MOLECULE FDBF01130_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3100 1.5770 0.8900 O.2 1 UNK -0.2510 2 C 0.3520 0.3660 0.6490 C.2 1 UNK 0.3201 3 N -0.8000 -0.4040 0.4260 N.am 1 UNK -0.2858 4 N1 1.5580 -0.3290 0.5800 N.am 1 UNK -0.1867 5 C1 -2.1300 0.1910 0.4650 C.3 1 UNK 0.1122 6 C2 2.8300 0.3240 0.7850 C.3 1 UNK 0.1402 7 H -0.7130 -1.4800 0.2110 H 1 UNK 0.1511 @BOND 1 1 2 2 2 2 3 am 3 2 4 am 4 3 7 1 5 3 5 1 6 4 6 1 @MOLECULE FDBF01130_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3100 1.5770 0.8900 O.2 1 UNK -0.2492 2 C 0.3520 0.3660 0.6490 C.2 1 UNK 0.3390 3 N -0.8000 -0.4040 0.4260 N.am 1 UNK -0.1918 4 N1 1.5580 -0.3290 0.5800 N.am 1 UNK -0.1853 5 C1 -2.1300 0.1910 0.4650 C.3 1 UNK 0.0913 6 C2 2.8300 0.3240 0.7850 C.3 1 UNK 0.1402 7 H -2.4560 0.5630 -0.5170 H 1 UNK 0.0559 @BOND 1 1 2 2 2 2 3 am 3 2 4 am 4 3 5 1 5 4 6 1 6 5 7 1 @MOLECULE FDBF01130_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2508 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.3231 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.1866 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.2651 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.1162 6 C2 10.3970 2.5630 -0.6230 C.3 1 UNK 0.0691 7 C3 5.7970 2.7000 0.8410 C.3 1 UNK 0.1402 8 H 10.7830 1.6450 -0.1550 H 1 UNK 0.0539 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 7 1 5 4 5 1 6 4 6 1 7 6 8 1 @MOLECULE FDBF01130_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2508 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.3230 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.1931 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.2594 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.1166 6 C2 10.3970 2.5630 -0.6230 C.3 1 UNK 0.1166 7 C3 5.7970 2.7000 0.8410 C.3 1 UNK 0.0912 8 H 5.5280 3.7640 0.9100 H 1 UNK 0.0559 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 7 1 5 4 5 1 6 4 6 1 7 7 8 1 @MOLECULE FDBF01131_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4382 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4209 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1668 5 C1 6.9730 -2.6930 0.9870 C.3 1 UNK 0.1853 6 C2 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1421 7 H 7.6600 -2.2690 0.2400 H 1 UNK 0.0813 @BOND 1 1 5 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 6 1 6 5 7 1 @MOLECULE FDBF01131_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.8910 -6.1630 -0.3440 O.3 1 UNK -0.4294 2 C 7.7710 -5.2620 -0.7930 C.2 1 UNK 0.4209 3 O1 7.6720 -4.6850 -1.8650 O.2 1 UNK -0.2246 4 N 8.7720 -5.0800 0.0880 N.am 1 UNK -0.1733 5 C1 5.8050 -6.3580 -1.2590 C.3 1 UNK 0.2574 6 C2 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0931 7 H 10.7590 -4.4450 0.2500 H 1 UNK 0.0559 @BOND 1 1 5 1 2 1 2 1 3 2 3 2 4 2 4 am 5 4 6 1 6 6 7 1 @MOLECULE FDBF01131_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.9630 0.8120 0.7110 O.3 1 UNK -0.4306 2 C 5.6300 0.5050 0.8350 C.2 1 UNK 0.4018 3 O1 5.1160 0.3000 1.9320 O.2 1 UNK -0.2264 4 N 4.9130 0.4840 -0.4140 N.am 1 UNK -0.2689 5 C1 5.7020 0.7560 -1.6540 C.3 1 UNK 0.1140 6 C2 7.7190 0.8790 1.9270 C.3 1 UNK 0.2573 7 H 3.8340 0.2760 -0.4540 H 1 UNK 0.1528 @BOND 1 1 2 1 2 1 6 1 3 2 4 am 4 2 3 2 5 4 5 1 6 4 7 1 @MOLECULE FDBF01131_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1870 6.4060 0.0500 C.3 1 UNK 0.0931 2 C1 0.1390 7.1450 0.2440 C.3 1 UNK 0.2574 3 O -0.9870 8.0040 0.3480 O.3 1 UNK -0.4294 4 C2 -2.2830 7.6710 -0.0490 C.2 1 UNK 0.4209 5 O1 -2.8110 8.3550 -0.9570 O.2 1 UNK -0.2246 6 N -2.8480 6.6880 0.5410 N.am 1 UNK -0.1733 7 H -4.8740 7.2260 0.3080 H 1 UNK 0.0559 @BOND 1 1 7 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 2 6 4 6 am @MOLECULE FDBF01131_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.9610 4.8550 -0.0760 C.2 1 UNK 0.4209 2 O 16.8240 5.0480 0.8130 O.2 1 UNK -0.2246 3 N 14.7920 5.3720 -0.0800 N.am 1 UNK -0.1733 4 C1 14.5340 6.2380 1.0570 C.3 1 UNK 0.0931 5 C2 16.6160 4.5820 -2.3930 C.3 1 UNK 0.2574 6 O1 16.2990 4.0280 -1.1310 O.3 1 UNK -0.4294 7 H 15.2110 7.1010 1.1370 H 1 UNK 0.0559 @BOND 1 1 6 1 2 1 3 am 3 1 2 2 4 3 4 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF01134_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7410 -1.5490 -2.2960 C.3 1 UNK 0.0785 2 C1 -5.8770 -2.5700 -2.1650 C.3 1 UNK 0.0217 3 C2 -5.2620 -0.2770 -2.9730 C.3 1 UNK 0.0217 4 C3 -3.6030 -2.1510 -3.1280 C.3 1 UNK 0.0217 5 O -2.6020 0.2990 -1.6350 O.2 1 UNK -0.2778 6 C4 -3.2150 -0.3160 -0.7650 C.2 1 UNK 0.2194 7 N -4.2450 -1.2150 -0.9800 N.am 1 UNK -0.2122 8 H -2.9950 -0.1820 0.3040 H 1 UNK 0.1269 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 1 7 1 5 5 6 2 6 6 7 am 7 6 8 1 @MOLECULE FDBF01134_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0916 2 C1 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0046 3 C2 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0231 4 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2633 5 C3 4.5680 1.8650 0.6240 C.2 1 UNK 0.3201 6 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.1998 7 H 3.0020 -0.7980 -0.4230 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 2 1 3 1 6 1 4 2 7 1 5 4 5 2 6 5 6 am @MOLECULE FDBF01134_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0916 2 C1 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0231 3 C2 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0046 4 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2633 5 C3 4.5680 1.8650 0.6240 C.2 1 UNK 0.3201 6 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.1998 7 H 1.7280 3.1630 -1.3760 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 2 1 3 1 6 1 4 3 7 1 5 4 5 2 6 5 6 am @MOLECULE FDBF01134_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4090 -0.6320 -0.2980 C.3 1 UNK 0.0951 2 C1 -5.1300 -0.3610 1.0190 C.3 1 UNK 0.0234 3 C2 -4.7670 -2.0100 -0.8450 C.3 1 UNK 0.0234 4 O -2.8040 1.7140 -0.5460 O.2 1 UNK -0.2778 5 C3 -2.2520 0.6540 -0.2530 C.2 1 UNK 0.2194 6 N -2.9620 -0.5440 -0.1110 N.am 1 UNK -0.2105 7 H -1.1700 0.6030 -0.0650 H 1 UNK 0.1269 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 4 5 2 5 5 6 am 6 5 7 1 @MOLECULE FDBF01134_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0046 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0916 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0231 4 O 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2633 5 C3 7.4250 2.9440 -0.5590 C.2 1 UNK 0.3201 6 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.1998 7 H 5.6240 -1.0400 0.6110 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 6 1 5 4 5 2 6 5 6 am @MOLECULE FDBF01134_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5670 -0.4800 1.5390 C.3 1 UNK 0.0608 2 C1 -2.2550 -1.2540 2.6550 C.3 1 UNK 0.0174 3 C2 -0.6880 0.6330 2.0930 C.3 1 UNK 0.0174 4 O -3.5940 1.4860 2.0570 O.2 1 UNK -0.2633 5 C3 -3.4730 0.9900 0.9400 C.2 1 UNK 0.3197 6 N -2.5260 0.0350 0.5960 N.am 1 UNK -0.2051 7 H -0.9590 -1.1660 0.9310 H 1 UNK 0.0531 @BOND 1 1 6 1 2 1 7 1 3 1 3 1 4 1 2 1 5 4 5 2 6 5 6 am @MOLECULE FDBF01135_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0767 2 C1 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0529 3 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2204 4 C2 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1835 5 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2633 6 C3 4.5680 1.8650 0.6240 C.2 1 UNK 0.3198 7 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2037 8 H 2.0500 1.8980 -1.4650 H 1 UNK 0.0545 @BOND 1 1 8 1 2 1 2 1 3 1 7 1 4 2 4 1 5 3 4 1 6 5 6 2 7 6 7 am @MOLECULE FDBF01135_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK 0.1179 2 C1 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0520 3 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2276 4 C2 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1325 5 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2633 6 C3 4.5680 1.8650 0.6240 C.2 1 UNK 0.3201 7 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.1977 8 H 3.1760 -2.1160 -0.4010 H 1 UNK 0.0662 @BOND 1 1 2 1 2 1 7 1 3 2 4 1 4 3 4 1 5 4 8 1 6 5 6 2 7 6 7 am @MOLECULE FDBF01135_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK 0.1175 2 C1 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0589 3 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2204 4 C2 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1839 5 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2778 6 C3 4.5680 1.8650 0.6240 C.2 1 UNK 0.2195 7 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2087 8 H 5.4680 2.4770 0.7830 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 7 1 3 2 4 1 4 3 4 1 5 5 6 2 6 6 7 am 7 6 8 1 @MOLECULE FDBF01135_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3390 -1.3810 0.9400 C.3 1 UNK 0.1390 2 C1 3.8910 -0.5880 2.1180 C.3 1 UNK 0.0552 3 O 2.0310 -1.8460 1.2710 O.3 1 UNK -0.3819 4 O1 0.5630 1.4290 1.1910 O.2 1 UNK -0.2633 5 C2 1.6510 1.8710 0.8330 C.2 1 UNK 0.3201 6 N 2.8790 1.5360 1.3920 N.am 1 UNK -0.1977 7 C3 3.0240 0.6100 2.4820 C.3 1 UNK 0.1182 8 H 1.3250 -1.9880 0.4410 H 1 UNK 0.2104 @BOND 1 1 3 1 2 1 2 1 3 2 7 1 4 3 8 1 5 4 5 2 6 5 6 am 7 6 7 1 @MOLECULE FDBF01137_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0240 -3.8110 -0.4060 C.ar 1 UNK -0.0224 2 C1 0.9600 -5.2060 -0.4640 C.ar 1 UNK -0.0043 3 C2 0.0870 -5.9040 0.3750 C.ar 1 UNK -0.0003 4 C3 -0.7260 -5.2080 1.2750 C.ar 1 UNK -0.0000 5 C4 -0.6720 -3.8130 1.3240 C.ar 1 UNK -0.0003 6 C5 0.1970 -3.1170 0.4800 C.ar 1 UNK -0.0043 7 C6 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0151 8 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2208 9 C7 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1782 10 C8 1.9920 -3.0480 -1.3090 C.3 1 UNK 0.0247 11 H 3.4480 -3.1660 0.3440 H 1 UNK 0.0345 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 9 1 10 7 11 1 11 8 9 1 @MOLECULE FDBF01137_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3000 1.1590 0.4800 C.ar 1 UNK -0.0221 2 C1 4.5620 -0.0700 1.0860 C.ar 1 UNK -0.0043 3 C2 5.3900 -0.9970 0.4530 C.ar 1 UNK -0.0003 4 C3 5.9540 -0.6970 -0.7860 C.ar 1 UNK -0.0000 5 C4 5.6920 0.5320 -1.3930 C.ar 1 UNK -0.0003 6 C5 4.8650 1.4600 -0.7600 C.ar 1 UNK -0.0043 7 C6 1.9370 1.9710 0.7670 C.3 1 UNK 0.0332 8 O 0.7950 2.5360 2.8240 O.3 1 UNK -0.2277 9 C7 1.0130 2.9650 1.4820 C.3 1 UNK 0.1310 10 C8 3.4050 2.1610 1.1640 C.3 1 UNK 0.0286 11 H 0.0470 3.0540 0.9630 H 1 UNK 0.0661 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 9 1 10 8 9 1 11 9 11 1 @MOLECULE FDBF01137_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1970 1.7070 2.2570 O.3 1 UNK -0.2208 2 C 0.1790 0.4520 1.6910 C.3 1 UNK 0.1782 3 C1 -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0151 4 C2 -0.8090 -1.7080 0.6770 C.3 1 UNK 0.0247 5 C3 -2.0180 -2.6090 0.6460 C.ar 1 UNK -0.0224 6 C4 -2.3150 -3.4160 1.7450 C.ar 1 UNK -0.0043 7 C5 -3.4330 -4.2490 1.7170 C.ar 1 UNK -0.0003 8 C6 -4.2550 -4.2750 0.5900 C.ar 1 UNK -0.0000 9 C7 -3.9580 -3.4690 -0.5090 C.ar 1 UNK -0.0003 10 C8 -2.8400 -2.6350 -0.4810 C.ar 1 UNK -0.0043 11 H -1.6370 0.2800 0.4780 H 1 UNK 0.0345 @BOND 1 1 2 1 2 2 3 1 3 3 11 1 4 3 4 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01138_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4652 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4179 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2248 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1685 5 C1 1.0240 -3.8110 -0.4060 C.ar 1 UNK -0.0204 6 C2 0.9600 -5.2060 -0.4640 C.ar 1 UNK -0.0042 7 C3 0.0870 -5.9040 0.3750 C.ar 1 UNK -0.0003 8 C4 -0.7260 -5.2080 1.2750 C.ar 1 UNK -0.0000 9 C5 -0.6720 -3.8130 1.3240 C.ar 1 UNK -0.0003 10 C6 0.1970 -3.1170 0.4800 C.ar 1 UNK -0.0042 11 C7 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1233 12 C8 1.9920 -3.0480 -1.3090 C.3 1 UNK 0.0499 13 H 6.6650 -2.6840 0.8570 H 1 UNK 0.2968 @BOND 1 1 13 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 11 1 6 5 12 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF01138_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0815 2 C1 -0.8090 -1.7080 0.6770 C.3 1 UNK 0.0438 3 O -3.4820 1.6250 -0.6990 O.co2 1 UNK -0.2207 4 C2 -3.0850 0.9490 0.4200 C.2 1 UNK 0.4626 5 O1 -3.7720 0.8050 1.4260 O.co2 1 UNK -0.2207 6 N -1.8100 0.4650 0.2370 N.am 1 UNK -0.1714 7 C3 -2.0180 -2.6090 0.6460 C.ar 1 UNK -0.0208 8 C4 -2.3150 -3.4160 1.7450 C.ar 1 UNK -0.0042 9 C5 -3.4330 -4.2490 1.7170 C.ar 1 UNK -0.0003 10 C6 -4.2550 -4.2750 0.5900 C.ar 1 UNK -0.0000 11 C7 -3.9580 -3.4690 -0.5090 C.ar 1 UNK -0.0003 12 C8 -2.8400 -2.6350 -0.4810 C.ar 1 UNK -0.0042 13 H -0.1870 0.2350 1.5610 H 1 UNK 0.0548 @BOND 1 1 6 1 2 1 2 1 3 1 13 1 4 2 7 1 5 3 4 ar 6 4 6 am 7 4 5 ar 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01139_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4382 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4209 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1659 5 C1 6.9730 -2.6930 0.9870 C.3 1 UNK 0.1853 6 C2 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1541 7 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2184 8 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.2055 9 H 7.6600 -2.2690 0.2400 H 1 UNK 0.0813 @BOND 1 1 5 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 6 1 6 5 9 1 7 6 8 1 8 7 8 1 @MOLECULE FDBF01139_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4294 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4210 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1721 5 C1 6.9730 -2.6930 0.9870 C.3 1 UNK 0.2574 6 C2 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1100 7 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2189 8 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1994 9 H 2.3470 -2.9010 -1.0850 H 1 UNK 0.0572 @BOND 1 1 5 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 6 1 6 6 9 1 7 6 8 1 8 7 8 1 @MOLECULE FDBF01139_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4294 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4213 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1664 5 C1 6.9730 -2.6930 0.9870 C.3 1 UNK 0.2574 6 C2 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1470 7 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2258 8 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1524 9 H 2.9210 -0.3930 -0.9350 H 1 UNK 0.0680 @BOND 1 1 5 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 6 1 6 6 8 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF01140_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4382 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4208 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1687 5 C1 6.9730 -2.6930 0.9870 C.3 1 UNK 0.1853 6 C2 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1187 7 C3 1.9920 -3.0480 -1.3090 C.3 1 UNK 0.0254 8 H 7.6600 -2.2690 0.2400 H 1 UNK 0.0813 @BOND 1 1 5 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 6 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF01140_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4294 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4209 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1748 5 C1 6.9730 -2.6930 0.9870 C.3 1 UNK 0.2574 6 C2 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0771 7 C3 1.9920 -3.0480 -1.3090 C.3 1 UNK 0.0189 8 H 3.1040 -1.4920 -0.2090 H 1 UNK 0.0545 @BOND 1 1 5 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 6 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF01140_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4294 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4212 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1691 5 C1 6.9730 -2.6930 0.9870 C.3 1 UNK 0.2574 6 C2 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1141 7 C3 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0027 8 H 1.2950 -3.5970 -0.6590 H 1 UNK 0.0330 @BOND 1 1 5 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF01140_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 18.7460 -5.8820 -0.2010 C.3 1 UNK 0.2574 2 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1691 3 C1 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4212 4 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4294 5 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2246 6 C2 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0027 7 C3 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.1141 8 H 12.2580 -4.6810 -1.8660 H 1 UNK 0.0330 @BOND 1 1 4 1 2 2 7 1 3 2 3 am 4 3 4 1 5 3 5 2 6 6 8 1 7 6 7 1 @MOLECULE FDBF01143_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0046 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0964 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0912 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0231 5 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 6 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.2418 7 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2075 8 H 1.7280 3.1630 -1.3760 H 1 UNK 0.0330 @BOND 1 1 8 1 2 1 3 1 3 2 6 1 4 3 4 1 5 3 7 1 6 5 6 2 7 6 7 am @MOLECULE FDBF01143_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0231 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0964 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0912 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0046 5 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 6 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.2418 7 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2075 8 H 3.0020 -0.7980 -0.4230 H 1 UNK 0.0330 @BOND 1 1 3 1 2 2 6 1 3 3 4 1 4 3 7 1 5 4 8 1 6 5 6 2 7 6 7 am @MOLECULE FDBF01143_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0609 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0234 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0954 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0234 5 O 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2737 6 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2370 7 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2075 8 H 6.5880 4.8480 0.0610 H 1 UNK 0.0410 @BOND 1 1 6 1 2 1 8 1 3 2 3 1 4 3 4 1 5 3 7 1 6 5 6 2 7 6 7 am @MOLECULE FDBF01143_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0046 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0912 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0231 5 O 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2733 6 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2418 7 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2075 8 H 5.6240 -1.0400 0.6110 H 1 UNK 0.0330 @BOND 1 1 6 1 2 2 3 1 3 2 8 1 4 3 4 1 5 3 7 1 6 5 6 2 7 6 7 am @MOLECULE FDBF01143_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0234 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2370 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2737 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0954 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0609 8 H 7.1230 -5.6730 1.1670 H 1 UNK 0.0410 @BOND 1 1 5 1 2 2 5 1 3 2 3 am 4 3 7 1 5 3 4 2 6 5 6 1 7 7 8 1 @MOLECULE FDBF01144_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0067 2 C1 2.6690 1.3180 -0.7640 C.3 1 UNK 0.1182 3 C2 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0560 4 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2234 5 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1496 6 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2633 7 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.3201 8 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.1977 9 H 3.4480 -3.1660 0.3440 H 1 UNK 0.0338 @BOND 1 1 5 1 2 1 9 1 3 2 3 1 4 2 8 1 5 3 5 1 6 4 5 1 7 6 7 2 8 7 8 am @MOLECULE FDBF01144_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0355 2 C1 2.6690 1.3180 -0.7640 C.3 1 UNK 0.1175 3 C2 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0563 4 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2231 5 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1539 6 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2778 7 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.2195 8 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2087 9 H 5.4680 2.4770 0.7830 H 1 UNK 0.1269 @BOND 1 1 5 1 2 2 3 1 3 2 8 1 4 3 5 1 5 4 5 1 6 6 7 2 7 7 8 am 8 7 9 1 @MOLECULE FDBF01144_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0502 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0766 3 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2231 4 C2 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1535 5 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2633 6 C3 7.4250 2.9440 -0.5590 C.2 1 UNK 0.3198 7 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2037 8 C4 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0355 9 H 7.2840 0.2450 -1.0820 H 1 UNK 0.0545 @BOND 1 1 2 1 2 1 4 1 3 2 9 1 4 2 7 1 5 3 4 1 6 4 8 1 7 5 6 2 8 6 7 am @MOLECULE FDBF01144_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0560 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.1182 3 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2234 4 C2 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1496 5 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2633 6 C3 7.4250 2.9440 -0.5590 C.2 1 UNK 0.3201 7 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.1977 8 C4 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0067 9 H 4.6650 -2.6870 -0.5720 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 4 1 3 2 7 1 4 3 4 1 5 4 8 1 6 5 6 2 7 6 7 am 8 8 9 1 @MOLECULE FDBF01145_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7970 2.7000 0.8410 C.3 1 UNK 0.0609 2 C1 2.6690 1.3180 -0.7640 C.3 1 UNK 0.1178 3 C2 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0589 4 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2204 5 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1839 6 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2737 7 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.2371 8 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2056 9 H 6.5370 2.5390 0.0430 H 1 UNK 0.0410 @BOND 1 1 9 1 2 1 7 1 3 2 3 1 4 2 8 1 5 3 5 1 6 4 5 1 7 6 7 2 8 7 8 am @MOLECULE FDBF01145_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7970 2.7000 0.8410 C.3 1 UNK 0.0964 2 C1 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0762 3 C2 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0529 4 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2204 5 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1835 6 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 7 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.2415 8 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2114 9 H 2.0500 1.8980 -1.4650 H 1 UNK 0.0545 @BOND 1 1 7 1 2 2 9 1 3 2 3 1 4 2 8 1 5 3 5 1 6 4 5 1 7 6 7 2 8 7 8 am @MOLECULE FDBF01145_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7970 2.7000 0.8410 C.3 1 UNK 0.0964 2 C1 2.6690 1.3180 -0.7640 C.3 1 UNK 0.1174 3 C2 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0519 4 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2276 5 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1325 6 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 7 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.2419 8 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2053 9 H 3.1760 -2.1160 -0.4010 H 1 UNK 0.0662 @BOND 1 1 7 1 2 2 3 1 3 2 8 1 4 3 5 1 5 4 5 1 6 5 9 1 7 6 7 2 8 7 8 am @MOLECULE FDBF01145_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3390 -1.3810 0.9400 C.3 1 UNK 0.1390 2 C1 3.8910 -0.5880 2.1180 C.3 1 UNK 0.0551 3 O 2.0310 -1.8460 1.2710 O.3 1 UNK -0.3819 4 O1 0.5630 1.4290 1.1910 O.2 1 UNK -0.2733 5 C2 1.6510 1.8710 0.8330 C.2 1 UNK 0.2419 6 N 2.8790 1.5360 1.3920 N.am 1 UNK -0.2053 7 C3 3.0240 0.6100 2.4820 C.3 1 UNK 0.1177 8 C4 1.7970 2.8680 -0.2970 C.3 1 UNK 0.0964 9 H 1.3250 -1.9880 0.4410 H 1 UNK 0.2104 @BOND 1 1 3 1 2 1 2 1 3 2 7 1 4 3 9 1 5 4 5 2 6 5 8 1 7 5 6 am 8 6 7 1 @MOLECULE FDBF01145_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3390 -1.3810 0.9400 C.3 1 UNK 0.1839 2 C1 3.8910 -0.5880 2.1180 C.3 1 UNK 0.0589 3 O 2.0310 -1.8460 1.2710 O.3 1 UNK -0.2204 4 O1 0.5630 1.4290 1.1910 O.2 1 UNK -0.2737 5 C2 1.6510 1.8710 0.8330 C.2 1 UNK 0.2371 6 N 2.8790 1.5360 1.3920 N.am 1 UNK -0.2056 7 C3 3.0240 0.6100 2.4820 C.3 1 UNK 0.1178 8 C4 1.7970 2.8680 -0.2970 C.3 1 UNK 0.0609 9 H 0.9930 2.7390 -1.0360 H 1 UNK 0.0410 @BOND 1 1 3 1 2 1 2 1 3 2 7 1 4 4 5 2 5 5 8 1 6 5 6 am 7 6 7 1 8 8 9 1 @MOLECULE FDBF01147_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0498 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0609 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.1198 4 C3 1.7000 3.5630 -1.2320 C.ar 1 UNK -0.0204 5 C4 0.9450 3.8350 -0.0880 C.ar 1 UNK -0.0042 6 C5 0.9050 5.1330 0.4280 C.ar 1 UNK -0.0003 7 C6 1.5850 6.1650 -0.2250 C.ar 1 UNK -0.0000 8 C7 2.2940 5.9020 -1.3990 C.ar 1 UNK -0.0003 9 C8 2.3600 4.5980 -1.8990 C.ar 1 UNK -0.0042 10 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2737 11 C9 4.5680 1.8650 0.6240 C.2 1 UNK 0.2371 12 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2053 13 H 6.5370 2.5390 0.0430 H 1 UNK 0.0410 @BOND 1 1 4 1 2 1 3 1 3 2 13 1 4 2 11 1 5 3 12 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 2 13 11 12 am @MOLECULE FDBF01147_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2490 1.2140 -1.7220 C.ar 1 UNK -0.0208 2 C1 2.0820 1.0050 -2.4610 C.ar 1 UNK -0.0042 3 C2 0.9900 1.8620 -2.3000 C.ar 1 UNK -0.0003 4 C3 1.0650 2.9270 -1.3990 C.ar 1 UNK -0.0000 5 C4 2.2360 3.1430 -0.6670 C.ar 1 UNK -0.0003 6 C5 3.3250 2.2830 -0.8250 C.ar 1 UNK -0.0042 7 C6 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0437 8 O 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2733 9 C7 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2415 10 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2111 11 C8 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0780 12 C9 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0964 13 H 5.0920 -1.6250 -1.0470 H 1 UNK 0.0547 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 8 9 2 10 9 10 am 11 9 12 1 12 10 11 1 13 11 13 1 @MOLECULE FDBF01147_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2490 1.2140 -1.7220 C.ar 1 UNK -0.0204 2 C1 2.0820 1.0050 -2.4610 C.ar 1 UNK -0.0042 3 C2 0.9900 1.8620 -2.3000 C.ar 1 UNK -0.0003 4 C3 1.0650 2.9270 -1.3990 C.ar 1 UNK -0.0000 5 C4 2.2360 3.1430 -0.6670 C.ar 1 UNK -0.0003 6 C5 3.3250 2.2830 -0.8250 C.ar 1 UNK -0.0042 7 C6 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0498 8 O 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2737 9 C7 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2371 10 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2053 11 C8 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1198 12 C9 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0609 13 H 1.0550 -2.5460 1.7960 H 1 UNK 0.0410 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 8 9 2 10 9 10 am 11 9 12 1 12 10 11 1 13 12 13 1 @MOLECULE FDBF01147_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5160 -1.5370 -1.0580 C.3 1 UNK 0.1198 2 O -1.4690 0.7040 0.7720 O.2 1 UNK -0.2733 3 C1 -1.7540 0.8560 -0.4130 C.2 1 UNK 0.2419 4 N -1.8030 -0.1530 -1.3620 N.am 1 UNK -0.2051 5 C2 1.0140 -1.5440 -1.3240 C.ar 1 UNK -0.0204 6 C3 1.6950 -2.3010 -0.3700 C.ar 1 UNK -0.0048 7 C4 2.9140 -1.8510 0.1370 C.ar 1 UNK -0.0087 8 C5 3.4530 -0.6450 -0.3100 C.ar 1 UNK -0.0451 9 C6 2.7720 0.1120 -1.2640 C.ar 1 UNK -0.0087 10 C7 1.5530 -0.3380 -1.7710 C.ar 1 UNK -0.0048 11 C8 -2.1040 2.2050 -1.0160 C.3 1 UNK 0.0964 12 C9 -0.3060 -2.0310 -1.8720 C.3 1 UNK 0.0498 13 H 4.4140 -0.2900 0.0900 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 4 1 3 2 3 2 4 3 4 am 5 3 11 1 6 5 12 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 13 1 13 9 10 ar @MOLECULE FDBF01149_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.1853 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1514 3 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4382 4 C2 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4209 5 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 6 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1660 7 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0374 8 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2212 9 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1738 10 H 7.6600 -2.2690 0.2400 H 1 UNK 0.0813 @BOND 1 1 10 1 2 1 3 1 3 2 9 1 4 2 6 1 5 3 4 1 6 4 6 am 7 4 5 2 8 7 9 1 9 8 9 1 @MOLECULE FDBF01149_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.2574 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1074 3 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4294 4 C2 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4210 5 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 6 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1722 7 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0370 8 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2217 9 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1680 10 H 2.3470 -2.9010 -1.0850 H 1 UNK 0.0571 @BOND 1 1 3 1 2 2 10 1 3 2 9 1 4 2 6 1 5 3 4 1 6 4 6 am 7 4 5 2 8 7 9 1 9 8 9 1 @MOLECULE FDBF01149_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.2574 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1510 3 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4294 4 C2 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4213 5 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 6 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1660 7 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0085 8 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2216 9 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1695 10 H 2.7250 0.9070 -0.9110 H 1 UNK 0.0339 @BOND 1 1 3 1 2 2 9 1 3 2 6 1 4 3 4 1 5 4 6 am 6 4 5 2 7 7 10 1 8 7 9 1 9 8 9 1 @MOLECULE FDBF01150_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.1853 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1316 3 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK 0.0263 4 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4382 5 C3 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4208 6 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 7 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1678 8 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2185 9 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.2037 10 H 7.6600 -2.2690 0.2400 H 1 UNK 0.0813 @BOND 1 1 10 1 2 1 4 1 3 2 3 1 4 2 9 1 5 2 7 1 6 4 5 1 7 5 7 am 8 5 6 2 9 8 9 1 @MOLECULE FDBF01150_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.2574 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1274 3 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0018 4 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4294 5 C3 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4213 6 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 7 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1681 8 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2185 9 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.2033 10 H 1.2950 -3.5970 -0.6590 H 1 UNK 0.0331 @BOND 1 1 4 1 2 2 3 1 3 2 9 1 4 2 7 1 5 3 10 1 6 4 5 1 7 5 7 am 8 5 6 2 9 8 9 1 @MOLECULE FDBF01150_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.2574 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1250 3 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK 0.0259 4 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4294 5 C3 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4213 6 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 7 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1682 8 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2259 9 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1507 10 H 2.9210 -0.3930 -0.9350 H 1 UNK 0.0679 @BOND 1 1 4 1 2 2 3 1 3 2 9 1 4 2 7 1 5 4 5 1 6 5 7 am 7 5 6 2 8 8 9 1 9 9 10 1 @MOLECULE FDBF01151_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.1853 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1290 3 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK 0.0262 4 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4382 5 C3 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4208 6 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 7 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1679 8 C4 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0373 9 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2213 10 C5 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1720 11 H 7.6600 -2.2690 0.2400 H 1 UNK 0.0813 @BOND 1 1 11 1 2 1 4 1 3 2 3 1 4 2 10 1 5 2 7 1 6 4 5 1 7 5 7 am 8 5 6 2 9 8 10 1 10 9 10 1 @MOLECULE FDBF01151_H_2 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.2574 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1247 3 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0019 4 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4294 5 C3 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4213 6 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 7 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1682 8 C4 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0373 9 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2213 10 C5 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1716 11 H 1.2950 -3.5970 -0.6590 H 1 UNK 0.0331 @BOND 1 1 4 1 2 2 3 1 3 2 10 1 4 2 7 1 5 3 11 1 6 4 5 1 7 5 7 am 8 5 6 2 9 8 10 1 10 9 10 1 @MOLECULE FDBF01151_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9730 -2.6930 0.9870 C.3 1 UNK 0.2574 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1287 3 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK 0.0262 4 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4294 5 C3 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4213 6 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2246 7 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1679 8 C4 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0084 9 O2 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2217 10 C5 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1677 11 H 2.7250 0.9070 -0.9110 H 1 UNK 0.0339 @BOND 1 1 4 1 2 2 3 1 3 2 10 1 4 2 7 1 5 4 5 1 6 5 7 am 7 5 6 2 8 8 11 1 9 8 10 1 10 9 10 1 @MOLECULE FDBF01156_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0067 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0964 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.1177 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0559 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2234 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1496 7 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 8 C5 4.5680 1.8650 0.6240 C.2 1 UNK 0.2419 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2053 10 H 3.4480 -3.1660 0.3440 H 1 UNK 0.0338 @BOND 1 1 6 1 2 1 10 1 3 2 8 1 4 3 4 1 5 3 9 1 6 4 6 1 7 5 6 1 8 7 8 2 9 8 9 am @MOLECULE FDBF01156_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0355 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0964 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0762 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0502 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2231 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1535 7 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 8 C5 4.5680 1.8650 0.6240 C.2 1 UNK 0.2415 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2114 10 H 2.0500 1.8980 -1.4650 H 1 UNK 0.0545 @BOND 1 1 6 1 2 2 8 1 3 3 10 1 4 3 4 1 5 3 9 1 6 4 6 1 7 5 6 1 8 7 8 2 9 8 9 am @MOLECULE FDBF01156_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0609 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0563 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.1177 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2231 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1539 6 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2737 7 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2371 8 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2056 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0355 10 H 6.5880 4.8480 0.0610 H 1 UNK 0.0410 @BOND 1 1 7 1 2 1 10 1 3 2 3 1 4 2 5 1 5 3 8 1 6 4 5 1 7 5 9 1 8 6 7 2 9 7 8 am @MOLECULE FDBF01156_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0559 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.1177 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2234 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1496 6 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2733 7 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2419 8 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2053 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0067 10 H 4.6650 -2.6870 -0.5720 H 1 UNK 0.0338 @BOND 1 1 7 1 2 2 3 1 3 2 5 1 4 3 8 1 5 4 5 1 6 5 9 1 7 6 7 2 8 7 8 am 9 9 10 1 @MOLECULE FDBF01157_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1220 2.3180 -1.4630 O.3 1 UNK -0.2232 2 C 3.3140 1.1600 -0.6500 C.3 1 UNK 0.1517 3 C1 1.9570 2.2520 1.2520 C.3 1 UNK -0.0238 4 C2 3.2570 1.5600 0.8320 C.3 1 UNK 0.0284 5 C3 4.6490 0.5170 -1.0530 C.3 1 UNK 0.0329 6 C4 4.9330 -0.8060 -0.3410 C.3 1 UNK 0.0026 7 C5 6.2340 -1.4370 -0.8440 C.3 1 UNK 0.0001 8 H 1.0700 1.6090 1.1550 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 4 1 5 3 8 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF01157_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1220 2.3180 -1.4630 O.3 1 UNK -0.2232 2 C 3.3140 1.1600 -0.6500 C.3 1 UNK 0.1520 3 C1 1.9570 2.2520 1.2520 C.3 1 UNK 0.0027 4 C2 3.2570 1.5600 0.8320 C.3 1 UNK 0.0329 5 C3 4.6490 0.5170 -1.0530 C.3 1 UNK 0.0326 6 C4 4.9330 -0.8060 -0.3410 C.3 1 UNK -0.0019 7 C5 6.2340 -1.4370 -0.8440 C.3 1 UNK -0.0263 8 H 6.4260 -2.4020 -0.3530 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 4 1 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF01157_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0081 2 C1 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0001 3 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0020 4 C3 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0026 5 C4 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0326 6 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2235 7 C5 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1480 8 H 3.4480 -3.1660 0.3440 H 1 UNK 0.0340 @BOND 1 1 3 1 2 1 7 1 3 1 8 1 4 2 4 1 5 4 5 1 6 5 7 1 7 6 7 1 @MOLECULE FDBF01157_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0329 2 C1 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0263 3 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK 0.0027 4 C3 2.6690 1.3180 -0.7640 C.3 1 UNK -0.0019 5 C4 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0326 6 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2232 7 C5 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1520 8 H 1.7280 3.1630 -1.3760 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 7 1 3 2 8 1 4 2 4 1 5 4 5 1 6 5 7 1 7 6 7 1 @MOLECULE FDBF01157_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0284 2 C1 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0001 3 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0238 4 C3 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0026 5 C4 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0329 6 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2232 7 C5 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1517 8 H 1.2950 -3.5970 -0.6590 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 7 1 3 2 4 1 4 3 8 1 5 4 5 1 6 5 7 1 7 6 7 1 @MOLECULE FDBF01157_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0287 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK -0.0199 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK -0.0045 4 C3 6.8170 -2.7860 -0.9570 C.3 1 UNK 0.0027 5 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2232 6 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1517 7 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0329 8 H 6.5040 1.7060 -0.3890 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 8 1 5 4 7 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF01157_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0326 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0026 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0001 4 C3 6.8170 -2.7860 -0.9570 C.3 1 UNK -0.0020 5 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2235 6 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1480 7 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0081 8 H 4.6650 -2.6870 -0.5720 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 4 7 1 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF01159_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2230 1.2590 -0.4870 O.3 1 UNK -0.4247 2 C -3.0720 2.0190 0.6840 C.2 1 UNK 0.3220 3 O1 -2.9020 1.5720 1.8110 O.2 1 UNK -0.2497 4 C1 -3.1530 3.4810 0.3600 C.3 1 UNK 0.1216 5 C2 -1.9460 -0.7670 -0.3520 C.ar 1 UNK -0.0103 6 C3 -3.1630 -0.0870 -0.2870 C.ar 1 UNK 0.1406 7 C4 -4.3390 -0.7860 -0.0140 C.ar 1 UNK 0.0370 8 C5 -4.2980 -2.1650 0.1930 C.ar 1 UNK 0.0031 9 C6 -3.0820 -2.8450 0.1280 C.ar 1 UNK -0.0004 10 C7 -1.9060 -2.1460 -0.1450 C.ar 1 UNK -0.0053 11 H -1.0100 -0.2310 -0.5660 H 1 UNK 0.0661 @BOND 1 1 6 1 2 1 2 1 3 2 4 1 4 2 3 2 5 5 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01159_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3840 0.5570 0.6110 C.ar 1 UNK -0.0449 2 C1 2.0620 -0.1110 1.6310 C.ar 1 UNK -0.0052 3 C2 3.3400 -0.6220 1.4000 C.ar 1 UNK 0.0370 4 C3 3.9390 -0.4640 0.1510 C.ar 1 UNK 0.1484 5 C4 3.2610 0.2040 -0.8690 C.ar 1 UNK 0.0370 6 C5 1.9830 0.7150 -0.6380 C.ar 1 UNK -0.0052 7 O 5.1850 -0.9630 -0.0730 O.3 1 UNK -0.4241 8 C6 5.1970 -2.2830 -0.5540 C.2 1 UNK 0.3220 9 O1 4.2100 -2.9740 -0.7700 O.2 1 UNK -0.2497 10 C7 6.6090 -2.7400 -0.7680 C.3 1 UNK 0.1216 11 H 0.3770 0.9610 0.7930 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 10 8 9 2 11 8 10 1 @MOLECULE FDBF01159_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1860 -0.7920 0.3970 C.3 1 UNK 0.0841 2 O -0.9450 -0.6110 1.0690 O.3 1 UNK -0.4243 3 C1 -1.7900 -0.3970 -0.0200 C.2 1 UNK 0.3171 4 O1 -1.4640 0.0350 -1.1170 O.2 1 UNK -0.2501 5 C2 0.3850 -0.2780 0.8000 C.ar 1 UNK 0.1484 6 C3 1.2200 -1.2480 0.2920 C.ar 1 UNK 0.0376 7 C4 2.5490 -0.9150 0.0260 C.ar 1 UNK 0.0031 8 C5 3.0070 0.3780 0.2740 C.ar 1 UNK 0.0002 9 C6 2.1380 1.3400 0.7890 C.ar 1 UNK 0.0031 10 C7 0.8090 1.0080 1.0550 C.ar 1 UNK 0.0376 11 H -3.9110 -0.1810 -0.1610 H 1 UNK 0.0430 @BOND 1 1 11 1 2 1 3 1 3 2 3 1 4 2 5 1 5 3 4 2 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01166_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5450 -4.4010 -1.3970 C.3 1 UNK -0.0228 2 C1 -2.0500 -4.1800 -1.6320 C.3 1 UNK -0.0228 3 C2 -2.4380 -3.1120 -0.5910 C.3 1 UNK -0.0545 4 C3 -2.2580 -1.7360 -1.2730 C.3 1 UNK 0.0228 5 C4 -0.9060 -1.0840 -0.9150 C.3 1 UNK 0.1648 6 C5 0.2440 -2.1140 -0.8510 C.3 1 UNK 0.0228 7 C6 -0.2060 -3.4550 -0.2270 C.3 1 UNK -0.0545 8 N -1.4790 -3.3230 0.5190 N.4 1 UNK 0.3883 9 C7 -1.7900 -4.5900 1.2130 C.3 1 UNK -0.1005 10 O -0.6030 -0.0180 -1.8270 O.3 1 UNK -0.4524 11 C8 0.3610 0.8060 -1.3900 C.2 1 UNK 0.3174 12 O1 0.7490 1.7140 -2.1080 O.2 1 UNK -0.2501 13 C9 0.9490 0.5980 -0.0160 C.3 1 UNK 0.1212 14 H -1.4710 -2.5150 1.2650 H 1 UNK -0.0796 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 14 1 13 10 11 1 14 11 12 2 15 11 13 1 @MOLECULE FDBF01166_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5450 -4.4010 -1.3970 C.3 1 UNK 0.0175 2 C1 -2.0500 -4.1800 -1.6320 C.3 1 UNK 0.0175 3 C2 -2.4380 -3.1120 -0.5910 C.3 1 UNK 0.0611 4 C3 -2.2580 -1.7360 -1.2730 C.3 1 UNK 0.0596 5 C4 -0.9060 -1.0840 -0.9150 C.3 1 UNK 0.1715 6 C5 0.2440 -2.1140 -0.8510 C.3 1 UNK 0.0596 7 C6 -0.2060 -3.4550 -0.2270 C.3 1 UNK 0.0611 8 N -1.4790 -3.3230 0.5190 N.3 1 UNK -0.2738 9 C7 -1.7900 -4.5900 1.2130 C.3 1 UNK 0.0896 10 O -0.6030 -0.0180 -1.8270 O.3 1 UNK -0.4524 11 C8 0.3610 0.8060 -1.3900 C.2 1 UNK 0.3125 12 O1 0.7490 1.7140 -2.1080 O.2 1 UNK -0.2505 13 C9 0.9490 0.5980 -0.0160 C.3 1 UNK 0.0837 14 H 1.9150 1.1080 0.1130 H 1 UNK 0.0430 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 1 @MOLECULE FDBF01166_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5450 -4.4010 -1.3970 C.3 1 UNK 0.0175 2 C1 -2.0500 -4.1800 -1.6320 C.3 1 UNK 0.0175 3 C2 -2.4380 -3.1120 -0.5910 C.3 1 UNK 0.0611 4 C3 -2.2580 -1.7360 -1.2730 C.3 1 UNK 0.0596 5 C4 -0.9060 -1.0840 -0.9150 C.3 1 UNK 0.1715 6 C5 0.2440 -2.1140 -0.8510 C.3 1 UNK 0.0596 7 C6 -0.2060 -3.4550 -0.2270 C.3 1 UNK 0.0611 8 N -1.4790 -3.3230 0.5190 N.3 1 UNK -0.2738 9 C7 -1.7900 -4.5900 1.2130 C.3 1 UNK 0.0896 10 O -0.6030 -0.0180 -1.8270 O.3 1 UNK -0.4524 11 C8 0.3610 0.8060 -1.3900 C.2 1 UNK 0.3125 12 O1 0.7490 1.7140 -2.1080 O.2 1 UNK -0.2505 13 C9 0.9490 0.5980 -0.0160 C.3 1 UNK 0.0837 14 H 0.2360 0.9020 0.7640 H 1 UNK 0.0430 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 1 @MOLECULE FDBF01166_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3810 -2.4320 2.5990 C.3 1 UNK -0.0223 2 C1 -1.4680 -2.2350 1.5230 C.3 1 UNK -0.0543 3 C2 -2.8400 -2.0370 2.1990 C.3 1 UNK -0.0223 4 C3 -0.5450 -4.4010 -1.3970 C.3 1 UNK -0.0222 5 C4 -2.0500 -4.1800 -1.6320 C.3 1 UNK -0.0222 6 C5 -2.4380 -3.1120 -0.5910 C.3 1 UNK -0.0506 7 C6 -2.2580 -1.7360 -1.2730 C.3 1 UNK 0.0233 8 C7 -0.9060 -1.0840 -0.9150 C.3 1 UNK 0.1648 9 C8 0.2440 -2.1140 -0.8510 C.3 1 UNK 0.0233 10 C9 -0.2060 -3.4550 -0.2270 C.3 1 UNK -0.0506 11 N -1.4790 -3.3230 0.5190 N.4 1 UNK 0.3926 12 C10 -1.7900 -4.5900 1.2130 C.3 1 UNK -0.0955 13 O -0.6030 -0.0180 -1.8270 O.3 1 UNK -0.4526 14 C11 0.3610 0.8060 -1.3900 C.2 1 UNK 0.3125 15 O1 0.7490 1.7140 -2.1080 O.2 1 UNK -0.2505 16 C12 0.9490 0.5980 -0.0160 C.3 1 UNK 0.0837 17 H 1.9150 1.1080 0.1130 H 1 UNK 0.0430 @BOND 1 1 2 1 2 2 11 1 3 2 3 1 4 4 5 1 5 4 10 1 6 5 6 1 7 6 7 1 8 6 11 1 9 7 8 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 13 14 1 16 14 15 2 17 14 16 1 18 16 17 1 @MOLECULE FDBF01166_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3810 -2.4320 2.5990 C.3 1 UNK -0.0223 2 C1 -1.4680 -2.2350 1.5230 C.3 1 UNK -0.0543 3 C2 -2.8400 -2.0370 2.1990 C.3 1 UNK -0.0223 4 C3 -0.5450 -4.4010 -1.3970 C.3 1 UNK -0.0222 5 C4 -2.0500 -4.1800 -1.6320 C.3 1 UNK -0.0222 6 C5 -2.4380 -3.1120 -0.5910 C.3 1 UNK -0.0506 7 C6 -2.2580 -1.7360 -1.2730 C.3 1 UNK 0.0233 8 C7 -0.9060 -1.0840 -0.9150 C.3 1 UNK 0.1648 9 C8 0.2440 -2.1140 -0.8510 C.3 1 UNK 0.0233 10 C9 -0.2060 -3.4550 -0.2270 C.3 1 UNK -0.0506 11 N -1.4790 -3.3230 0.5190 N.4 1 UNK 0.3926 12 C10 -1.7900 -4.5900 1.2130 C.3 1 UNK -0.0955 13 O -0.6030 -0.0180 -1.8270 O.3 1 UNK -0.4526 14 C11 0.3610 0.8060 -1.3900 C.2 1 UNK 0.3125 15 O1 0.7490 1.7140 -2.1080 O.2 1 UNK -0.2505 16 C12 0.9490 0.5980 -0.0160 C.3 1 UNK 0.0837 17 H 0.2360 0.9020 0.7640 H 1 UNK 0.0430 @BOND 1 1 2 1 2 2 11 1 3 2 3 1 4 4 5 1 5 4 10 1 6 5 6 1 7 6 7 1 8 6 11 1 9 7 8 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 13 14 1 16 14 15 2 17 14 16 1 18 16 17 1 @MOLECULE FDBF01166_H_6 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0400 0.8040 0.1280 O.3 1 UNK -0.4524 2 C 0.1120 0.1230 0.1590 C.2 1 UNK 0.3125 3 O1 0.1870 -1.0790 0.3620 O.2 1 UNK -0.2505 4 C1 1.3360 0.9650 -0.0720 C.3 1 UNK 0.0837 5 C2 -3.7770 -1.6520 -0.8490 C.3 1 UNK 0.0611 6 C3 -2.3870 -0.9770 -0.8960 C.3 1 UNK 0.0596 7 C4 -2.1880 -0.0370 0.3170 C.3 1 UNK 0.1715 8 C5 -3.4340 0.8480 0.5420 C.3 1 UNK 0.0596 9 C6 -4.7300 0.0070 0.4580 C.3 1 UNK 0.0611 10 C7 -4.6020 -1.2050 1.4030 C.3 1 UNK 0.0175 11 C8 -3.9670 -2.3090 0.5330 C.3 1 UNK 0.0175 12 N -4.8170 -0.6110 -0.8750 N.3 1 UNK -0.2738 13 C9 -4.6920 0.3410 -1.9920 C.3 1 UNK 0.0896 14 H 1.3210 1.3850 -1.0880 H 1 UNK 0.0430 @BOND 1 1 2 1 2 1 7 1 3 2 4 1 4 2 3 2 5 4 14 1 6 5 6 1 7 5 12 1 8 5 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 12 1 13 9 10 1 14 10 11 1 15 12 13 1 @MOLECULE FDBF01166_H_7 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0400 0.8040 0.1280 O.3 1 UNK -0.4524 2 C 0.1120 0.1230 0.1590 C.2 1 UNK 0.3125 3 O1 0.1870 -1.0790 0.3620 O.2 1 UNK -0.2505 4 C1 1.3360 0.9650 -0.0720 C.3 1 UNK 0.0837 5 C2 -3.7770 -1.6520 -0.8490 C.3 1 UNK 0.0611 6 C3 -2.3870 -0.9770 -0.8960 C.3 1 UNK 0.0596 7 C4 -2.1880 -0.0370 0.3170 C.3 1 UNK 0.1715 8 C5 -3.4340 0.8480 0.5420 C.3 1 UNK 0.0596 9 C6 -4.7300 0.0070 0.4580 C.3 1 UNK 0.0611 10 C7 -4.6020 -1.2050 1.4030 C.3 1 UNK 0.0175 11 C8 -3.9670 -2.3090 0.5330 C.3 1 UNK 0.0175 12 N -4.8170 -0.6110 -0.8750 N.3 1 UNK -0.2738 13 C9 -4.6920 0.3410 -1.9920 C.3 1 UNK 0.0896 14 H 2.2650 0.4000 0.0970 H 1 UNK 0.0430 @BOND 1 1 2 1 2 1 7 1 3 2 4 1 4 2 3 2 5 4 14 1 6 5 6 1 7 5 12 1 8 5 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 12 1 13 9 10 1 14 10 11 1 15 12 13 1 @MOLECULE FDBF01166_H_8 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -1.2660 0.9920 C.3 1 UNK -0.0508 2 N -3.9450 -0.2090 0.8620 N.4 1 UNK 0.3899 3 C1 -4.0040 0.0290 -0.5920 C.3 1 UNK -0.0508 4 C2 -3.9900 -1.3900 -1.1980 C.3 1 UNK -0.0222 5 C3 -3.2710 -2.2530 -0.1430 C.3 1 UNK -0.0222 6 C4 -2.7210 0.7670 -1.0380 C.3 1 UNK 0.0233 7 C5 -1.4620 -0.0700 -0.7200 C.3 1 UNK 0.1648 8 C6 -1.5310 -0.6620 0.7080 C.3 1 UNK 0.0233 9 C7 -5.2450 -0.7010 1.3460 C.3 1 UNK -0.0957 10 C8 -3.6260 1.0040 1.6350 C.3 1 UNK -0.0957 11 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4526 12 C9 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3125 13 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2505 14 C10 2.0900 0.9030 -1.0040 C.3 1 UNK 0.0837 15 H 2.1370 1.7350 -0.2860 H 1 UNK 0.0430 @BOND 1 1 5 1 2 1 8 1 3 1 2 1 4 2 3 1 5 2 9 1 6 2 10 1 7 3 4 1 8 3 6 1 9 4 5 1 10 6 7 1 11 7 11 1 12 7 8 1 13 11 12 1 14 12 14 1 15 12 13 2 16 14 15 1 @MOLECULE FDBF01166_H_9 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -1.2660 0.9920 C.3 1 UNK -0.0508 2 N -3.9450 -0.2090 0.8620 N.4 1 UNK 0.3899 3 C1 -4.0040 0.0290 -0.5920 C.3 1 UNK -0.0508 4 C2 -3.9900 -1.3900 -1.1980 C.3 1 UNK -0.0222 5 C3 -3.2710 -2.2530 -0.1430 C.3 1 UNK -0.0222 6 C4 -2.7210 0.7670 -1.0380 C.3 1 UNK 0.0233 7 C5 -1.4620 -0.0700 -0.7200 C.3 1 UNK 0.1648 8 C6 -1.5310 -0.6620 0.7080 C.3 1 UNK 0.0233 9 C7 -5.2450 -0.7010 1.3460 C.3 1 UNK -0.0957 10 C8 -3.6260 1.0040 1.6350 C.3 1 UNK -0.0957 11 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4526 12 C9 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3125 13 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2505 14 C10 2.0900 0.9030 -1.0040 C.3 1 UNK 0.0837 15 H 3.0070 0.3000 -0.9400 H 1 UNK 0.0430 @BOND 1 1 5 1 2 1 8 1 3 1 2 1 4 2 3 1 5 2 9 1 6 2 10 1 7 3 4 1 8 3 6 1 9 4 5 1 10 6 7 1 11 7 11 1 12 7 8 1 13 11 12 1 14 12 14 1 15 12 13 2 16 14 15 1 @MOLECULE FDBF01168_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -1.2660 0.9920 C.3 1 UNK -0.0508 2 N -3.9450 -0.2090 0.8620 N.4 1 UNK 0.3899 3 C1 -4.0040 0.0290 -0.5920 C.3 1 UNK -0.0508 4 C2 -3.9900 -1.3900 -1.1980 C.3 1 UNK -0.0222 5 C3 -3.2710 -2.2530 -0.1430 C.3 1 UNK -0.0222 6 C4 -2.7210 0.7670 -1.0380 C.3 1 UNK 0.0233 7 C5 -1.4620 -0.0700 -0.7200 C.3 1 UNK 0.1648 8 C6 -1.5310 -0.6620 0.7080 C.3 1 UNK 0.0233 9 C7 -5.2450 -0.7010 1.3460 C.3 1 UNK -0.0957 10 C8 -3.6260 1.0040 1.6350 C.3 1 UNK -0.0957 11 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4526 12 C9 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3123 13 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2505 14 C10 2.0900 0.9030 -1.0040 C.3 1 UNK 0.0772 15 C11 2.1550 2.0700 0.0030 C.3 1 UNK 0.0070 16 H 3.0070 0.3000 -0.9400 H 1 UNK 0.0428 @BOND 1 1 5 1 2 1 8 1 3 1 2 1 4 2 3 1 5 2 9 1 6 2 10 1 7 3 4 1 8 3 6 1 9 4 5 1 10 6 7 1 11 7 11 1 12 7 8 1 13 11 12 1 14 12 14 1 15 12 13 2 16 14 16 1 17 14 15 1 @MOLECULE FDBF01168_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -1.2660 0.9920 C.3 1 UNK -0.0508 2 N -3.9450 -0.2090 0.8620 N.4 1 UNK 0.3899 3 C1 -4.0040 0.0290 -0.5920 C.3 1 UNK -0.0508 4 C2 -3.9900 -1.3900 -1.1980 C.3 1 UNK -0.0222 5 C3 -3.2710 -2.2530 -0.1430 C.3 1 UNK -0.0222 6 C4 -2.7210 0.7670 -1.0380 C.3 1 UNK 0.0233 7 C5 -1.4620 -0.0700 -0.7200 C.3 1 UNK 0.1648 8 C6 -1.5310 -0.6620 0.7080 C.3 1 UNK 0.0233 9 C7 -5.2450 -0.7010 1.3460 C.3 1 UNK -0.0957 10 C8 -3.6260 1.0040 1.6350 C.3 1 UNK -0.0957 11 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4524 12 C9 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3165 13 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2501 14 C10 2.0900 0.9030 -1.0040 C.3 1 UNK 0.1051 15 C11 2.1550 2.0700 0.0030 C.3 1 UNK -0.0147 16 H 1.4590 2.8700 -0.2870 H 1 UNK 0.0318 @BOND 1 1 5 1 2 1 8 1 3 1 2 1 4 2 3 1 5 2 9 1 6 2 10 1 7 3 4 1 8 3 6 1 9 4 5 1 10 6 7 1 11 7 11 1 12 7 8 1 13 11 12 1 14 12 14 1 15 12 13 2 16 14 15 1 17 15 16 1 @MOLECULE FDBF01168_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -1.2660 0.9920 C.3 1 UNK -0.0508 2 N -3.9450 -0.2090 0.8620 N.4 1 UNK 0.3899 3 C1 -4.0040 0.0290 -0.5920 C.3 1 UNK -0.0508 4 C2 -3.9900 -1.3900 -1.1980 C.3 1 UNK -0.0222 5 C3 -3.2710 -2.2530 -0.1430 C.3 1 UNK -0.0222 6 C4 -2.7210 0.7670 -1.0380 C.3 1 UNK 0.0233 7 C5 -1.4620 -0.0700 -0.7200 C.3 1 UNK 0.1648 8 C6 -1.5310 -0.6620 0.7080 C.3 1 UNK 0.0233 9 C7 -5.2450 -0.7010 1.3460 C.3 1 UNK -0.0957 10 C8 -3.6260 1.0040 1.6350 C.3 1 UNK -0.0957 11 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4526 12 C9 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3123 13 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2505 14 C10 2.0900 0.9030 -1.0040 C.3 1 UNK 0.0772 15 C11 3.3770 0.0570 -0.9140 C.3 1 UNK 0.0070 16 H 2.1370 1.7350 -0.2860 H 1 UNK 0.0428 @BOND 1 1 5 1 2 1 8 1 3 1 2 1 4 2 3 1 5 2 9 1 6 2 10 1 7 3 4 1 8 3 6 1 9 4 5 1 10 6 7 1 11 7 11 1 12 7 8 1 13 11 12 1 14 12 14 1 15 12 13 2 16 14 15 1 17 14 16 1 @MOLECULE FDBF01168_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -1.2660 0.9920 C.3 1 UNK -0.0508 2 N -3.9450 -0.2090 0.8620 N.4 1 UNK 0.3899 3 C1 -4.0040 0.0290 -0.5920 C.3 1 UNK -0.0508 4 C2 -3.9900 -1.3900 -1.1980 C.3 1 UNK -0.0222 5 C3 -3.2710 -2.2530 -0.1430 C.3 1 UNK -0.0222 6 C4 -2.7210 0.7670 -1.0380 C.3 1 UNK 0.0233 7 C5 -1.4620 -0.0700 -0.7200 C.3 1 UNK 0.1648 8 C6 -1.5310 -0.6620 0.7080 C.3 1 UNK 0.0233 9 C7 -5.2450 -0.7010 1.3460 C.3 1 UNK -0.0957 10 C8 -3.6260 1.0040 1.6350 C.3 1 UNK -0.0957 11 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4524 12 C9 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3160 13 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2501 14 C10 2.0900 0.9030 -1.0040 C.3 1 UNK 0.0949 15 C11 2.1550 2.0700 0.0030 C.3 1 UNK -0.0153 16 C12 3.3770 0.0570 -0.9140 C.3 1 UNK 0.0113 17 H 1.4590 2.8700 -0.2870 H 1 UNK 0.0318 @BOND 1 1 5 1 2 1 8 1 3 1 2 1 4 2 3 1 5 2 9 1 6 2 10 1 7 3 4 1 8 3 6 1 9 4 5 1 10 6 7 1 11 7 11 1 12 7 8 1 13 11 12 1 14 12 14 1 15 12 13 2 16 14 16 1 17 14 15 1 18 15 17 1 @MOLECULE FDBF01168_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -1.2660 0.9920 C.3 1 UNK -0.0508 2 N -3.9450 -0.2090 0.8620 N.4 1 UNK 0.3899 3 C1 -4.0040 0.0290 -0.5920 C.3 1 UNK -0.0508 4 C2 -3.9900 -1.3900 -1.1980 C.3 1 UNK -0.0222 5 C3 -3.2710 -2.2530 -0.1430 C.3 1 UNK -0.0222 6 C4 -2.7210 0.7670 -1.0380 C.3 1 UNK 0.0233 7 C5 -1.4620 -0.0700 -0.7200 C.3 1 UNK 0.1648 8 C6 -1.5310 -0.6620 0.7080 C.3 1 UNK 0.0233 9 C7 -5.2450 -0.7010 1.3460 C.3 1 UNK -0.0957 10 C8 -3.6260 1.0040 1.6350 C.3 1 UNK -0.0957 11 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4524 12 C9 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3160 13 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2501 14 C10 2.0900 0.9030 -1.0040 C.3 1 UNK 0.0949 15 C11 2.1550 2.0700 0.0030 C.3 1 UNK 0.0113 16 C12 3.3770 0.0570 -0.9140 C.3 1 UNK -0.0153 17 H 3.5130 -0.3410 0.1030 H 1 UNK 0.0318 @BOND 1 1 5 1 2 1 8 1 3 1 2 1 4 2 3 1 5 2 9 1 6 2 10 1 7 3 4 1 8 3 6 1 9 4 5 1 10 6 7 1 11 7 11 1 12 7 8 1 13 11 12 1 14 12 14 1 15 12 13 2 16 14 16 1 17 14 15 1 18 16 17 1 @MOLECULE FDBF01170_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.1700 -0.1300 -1.2040 S.3 1 UNK -0.1127 2 N 0.9630 1.0300 -0.7800 N.ar 1 UNK -0.2332 3 C -0.1980 0.3110 -0.6560 C.ar 1 UNK 0.1004 4 C1 0.1890 -0.8630 -0.0160 C.ar 1 UNK 0.0999 5 N1 1.5410 -0.8580 0.2400 N.ar 1 UNK -0.2333 6 C2 1.9730 0.2900 -0.2310 C.ar 1 UNK 0.1174 7 C3 -0.7810 -1.8390 0.2690 C.ar 1 UNK 0.0212 8 C4 -2.1080 -1.5910 -0.1040 C.ar 1 UNK 0.0078 9 C5 -2.4650 -0.4030 -0.7450 C.ar 1 UNK 0.0268 10 C6 -1.5130 0.5800 -1.0360 C.ar 1 UNK 0.0268 11 C7 -4.7580 0.6760 0.3010 C.3 1 UNK 0.0742 12 H 3.0030 0.6770 -0.2200 H 1 UNK 0.1047 @BOND 1 1 9 1 2 1 11 1 3 2 3 ar 4 2 6 ar 5 3 10 ar 6 3 4 ar 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 12 1 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF01170_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.1700 -0.1300 -1.2040 S.3 1 UNK -0.1182 2 N 0.9630 1.0300 -0.7800 N.ar 1 UNK -0.2225 3 C -0.1980 0.3110 -0.6560 C.ar 1 UNK 0.1012 4 C1 0.1890 -0.8630 -0.0160 C.ar 1 UNK 0.1007 5 N1 1.5410 -0.8580 0.2400 N.ar 1 UNK -0.2225 6 C2 1.9730 0.2900 -0.2310 C.ar 1 UNK 0.1989 7 C3 -0.7810 -1.8390 0.2690 C.ar 1 UNK 0.0212 8 C4 -2.1080 -1.5910 -0.1040 C.ar 1 UNK 0.0078 9 C5 -2.4650 -0.4030 -0.7450 C.ar 1 UNK 0.0265 10 C6 -1.5130 0.5800 -1.0360 C.ar 1 UNK 0.0268 11 C7 -4.7580 0.6760 0.3010 C.3 1 UNK 0.0363 12 H -5.8240 0.4610 0.4620 H 1 UNK 0.0438 @BOND 1 1 9 1 2 1 11 1 3 2 3 ar 4 2 6 ar 5 3 10 ar 6 3 4 ar 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF01173_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3830 -1.6470 -0.7720 O.3 1 UNK -0.5058 2 O1 -4.2500 2.6840 -0.8590 O.2 1 UNK -0.2730 3 C -3.4220 1.8110 -0.5980 C.2 1 UNK 0.2459 4 N -3.6840 0.7580 0.2580 N.am 1 UNK -0.1794 5 C1 -2.7820 -0.2920 0.5050 C.ar 1 UNK 0.0723 6 C2 -1.6190 -0.4140 -0.2670 C.ar 1 UNK 0.0273 7 C3 -1.3930 0.5320 -1.4100 C.3 1 UNK 0.0404 8 C4 -1.9990 1.8960 -1.1130 C.3 1 UNK 0.0920 9 C5 -0.7440 -1.4780 -0.0240 C.ar 1 UNK 0.1309 10 C6 -1.0220 -2.3980 0.9880 C.ar 1 UNK 0.0364 11 C7 -2.1840 -2.2730 1.7490 C.ar 1 UNK 0.0044 12 C8 -3.0700 -1.2240 1.5050 C.ar 1 UNK 0.0165 13 H 1.2490 -2.1310 -0.2970 H 1 UNK 0.2922 @BOND 1 1 13 1 2 1 9 1 3 2 3 2 4 3 8 1 5 3 4 am 6 4 5 1 7 5 6 ar 8 5 12 ar 9 6 7 1 10 6 9 ar 11 7 8 1 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01174_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4950 -2.2680 -0.1620 C.3 1 UNK 0.1805 2 O 0.3830 -1.6470 -0.7720 O.3 1 UNK -0.4802 3 O1 -4.2500 2.6840 -0.8590 O.2 1 UNK -0.2730 4 C1 -3.4220 1.8110 -0.5980 C.2 1 UNK 0.2459 5 N -3.6840 0.7580 0.2580 N.am 1 UNK -0.1794 6 C2 -2.7820 -0.2920 0.5050 C.ar 1 UNK 0.0723 7 C3 -1.6190 -0.4140 -0.2670 C.ar 1 UNK 0.0276 8 C4 -1.3930 0.5320 -1.4100 C.3 1 UNK 0.0404 9 C5 -1.9990 1.8960 -1.1130 C.3 1 UNK 0.0920 10 C6 -0.7440 -1.4780 -0.0240 C.ar 1 UNK 0.1353 11 C7 -1.0220 -2.3980 0.9880 C.ar 1 UNK 0.0366 12 C8 -2.1840 -2.2730 1.7490 C.ar 1 UNK 0.0044 13 C9 -3.0700 -1.2240 1.5050 C.ar 1 UNK 0.0165 14 H 2.4160 -1.8860 -0.6270 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 14 1 3 2 10 1 4 3 4 2 5 4 9 1 6 4 5 am 7 5 6 1 8 6 7 ar 9 6 13 ar 10 7 8 1 11 7 10 ar 12 8 9 1 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01176_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4950 -2.2680 -0.1620 C.3 1 UNK 0.2337 2 O 0.3830 -1.6470 -0.7720 O.3 1 UNK -0.4734 3 O1 2.7600 -2.0790 -2.1970 O.3 1 UNK -0.2237 4 C1 2.7730 -1.7370 -0.8080 C.3 1 UNK 0.1742 5 O2 -4.2500 2.6840 -0.8590 O.2 1 UNK -0.2730 6 C2 -3.4220 1.8110 -0.5980 C.2 1 UNK 0.2459 7 N -3.6840 0.7580 0.2580 N.am 1 UNK -0.1794 8 C3 -2.7820 -0.2920 0.5050 C.ar 1 UNK 0.0723 9 C4 -1.6190 -0.4140 -0.2670 C.ar 1 UNK 0.0276 10 C5 -1.3930 0.5320 -1.4100 C.3 1 UNK 0.0404 11 C6 -1.9990 1.8960 -1.1130 C.3 1 UNK 0.0920 12 C7 -0.7440 -1.4780 -0.0240 C.ar 1 UNK 0.1359 13 C8 -1.0220 -2.3980 0.9880 C.ar 1 UNK 0.0367 14 C9 -2.1840 -2.2730 1.7490 C.ar 1 UNK 0.0044 15 C10 -3.0700 -1.2240 1.5050 C.ar 1 UNK 0.0165 16 H 2.8820 -0.6460 -0.7240 H 1 UNK 0.0700 @BOND 1 1 4 1 2 1 2 1 3 2 12 1 4 3 4 1 5 4 16 1 6 5 6 2 7 6 11 1 8 6 7 am 9 7 8 1 10 8 9 ar 11 8 15 ar 12 9 10 1 13 9 12 ar 14 10 11 1 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01178_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9240 -0.2180 -0.6920 C.3 1 UNK 0.0106 2 C1 1.4950 -2.2680 -0.1620 C.3 1 UNK 0.2376 3 O 0.3830 -1.6470 -0.7720 O.3 1 UNK -0.4730 4 O1 2.7600 -2.0790 -2.1970 O.3 1 UNK -0.2195 5 C2 2.7730 -1.7370 -0.8080 C.3 1 UNK 0.1912 6 O2 -4.2500 2.6840 -0.8590 O.2 1 UNK -0.2730 7 C3 -3.4220 1.8110 -0.5980 C.2 1 UNK 0.2459 8 N -3.6840 0.7580 0.2580 N.am 1 UNK -0.1794 9 C4 -2.7820 -0.2920 0.5050 C.ar 1 UNK 0.0723 10 C5 -1.6190 -0.4140 -0.2670 C.ar 1 UNK 0.0276 11 C6 -1.3930 0.5320 -1.4100 C.3 1 UNK 0.0404 12 C7 -1.9990 1.8960 -1.1130 C.3 1 UNK 0.0920 13 C8 -0.7440 -1.4780 -0.0240 C.ar 1 UNK 0.1359 14 C9 -1.0220 -2.3980 0.9880 C.ar 1 UNK 0.0367 15 C10 -2.1840 -2.2730 1.7490 C.ar 1 UNK 0.0044 16 C11 -3.0700 -1.2240 1.5050 C.ar 1 UNK 0.0165 17 H 2.9890 0.1110 0.3560 H 1 UNK 0.0339 @BOND 1 1 5 1 2 1 17 1 3 2 5 1 4 2 3 1 5 3 13 1 6 4 5 1 7 6 7 2 8 7 12 1 9 7 8 am 10 8 9 1 11 9 10 ar 12 9 16 ar 13 10 11 1 14 10 13 ar 15 11 12 1 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01179_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2500 2.6840 -0.8590 O.2 1 UNK -0.2730 2 C -3.4220 1.8110 -0.5980 C.2 1 UNK 0.2459 3 N -3.6840 0.7580 0.2580 N.am 1 UNK -0.1795 4 C1 -2.7820 -0.2920 0.5050 C.ar 1 UNK 0.0688 5 C2 -1.6190 -0.4140 -0.2670 C.ar 1 UNK -0.0141 6 C3 -1.3930 0.5320 -1.4100 C.3 1 UNK 0.0367 7 C4 -1.9990 1.8960 -1.1130 C.3 1 UNK 0.0919 8 C5 -0.7440 -1.4780 -0.0240 C.ar 1 UNK -0.0478 9 C6 -1.0220 -2.3980 0.9880 C.ar 1 UNK -0.0086 10 C7 -2.1840 -2.2730 1.7490 C.ar 1 UNK 0.0007 11 C8 -3.0700 -1.2240 1.5050 C.ar 1 UNK 0.0162 12 H 0.1660 -1.6150 -0.6280 H 1 UNK 0.0627 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 6 1 8 5 8 ar 9 6 7 1 10 8 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01179_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.6720 1.1350 0.5840 O.2 1 UNK -0.2730 2 C 5.5450 0.7710 0.2510 C.2 1 UNK 0.2459 3 N 4.8590 -0.2390 0.8970 N.am 1 UNK -0.1795 4 C1 3.6060 -0.7250 0.4810 C.ar 1 UNK 0.0693 5 C2 3.0700 -0.3190 -0.7480 C.ar 1 UNK -0.0070 6 C3 3.8810 0.5690 -1.6470 C.3 1 UNK 0.0373 7 C4 4.7730 1.4950 -0.8340 C.3 1 UNK 0.0919 8 C5 1.8340 -0.8290 -1.1580 C.ar 1 UNK -0.0113 9 C6 1.1380 -1.7230 -0.3430 C.ar 1 UNK -0.0453 10 C7 1.6810 -2.1270 0.8760 C.ar 1 UNK -0.0070 11 C8 2.9200 -1.6350 1.2880 C.ar 1 UNK 0.0157 12 H 0.1550 -2.1020 -0.6590 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 6 1 8 5 8 ar 9 6 7 1 10 8 9 ar 11 9 12 1 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01179_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.3930 0.9900 0.9900 O.2 1 UNK -0.2730 2 C 9.3790 0.3600 0.6900 C.2 1 UNK 0.2459 3 N 8.1940 0.9700 0.3280 N.am 1 UNK -0.1795 4 C1 7.0510 0.2690 -0.0960 C.ar 1 UNK 0.0688 5 C2 7.1260 -1.1070 -0.3510 C.ar 1 UNK -0.0064 6 C3 8.4530 -1.8020 -0.2490 C.3 1 UNK 0.0373 7 C4 9.3260 -1.1510 0.8130 C.3 1 UNK 0.0919 8 C5 5.9860 -1.7850 -0.7940 C.ar 1 UNK -0.0036 9 C6 4.7830 -1.0980 -0.9670 C.ar 1 UNK -0.0086 10 C7 4.7180 0.2720 -0.7170 C.ar 1 UNK -0.0438 11 C8 5.8520 0.9610 -0.2880 C.ar 1 UNK 0.0080 12 H 3.7700 0.8120 -0.8620 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 1 9 6 7 1 10 8 9 ar 11 9 10 ar 12 10 12 1 13 10 11 ar @MOLECULE FDBF01180_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.7770 1.7920 0.7310 Cl 1 UNK -0.0828 2 C -3.2360 1.1000 0.3720 C.ar 1 UNK 0.0512 3 C1 -2.1050 1.9080 0.4990 C.ar 1 UNK 0.0271 4 C2 -0.8290 1.4070 0.2090 C.ar 1 UNK 0.0724 5 N 0.2860 2.2200 0.3220 N.pl3 1 UNK -0.2174 6 C3 1.5080 1.8270 -0.3580 C.3 1 UNK 0.1867 7 N1 1.7380 0.3730 -0.2360 N.am 1 UNK -0.1814 8 C4 0.6500 -0.5130 -0.3870 C.2 1 UNK 0.2675 9 O 0.7240 -1.7090 -0.6590 O.2 1 UNK -0.2683 10 C5 -0.7040 0.0680 -0.1800 C.ar 1 UNK 0.0694 11 C6 -1.8380 -0.7440 -0.3080 C.ar 1 UNK -0.0016 12 C7 -3.1030 -0.2230 -0.0380 C.ar 1 UNK -0.0342 13 C8 1.4390 2.2770 -1.8210 C.3 1 UNK 0.0476 14 H -3.9700 -0.8900 -0.1490 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 12 ar 3 2 3 ar 4 3 4 ar 5 4 10 ar 6 4 5 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 am 11 8 9 2 12 8 10 1 13 10 11 ar 14 11 12 ar 15 12 14 1 @MOLECULE FDBF01180_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.7770 1.7920 0.7310 Cl 1 UNK -0.0822 2 C -3.2360 1.1000 0.3720 C.ar 1 UNK 0.0590 3 C1 -2.1050 1.9080 0.4990 C.ar 1 UNK 0.0277 4 C2 -0.8290 1.4070 0.2090 C.ar 1 UNK 0.0723 5 N 0.2860 2.2200 0.3220 N.pl3 1 UNK -0.2192 6 C3 1.5080 1.8270 -0.3580 C.3 1 UNK 0.1662 7 N1 1.7380 0.3730 -0.2360 N.am 1 UNK -0.2854 8 C4 0.6500 -0.5130 -0.3870 C.2 1 UNK 0.2482 9 O 0.7240 -1.7090 -0.6590 O.2 1 UNK -0.2701 10 C5 -0.7040 0.0680 -0.1800 C.ar 1 UNK 0.0683 11 C6 -1.8380 -0.7440 -0.3080 C.ar 1 UNK 0.0067 12 C7 -3.1030 -0.2230 -0.0380 C.ar 1 UNK 0.0116 13 C8 1.4390 2.2770 -1.8210 C.3 1 UNK 0.0457 14 H 2.7680 0.0020 -0.1330 H 1 UNK 0.1512 @BOND 1 1 2 1 2 2 12 ar 3 2 3 ar 4 3 4 ar 5 4 10 ar 6 4 5 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 am 11 7 14 1 12 8 9 2 13 8 10 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF01182_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.4760 -3.4230 1.2920 S.2 1 UNK 0.0062 2 C -1.9070 -1.9780 0.6610 C.2 1 UNK 0.2333 3 N -2.4290 -1.2540 -0.4240 N.am 1 UNK -0.2515 4 C1 -3.0140 -1.9530 -1.5750 C.3 1 UNK 0.1207 5 O -0.7760 -1.4180 1.3390 O.3 1 UNK -0.4897 6 C2 -2.3540 0.1880 -0.4960 C.ar 1 UNK 0.0542 7 C3 -2.3570 0.8970 0.6770 C.ar 1 UNK 0.0107 8 C4 -2.2840 2.2880 0.6060 C.ar 1 UNK -0.0206 9 C5 -2.2110 2.9200 -0.6350 C.ar 1 UNK -0.0042 10 C6 -2.2100 2.1610 -1.8060 C.ar 1 UNK 0.0010 11 C7 -2.2830 0.7700 -1.7350 C.ar 1 UNK 0.0149 12 C8 -2.2850 3.0990 1.8570 C.3 1 UNK 0.0311 13 H 0.1860 -1.2090 0.8480 H 1 UNK 0.2940 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 1 5 3 6 1 6 5 13 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01186_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2537 2 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0807 3 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0221 4 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0590 5 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0152 6 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.0368 7 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0016 8 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 9 C7 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 10 C8 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0191 11 O -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2667 12 C9 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2842 13 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.0837 14 H 3.3560 -1.1460 -0.1400 H 1 UNK 0.0836 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 3 7 ar 7 4 12 1 8 4 5 ar 9 5 6 ar 10 6 14 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 2 15 12 13 am @MOLECULE FDBF01186_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2438 2 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0814 3 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0221 4 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0578 5 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0252 6 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.0990 7 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0016 8 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 9 C7 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 10 C8 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0191 11 O -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2686 12 C9 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2615 13 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.2301 14 H -2.6610 -1.5890 0.0110 H 1 UNK 0.1731 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 3 7 ar 7 4 12 1 8 4 5 ar 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 2 14 12 13 am 15 13 14 1 @MOLECULE FDBF01187_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2118 2 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0844 3 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0179 4 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0063 5 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0575 6 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2216 7 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0015 8 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 9 C7 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 10 C8 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0192 11 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4919 12 H 4.5680 -0.9690 0.0850 H 1 UNK 0.2937 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 3 7 ar 7 4 5 ar 8 5 6 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF01187_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2117 2 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0838 3 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0102 4 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK -0.0390 5 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0494 6 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2243 7 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0009 8 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 9 C7 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 10 C8 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0192 11 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4561 12 C9 4.8650 -0.8620 0.1490 C.3 1 UNK 0.2542 13 H -0.7480 -0.1450 -0.6790 H 1 UNK 0.0632 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 3 7 ar 7 4 13 1 8 4 5 ar 9 5 6 ar 10 6 11 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF01187_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2117 2 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0844 3 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0179 4 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0063 5 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0577 6 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2245 7 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0015 8 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 9 C7 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 10 C8 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0192 11 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4648 12 C9 4.8650 -0.8620 0.1490 C.3 1 UNK 0.1822 13 H 5.5590 -1.7160 0.1300 H 1 UNK 0.0812 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 3 7 ar 7 4 5 ar 8 5 6 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 14 12 13 1 @MOLECULE FDBF01188_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.0899 2 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2438 3 C1 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0814 4 C2 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0221 5 C3 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0580 6 C4 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0252 7 C5 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.0990 8 C6 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0016 9 C7 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 10 C8 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 11 C9 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0191 12 O -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2684 13 C10 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2646 14 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.2063 15 H -3.7270 -1.1000 0.4890 H 1 UNK 0.0558 @BOND 1 1 14 1 2 1 15 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 11 ar 7 4 5 ar 8 4 8 ar 9 5 13 1 10 5 6 ar 11 6 7 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 2 16 13 14 am @MOLECULE FDBF01188_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.1388 2 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2537 3 C1 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0807 4 C2 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0221 5 C3 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0574 6 C4 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0152 7 C5 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.0368 8 C6 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0016 9 C7 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 10 C8 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 11 C9 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0191 12 O -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2684 13 C10 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2649 14 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.1998 15 H 3.3560 -1.1460 -0.1400 H 1 UNK 0.0836 @BOND 1 1 14 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 11 ar 6 4 5 ar 7 4 8 ar 8 5 13 1 9 5 6 ar 10 6 7 ar 11 7 15 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 2 16 13 14 am @MOLECULE FDBF01189_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0130 -0.8620 0.6870 C.3 1 UNK -0.0029 2 C1 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.1110 3 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2438 4 C2 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0814 5 C3 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0221 6 C4 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0580 7 C5 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0252 8 C6 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.0990 9 C7 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0016 10 C8 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 11 C9 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 12 C10 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0191 13 O -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2684 14 C11 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2649 15 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.2020 16 H -5.0210 -1.2770 0.5370 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 16 1 3 2 15 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 12 ar 8 5 6 ar 9 5 9 ar 10 6 14 1 11 6 7 ar 12 7 8 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 2 17 14 15 am @MOLECULE FDBF01189_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0130 -0.8620 0.6870 C.3 1 UNK 0.0253 2 C1 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.1155 3 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2537 4 C2 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0807 5 C3 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0221 6 C4 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0574 7 C5 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0152 8 C6 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.0368 9 C7 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0016 10 C8 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 11 C9 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 12 C10 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0191 13 O -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2684 14 C11 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2649 15 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.2017 16 H 3.3560 -1.1460 -0.1400 H 1 UNK 0.0836 @BOND 1 1 2 1 2 2 15 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 4 12 ar 7 5 6 ar 8 5 9 ar 9 6 14 1 10 6 7 ar 11 7 8 ar 12 8 16 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 2 17 14 15 am @MOLECULE FDBF01190_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4602 2 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2117 3 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0838 4 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0102 5 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK -0.0390 6 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0494 7 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2242 8 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0009 9 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 10 C7 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 11 C8 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0192 12 C9 5.8260 -2.0430 0.1220 C.3 1 UNK 0.0512 13 C10 4.8650 -0.8620 0.1490 C.3 1 UNK 0.2072 14 H -0.7480 -0.1450 -0.6790 H 1 UNK 0.0632 @BOND 1 1 7 1 2 1 13 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 11 ar 7 4 5 ar 8 4 8 ar 9 5 14 1 10 5 6 ar 11 6 7 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 1 @MOLECULE FDBF01190_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4606 2 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2117 3 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0844 4 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0179 5 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0063 6 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0577 7 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2248 8 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0015 9 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 10 C7 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 11 C8 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0192 12 C9 5.8260 -2.0430 0.1220 C.3 1 UNK 0.0212 13 C10 4.8650 -0.8620 0.1490 C.3 1 UNK 0.2026 14 H 6.8570 -1.7330 0.3470 H 1 UNK 0.0350 @BOND 1 1 7 1 2 1 13 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 11 ar 7 4 5 ar 8 4 8 ar 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 14 1 @MOLECULE FDBF01192_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8650 -0.8620 0.1490 C.3 1 UNK 0.1822 2 C1 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.1388 3 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2117 4 C2 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0845 5 C3 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0223 6 C4 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0611 7 C5 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0623 8 C6 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2247 9 C7 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0016 10 C8 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 11 C9 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 12 C10 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0192 13 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4648 14 O1 -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2684 15 C11 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2650 16 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.1998 17 H 5.5590 -1.7160 0.1300 H 1 UNK 0.0812 @BOND 1 1 13 1 2 1 17 1 3 2 16 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 12 ar 8 5 6 ar 9 5 9 ar 10 6 15 1 11 6 7 ar 12 7 8 ar 13 8 13 1 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 14 15 2 18 15 16 am @MOLECULE FDBF01192_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8650 -0.8620 0.1490 C.3 1 UNK 0.2542 2 C1 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.0899 3 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2117 4 C2 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0845 5 C3 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0223 6 C4 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0611 7 C5 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0623 8 C6 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2251 9 C7 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0016 10 C8 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 11 C9 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 12 C10 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0192 13 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4561 14 O1 -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2684 15 C11 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2647 16 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.2063 17 H -3.7270 -1.1000 0.4890 H 1 UNK 0.0558 @BOND 1 1 13 1 2 2 16 1 3 2 17 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 12 ar 8 5 6 ar 9 5 9 ar 10 6 15 1 11 6 7 ar 12 7 8 ar 13 8 13 1 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 14 15 2 18 15 16 am @MOLECULE FDBF01193_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8650 -0.8620 0.1490 C.3 1 UNK 0.1822 2 C1 -4.0130 -0.8620 0.6870 C.3 1 UNK 0.0253 3 C2 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.1155 4 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2117 5 C3 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0845 6 C4 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0223 7 C5 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0611 8 C6 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0623 9 C7 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2247 10 C8 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0016 11 C9 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 12 C10 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 13 C11 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0192 14 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4648 15 O1 -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2684 16 C12 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2650 17 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.2017 18 H 5.5590 -1.7160 0.1300 H 1 UNK 0.0812 @BOND 1 1 14 1 2 1 18 1 3 2 3 1 4 3 17 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 13 ar 9 6 7 ar 10 6 10 ar 11 7 16 1 12 7 8 ar 13 8 9 ar 14 9 14 1 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 15 16 2 19 16 17 am @MOLECULE FDBF01193_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8650 -0.8620 0.1490 C.3 1 UNK 0.2542 2 C1 -4.0130 -0.8620 0.6870 C.3 1 UNK -0.0029 3 C2 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.1110 4 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2117 5 C3 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0845 6 C4 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0223 7 C5 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0611 8 C6 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0623 9 C7 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2251 10 C8 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0016 11 C9 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 12 C10 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 13 C11 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0192 14 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4561 15 O1 -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2684 16 C12 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2650 17 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.2020 18 H -5.0210 -1.2770 0.5370 H 1 UNK 0.0330 @BOND 1 1 14 1 2 2 3 1 3 2 18 1 4 3 17 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 13 ar 9 6 7 ar 10 6 10 ar 11 7 16 1 12 7 8 ar 13 8 9 ar 14 9 14 1 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 15 16 2 19 16 17 am @MOLECULE FDBF01194_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8260 -2.0430 0.1220 C.3 1 UNK 0.0212 2 C1 4.8650 -0.8620 0.1490 C.3 1 UNK 0.2026 3 C2 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.1388 4 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2117 5 C3 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0845 6 C4 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0223 7 C5 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0611 8 C6 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0623 9 C7 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2250 10 C8 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0016 11 C9 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 12 C10 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 13 C11 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0192 14 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4606 15 O1 -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2684 16 C12 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2650 17 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.1998 18 H 6.8570 -1.7330 0.3470 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 18 1 3 2 14 1 4 3 17 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 13 ar 9 6 7 ar 10 6 10 ar 11 7 16 1 12 7 8 ar 13 8 9 ar 14 9 14 1 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 15 16 2 19 16 17 am @MOLECULE FDBF01194_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8260 -2.0430 0.1220 C.3 1 UNK 0.0512 2 C1 4.8650 -0.8620 0.1490 C.3 1 UNK 0.2072 3 C2 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.0899 4 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2117 5 C3 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0845 6 C4 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0223 7 C5 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0611 8 C6 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0623 9 C7 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2250 10 C8 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0016 11 C9 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 12 C10 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 13 C11 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0192 14 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.4602 15 O1 -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2684 16 C12 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.2647 17 N1 -1.6490 -1.1760 0.1340 N.am 1 UNK -0.2063 18 H -3.7270 -1.1000 0.4890 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 14 1 3 3 17 1 4 3 18 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 13 ar 9 6 7 ar 10 6 10 ar 11 7 16 1 12 7 8 ar 13 8 9 ar 14 9 14 1 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 15 16 2 19 16 17 am @MOLECULE FDBF01198_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK -0.0445 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK -0.0001 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0420 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0082 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0000 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK -0.0083 7 C6 6.2420 -0.1930 2.0410 C.1 1 UNK -0.0512 8 C7 6.7360 0.1420 3.0830 C.1 1 UNK -0.0092 9 H 2.7650 -0.2560 -0.9840 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 7 8 3 @MOLECULE FDBF01199_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 2 C -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0877 3 C1 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0365 4 C2 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0021 5 C3 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0058 6 C4 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1895 7 C5 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0606 8 C6 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1021 9 N1 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2224 10 C7 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1989 11 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.2872 12 H -2.2870 -1.2760 -0.8960 H 1 UNK 0.0662 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 12 1 9 5 6 ar 10 6 11 1 11 6 7 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF01199_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 2 C -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0871 3 C1 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0277 4 C2 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0057 5 C3 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.0422 6 C4 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1972 7 C5 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0612 8 C6 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.0399 9 N1 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2324 10 C7 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1982 11 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.2865 12 H 2.3140 0.0900 -0.9780 H 1 UNK 0.0837 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 11 1 10 6 7 ar 11 8 12 1 12 8 9 ar 13 9 10 ar @MOLECULE FDBF01199_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 2 C -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0876 3 C1 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0371 4 C2 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0062 5 C3 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.0368 6 C4 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1352 7 C5 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0558 8 C6 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1021 9 N1 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2224 10 C7 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1989 11 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.5055 12 H -4.2240 1.5380 0.4450 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 11 1 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF01199_H_4 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9500 -2.5340 -0.2450 O.3 1 UNK -0.5055 2 N 1.6130 -3.8700 -0.4120 N.ar 1 UNK -0.2238 3 C 0.6920 -2.8910 -0.4320 C.ar 1 UNK 0.0876 4 C1 -0.6650 -3.1880 -0.3300 C.ar 1 UNK 0.0558 5 C2 -1.6370 -2.1840 -0.3490 C.ar 1 UNK 0.1352 6 C3 -1.2600 -0.8510 -0.4720 C.ar 1 UNK 0.0368 7 C4 0.0880 -0.5250 -0.5750 C.ar 1 UNK 0.0062 8 C5 1.0600 -1.5410 -0.5560 C.ar 1 UNK 0.0371 9 C6 2.4250 -1.2840 -0.6550 C.ar 1 UNK 0.1021 10 N1 3.3730 -2.2390 -0.6380 N.ar 1 UNK -0.2224 11 C7 2.9040 -3.4910 -0.5170 C.ar 1 UNK 0.1989 12 H -3.2530 -3.0710 0.6660 H 1 UNK 0.2922 @BOND 1 1 5 1 2 1 12 1 3 2 11 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01200_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0715 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0082 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK -0.0438 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0082 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0007 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0165 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1941 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0858 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0511 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0043 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.0002 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.0015 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0192 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1549 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 H 6.1070 -0.2850 1.7560 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 18 1 7 4 5 ar 8 5 6 ar 9 7 15 1 10 8 9 ar 11 8 17 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF01200_H_2 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0721 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0166 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0013 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0001 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0013 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0858 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0505 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0040 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0449 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK -0.0068 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0186 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1548 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 H -2.2870 -1.2760 -0.8960 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 15 1 9 8 9 ar 10 8 17 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 18 1 17 12 13 ar 18 13 14 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF01200_H_3 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0721 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0166 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0013 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0001 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0013 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0852 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0510 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0037 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0081 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK -0.0436 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0109 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1549 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 H -3.5220 0.8260 -0.2900 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 15 1 9 8 9 ar 10 8 17 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 13 ar 17 13 18 1 18 13 14 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF01201_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0617 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0241 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0438 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0083 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0019 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0158 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.2653 8 C6 6.2420 -0.1930 2.0410 C.1 1 UNK -0.0512 9 C7 6.7360 0.1420 3.0830 C.1 1 UNK -0.0092 10 H 1.8980 0.7260 -0.7910 H 1 UNK 0.1700 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 7 10 1 10 8 9 3 @MOLECULE FDBF01202_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0715 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0082 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK -0.0438 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0082 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0007 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0165 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1941 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0860 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0542 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0464 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.1959 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.0436 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0225 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1550 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.2866 19 H 6.1070 -0.2850 1.7560 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 19 1 7 4 5 ar 8 5 6 ar 9 7 15 1 10 8 9 ar 11 8 17 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 18 1 18 12 13 ar 19 13 14 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF01202_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0721 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0166 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0013 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0001 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0013 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0854 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0542 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0457 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.1881 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK -0.0045 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0141 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1550 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.2872 19 H -3.5220 0.8260 -0.2900 H 1 UNK 0.0663 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 15 1 9 8 9 ar 10 8 17 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 18 1 17 12 13 ar 18 13 19 1 19 13 14 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF01202_H_3 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0721 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0166 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0013 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0001 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0013 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0860 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0541 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0410 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.1339 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.0382 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0224 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1550 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.5055 19 H -2.1670 -2.3500 -0.2860 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 15 1 9 8 9 ar 10 8 17 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 18 1 17 12 13 ar 18 13 14 ar 19 15 16 ar 20 16 17 ar 21 18 19 1 @MOLECULE FDBF01203_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 2 C -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0875 3 C1 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0365 4 C2 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0023 5 C3 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0108 6 C4 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1322 7 C5 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0554 8 C6 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1021 9 N1 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2224 10 C7 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1989 11 C8 -5.6540 1.1760 1.1900 C.3 1 UNK 0.0512 12 C9 -4.3550 1.7490 0.6560 C.3 1 UNK 0.2055 13 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.4760 14 H -2.2870 -1.2760 -0.8960 H 1 UNK 0.0661 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 14 1 9 5 6 ar 10 6 13 1 11 6 7 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 15 12 13 1 @MOLECULE FDBF01203_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 2 C -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0869 3 C1 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0277 4 C2 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0055 5 C3 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.0370 6 C4 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1401 7 C5 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0561 8 C6 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.0399 9 N1 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2324 10 C7 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1982 11 C8 -5.6540 1.1760 1.1900 C.3 1 UNK 0.0512 12 C9 -4.3550 1.7490 0.6560 C.3 1 UNK 0.2055 13 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.4754 14 H 2.3140 0.0900 -0.9780 H 1 UNK 0.0837 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 13 1 10 6 7 ar 11 8 14 1 12 8 9 ar 13 9 10 ar 14 11 12 1 15 12 13 1 @MOLECULE FDBF01203_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 2 C -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0876 3 C1 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0371 4 C2 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0062 5 C3 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.0370 6 C4 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1400 7 C5 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0561 8 C6 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1021 9 N1 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2224 10 C7 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.1989 11 C8 -5.6540 1.1760 1.1900 C.3 1 UNK 0.0211 12 C9 -4.3550 1.7490 0.6560 C.3 1 UNK 0.2009 13 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.4758 14 H -6.3500 1.0240 0.3530 H 1 UNK 0.0350 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 13 1 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 11 14 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF01204_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0715 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0082 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK -0.0438 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0082 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0007 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0165 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1941 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0890 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0513 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0076 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.0422 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1973 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0612 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1549 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.2865 19 H 6.1070 -0.2850 1.7560 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 19 1 7 4 5 ar 8 5 6 ar 9 7 15 1 10 8 9 ar 11 8 17 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 13 ar 18 13 18 1 19 13 14 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF01204_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0721 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0166 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0013 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0001 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0013 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0889 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0507 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0008 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0058 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1895 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0606 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1548 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.2872 19 H -2.2870 -1.2760 -0.8960 H 1 UNK 0.0662 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 15 1 9 8 9 ar 10 8 17 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 19 1 17 12 13 ar 18 13 18 1 19 13 14 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF01204_H_3 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0721 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0166 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0013 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0001 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0013 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0888 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0513 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0074 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.0368 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1352 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0558 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1549 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.5055 19 H -4.2240 1.5380 0.4450 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 15 1 9 8 9 ar 10 8 17 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 13 ar 17 13 18 1 18 13 14 ar 19 15 16 ar 20 16 17 ar 21 18 19 1 @MOLECULE FDBF01205_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0727 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0248 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0439 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0084 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0020 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0854 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0542 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0457 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.1881 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK -0.0045 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0141 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1550 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 C14 6.2420 -0.1930 2.0410 C.1 1 UNK -0.0512 19 C15 6.7360 0.1420 3.0830 C.1 1 UNK -0.0092 20 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.2872 21 H -3.5220 0.8260 -0.2900 H 1 UNK 0.0663 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 18 1 7 4 5 ar 8 5 6 ar 9 7 15 1 10 8 9 ar 11 8 17 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 20 1 18 12 13 ar 19 13 21 1 20 13 14 ar 21 15 16 ar 22 16 17 ar 23 18 19 3 @MOLECULE FDBF01205_H_2 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0727 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0248 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0439 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0084 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0020 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0860 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0541 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0410 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.1339 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.0382 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0224 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1550 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 C14 6.2420 -0.1930 2.0410 C.1 1 UNK -0.0512 19 C15 6.7360 0.1420 3.0830 C.1 1 UNK -0.0092 20 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.5055 21 H -2.1670 -2.3500 -0.2860 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 18 1 7 4 5 ar 8 5 6 ar 9 7 15 1 10 8 9 ar 11 8 17 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 20 1 18 12 13 ar 19 13 14 ar 20 15 16 ar 21 16 17 ar 22 18 19 3 23 20 21 1 @MOLECULE FDBF01206_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3550 1.7490 0.6560 C.3 1 UNK 0.1805 2 C1 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0721 3 C2 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0166 4 C3 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0013 5 C4 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0001 6 C5 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0013 7 C6 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 8 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 9 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 10 C7 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0888 11 C8 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0513 12 C9 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0075 13 C10 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.0371 14 C11 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1396 15 C12 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0561 16 C13 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1549 17 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 18 C14 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 19 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.4799 20 H -5.2970 1.3330 1.0440 H 1 UNK 0.0811 @BOND 1 1 19 1 2 1 20 1 3 2 7 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 16 1 11 9 10 ar 12 9 18 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 11 16 ar 17 12 13 ar 18 13 14 ar 19 14 19 1 20 14 15 ar 21 16 17 ar 22 17 18 ar @MOLECULE FDBF01206_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3550 1.7490 0.6560 C.3 1 UNK 0.2525 2 C1 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0715 3 C2 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0082 4 C3 5.6540 -0.5920 0.8020 C.ar 1 UNK -0.0438 5 C4 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0082 6 C5 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0007 7 C6 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0165 8 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1941 9 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 10 C7 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0888 11 C8 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0513 12 C9 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0075 13 C10 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.0371 14 C11 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1402 15 C12 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0561 16 C13 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1549 17 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 18 C14 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 19 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.4714 20 H 6.1070 -0.2850 1.7560 H 1 UNK 0.0630 @BOND 1 1 19 1 2 2 7 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 20 1 8 5 6 ar 9 6 7 ar 10 8 16 1 11 9 10 ar 12 9 18 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 11 16 ar 17 12 13 ar 18 13 14 ar 19 14 19 1 20 14 15 ar 21 16 17 ar 22 17 18 ar @MOLECULE FDBF01206_H_3 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3550 1.7490 0.6560 C.3 1 UNK 0.2524 2 C1 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0721 3 C2 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0166 4 C3 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0013 5 C4 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0001 6 C5 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0013 7 C6 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 8 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 9 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 10 C7 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0888 11 C8 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0507 12 C9 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0010 13 C10 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0108 14 C11 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1324 15 C12 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0555 16 C13 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1548 17 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 18 C14 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 19 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.4720 20 H -2.2870 -1.2760 -0.8960 H 1 UNK 0.0661 @BOND 1 1 19 1 2 2 7 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 16 1 10 9 10 ar 11 9 18 ar 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 20 1 18 13 14 ar 19 14 19 1 20 14 15 ar 21 16 17 ar 22 17 18 ar @MOLECULE FDBF01207_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0727 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0248 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0439 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0084 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0020 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0889 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0507 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK -0.0008 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK -0.0058 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1895 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0606 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1548 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 C14 6.2420 -0.1930 2.0410 C.1 1 UNK -0.0512 19 C15 6.7360 0.1420 3.0830 C.1 1 UNK -0.0092 20 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.2872 21 H -2.2870 -1.2760 -0.8960 H 1 UNK 0.0662 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 18 1 7 4 5 ar 8 5 6 ar 9 7 15 1 10 8 9 ar 11 8 17 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 21 1 18 12 13 ar 19 13 20 1 20 13 14 ar 21 15 16 ar 22 16 17 ar 23 18 19 3 @MOLECULE FDBF01207_H_2 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0727 2 C1 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0248 3 C2 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0439 4 C3 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0084 5 C4 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0020 6 C5 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 7 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 8 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2238 9 C6 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0888 10 C7 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0513 11 C8 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0074 12 C9 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.0368 13 C10 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.1352 14 C11 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0558 15 C12 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1549 16 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 17 C13 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 18 C14 6.2420 -0.1930 2.0410 C.1 1 UNK -0.0512 19 C15 6.7360 0.1420 3.0830 C.1 1 UNK -0.0092 20 O -3.7830 0.8250 -0.2670 O.3 1 UNK -0.5055 21 H -4.2240 1.5380 0.4450 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 18 1 7 4 5 ar 8 5 6 ar 9 7 15 1 10 8 9 ar 11 8 17 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 13 ar 18 13 20 1 19 13 14 ar 20 15 16 ar 21 16 17 ar 22 18 19 3 23 20 21 1 @MOLECULE FDBF01208_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0930 -2.6030 -0.0930 C.3 1 UNK 0.1805 2 C1 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0721 3 C2 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0166 4 C3 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0013 5 C4 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0001 6 C5 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0013 7 C6 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 8 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 9 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 10 C7 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0860 11 C8 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0541 12 C9 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0412 13 C10 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.1383 14 C11 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.0384 15 C12 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0224 16 C13 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1550 17 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 18 C14 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 19 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.4799 20 H -2.9880 -3.2300 0.0360 H 1 UNK 0.0811 @BOND 1 1 19 1 2 1 20 1 3 2 7 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 16 1 11 9 10 ar 12 9 18 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 11 16 ar 17 12 13 ar 18 13 19 1 19 13 14 ar 20 14 15 ar 21 16 17 ar 22 17 18 ar @MOLECULE FDBF01208_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0930 -2.6030 -0.0930 C.3 1 UNK 0.2525 2 C1 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0715 3 C2 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0082 4 C3 5.6540 -0.5920 0.8020 C.ar 1 UNK -0.0438 5 C4 6.3770 -1.3880 -0.0880 C.ar 1 UNK -0.0082 6 C5 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0007 7 C6 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0165 8 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1941 9 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 10 C7 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0860 11 C8 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0541 12 C9 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0412 13 C10 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.1389 14 C11 -2.4260 0.8280 -0.3860 C.ar 1 UNK 0.0384 15 C12 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0224 16 C13 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1550 17 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 18 C14 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 19 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.4714 20 H 6.1070 -0.2850 1.7560 H 1 UNK 0.0630 @BOND 1 1 19 1 2 2 7 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 20 1 8 5 6 ar 9 6 7 ar 10 8 16 1 11 9 10 ar 12 9 18 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 11 16 ar 17 12 13 ar 18 13 19 1 19 13 14 ar 20 14 15 ar 21 16 17 ar 22 17 18 ar @MOLECULE FDBF01208_H_3 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0930 -2.6030 -0.0930 C.3 1 UNK 0.2524 2 C1 3.7860 -0.5760 -0.7300 C.ar 1 UNK 0.0721 3 C2 4.3590 -0.1860 0.4810 C.ar 1 UNK 0.0166 4 C3 5.6540 -0.5920 0.8020 C.ar 1 UNK 0.0013 5 C4 6.3770 -1.3880 -0.0880 C.ar 1 UNK 0.0001 6 C5 5.8030 -1.7780 -1.2980 C.ar 1 UNK 0.0013 7 C6 4.5080 -1.3720 -1.6190 C.ar 1 UNK 0.0166 8 N 2.4830 -0.1680 -1.0540 N.pl3 1 UNK -0.1940 9 N1 0.3260 3.2230 -0.0630 N.ar 1 UNK -0.2239 10 C7 -0.3340 2.0710 -0.2760 C.ar 1 UNK 0.0854 11 C8 0.3440 0.8890 -0.6150 C.ar 1 UNK 0.0540 12 C9 -0.3570 -0.3090 -0.8360 C.ar 1 UNK 0.0406 13 C10 -1.7430 -0.3360 -0.7210 C.ar 1 UNK 0.1311 14 C11 -2.4260 0.8280 -0.3860 C.ar 1 UNK -0.0094 15 C12 -1.7220 2.0160 -0.1670 C.ar 1 UNK 0.0139 16 C13 1.7300 0.9840 -0.7150 C.ar 1 UNK 0.1550 17 N2 2.4220 2.1200 -0.5080 N.ar 1 UNK -0.2072 18 C14 1.6680 3.1850 -0.1900 C.ar 1 UNK 0.2001 19 O -2.4160 -1.4990 -0.9370 O.3 1 UNK -0.4720 20 H -3.5220 0.8260 -0.2900 H 1 UNK 0.0661 @BOND 1 1 19 1 2 2 7 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 16 1 10 9 10 ar 11 9 18 ar 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 19 1 18 13 14 ar 19 14 20 1 20 14 15 ar 21 16 17 ar 22 17 18 ar @MOLECULE FDBF01210_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3920 -0.0900 -0.1920 N.3 1 UNK -0.1999 2 P -0.8720 0.4650 0.7310 P.3 1 UNK 0.3644 3 O -1.7990 -0.8390 1.0570 O.3 1 UNK -0.2910 4 C -2.5110 -1.4540 -0.0130 C.3 1 UNK 0.1532 5 C1 -3.3860 -0.4340 -0.7390 C.3 1 UNK 0.0520 6 C2 -2.5650 0.7180 -1.3180 C.3 1 UNK 0.1021 7 N1 -1.8290 1.4090 -0.2570 N.3 1 UNK -0.1328 8 O1 -0.4510 1.1310 2.0190 O.2 1 UNK -0.2527 9 C3 1.2040 -1.1600 0.3850 C.3 1 UNK 0.0558 10 C4 1.2590 0.9220 -0.7900 C.3 1 UNK 0.0990 11 H 1.8310 -1.6170 -0.3940 H 1 UNK 0.0500 @BOND 1 1 10 1 2 1 9 1 3 1 2 1 4 2 7 1 5 2 3 1 6 2 8 2 7 3 4 1 8 4 5 1 9 5 6 1 10 6 7 1 11 9 11 1 @MOLECULE FDBF01212_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.2420 2.7410 -0.4540 Cl 1 UNK -0.1122 2 C 2.1950 1.4940 0.2630 C.3 1 UNK 0.1126 3 N 0.3920 -0.0900 -0.1920 N.3 1 UNK -0.2000 4 P -0.8720 0.4650 0.7310 P.3 1 UNK 0.3644 5 O -1.7990 -0.8390 1.0570 O.3 1 UNK -0.2910 6 C1 -2.5110 -1.4540 -0.0130 C.3 1 UNK 0.1532 7 C2 -3.3860 -0.4340 -0.7390 C.3 1 UNK 0.0520 8 C3 -2.5650 0.7180 -1.3180 C.3 1 UNK 0.1021 9 N1 -1.8290 1.4090 -0.2570 N.3 1 UNK -0.1328 10 O1 -0.4510 1.1310 2.0190 O.2 1 UNK -0.2527 11 C4 1.2040 -1.1600 0.3850 C.3 1 UNK 0.0558 12 C5 1.2590 0.9220 -0.7900 C.3 1 UNK 0.0987 13 H 1.8310 -1.6170 -0.3940 H 1 UNK 0.0500 @BOND 1 1 2 1 2 2 12 1 3 3 12 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 4 10 2 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 13 1 @MOLECULE FDBF01214_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.3320 1.3310 0.5530 C.3 1 UNK 0.1468 2 O 15.5200 0.4180 0.0450 O.3 1 UNK -0.3492 3 C1 16.4820 0.1350 -0.9730 C.3 1 UNK 0.1742 4 C2 14.3660 1.0230 -0.5450 C.3 1 UNK 0.1656 5 O1 11.0070 1.9110 1.8920 O.2 1 UNK -0.2778 6 C3 11.0940 2.2110 0.7130 C.2 1 UNK 0.2196 7 N 12.1840 1.9840 -0.0450 N.am 1 UNK -0.2061 8 H 10.2440 2.6950 0.2090 H 1 UNK 0.1269 @BOND 1 1 4 1 2 1 7 1 3 2 3 1 4 2 4 1 5 5 6 2 6 6 7 am 7 6 8 1 @MOLECULE FDBF01215_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0650 6.2190 1.5860 C.3 1 UNK 0.0609 2 C1 -0.1180 4.7940 -0.2410 C.3 1 UNK 0.1656 3 O -1.0620 4.8770 -1.3110 O.3 1 UNK -0.3492 4 C2 -1.9000 3.7180 -1.2970 C.3 1 UNK 0.1742 5 O1 3.2800 7.1710 -0.4230 O.2 1 UNK -0.2737 6 C3 3.0200 6.4680 0.5390 C.2 1 UNK 0.2372 7 N 1.8280 5.8730 0.7380 N.am 1 UNK -0.2030 8 C4 0.7830 6.0420 -0.2540 C.3 1 UNK 0.1471 9 H 4.6480 5.3340 1.2900 H 1 UNK 0.0410 @BOND 1 1 6 1 2 1 9 1 3 2 3 1 4 2 8 1 5 3 4 1 6 5 6 2 7 6 7 am 8 7 8 1 @MOLECULE FDBF01215_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5570 1.2600 0.9090 C.3 1 UNK 0.1595 2 C1 -1.8060 -0.1720 0.4470 C.3 1 UNK 0.1032 3 O -4.5370 -0.6520 1.3060 O.2 1 UNK -0.2733 4 C2 -4.2510 -0.5030 0.1210 C.2 1 UNK 0.2416 5 N -2.9790 -0.2710 -0.3820 N.am 1 UNK -0.2089 6 C3 -5.2990 -0.5340 -0.9590 C.3 1 UNK 0.0964 7 O1 -1.3290 2.1070 -0.2120 O.3 1 UNK -0.3496 8 C4 -1.1290 3.4550 0.1880 C.3 1 UNK 0.1742 9 H -0.9520 -0.5770 -0.1170 H 1 UNK 0.0569 @BOND 1 1 7 1 2 1 2 1 3 2 5 1 4 2 9 1 5 3 4 2 6 4 6 1 7 4 5 am 8 7 8 1 @MOLECULE FDBF01216_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0650 6.2190 1.5860 C.3 1 UNK 0.1753 2 C1 -0.1180 4.7940 -0.2410 C.3 1 UNK -0.0029 3 O 3.2800 7.1710 -0.4230 O.2 1 UNK -0.2718 4 C2 3.0200 6.4680 0.5390 C.2 1 UNK 0.2591 5 N 1.8280 5.8730 0.7380 N.am 1 UNK -0.2046 6 C3 5.0700 4.1590 2.3480 C.3 1 UNK 0.1080 7 N1 4.8430 5.0370 1.1900 N.3 1 UNK -0.2070 8 C4 0.7830 6.0420 -0.2540 C.3 1 UNK 0.1107 9 H -0.8440 4.8580 -1.0650 H 1 UNK 0.0330 @BOND 1 1 4 1 2 1 7 1 3 2 9 1 4 2 8 1 5 3 4 2 6 4 5 am 7 5 8 1 8 6 7 1 @MOLECULE FDBF01216_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0650 6.2190 1.5860 C.3 1 UNK 0.1750 2 C1 -0.1180 4.7940 -0.2410 C.3 1 UNK 0.0252 3 O 3.2800 7.1710 -0.4230 O.2 1 UNK -0.2718 4 C2 3.0200 6.4680 0.5390 C.2 1 UNK 0.2591 5 N 1.8280 5.8730 0.7380 N.am 1 UNK -0.2042 6 C3 5.0700 4.1590 2.3480 C.3 1 UNK 0.0635 7 N1 4.8430 5.0370 1.1900 N.3 1 UNK -0.2131 8 C4 0.7830 6.0420 -0.2540 C.3 1 UNK 0.1152 9 H 5.4570 3.1810 2.0250 H 1 UNK 0.0510 @BOND 1 1 4 1 2 1 7 1 3 2 8 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 6 9 1 @MOLECULE FDBF01216_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0650 6.2190 1.5860 C.3 1 UNK 0.1567 2 C1 -0.1180 4.7940 -0.2410 C.3 1 UNK 0.0252 3 O 3.2800 7.1710 -0.4230 O.2 1 UNK -0.2718 4 C2 3.0200 6.4680 0.5390 C.2 1 UNK 0.2575 5 N 1.8280 5.8730 0.7380 N.am 1 UNK -0.2043 6 C3 5.0700 4.1590 2.3480 C.3 1 UNK 0.0863 7 N1 4.8430 5.0370 1.1900 N.3 1 UNK -0.2886 8 C4 0.7830 6.0420 -0.2540 C.3 1 UNK 0.1152 9 H 5.7960 5.3430 0.7330 H 1 UNK 0.1237 @BOND 1 1 4 1 2 1 7 1 3 2 8 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 7 9 1 @MOLECULE FDBF01218_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0493 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0341 3 C2 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0300 4 C3 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0081 5 C4 5.6170 0.2830 -0.9940 C.ar 1 UNK -0.0006 6 C5 5.6510 -1.1140 -0.9860 C.ar 1 UNK -0.0000 7 C6 4.7380 -1.8370 -0.2150 C.ar 1 UNK -0.0000 8 C7 3.8000 -1.1500 0.5640 C.ar 1 UNK -0.0000 9 C8 3.7720 0.2460 0.5620 C.ar 1 UNK -0.0006 10 H 5.5940 2.9970 -0.1510 H 1 UNK 0.0627 @BOND 1 1 2 2 2 1 4 1 3 1 10 1 4 2 3 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01218_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0125 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0669 3 C2 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0219 4 C3 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0009 5 C4 5.6170 0.2830 -0.9940 C.ar 1 UNK -0.0000 6 C5 5.6510 -1.1140 -0.9860 C.ar 1 UNK -0.0000 7 C6 4.7380 -1.8370 -0.2150 C.ar 1 UNK -0.0000 8 C7 3.8000 -1.1500 0.5640 C.ar 1 UNK -0.0000 9 C8 3.7720 0.2460 0.5620 C.ar 1 UNK -0.0000 10 H 2.5060 2.6500 -0.5680 H 1 UNK 0.0585 @BOND 1 1 2 2 2 1 4 1 3 2 10 1 4 2 3 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01218_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0046 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0258 3 C2 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0307 4 C3 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0004 5 C4 5.6170 0.2830 -0.9940 C.ar 1 UNK -0.0006 6 C5 5.6510 -1.1140 -0.9860 C.ar 1 UNK -0.0083 7 C6 4.7380 -1.8370 -0.2150 C.ar 1 UNK -0.0451 8 C7 3.8000 -1.1500 0.5640 C.ar 1 UNK -0.0083 9 C8 3.7720 0.2460 0.5620 C.ar 1 UNK -0.0006 10 H 4.7690 -2.9370 -0.2290 H 1 UNK 0.0630 @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01218_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0493 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0341 3 C2 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0300 4 C3 5.9600 3.1920 -0.1100 C.ar 1 UNK -0.0081 5 C4 6.1230 4.5450 -0.4240 C.ar 1 UNK -0.0006 6 C5 7.3600 5.1750 -0.2630 C.ar 1 UNK -0.0000 7 C6 8.4560 4.4490 0.2080 C.ar 1 UNK -0.0000 8 C7 8.3090 3.0940 0.5130 C.ar 1 UNK -0.0000 9 C8 7.0670 2.4740 0.3520 C.ar 1 UNK -0.0006 10 H 4.6570 1.3820 -0.2380 H 1 UNK 0.0627 @BOND 1 1 2 2 2 1 10 1 3 1 4 1 4 2 3 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01218_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3990 2.2290 -0.4860 C.3 1 UNK -0.0002 2 C1 5.6990 0.1800 -0.2950 C.ar 1 UNK -0.0003 3 C2 5.8210 -0.1660 1.0420 C.ar 1 UNK -0.0000 4 C3 6.9760 -0.8160 1.4780 C.ar 1 UNK -0.0000 5 C4 7.9950 -1.1100 0.5710 C.ar 1 UNK -0.0000 6 C5 7.8580 -0.7550 -0.7710 C.ar 1 UNK -0.0000 7 C6 6.7030 -0.1060 -1.2070 C.ar 1 UNK -0.0000 8 C7 3.6210 1.5310 0.0340 C.2 1 UNK -0.0307 9 C8 4.4800 0.8650 -0.7540 C.2 1 UNK -0.0049 10 H 1.4810 1.8270 -0.0320 H 1 UNK 0.0361 @BOND 1 1 10 1 2 1 8 1 3 2 7 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 @MOLECULE FDBF01218_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9490 -1.5170 0.4320 C.3 1 UNK 0.0219 2 C1 -0.2410 0.7110 -0.0260 C.ar 1 UNK -0.0009 3 C2 -0.9540 0.9640 1.1190 C.ar 1 UNK -0.0000 4 C3 -2.2980 1.3170 0.9970 C.ar 1 UNK -0.0000 5 C4 -2.8840 1.4060 -0.2650 C.ar 1 UNK -0.0000 6 C5 -2.1270 1.1420 -1.4060 C.ar 1 UNK -0.0000 7 C6 -0.7830 0.7880 -1.2840 C.ar 1 UNK -0.0000 8 C7 1.5320 -0.9980 0.2290 C.2 1 UNK -0.0669 9 C8 1.2050 0.3320 0.1050 C.2 1 UNK -0.0125 10 H 0.7740 -1.7960 0.2290 H 1 UNK 0.0585 @BOND 1 1 8 1 2 2 7 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 8 10 1 @MOLECULE FDBF01218_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9490 -1.5170 0.4320 C.3 1 UNK 0.0300 2 C1 -0.2410 0.7110 -0.0260 C.ar 1 UNK -0.0081 3 C2 -0.9540 0.9640 1.1190 C.ar 1 UNK -0.0006 4 C3 -2.2980 1.3170 0.9970 C.ar 1 UNK -0.0000 5 C4 -2.8840 1.4060 -0.2650 C.ar 1 UNK -0.0000 6 C5 -2.1270 1.1420 -1.4060 C.ar 1 UNK -0.0000 7 C6 -0.7830 0.7880 -1.2840 C.ar 1 UNK -0.0006 8 C7 1.5320 -0.9980 0.2290 C.2 1 UNK -0.0341 9 C8 1.2050 0.3320 0.1050 C.2 1 UNK -0.0493 10 H 1.9870 1.1050 0.1050 H 1 UNK 0.0627 @BOND 1 1 8 1 2 2 7 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 1 @MOLECULE FDBF01218_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2400 1.3540 0.1050 C.ar 1 UNK -0.0003 2 C1 2.6500 1.9320 1.3060 C.ar 1 UNK -0.0000 3 C2 3.6420 2.9120 1.3060 C.ar 1 UNK -0.0000 4 C3 4.2250 3.3130 0.1050 C.ar 1 UNK -0.0000 5 C4 3.8150 2.7360 -1.0970 C.ar 1 UNK -0.0000 6 C5 2.8220 1.7560 -1.0970 C.ar 1 UNK -0.0000 7 C6 2.9490 -1.5170 0.4320 C.3 1 UNK -0.0002 8 C7 1.5320 -0.9980 0.2290 C.2 1 UNK -0.0307 9 C8 1.2050 0.3320 0.1050 C.2 1 UNK -0.0049 10 H 3.4560 -1.7240 -0.5220 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 2 @MOLECULE FDBF01219_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0571 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0302 3 C2 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0304 4 C3 2.1430 2.4620 -0.6350 C.ar 1 UNK -0.0045 5 C4 2.0570 1.2670 -1.3560 C.ar 1 UNK -0.0003 6 C5 0.8230 0.6440 -1.5600 C.ar 1 UNK -0.0000 7 C6 -0.3420 1.2250 -1.0540 C.ar 1 UNK -0.0000 8 C7 -0.2680 2.4300 -0.3510 C.ar 1 UNK -0.0000 9 C8 0.9700 3.0440 -0.1460 C.ar 1 UNK -0.0003 10 H 4.6570 1.3820 -0.2380 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 10 1 3 2 4 1 4 2 3 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01219_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0571 2 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0302 3 C2 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0304 4 C3 2.1430 2.4620 -0.6350 C.ar 1 UNK -0.0045 5 C4 2.0570 1.2670 -1.3560 C.ar 1 UNK -0.0003 6 C5 0.8230 0.6440 -1.5600 C.ar 1 UNK -0.0000 7 C6 -0.3420 1.2250 -1.0540 C.ar 1 UNK -0.0000 8 C7 -0.2680 2.4300 -0.3510 C.ar 1 UNK -0.0000 9 C8 0.9700 3.0440 -0.1460 C.ar 1 UNK -0.0003 10 H 5.5940 2.9970 -0.1510 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 10 1 3 2 4 1 4 2 3 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01219_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5090 -2.0740 0.2290 C.ar 1 UNK -0.0043 2 C1 0.1420 -2.6470 -0.9730 C.ar 1 UNK -0.0003 3 C2 -0.8180 -3.6580 -0.9730 C.ar 1 UNK -0.0000 4 C3 -1.3920 -4.0760 0.2280 C.ar 1 UNK -0.0000 5 C4 -1.0040 -3.4820 1.4290 C.ar 1 UNK -0.0000 6 C5 -0.0440 -2.4700 1.4290 C.ar 1 UNK -0.0003 7 C6 2.9490 -1.5170 0.4320 C.3 1 UNK 0.0002 8 C7 1.5320 -0.9980 0.2290 C.2 1 UNK -0.0264 9 C8 1.2050 0.3320 0.1050 C.2 1 UNK -0.0049 10 H 3.4560 -1.7240 -0.5220 H 1 UNK 0.0361 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 2 @MOLECULE FDBF01219_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5090 -2.0740 0.2290 C.ar 1 UNK -0.0045 2 C1 0.1420 -2.6470 -0.9730 C.ar 1 UNK -0.0003 3 C2 -0.8180 -3.6580 -0.9730 C.ar 1 UNK -0.0000 4 C3 -1.3920 -4.0760 0.2280 C.ar 1 UNK -0.0000 5 C4 -1.0040 -3.4820 1.4290 C.ar 1 UNK -0.0000 6 C5 -0.0440 -2.4700 1.4290 C.ar 1 UNK -0.0003 7 C6 2.9490 -1.5170 0.4320 C.3 1 UNK 0.0304 8 C7 1.5320 -0.9980 0.2290 C.2 1 UNK -0.0302 9 C8 1.2050 0.3320 0.1050 C.2 1 UNK -0.0571 10 H 0.1450 0.6100 0.0090 H 1 UNK 0.0621 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 2 10 9 10 1 @MOLECULE FDBF01220_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.2410 4.6950 2.2850 Cl 1 UNK -0.1133 2 C 2.9810 5.0860 1.1080 C.3 1 UNK 0.0995 3 C1 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0574 4 C2 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0337 5 C3 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0429 6 H 4.6570 1.3820 -0.2380 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 5 1 3 3 4 2 4 3 6 1 5 4 5 1 @MOLECULE FDBF01220_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.2410 4.6950 2.2850 Cl 1 UNK -0.1133 2 C 2.9810 5.0860 1.1080 C.3 1 UNK 0.0995 3 C1 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0574 4 C2 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0337 5 C3 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0429 6 H 5.5940 2.9970 -0.1510 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 5 1 3 3 4 2 4 3 6 1 5 4 5 1 @MOLECULE FDBF01220_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9490 -1.5170 0.4320 C.3 1 UNK 0.0354 2 C1 1.5320 -0.9980 0.2290 C.2 1 UNK -0.0660 3 C2 1.2050 0.3320 0.1050 C.2 1 UNK -0.0134 4 Cl 5.3070 -2.3900 -0.5970 Cl 1 UNK -0.1134 5 C3 3.6520 -1.8050 -0.8920 C.3 1 UNK 0.0989 6 H 0.7740 -1.7960 0.2290 H 1 UNK 0.0585 @BOND 1 1 5 1 2 1 2 1 3 2 3 2 4 2 6 1 5 4 5 1 @MOLECULE FDBF01221_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.5055 2 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0046 3 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0258 4 C2 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0307 5 C3 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0001 6 C4 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0031 7 C5 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0366 8 C6 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1337 9 C7 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0366 10 C8 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0031 11 H 4.0070 -3.7270 0.3780 H 1 UNK 0.2922 @BOND 1 1 8 1 2 1 11 1 3 2 3 2 4 2 5 1 5 3 4 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01221_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.2866 2 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0493 3 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0341 4 C2 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0300 5 C3 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0079 6 C4 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0027 7 C5 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0420 8 C6 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1957 9 C7 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0420 10 C8 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0027 11 H 5.5940 2.9970 -0.1510 H 1 UNK 0.0627 @BOND 1 1 8 1 2 2 3 2 3 2 5 1 4 2 11 1 5 3 4 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01221_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.2866 2 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0125 3 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0669 4 C2 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0219 5 C3 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0007 6 C4 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0033 7 C5 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0420 8 C6 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1957 9 C7 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0420 10 C8 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0033 11 H 2.5060 2.6500 -0.5680 H 1 UNK 0.0585 @BOND 1 1 8 1 2 2 3 2 3 2 5 1 4 3 11 1 5 3 4 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01221_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.2866 2 C 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0049 3 C1 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0307 4 C2 3.4160 4.6500 -0.3040 C.3 1 UNK -0.0002 5 C3 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0001 6 C4 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0033 7 C5 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0420 8 C6 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1957 9 C7 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0420 10 C8 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0033 11 H 3.1050 4.9610 0.7040 H 1 UNK 0.0361 @BOND 1 1 8 1 2 2 3 2 3 2 5 1 4 3 4 1 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01221_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9490 -1.5170 0.4320 C.3 1 UNK 0.0219 2 C1 -0.2410 0.7110 -0.0260 C.ar 1 UNK -0.0007 3 C2 -0.9540 0.9640 1.1190 C.ar 1 UNK 0.0033 4 C3 -2.2980 1.3170 0.9970 C.ar 1 UNK 0.0420 5 C4 -2.8840 1.4060 -0.2650 C.ar 1 UNK 0.1957 6 C5 -2.1270 1.1420 -1.4060 C.ar 1 UNK 0.0420 7 C6 -0.7830 0.7880 -1.2840 C.ar 1 UNK 0.0033 8 C7 1.5320 -0.9980 0.2290 C.2 1 UNK -0.0669 9 C8 1.2050 0.3320 0.1050 C.2 1 UNK -0.0125 10 O -4.1950 1.7520 -0.3840 O.3 1 UNK -0.2866 11 H 0.7740 -1.7960 0.2290 H 1 UNK 0.0585 @BOND 1 1 8 1 2 2 7 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 8 9 2 11 8 11 1 @MOLECULE FDBF01221_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9490 -1.5170 0.4320 C.3 1 UNK 0.0300 2 C1 -0.2410 0.7110 -0.0260 C.ar 1 UNK -0.0079 3 C2 -0.9540 0.9640 1.1190 C.ar 1 UNK 0.0027 4 C3 -2.2980 1.3170 0.9970 C.ar 1 UNK 0.0420 5 C4 -2.8840 1.4060 -0.2650 C.ar 1 UNK 0.1957 6 C5 -2.1270 1.1420 -1.4060 C.ar 1 UNK 0.0420 7 C6 -0.7830 0.7880 -1.2840 C.ar 1 UNK 0.0027 8 C7 1.5320 -0.9980 0.2290 C.2 1 UNK -0.0341 9 C8 1.2050 0.3320 0.1050 C.2 1 UNK -0.0493 10 O -4.1950 1.7520 -0.3840 O.3 1 UNK -0.2866 11 H 1.9870 1.1050 0.1050 H 1 UNK 0.0627 @BOND 1 1 8 1 2 2 7 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 8 9 2 11 9 11 1 @MOLECULE FDBF01222_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7740 -3.8770 0.5620 C.3 1 UNK 0.1805 2 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.4799 3 C1 4.6280 2.4820 -0.2580 C.2 1 UNK 0.0000 4 C2 3.4690 3.1500 -0.3900 C.2 1 UNK 0.0000 5 C3 4.6680 0.9690 -0.2310 C.ar 1 UNK 0.0002 6 C4 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0031 7 C5 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0369 8 C6 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1381 9 C7 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0369 10 C8 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0031 11 H 3.8820 -4.9680 0.4720 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 11 1 3 2 8 1 4 3 4 2 5 3 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01222_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7740 -3.8770 0.5620 C.3 1 UNK 0.2525 2 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.4714 3 C1 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0451 4 C2 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0089 5 C3 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0075 6 C4 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0025 7 C5 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0369 8 C6 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1387 9 C7 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0369 10 C8 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0025 11 H 5.5940 2.9970 -0.1510 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 8 1 3 3 4 2 4 3 5 1 5 3 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01222_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3180 1.0920 0.2090 C.3 1 UNK 0.2525 2 O 3.4150 1.5130 -0.8050 O.3 1 UNK -0.4714 3 C1 -1.9840 0.1900 -0.0890 C.2 1 UNK -0.0089 4 C2 -2.3780 -1.1240 0.0090 C.2 1 UNK -0.0528 5 C3 -0.5840 0.5340 -0.2750 C.ar 1 UNK -0.0004 6 C4 -0.0590 0.6500 -1.5620 C.ar 1 UNK 0.0031 7 C5 1.2850 0.9790 -1.7400 C.ar 1 UNK 0.0369 8 C6 2.0950 1.1900 -0.6300 C.ar 1 UNK 0.1387 9 C7 1.5790 1.0770 0.6560 C.ar 1 UNK 0.0369 10 C8 0.2350 0.7470 0.8340 C.ar 1 UNK 0.0031 11 H -1.6660 -1.9600 -0.0450 H 1 UNK 0.0624 @BOND 1 1 2 1 2 2 8 1 3 3 5 1 4 3 4 2 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01222_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2410 0.7110 -0.0260 C.ar 1 UNK -0.0004 2 C1 -0.9540 0.9640 1.1190 C.ar 1 UNK 0.0031 3 C2 -2.2980 1.3170 0.9970 C.ar 1 UNK 0.0369 4 C3 -2.8840 1.4060 -0.2650 C.ar 1 UNK 0.1387 5 C4 -2.1270 1.1420 -1.4060 C.ar 1 UNK 0.0369 6 C5 -0.7830 0.7880 -1.2840 C.ar 1 UNK 0.0031 7 C6 1.5320 -0.9980 0.2290 C.2 1 UNK -0.0528 8 C7 1.2050 0.3320 0.1050 C.2 1 UNK -0.0089 9 C8 -5.0640 1.3830 0.6860 C.3 1 UNK 0.2525 10 O -4.1950 1.7520 -0.3840 O.3 1 UNK -0.4714 11 H 2.5550 -1.3730 0.3750 H 1 UNK 0.0624 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 10 1 8 5 6 ar 9 7 8 2 10 7 11 1 11 9 10 1 @MOLECULE FDBF01223_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7740 -3.8770 0.5620 C.3 1 UNK 0.2009 2 C1 3.9250 -5.4040 0.4360 C.3 1 UNK 0.0211 3 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.4758 4 C2 4.6280 2.4820 -0.2580 C.2 1 UNK 0.0000 5 C3 3.4690 3.1500 -0.3900 C.2 1 UNK 0.0000 6 C4 4.6680 0.9690 -0.2310 C.ar 1 UNK 0.0002 7 C5 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0031 8 C6 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0369 9 C7 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1385 10 C8 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0369 11 C9 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0031 12 H 3.1130 -5.9070 0.9820 H 1 UNK 0.0350 @BOND 1 1 3 1 2 1 2 1 3 2 12 1 4 3 9 1 5 4 5 2 6 4 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01223_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7740 -3.8770 0.5620 C.3 1 UNK 0.2055 2 C1 3.9250 -5.4040 0.4360 C.3 1 UNK 0.0512 3 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.4755 4 C2 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0451 5 C3 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0089 6 C4 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0075 7 C5 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0025 8 C6 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0369 9 C7 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1385 10 C8 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0369 11 C9 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0025 12 H 5.5940 2.9970 -0.1510 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 2 1 3 3 9 1 4 4 5 2 5 4 6 1 6 4 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01223_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7740 -3.8770 0.5620 C.3 1 UNK 0.2055 2 C1 3.9250 -5.4040 0.4360 C.3 1 UNK 0.0512 3 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.4755 4 C2 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0089 5 C3 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0528 6 C4 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0004 7 C5 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0031 8 C6 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0369 9 C7 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1386 10 C8 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0369 11 C9 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0031 12 H 3.4300 4.2470 -0.3270 H 1 UNK 0.0624 @BOND 1 1 3 1 2 1 2 1 3 3 9 1 4 4 5 2 5 4 6 1 6 5 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01223_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6730 0.8210 -0.4250 C.3 1 UNK 0.0512 2 O 3.4150 1.5130 -0.8050 O.3 1 UNK -0.4755 3 C1 -1.9840 0.1900 -0.0890 C.2 1 UNK -0.0089 4 C2 -2.3780 -1.1240 0.0090 C.2 1 UNK -0.0528 5 C3 -0.5840 0.5340 -0.2750 C.ar 1 UNK -0.0004 6 C4 -0.0590 0.6500 -1.5620 C.ar 1 UNK 0.0031 7 C5 1.2850 0.9790 -1.7400 C.ar 1 UNK 0.0369 8 C6 2.0950 1.1900 -0.6300 C.ar 1 UNK 0.1386 9 C7 1.5790 1.0770 0.6560 C.ar 1 UNK 0.0369 10 C8 0.2350 0.7470 0.8340 C.ar 1 UNK 0.0031 11 C9 4.3180 1.0920 0.2090 C.3 1 UNK 0.2055 12 H -1.6660 -1.9600 -0.0450 H 1 UNK 0.0624 @BOND 1 1 11 1 2 2 8 1 3 2 11 1 4 3 5 1 5 3 4 2 6 4 12 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01224_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7740 -3.8770 0.5620 C.3 1 UNK 0.1805 2 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.4799 3 C1 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0046 4 C2 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0258 5 C3 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0307 6 C4 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0001 7 C5 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0031 8 C6 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0369 9 C7 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1381 10 C8 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0369 11 C9 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0031 12 H 3.8820 -4.9680 0.4720 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 12 1 3 2 9 1 4 3 4 2 5 3 6 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01224_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7740 -3.8770 0.5620 C.3 1 UNK 0.2525 2 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.4714 3 C1 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0493 4 C2 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0341 5 C3 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0300 6 C4 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0079 7 C5 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0025 8 C6 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0369 9 C7 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1387 10 C8 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0369 11 C9 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0025 12 H 5.5940 2.9970 -0.1510 H 1 UNK 0.0627 @BOND 1 1 2 1 2 2 9 1 3 3 4 2 4 3 6 1 5 3 12 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01224_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7740 -3.8770 0.5620 C.3 1 UNK 0.2525 2 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.4714 3 C1 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0125 4 C2 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0669 5 C3 3.4160 4.6500 -0.3040 C.3 1 UNK 0.0219 6 C4 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0007 7 C5 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0031 8 C6 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0369 9 C7 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1387 10 C8 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0369 11 C9 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0031 12 H 2.5060 2.6500 -0.5680 H 1 UNK 0.0585 @BOND 1 1 2 1 2 2 9 1 3 3 4 2 4 3 6 1 5 4 12 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01224_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7740 -3.8770 0.5620 C.3 1 UNK 0.2525 2 O 4.7770 -3.2320 -0.2330 O.3 1 UNK -0.4714 3 C1 4.6280 2.4820 -0.2580 C.2 1 UNK -0.0049 4 C2 3.4690 3.1500 -0.3900 C.2 1 UNK -0.0307 5 C3 3.4160 4.6500 -0.3040 C.3 1 UNK -0.0002 6 C4 4.6680 0.9690 -0.2310 C.ar 1 UNK -0.0001 7 C5 5.6170 0.2830 -0.9940 C.ar 1 UNK 0.0031 8 C6 5.6510 -1.1140 -0.9860 C.ar 1 UNK 0.0369 9 C7 4.7380 -1.8370 -0.2150 C.ar 1 UNK 0.1387 10 C8 3.8000 -1.1500 0.5640 C.ar 1 UNK 0.0369 11 C9 3.7720 0.2460 0.5620 C.ar 1 UNK 0.0031 12 H 3.1050 4.9610 0.7040 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 9 1 3 3 4 2 4 3 6 1 5 4 5 1 6 5 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01224_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0640 1.3830 0.6860 C.3 1 UNK 0.2525 2 C1 2.9490 -1.5170 0.4320 C.3 1 UNK 0.0219 3 C2 -0.2410 0.7110 -0.0260 C.ar 1 UNK -0.0007 4 C3 -0.9540 0.9640 1.1190 C.ar 1 UNK 0.0031 5 C4 -2.2980 1.3170 0.9970 C.ar 1 UNK 0.0369 6 C5 -2.8840 1.4060 -0.2650 C.ar 1 UNK 0.1387 7 C6 -2.1270 1.1420 -1.4060 C.ar 1 UNK 0.0369 8 C7 -0.7830 0.7880 -1.2840 C.ar 1 UNK 0.0031 9 C8 1.5320 -0.9980 0.2290 C.2 1 UNK -0.0669 10 C9 1.2050 0.3320 0.1050 C.2 1 UNK -0.0125 11 O -4.1950 1.7520 -0.3840 O.3 1 UNK -0.4714 12 H 0.7740 -1.7960 0.2290 H 1 UNK 0.0585 @BOND 1 1 11 1 2 2 9 1 3 3 8 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 9 10 2 12 9 12 1 @MOLECULE FDBF01224_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0640 1.3830 0.6860 C.3 1 UNK 0.2525 2 C1 2.9490 -1.5170 0.4320 C.3 1 UNK 0.0300 3 C2 -0.2410 0.7110 -0.0260 C.ar 1 UNK -0.0079 4 C3 -0.9540 0.9640 1.1190 C.ar 1 UNK 0.0025 5 C4 -2.2980 1.3170 0.9970 C.ar 1 UNK 0.0369 6 C5 -2.8840 1.4060 -0.2650 C.ar 1 UNK 0.1387 7 C6 -2.1270 1.1420 -1.4060 C.ar 1 UNK 0.0369 8 C7 -0.7830 0.7880 -1.2840 C.ar 1 UNK 0.0025 9 C8 1.5320 -0.9980 0.2290 C.2 1 UNK -0.0341 10 C9 1.2050 0.3320 0.1050 C.2 1 UNK -0.0493 11 O -4.1950 1.7520 -0.3840 O.3 1 UNK -0.4714 12 H 1.9870 1.1050 0.1050 H 1 UNK 0.0627 @BOND 1 1 11 1 2 2 9 1 3 3 8 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 9 10 2 12 10 12 1 @MOLECULE FDBF01225_H_1 22 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5720 -1.0040 -1.2600 O.2 1 UNK -0.2732 2 C 2.7680 -0.1830 -0.3680 C.2 1 UNK 0.2429 3 N 3.9990 0.1570 0.1660 N.am 1 UNK -0.2336 4 N1 0.0890 2.4440 -0.0460 N.3 1 UNK -0.2681 5 C1 -1.0560 1.5450 -0.3650 C.3 1 UNK 0.0843 6 C2 -0.7710 0.0510 -0.0230 C.2 1 UNK -0.0112 7 C3 -1.9140 -0.8890 -0.0490 C.ar 1 UNK -0.0019 8 C4 -3.1600 -0.2670 0.0880 C.ar 1 UNK 0.0130 9 C5 -3.4610 1.1010 0.2580 C.ar 1 UNK -0.0019 10 C6 -2.3580 2.0970 0.3250 C.3 1 UNK 0.0484 11 C7 -4.8290 1.2070 0.3450 C.ar 1 UNK 0.0717 12 N2 -5.3550 -0.0620 0.2320 N.ar 1 UNK -0.3243 13 C8 -4.3440 -0.9860 0.0770 C.ar 1 UNK 0.0596 14 C9 -4.3540 -2.3740 -0.0710 C.ar 1 UNK 0.0172 15 C10 -3.1080 -3.0040 -0.2090 C.ar 1 UNK 0.0015 16 C11 -1.9060 -2.2810 -0.1990 C.ar 1 UNK -0.0002 17 C12 -6.7690 -0.3650 0.2780 C.3 1 UNK 0.1305 18 C13 0.4640 -0.3670 0.3060 C.2 1 UNK -0.0189 19 C14 1.6410 0.5580 0.2860 C.3 1 UNK 0.1155 20 C15 1.3610 1.8510 -0.4830 C.3 1 UNK 0.0859 21 C16 -0.0610 3.7710 -0.6540 C.3 1 UNK 0.0899 22 H 4.9450 -0.2920 -0.1690 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 3 am 3 2 19 1 4 3 22 1 5 4 21 1 6 4 20 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 7 1 11 6 18 2 12 7 16 ar 13 7 8 ar 14 8 13 ar 15 8 9 ar 16 9 10 1 17 9 11 ar 18 11 12 ar 19 12 13 ar 20 12 17 1 21 13 14 ar 22 14 15 ar 23 15 16 ar 24 18 19 1 25 19 20 1 @MOLECULE FDBF01225_H_2 23 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5720 -1.0040 -1.2600 O.2 1 UNK -0.2730 2 C 2.7680 -0.1830 -0.3680 C.2 1 UNK 0.2461 3 N 3.9990 0.1570 0.1660 N.am 1 UNK -0.2097 4 C1 5.2420 -0.4320 -0.2750 C.3 1 UNK 0.0896 5 N1 0.0890 2.4440 -0.0460 N.3 1 UNK -0.2681 6 C2 -1.0560 1.5450 -0.3650 C.3 1 UNK 0.0843 7 C3 -0.7710 0.0510 -0.0230 C.2 1 UNK -0.0112 8 C4 -1.9140 -0.8890 -0.0490 C.ar 1 UNK -0.0019 9 C5 -3.1600 -0.2670 0.0880 C.ar 1 UNK 0.0130 10 C6 -3.4610 1.1010 0.2580 C.ar 1 UNK -0.0019 11 C7 -2.3580 2.0970 0.3250 C.3 1 UNK 0.0484 12 C8 -4.8290 1.2070 0.3450 C.ar 1 UNK 0.0717 13 N2 -5.3550 -0.0620 0.2320 N.ar 1 UNK -0.3243 14 C9 -4.3440 -0.9860 0.0770 C.ar 1 UNK 0.0596 15 C10 -4.3540 -2.3740 -0.0710 C.ar 1 UNK 0.0172 16 C11 -3.1080 -3.0040 -0.2090 C.ar 1 UNK 0.0015 17 C12 -1.9060 -2.2810 -0.1990 C.ar 1 UNK -0.0002 18 C13 -6.7690 -0.3650 0.2780 C.3 1 UNK 0.1305 19 C14 0.4640 -0.3670 0.3060 C.2 1 UNK -0.0189 20 C15 1.6410 0.5580 0.2860 C.3 1 UNK 0.1158 21 C16 1.3610 1.8510 -0.4830 C.3 1 UNK 0.0860 22 C17 -0.0610 3.7710 -0.6540 C.3 1 UNK 0.0899 23 H 5.4730 -1.3410 0.3010 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 20 1 4 3 4 1 5 4 23 1 6 5 22 1 7 5 21 1 8 5 6 1 9 6 7 1 10 6 11 1 11 7 8 1 12 7 19 2 13 8 17 ar 14 8 9 ar 15 9 14 ar 16 9 10 ar 17 10 11 1 18 10 12 ar 19 12 13 ar 20 13 14 ar 21 13 18 1 22 14 15 ar 23 15 16 ar 24 16 17 ar 25 19 20 1 26 20 21 1 @MOLECULE FDBF01225_H_3 23 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5640 -5.4330 -2.0700 O.3 1 UNK -0.2213 2 C 5.7300 -4.9440 -1.4010 C.3 1 UNK 0.1711 3 C1 6.0350 -3.4900 -1.8400 C.3 1 UNK 0.1154 4 N 7.2490 -2.9250 -1.2510 N.am 1 UNK -0.2505 5 C2 7.0160 -1.6280 -0.7620 C.ar 1 UNK 0.0498 6 C3 5.6920 -1.2580 -0.8610 C.ar 1 UNK -0.0062 7 C4 4.9240 -2.4630 -1.4050 C.3 1 UNK 0.0546 8 C5 3.9840 -2.9990 -0.3120 C.3 1 UNK 0.0672 9 N1 2.9800 -3.7680 -1.0570 N.3 1 UNK -0.2696 10 C6 2.6870 -2.9820 -2.2690 C.3 1 UNK 0.0728 11 C7 3.9420 -2.1200 -2.5450 C.3 1 UNK 0.0244 12 C8 1.8200 -4.1200 -0.2210 C.3 1 UNK 0.0985 13 C9 2.2720 -4.6110 1.1330 C.2 1 UNK -0.0133 14 C10 3.5320 -4.5010 1.5720 C.2 1 UNK -0.0282 15 C11 4.6500 -3.8990 0.7540 C.3 1 UNK 0.0393 16 C12 5.5290 -5.0180 0.1300 C.3 1 UNK 0.0403 17 C13 5.2690 0.0130 -0.4790 C.ar 1 UNK -0.0036 18 C14 6.2150 0.8890 0.0670 C.ar 1 UNK -0.0086 19 C15 7.5560 0.4890 0.2130 C.ar 1 UNK -0.0438 20 C16 7.9780 -0.7740 -0.2270 C.ar 1 UNK 0.0063 21 C17 8.4430 -3.5500 -1.2520 C.2 1 UNK 0.3070 22 O1 9.4690 -3.0810 -0.7880 O.2 1 UNK -0.2646 23 H 8.2790 1.1730 0.6820 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 1 3 2 16 1 4 3 7 1 5 3 4 1 6 4 21 am 7 4 5 1 8 5 6 ar 9 5 20 ar 10 6 7 1 11 6 17 ar 12 7 11 1 13 7 8 1 14 8 9 1 15 8 15 1 16 9 10 1 17 9 12 1 18 10 11 1 19 12 13 1 20 13 14 2 21 14 15 1 22 15 16 1 23 17 18 ar 24 18 19 ar 25 19 20 ar 26 19 23 1 27 21 22 2 @MOLECULE FDBF01225_H_4 23 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5640 -5.4330 -2.0700 O.3 1 UNK -0.2213 2 C 5.7300 -4.9440 -1.4010 C.3 1 UNK 0.1707 3 C1 6.0350 -3.4900 -1.8400 C.3 1 UNK 0.1154 4 N 7.2490 -2.9250 -1.2510 N.am 1 UNK -0.2505 5 C2 7.0160 -1.6280 -0.7620 C.ar 1 UNK 0.0504 6 C3 5.6920 -1.2580 -0.8610 C.ar 1 UNK -0.0061 7 C4 4.9240 -2.4630 -1.4050 C.3 1 UNK 0.0543 8 C5 3.9840 -2.9990 -0.3120 C.3 1 UNK 0.0632 9 N1 2.9800 -3.7680 -1.0570 N.3 1 UNK -0.2699 10 C6 2.6870 -2.9820 -2.2690 C.3 1 UNK 0.0728 11 C7 3.9420 -2.1200 -2.5450 C.3 1 UNK 0.0244 12 C8 1.8200 -4.1200 -0.2210 C.3 1 UNK 0.0985 13 C9 2.2720 -4.6110 1.1330 C.2 1 UNK -0.0136 14 C10 3.5320 -4.5010 1.5720 C.2 1 UNK -0.0325 15 C11 4.6500 -3.8990 0.7540 C.3 1 UNK 0.0158 16 C12 5.5290 -5.0180 0.1300 C.3 1 UNK 0.0360 17 C13 5.2690 0.0130 -0.4790 C.ar 1 UNK -0.0030 18 C14 6.2150 0.8890 0.0670 C.ar 1 UNK -0.0002 19 C15 7.5560 0.4890 0.2130 C.ar 1 UNK 0.0013 20 C16 7.9780 -0.7740 -0.2270 C.ar 1 UNK 0.0146 21 C17 8.4430 -3.5500 -1.2520 C.2 1 UNK 0.3070 22 O1 9.4690 -3.0810 -0.7880 O.2 1 UNK -0.2646 23 H 5.3170 -3.3070 1.3980 H 1 UNK 0.0375 @BOND 1 1 2 1 2 2 3 1 3 2 16 1 4 3 7 1 5 3 4 1 6 4 21 am 7 4 5 1 8 5 6 ar 9 5 20 ar 10 6 7 1 11 6 17 ar 12 7 11 1 13 7 8 1 14 8 9 1 15 8 15 1 16 9 10 1 17 9 12 1 18 10 11 1 19 12 13 1 20 13 14 2 21 14 15 1 22 15 16 1 23 15 23 1 24 17 18 ar 25 18 19 ar 26 19 20 ar 27 21 22 2 @MOLECULE FDBF01225_H_5 23 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5640 -5.4330 -2.0700 O.3 1 UNK -0.2282 2 C 5.7300 -4.9440 -1.4010 C.3 1 UNK 0.1262 3 C1 6.0350 -3.4900 -1.8400 C.3 1 UNK 0.1093 4 N 7.2490 -2.9250 -1.2510 N.am 1 UNK -0.2509 5 C2 7.0160 -1.6280 -0.7620 C.ar 1 UNK 0.0503 6 C3 5.6920 -1.2580 -0.8610 C.ar 1 UNK -0.0061 7 C4 4.9240 -2.4630 -1.4050 C.3 1 UNK 0.0542 8 C5 3.9840 -2.9990 -0.3120 C.3 1 UNK 0.0672 9 N1 2.9800 -3.7680 -1.0570 N.3 1 UNK -0.2696 10 C6 2.6870 -2.9820 -2.2690 C.3 1 UNK 0.0728 11 C7 3.9420 -2.1200 -2.5450 C.3 1 UNK 0.0244 12 C8 1.8200 -4.1200 -0.2210 C.3 1 UNK 0.0985 13 C9 2.2720 -4.6110 1.1330 C.2 1 UNK -0.0133 14 C10 3.5320 -4.5010 1.5720 C.2 1 UNK -0.0282 15 C11 4.6500 -3.8990 0.7540 C.3 1 UNK 0.0389 16 C12 5.5290 -5.0180 0.1300 C.3 1 UNK 0.0338 17 C13 5.2690 0.0130 -0.4790 C.ar 1 UNK -0.0030 18 C14 6.2150 0.8890 0.0670 C.ar 1 UNK -0.0002 19 C15 7.5560 0.4890 0.2130 C.ar 1 UNK 0.0013 20 C16 7.9780 -0.7740 -0.2270 C.ar 1 UNK 0.0146 21 C17 8.4430 -3.5500 -1.2520 C.2 1 UNK 0.3069 22 O1 9.4690 -3.0810 -0.7880 O.2 1 UNK -0.2646 23 H 6.5570 -5.6080 -1.6930 H 1 UNK 0.0657 @BOND 1 1 2 1 2 2 3 1 3 2 23 1 4 2 16 1 5 3 7 1 6 3 4 1 7 4 21 am 8 4 5 1 9 5 6 ar 10 5 20 ar 11 6 7 1 12 6 17 ar 13 7 11 1 14 7 8 1 15 8 9 1 16 8 15 1 17 9 10 1 18 9 12 1 19 10 11 1 20 12 13 1 21 13 14 2 22 14 15 1 23 15 16 1 24 17 18 ar 25 18 19 ar 26 19 20 ar 27 21 22 2 @MOLECULE FDBF01225_H_6 23 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5640 -5.4330 -2.0700 O.3 1 UNK -0.2217 2 C 5.7300 -4.9440 -1.4010 C.3 1 UNK 0.1671 3 C1 6.0350 -3.4900 -1.8400 C.3 1 UNK 0.1151 4 N 7.2490 -2.9250 -1.2510 N.am 1 UNK -0.2505 5 C2 7.0160 -1.6280 -0.7620 C.ar 1 UNK 0.0504 6 C3 5.6920 -1.2580 -0.8610 C.ar 1 UNK -0.0061 7 C4 4.9240 -2.4630 -1.4050 C.3 1 UNK 0.0546 8 C5 3.9840 -2.9990 -0.3120 C.3 1 UNK 0.0669 9 N1 2.9800 -3.7680 -1.0570 N.3 1 UNK -0.2696 10 C6 2.6870 -2.9820 -2.2690 C.3 1 UNK 0.0728 11 C7 3.9420 -2.1200 -2.5450 C.3 1 UNK 0.0244 12 C8 1.8200 -4.1200 -0.2210 C.3 1 UNK 0.0985 13 C9 2.2720 -4.6110 1.1330 C.2 1 UNK -0.0133 14 C10 3.5320 -4.5010 1.5720 C.2 1 UNK -0.0285 15 C11 4.6500 -3.8990 0.7540 C.3 1 UNK 0.0353 16 C12 5.5290 -5.0180 0.1300 C.3 1 UNK 0.0152 17 C13 5.2690 0.0130 -0.4790 C.ar 1 UNK -0.0030 18 C14 6.2150 0.8890 0.0670 C.ar 1 UNK -0.0002 19 C15 7.5560 0.4890 0.2130 C.ar 1 UNK 0.0013 20 C16 7.9780 -0.7740 -0.2270 C.ar 1 UNK 0.0146 21 C17 8.4430 -3.5500 -1.2520 C.2 1 UNK 0.3070 22 O1 9.4690 -3.0810 -0.7880 O.2 1 UNK -0.2646 23 H 5.2420 -6.0380 0.4240 H 1 UNK 0.0345 @BOND 1 1 2 1 2 2 3 1 3 2 16 1 4 3 7 1 5 3 4 1 6 4 21 am 7 4 5 1 8 5 6 ar 9 5 20 ar 10 6 7 1 11 6 17 ar 12 7 11 1 13 7 8 1 14 8 9 1 15 8 15 1 16 9 10 1 17 9 12 1 18 10 11 1 19 12 13 1 20 13 14 2 21 14 15 1 22 15 16 1 23 16 23 1 24 17 18 ar 25 18 19 ar 26 19 20 ar 27 21 22 2 @MOLECULE FDBF01225_H_7 23 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5640 -5.4330 -2.0700 O.3 1 UNK -0.2213 2 C 5.7300 -4.9440 -1.4010 C.3 1 UNK 0.1711 3 C1 6.0350 -3.4900 -1.8400 C.3 1 UNK 0.1154 4 N 7.2490 -2.9250 -1.2510 N.am 1 UNK -0.2505 5 C2 7.0160 -1.6280 -0.7620 C.ar 1 UNK 0.0503 6 C3 5.6920 -1.2580 -0.8610 C.ar 1 UNK -0.0067 7 C4 4.9240 -2.4630 -1.4050 C.3 1 UNK 0.0546 8 C5 3.9840 -2.9990 -0.3120 C.3 1 UNK 0.0672 9 N1 2.9800 -3.7680 -1.0570 N.3 1 UNK -0.2696 10 C6 2.6870 -2.9820 -2.2690 C.3 1 UNK 0.0728 11 C7 3.9420 -2.1200 -2.5450 C.3 1 UNK 0.0244 12 C8 1.8200 -4.1200 -0.2210 C.3 1 UNK 0.0985 13 C9 2.2720 -4.6110 1.1330 C.2 1 UNK -0.0133 14 C10 3.5320 -4.5010 1.5720 C.2 1 UNK -0.0282 15 C11 4.6500 -3.8990 0.7540 C.3 1 UNK 0.0393 16 C12 5.5290 -5.0180 0.1300 C.3 1 UNK 0.0403 17 C13 5.2690 0.0130 -0.4790 C.ar 1 UNK -0.0113 18 C14 6.2150 0.8890 0.0670 C.ar 1 UNK -0.0453 19 C15 7.5560 0.4890 0.2130 C.ar 1 UNK -0.0071 20 C16 7.9780 -0.7740 -0.2270 C.ar 1 UNK 0.0140 21 C17 8.4430 -3.5500 -1.2520 C.2 1 UNK 0.3070 22 O1 9.4690 -3.0810 -0.7880 O.2 1 UNK -0.2646 23 H 5.8810 1.8870 0.3900 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 1 3 2 16 1 4 3 7 1 5 3 4 1 6 4 21 am 7 4 5 1 8 5 6 ar 9 5 20 ar 10 6 7 1 11 6 17 ar 12 7 11 1 13 7 8 1 14 8 9 1 15 8 15 1 16 9 10 1 17 9 12 1 18 10 11 1 19 12 13 1 20 13 14 2 21 14 15 1 22 15 16 1 23 17 18 ar 24 18 19 ar 25 18 23 1 26 19 20 ar 27 21 22 2 @MOLECULE FDBF01227_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2749 2 C -1.4850 1.0890 1.1920 C.2 1 UNK 0.2253 3 N -2.6320 1.3650 0.4220 N.am 1 UNK -0.2485 4 C1 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0504 5 C2 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0085 6 C3 -3.5060 -0.5320 2.5160 C.3 1 UNK 0.0278 7 C4 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0095 8 C5 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.0554 9 C6 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0030 10 C7 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0002 11 C8 -5.3540 -0.4870 -1.3720 C.ar 1 UNK 0.0013 12 C9 -4.3520 0.4400 -1.0780 C.ar 1 UNK 0.0146 13 C10 -2.7680 2.6970 -0.1670 C.3 1 UNK 0.2125 14 O1 -1.5930 1.6430 -1.9670 O.co2 1 UNK -0.2437 15 C11 -2.1470 2.8000 -1.5360 C.2 1 UNK 0.3851 16 O2 -2.1450 3.8310 -2.1970 O.co2 1 UNK -0.2437 17 H -0.1290 -0.5080 1.6730 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 13 1 5 3 4 1 6 4 12 ar 7 4 5 ar 8 5 9 ar 9 5 6 1 10 6 7 1 11 7 8 1 12 8 17 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 15 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01228_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0190 -0.5460 0.5330 C.3 1 UNK 0.0635 2 N 0.2250 -0.5480 1.7510 N.3 1 UNK -0.2148 3 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2715 4 C1 -1.4850 1.0890 1.1920 C.2 1 UNK 0.2614 5 N1 -2.6320 1.3650 0.4220 N.am 1 UNK -0.1784 6 C2 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0694 7 C3 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0068 8 C4 -3.5060 -0.5320 2.5160 C.3 1 UNK 0.0296 9 C5 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0315 10 C6 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.1507 11 C7 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0030 12 C8 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0002 13 C9 -5.3540 -0.4870 -1.3720 C.ar 1 UNK 0.0013 14 C10 -4.3520 0.4400 -1.0780 C.ar 1 UNK 0.0163 15 H 2.0730 -0.3030 0.7350 H 1 UNK 0.0510 @BOND 1 1 15 1 2 1 2 1 3 2 10 1 4 3 4 2 5 4 5 am 6 4 10 1 7 5 6 1 8 6 14 ar 9 6 7 ar 10 7 11 ar 11 7 8 1 12 8 9 1 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01228_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0190 -0.5460 0.5330 C.3 1 UNK 0.1080 2 N 0.2250 -0.5480 1.7510 N.3 1 UNK -0.2087 3 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2733 4 C1 -1.4850 1.0890 1.1920 C.2 1 UNK 0.2419 5 N1 -2.6320 1.3650 0.4220 N.am 1 UNK -0.2830 6 C2 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0463 7 C3 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0087 8 C4 -3.5060 -0.5320 2.5160 C.3 1 UNK 0.0295 9 C5 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0314 10 C6 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.1493 11 C7 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0030 12 C8 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0002 13 C9 -5.3540 -0.4870 -1.3720 C.ar 1 UNK 0.0013 14 C10 -4.3520 0.4400 -1.0780 C.ar 1 UNK 0.0143 15 H -2.7340 2.3670 -0.0210 H 1 UNK 0.1549 @BOND 1 1 2 1 2 2 10 1 3 3 4 2 4 4 5 am 5 4 10 1 6 5 15 1 7 5 6 1 8 6 14 ar 9 6 7 ar 10 7 11 ar 11 7 8 1 12 8 9 1 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01229_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0190 -0.5460 0.5330 C.3 1 UNK 0.0515 2 N 0.2250 -0.5480 1.7510 N.3 1 UNK -0.2159 3 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2715 4 C1 -1.4850 1.0890 1.1920 C.2 1 UNK 0.2614 5 N1 -2.6320 1.3650 0.4220 N.am 1 UNK -0.1784 6 C2 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0694 7 C3 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0068 8 C4 -3.5060 -0.5320 2.5160 C.3 1 UNK 0.0296 9 C5 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0315 10 C6 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.1507 11 C7 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0030 12 C8 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0002 13 C9 -5.3540 -0.4870 -1.3720 C.ar 1 UNK 0.0013 14 C10 -4.3520 0.4400 -1.0780 C.ar 1 UNK 0.0163 15 C11 2.4910 -0.2070 0.8150 C.3 1 UNK 0.0142 16 H 0.9500 -1.5520 0.0910 H 1 UNK 0.0499 @BOND 1 1 16 1 2 1 15 1 3 1 2 1 4 2 10 1 5 3 4 2 6 4 5 am 7 4 10 1 8 5 6 1 9 6 14 ar 10 6 7 ar 11 7 11 ar 12 7 8 1 13 8 9 1 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF01229_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0190 -0.5460 0.5330 C.3 1 UNK 0.0893 2 N 0.2250 -0.5480 1.7510 N.3 1 UNK -0.2103 3 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2733 4 C1 -1.4850 1.0890 1.1920 C.2 1 UNK 0.2419 5 N1 -2.6320 1.3650 0.4220 N.am 1 UNK -0.2830 6 C2 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0463 7 C3 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0087 8 C4 -3.5060 -0.5320 2.5160 C.3 1 UNK 0.0295 9 C5 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0314 10 C6 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.1493 11 C7 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0030 12 C8 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0002 13 C9 -5.3540 -0.4870 -1.3720 C.ar 1 UNK 0.0013 14 C10 -4.3520 0.4400 -1.0780 C.ar 1 UNK 0.0143 15 C11 2.4910 -0.2070 0.8150 C.3 1 UNK 0.0203 16 H -2.7340 2.3670 -0.0210 H 1 UNK 0.1549 @BOND 1 1 15 1 2 1 2 1 3 2 10 1 4 3 4 2 5 4 5 am 6 4 10 1 7 5 16 1 8 5 6 1 9 6 14 ar 10 6 7 ar 11 7 11 ar 12 7 8 1 13 8 9 1 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF01229_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0190 -0.5460 0.5330 C.3 1 UNK 0.0847 2 N 0.2250 -0.5480 1.7510 N.3 1 UNK -0.2106 3 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2715 4 C1 -1.4850 1.0890 1.1920 C.2 1 UNK 0.2614 5 N1 -2.6320 1.3650 0.4220 N.am 1 UNK -0.1784 6 C2 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0694 7 C3 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0068 8 C4 -3.5060 -0.5320 2.5160 C.3 1 UNK 0.0296 9 C5 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0315 10 C6 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.1510 11 C7 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0030 12 C8 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0002 13 C9 -5.3540 -0.4870 -1.3720 C.ar 1 UNK 0.0013 14 C10 -4.3520 0.4400 -1.0780 C.ar 1 UNK 0.0163 15 C11 2.4910 -0.2070 0.8150 C.3 1 UNK -0.0075 16 H 3.1430 -0.1710 -0.0700 H 1 UNK 0.0327 @BOND 1 1 15 1 2 1 2 1 3 2 10 1 4 3 4 2 5 4 5 am 6 4 10 1 7 5 6 1 8 6 14 ar 9 6 7 ar 10 7 11 ar 11 7 8 1 12 8 9 1 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 15 16 1 @MOLECULE FDBF01230_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0190 -0.5460 0.5330 C.3 1 UNK 0.0514 2 N 0.2250 -0.5480 1.7510 N.3 1 UNK -0.2159 3 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2715 4 C1 -1.4850 1.0890 1.1920 C.2 1 UNK 0.2614 5 N1 -2.6320 1.3650 0.4220 N.am 1 UNK -0.1784 6 C2 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0694 7 C3 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0068 8 C4 -3.5060 -0.5320 2.5160 C.3 1 UNK 0.0296 9 C5 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0315 10 C6 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.1507 11 C7 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0030 12 C8 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0002 13 C9 -5.3540 -0.4870 -1.3720 C.ar 1 UNK 0.0013 14 C10 -4.3520 0.4400 -1.0780 C.ar 1 UNK 0.0163 15 C11 3.4010 -0.1570 -0.4210 C.3 1 UNK 0.0011 16 C12 2.4910 -0.2070 0.8150 C.3 1 UNK 0.0131 17 H 0.9500 -1.5520 0.0910 H 1 UNK 0.0499 @BOND 1 1 17 1 2 1 16 1 3 1 2 1 4 2 10 1 5 3 4 2 6 4 5 am 7 4 10 1 8 5 6 1 9 6 14 ar 10 6 7 ar 11 7 11 ar 12 7 8 1 13 8 9 1 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 1 @MOLECULE FDBF01230_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0190 -0.5460 0.5330 C.3 1 UNK 0.0892 2 N 0.2250 -0.5480 1.7510 N.3 1 UNK -0.2103 3 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2733 4 C1 -1.4850 1.0890 1.1920 C.2 1 UNK 0.2419 5 N1 -2.6320 1.3650 0.4220 N.am 1 UNK -0.2830 6 C2 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0463 7 C3 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0087 8 C4 -3.5060 -0.5320 2.5160 C.3 1 UNK 0.0295 9 C5 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0314 10 C6 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.1493 11 C7 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0030 12 C8 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0002 13 C9 -5.3540 -0.4870 -1.3720 C.ar 1 UNK 0.0013 14 C10 -4.3520 0.4400 -1.0780 C.ar 1 UNK 0.0143 15 C11 3.4010 -0.1570 -0.4210 C.3 1 UNK 0.0015 16 C12 2.4910 -0.2070 0.8150 C.3 1 UNK 0.0188 17 H -2.7340 2.3670 -0.0210 H 1 UNK 0.1549 @BOND 1 1 16 1 2 1 2 1 3 2 10 1 4 3 4 2 5 4 5 am 6 4 10 1 7 5 17 1 8 5 6 1 9 6 14 ar 10 6 7 ar 11 7 11 ar 12 7 8 1 13 8 9 1 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 1 @MOLECULE FDBF01230_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0190 -0.5460 0.5330 C.3 1 UNK 0.0889 2 N 0.2250 -0.5480 1.7510 N.3 1 UNK -0.2102 3 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2715 4 C1 -1.4850 1.0890 1.1920 C.2 1 UNK 0.2614 5 N1 -2.6320 1.3650 0.4220 N.am 1 UNK -0.1784 6 C2 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0694 7 C3 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0068 8 C4 -3.5060 -0.5320 2.5160 C.3 1 UNK 0.0296 9 C5 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0315 10 C6 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.1511 11 C7 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0030 12 C8 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0002 13 C9 -5.3540 -0.4870 -1.3720 C.ar 1 UNK 0.0013 14 C10 -4.3520 0.4400 -1.0780 C.ar 1 UNK 0.0163 15 C11 3.4010 -0.1570 -0.4210 C.3 1 UNK -0.0249 16 C12 2.4910 -0.2070 0.8150 C.3 1 UNK 0.0143 17 H 4.4380 0.1320 -0.1970 H 1 UNK 0.0313 @BOND 1 1 16 1 2 1 2 1 3 2 10 1 4 3 4 2 5 4 5 am 6 4 10 1 7 5 6 1 8 6 14 ar 9 6 7 ar 10 7 11 ar 11 7 8 1 12 8 9 1 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 15 17 1 18 15 16 1 @MOLECULE FDBF01231_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2733 2 C -1.4850 1.0890 1.1920 C.2 1 UNK 0.2411 3 N -2.6320 1.3650 0.4220 N.am 1 UNK -0.1798 4 C1 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0694 5 C2 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0068 6 C3 -3.5060 -0.5320 2.5160 C.3 1 UNK 0.0278 7 C4 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0096 8 C5 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.0569 9 C6 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0030 10 C7 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0002 11 C8 -5.3540 -0.4870 -1.3720 C.ar 1 UNK 0.0013 12 C9 -4.3520 0.4400 -1.0780 C.ar 1 UNK 0.0163 13 H -0.1290 -0.5080 1.6730 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 4 12 ar 6 4 5 ar 7 5 9 ar 8 5 6 1 9 6 7 1 10 7 8 1 11 8 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01231_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7100 1.9630 1.5910 O.2 1 UNK -0.2748 2 C -1.4850 1.0890 1.1920 C.2 1 UNK 0.2261 3 N -2.6320 1.3650 0.4220 N.am 1 UNK -0.2842 4 C1 -3.6750 0.4110 0.1550 C.ar 1 UNK 0.0462 5 C2 -4.0700 -0.5450 1.1190 C.ar 1 UNK -0.0087 6 C3 -3.5060 -0.5320 2.5160 C.3 1 UNK 0.0281 7 C4 -2.0430 -0.9560 2.5770 C.3 1 UNK 0.0143 8 C5 -1.1980 -0.3900 1.4400 C.3 1 UNK 0.0857 9 C6 -5.0760 -1.4740 0.8060 C.ar 1 UNK -0.0030 10 C7 -5.7090 -1.4490 -0.4350 C.ar 1 UNK -0.0002 11 C8 -5.3540 -0.4870 -1.3720 C.ar 1 UNK 0.0013 12 C9 -4.3520 0.4400 -1.0780 C.ar 1 UNK 0.0143 13 H -2.7340 2.3670 -0.0210 H 1 UNK 0.1548 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 13 1 5 3 4 1 6 4 12 ar 7 4 5 ar 8 5 9 ar 9 5 6 1 10 6 7 1 11 7 8 1 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01231_H_3 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1730 -1.7830 2.4090 O.2 1 UNK -0.2483 2 C -0.2790 -1.0270 2.0180 C.2 1 UNK 0.3505 3 N -0.3910 -0.1300 0.9250 N.am 1 UNK -0.2199 4 C1 0.6340 0.8100 0.5950 C.ar 1 UNK 0.0553 5 C2 1.2250 0.8250 -0.6760 C.ar 1 UNK -0.0121 6 C3 0.7880 -0.1410 -1.7390 C.3 1 UNK 0.0057 7 C4 -0.6310 0.1750 -2.1990 C.3 1 UNK 0.0278 8 C5 -1.7500 0.2220 -1.1760 C.ar 1 UNK -0.0081 9 C6 -1.6390 0.0390 0.2210 C.ar 1 UNK 0.0556 10 C7 -2.8260 0.0640 0.9890 C.ar 1 UNK 0.0150 11 C8 -4.0810 0.2590 0.4110 C.ar 1 UNK 0.0013 12 C9 -4.1860 0.4430 -0.9560 C.ar 1 UNK -0.0002 13 C10 -3.0340 0.4260 -1.7360 C.ar 1 UNK -0.0030 14 C11 2.2360 1.7580 -0.9520 C.ar 1 UNK -0.0033 15 C12 2.6590 2.6610 0.0230 C.ar 1 UNK -0.0002 16 C13 2.0760 2.6440 1.2850 C.ar 1 UNK 0.0013 17 C14 1.0690 1.7230 1.5720 C.ar 1 UNK 0.0150 18 N1 0.9730 -1.0960 2.6080 N.am 1 UNK -0.0686 19 H 0.8720 -1.1790 -1.3860 H 1 UNK 0.0365 @BOND 1 1 2 2 2 2 3 am 3 2 18 am 4 3 9 1 5 3 4 1 6 4 5 ar 7 4 17 ar 8 5 6 1 9 5 14 ar 10 6 7 1 11 6 19 1 12 7 8 1 13 8 13 ar 14 8 9 ar 15 9 10 ar 16 10 11 ar 17 11 12 ar 18 12 13 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF01232_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4652 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4180 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2248 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1670 5 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1421 6 H 6.6650 -2.6840 0.8570 H 1 UNK 0.2968 @BOND 1 1 6 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 5 1 @MOLECULE FDBF01232_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8380 0.1930 -0.7590 O.3 1 UNK -0.4662 2 C -1.6910 -0.0440 0.3240 C.2 1 UNK 0.4018 3 O1 -1.2980 -0.1410 1.4860 O.2 1 UNK -0.2264 4 N -3.0300 -0.1550 -0.0660 N.am 1 UNK -0.2427 5 C1 -4.0640 -0.4030 0.9290 C.3 1 UNK 0.1183 6 C2 -3.4860 -0.0350 -1.4470 C.3 1 UNK 0.1183 7 H 0.2230 0.2850 -0.4840 H 1 UNK 0.2968 @BOND 1 1 7 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 6 1 6 4 5 1 @MOLECULE FDBF01232_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0932 2 O -3.4820 1.6250 -0.6990 O.co2 1 UNK -0.2207 3 C1 -3.0850 0.9490 0.4200 C.2 1 UNK 0.4626 4 O1 -3.7720 0.8050 1.4260 O.co2 1 UNK -0.2207 5 N -1.8100 0.4650 0.2370 N.am 1 UNK -0.1704 6 H -0.1870 0.2350 1.5610 H 1 UNK 0.0559 @BOND 1 1 5 1 2 1 6 1 3 2 3 ar 4 3 5 am 5 3 4 ar @MOLECULE FDBF01232_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.2560 16.4640 -0.0640 O.co2 1 UNK -0.2226 2 C 11.2180 15.2620 0.5270 C.2 1 UNK 0.4441 3 O1 12.2250 14.6920 0.9210 O.co2 1 UNK -0.2226 4 N 9.9760 14.7450 0.6530 N.am 1 UNK -0.2660 5 C1 8.8320 15.4930 0.1580 C.3 1 UNK 0.1141 6 H 9.8590 13.7610 1.1310 H 1 UNK 0.1529 @BOND 1 1 2 ar 2 2 4 am 3 2 3 ar 4 4 5 1 5 4 6 1 @MOLECULE FDBF01232_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2510 -0.5710 -0.6240 O.co2 1 UNK -0.2226 2 C -3.8860 0.4020 0.1820 C.2 1 UNK 0.4441 3 O1 -3.2480 1.2630 0.7880 O.co2 1 UNK -0.2226 4 N -5.2800 0.2850 0.2170 N.am 1 UNK -0.2660 5 C1 -6.0270 -0.7370 -0.5070 C.3 1 UNK 0.1141 6 H -5.8790 0.9900 0.8130 H 1 UNK 0.1529 @BOND 1 1 2 ar 2 2 4 am 3 2 3 ar 4 4 5 1 5 4 6 1 @MOLECULE FDBF01232_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2510 -0.5710 -0.6240 O.co2 1 UNK -0.2223 2 C -3.8860 0.4020 0.1820 C.2 1 UNK 0.4470 3 O1 -3.2480 1.2630 0.7880 O.co2 1 UNK -0.2223 4 N -5.2800 0.2850 0.2170 N.am 1 UNK -0.2453 5 C1 -6.0730 1.2180 1.0060 C.3 1 UNK 0.1181 6 C2 -6.0270 -0.7370 -0.5070 C.3 1 UNK 0.0709 7 H -6.1720 -1.6530 0.0830 H 1 UNK 0.0540 @BOND 1 1 2 ar 2 2 4 am 3 2 3 ar 4 4 6 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF01232_H_7 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4290 4.7020 0.3290 C.3 1 UNK 0.0657 2 C1 -2.6040 4.1860 -0.1290 C.3 1 UNK 0.2728 3 N -1.4830 3.7070 0.2540 N.3 1 UNK -0.1904 4 O -2.8180 5.4610 -0.4730 O.3 1 UNK -0.1992 5 H 0.5460 4.2180 0.1690 H 1 UNK 0.0511 @BOND 1 1 5 1 2 1 3 1 3 2 4 1 4 2 3 1 @MOLECULE FDBF01234_H_1 22 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8740 0.5580 -0.1390 C.ar 1 UNK 0.0173 2 C1 2.9930 -0.3420 -1.1890 C.ar 1 UNK 0.0015 3 C2 4.2180 -0.4780 -1.8420 C.ar 1 UNK 0.0000 4 C3 5.3120 0.2880 -1.4390 C.ar 1 UNK 0.0000 5 C4 5.1810 1.1900 -0.3830 C.ar 1 UNK 0.0000 6 C5 3.9560 1.3260 0.2710 C.ar 1 UNK 0.0015 7 Cl 1.2940 -4.4320 1.0960 Cl 1 UNK -0.0822 8 C6 0.5310 -2.9200 0.7890 C.ar 1 UNK 0.0578 9 C7 1.2640 -1.7370 0.8790 C.ar 1 UNK 0.0143 10 C8 0.6590 -0.4940 0.6250 C.ar 1 UNK 0.0343 11 C9 -0.7180 -0.4540 0.3300 C.ar 1 UNK 0.0674 12 N -1.4140 0.7670 0.1890 N.ar 1 UNK -0.2822 13 C10 -2.5950 1.0100 -0.4630 C.ar 1 UNK 0.1244 14 N1 -2.9220 2.2780 -0.3550 N.ar 1 UNK -0.1374 15 N2 -1.9680 2.8870 0.4230 N.ar 1 UNK -0.1315 16 C11 -1.0860 1.9730 0.7670 C.ar 1 UNK 0.1715 17 C12 0.0430 2.1250 1.7100 C.3 1 UNK 0.1911 18 N3 1.3020 1.8750 1.0350 N.2 1 UNK -0.2621 19 C13 1.5620 0.7040 0.5600 C.2 1 UNK 0.0779 20 C14 -1.4390 -1.6530 0.2070 C.ar 1 UNK 0.0185 21 C15 -0.8130 -2.8780 0.4380 C.ar 1 UNK 0.0129 22 H -3.1420 0.3070 -1.1090 H 1 UNK 0.1052 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 21 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 19 1 14 11 12 1 15 11 20 ar 16 12 13 ar 17 12 16 ar 18 13 22 1 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 16 17 1 23 17 18 1 24 18 19 2 25 20 21 ar @MOLECULE FDBF01236_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.2940 -4.4320 1.0960 Cl 1 UNK -0.0822 2 C 0.5310 -2.9200 0.7890 C.ar 1 UNK 0.0578 3 C1 1.2640 -1.7370 0.8790 C.ar 1 UNK 0.0144 4 C2 0.6590 -0.4940 0.6250 C.ar 1 UNK 0.0357 5 C3 -0.7180 -0.4540 0.3300 C.ar 1 UNK 0.0675 6 N -1.4140 0.7670 0.1890 N.ar 1 UNK -0.2822 7 C4 -2.5950 1.0100 -0.4630 C.ar 1 UNK 0.1244 8 N1 -2.9220 2.2780 -0.3550 N.ar 1 UNK -0.1374 9 N2 -1.9680 2.8870 0.4230 N.ar 1 UNK -0.1315 10 C5 -1.0860 1.9730 0.7670 C.ar 1 UNK 0.1715 11 C6 0.0430 2.1250 1.7100 C.3 1 UNK 0.1911 12 N3 1.3020 1.8750 1.0350 N.2 1 UNK -0.2606 13 C7 1.5620 0.7040 0.5600 C.2 1 UNK 0.0951 14 C8 -1.4390 -1.6530 0.2070 C.ar 1 UNK 0.0185 15 C9 -0.8130 -2.8780 0.4380 C.ar 1 UNK 0.0129 16 H -3.1420 0.3070 -1.1090 H 1 UNK 0.1052 @BOND 1 1 2 1 2 2 15 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 13 1 7 5 6 1 8 5 14 ar 9 6 7 ar 10 6 10 ar 11 7 16 1 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 10 11 1 16 11 12 1 17 12 13 2 18 14 15 ar @MOLECULE FDBF01236_H_2 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.9870 4.4650 0.6740 Cl 1 UNK -0.0822 2 C -0.0500 3.0580 0.3520 C.ar 1 UNK 0.0578 3 C1 -0.5640 1.7940 0.6430 C.ar 1 UNK 0.0137 4 C2 0.1850 0.6340 0.3770 C.ar 1 UNK 0.0264 5 C3 1.4880 0.7670 -0.1400 C.ar 1 UNK 0.0675 6 N 2.3390 -0.3470 -0.3110 N.ar 1 UNK -0.2732 7 C4 2.2990 -1.5290 0.3940 C.ar 1 UNK 0.1720 8 N1 3.2510 -2.3330 -0.0290 N.ar 1 UNK -0.1308 9 N2 3.9650 -1.6660 -0.9950 N.ar 1 UNK -0.1254 10 C5 3.4280 -0.4750 -1.1330 C.ar 1 UNK 0.2066 11 C6 1.3670 -1.7560 1.5200 C.3 1 UNK 0.1903 12 N3 -0.0040 -1.7540 1.0480 N.2 1 UNK -0.2705 13 C7 -0.5170 -0.6830 0.5450 C.2 1 UNK 0.0333 14 C8 1.9820 2.0420 -0.4630 C.ar 1 UNK 0.0185 15 C9 1.2140 3.1800 -0.2150 C.ar 1 UNK 0.0129 16 H -1.5550 -0.7650 0.1920 H 1 UNK 0.0832 @BOND 1 1 2 1 2 2 15 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 13 1 7 5 14 ar 8 5 6 1 9 6 10 ar 10 6 7 ar 11 7 8 ar 12 7 11 1 13 8 9 ar 14 9 10 ar 15 11 12 1 16 12 13 2 17 13 16 1 18 14 15 ar @MOLECULE FDBF01237_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3430 -3.9210 -0.3250 C.3 1 UNK 0.1705 2 C1 6.2850 -4.0290 -1.5140 C.3 1 UNK 0.0437 3 C2 7.6150 -4.4570 -0.9000 C.3 1 UNK 0.0038 4 C3 7.2690 -5.1730 0.4050 C.3 1 UNK 0.0038 5 C4 5.7490 -5.1020 0.5430 C.3 1 UNK 0.0437 6 O 5.5770 -2.7100 0.3840 O.3 1 UNK -0.4375 7 C5 4.7830 -1.6490 0.0390 C.2 1 UNK 0.4175 8 O1 3.9160 -1.7040 -0.8240 O.2 1 UNK -0.2248 9 N 5.1290 -0.5450 0.8150 N.am 1 UNK -0.1970 10 H 4.6970 0.4660 0.8000 H 1 UNK 0.1763 @BOND 1 1 2 1 2 1 6 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 7 1 8 7 8 2 9 7 9 am 10 9 10 1 @MOLECULE FDBF01242_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3430 -3.9210 -0.3250 C.3 1 UNK 0.1705 2 C1 6.2850 -4.0290 -1.5140 C.3 1 UNK 0.0437 3 C2 7.6150 -4.4570 -0.9000 C.3 1 UNK 0.0038 4 C3 7.2690 -5.1730 0.4050 C.3 1 UNK 0.0038 5 C4 5.7490 -5.1020 0.5430 C.3 1 UNK 0.0437 6 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3245 7 C5 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0595 8 C6 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0108 9 C7 1.9620 2.9620 -0.8570 C.ar 1 UNK -0.0263 10 C8 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0675 11 C9 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0176 12 C10 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0768 13 C11 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0182 14 C12 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0185 15 C13 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 16 O 5.5770 -2.7100 0.3840 O.3 1 UNK -0.4371 17 C14 4.7830 -1.6490 0.0390 C.2 1 UNK 0.4253 18 O1 3.9160 -1.7040 -0.8240 O.2 1 UNK -0.2242 19 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.1424 20 H 1.3450 2.5000 -1.6400 H 1 UNK 0.0645 @BOND 1 1 2 1 2 1 16 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 10 ar 8 6 7 ar 9 6 15 1 10 7 8 ar 11 7 14 ar 12 8 9 ar 13 8 11 ar 14 9 20 1 15 9 10 ar 16 11 12 ar 17 12 19 1 18 12 13 ar 19 13 14 ar 20 16 17 1 21 17 18 2 22 17 19 am @MOLECULE FDBF01242_H_2 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3430 -3.9210 -0.3250 C.3 1 UNK 0.1705 2 C1 6.2850 -4.0290 -1.5140 C.3 1 UNK 0.0437 3 C2 7.6150 -4.4570 -0.9000 C.3 1 UNK 0.0038 4 C3 7.2690 -5.1730 0.4050 C.3 1 UNK 0.0038 5 C4 5.7490 -5.1020 0.5430 C.3 1 UNK 0.0437 6 C5 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0017 7 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 8 C6 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0597 9 C7 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0143 10 C8 1.9620 2.9620 -0.8570 C.ar 1 UNK -0.0078 11 C9 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0713 12 C10 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0179 13 C11 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0768 14 C12 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0182 15 C13 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0185 16 C14 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 17 O 5.5770 -2.7100 0.3840 O.3 1 UNK -0.4371 18 C15 4.7830 -1.6490 0.0390 C.2 1 UNK 0.4253 19 O1 3.9160 -1.7040 -0.8240 O.2 1 UNK -0.2242 20 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.1424 21 H 0.2460 1.9150 -1.4180 H 1 UNK 0.0362 @BOND 1 1 2 1 2 1 17 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 21 1 8 6 10 1 9 7 11 ar 10 7 8 ar 11 7 16 1 12 8 9 ar 13 8 15 ar 14 9 10 ar 15 9 12 ar 16 10 11 ar 17 12 13 ar 18 13 20 1 19 13 14 ar 20 14 15 ar 21 17 18 1 22 18 19 2 23 18 20 am @MOLECULE FDBF01245_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3430 -3.9210 -0.3250 C.3 1 UNK -0.0225 2 C1 6.2850 -4.0290 -1.5140 C.3 1 UNK -0.0042 3 C2 7.6150 -4.4570 -0.9000 C.3 1 UNK -0.0003 4 C3 7.2690 -5.1730 0.4050 C.3 1 UNK -0.0003 5 C4 5.7490 -5.1020 0.5430 C.3 1 UNK -0.0042 6 H 5.5240 -2.9850 0.2240 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 6 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF01246_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 28.5100 2.1330 0.1340 O.3 1 UNK -0.4230 2 N 27.9200 0.9060 -0.1860 N.am 1 UNK -0.3105 3 C 28.5080 -0.2640 0.1410 C.2 1 UNK 0.0646 4 O1 28.0230 -1.3540 -0.1170 O.2 1 UNK -0.5415 5 C1 29.8260 -0.2030 0.8580 C.3 1 UNK 0.0559 6 H 26.9520 0.8870 -0.7080 H 1 UNK 0.1545 @BOND 1 1 2 1 2 2 6 1 3 2 3 am 4 3 4 2 5 3 5 1 @MOLECULE FDBF01246_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3270 -0.0170 -1.2480 O.2 1 UNK -0.5399 2 C 6.7460 0.1210 -0.1730 C.2 1 UNK 0.0826 3 N 7.1870 -0.3580 1.0340 N.am 1 UNK -0.2033 4 O1 8.4000 -1.0590 1.0100 O.3 1 UNK -0.4026 5 C1 5.4290 0.8620 -0.0700 C.3 1 UNK 0.0251 6 H 4.5610 0.2000 -0.2040 H 1 UNK 0.0381 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 5 6 1 @MOLECULE FDBF01247_H_1 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9260 -0.6840 0.1850 O.2 1 UNK -0.4509 2 C 1.6640 -0.1760 0.1120 C.ar 1 UNK 0.1406 3 C1 1.7100 1.2080 -0.0340 C.ar 1 UNK 0.0373 4 C2 0.4980 1.9200 -0.1280 C.ar 1 UNK 0.0061 5 C3 -0.7110 1.2100 -0.0700 C.ar 1 UNK 0.0345 6 C4 -0.6940 -0.1770 0.0780 C.ar 1 UNK 0.1438 7 O1 -1.9070 -0.9020 0.1370 O.2 1 UNK -0.4216 8 C5 -3.1440 -0.2730 0.0520 C.ar 1 UNK 0.3459 9 O2 -4.1970 -0.8990 0.1040 O.2 1 UNK -0.2445 10 C6 -3.1330 1.1930 -0.1030 C.ar 1 UNK 0.0824 11 C7 -1.9940 1.8880 -0.1610 C.ar 1 UNK 0.0097 12 C8 0.4870 -0.9180 0.1740 C.ar 1 UNK 0.0244 13 C9 3.0890 1.5470 -0.0500 C.ar 1 UNK 0.0437 14 C10 3.7810 0.3670 0.0860 C.ar 1 UNK 0.1796 15 H 0.4870 -2.0120 0.2900 H 1 UNK 0.0692 @BOND 1 1 14 ar 2 1 2 ar 3 2 3 ar 4 2 12 ar 5 3 4 ar 6 3 13 ar 7 4 5 ar 8 5 11 ar 9 5 6 ar 10 6 7 ar 11 6 12 ar 12 7 8 ar 13 8 10 ar 14 8 9 2 15 10 11 ar 16 12 15 1 17 13 14 ar @MOLECULE FDBF01249_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8020 0.9290 0.1800 C.3 1 UNK 0.0058 2 C1 4.6830 -0.2420 -0.2240 C.3 1 UNK 0.1378 3 O 5.9850 -0.0400 0.3100 O.3 1 UNK -0.3513 4 O1 8.7310 0.3910 -0.0160 O.3 1 UNK -0.2176 5 C2 8.2350 -0.8200 0.5410 C.3 1 UNK 0.2140 6 C3 6.8610 -1.1040 -0.0350 C.3 1 UNK 0.1776 7 H 2.7880 0.8110 -0.2280 H 1 UNK 0.0338 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 6 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF01249_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.8310 0.5730 0.6630 C.3 1 UNK 0.1738 2 C1 -6.8720 -0.8610 1.1550 C.3 1 UNK 0.1692 3 O -5.4760 0.9900 0.5630 O.3 1 UNK -0.3511 4 O1 -6.1950 -1.6920 0.2200 O.3 1 UNK -0.3794 5 C2 -5.3760 2.3250 0.0840 C.3 1 UNK 0.1424 6 C3 -3.9120 2.7120 -0.0010 C.3 1 UNK 0.0346 7 H -6.2000 -2.7450 0.5390 H 1 UNK 0.2105 @BOND 1 1 3 1 2 1 2 1 3 2 4 1 4 3 5 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF01252_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2630 -0.8200 1.0710 O.3 1 UNK -0.5028 2 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2192 3 C 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.1388 4 C1 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.1723 5 C2 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.1388 6 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.2192 7 C3 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.1991 8 H -1.7090 -1.8150 1.2160 H 1 UNK 0.2923 @BOND 1 1 4 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01252_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2630 -0.8200 1.0710 O.3 1 UNK -0.2840 2 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2191 3 C 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.1435 4 C1 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.2244 5 C2 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.0789 6 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.2292 7 C3 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.1985 8 H -0.2450 -1.8340 -1.1530 H 1 UNK 0.0870 @BOND 1 1 4 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01252_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2630 -0.8200 1.0710 O.3 1 UNK -0.2832 2 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2299 3 C 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.1434 4 C1 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.2338 5 C2 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.1434 6 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.2299 7 C3 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.1177 8 H 3.6520 -0.5820 -0.4100 H 1 UNK 0.1047 @BOND 1 1 4 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 @MOLECULE FDBF01252_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2070 -0.7040 -0.0550 O.3 1 UNK -0.5028 2 N 0.0980 -0.9090 1.4560 N.ar 1 UNK -0.2192 3 C 0.6900 -1.5720 0.4520 C.ar 1 UNK 0.1991 4 N1 0.1400 -1.9800 -0.7020 N.ar 1 UNK -0.2192 5 C1 -1.1670 -1.6730 -0.8380 C.ar 1 UNK 0.1388 6 C2 -1.8990 -0.9950 0.1150 C.ar 1 UNK 0.1723 7 C3 -1.2080 -0.6340 1.2540 C.ar 1 UNK 0.1388 8 H -3.7150 -0.1610 0.7550 H 1 UNK 0.2923 @BOND 1 1 6 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01253_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.2 1 UNK -0.2729 2 N 2.2980 -0.0460 1.0830 N.2 1 UNK -0.2293 3 C 1.0000 -0.1270 1.4420 C.2 1 UNK 0.0786 4 C1 0.0330 -0.7550 0.6850 C.3 1 UNK 0.0981 5 C2 0.4700 -1.3160 -0.4970 C.2 1 UNK 0.2482 6 N1 1.7520 -1.2730 -0.9180 N.am 1 UNK -0.1575 7 C3 2.6000 -0.6320 -0.0920 C.2 1 UNK 0.1877 8 H -1.0200 -0.8080 0.9990 H 1 UNK 0.0471 @BOND 1 1 5 2 2 2 7 1 3 2 3 2 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 2 @MOLECULE FDBF01253_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.2 1 UNK -0.2725 2 N 2.2980 -0.0460 1.0830 N.2 1 UNK -0.2385 3 C 1.0000 -0.1270 1.4420 C.2 1 UNK 0.0252 4 C1 0.0330 -0.7550 0.6850 C.3 1 UNK 0.1242 5 C2 0.4700 -1.3160 -0.4970 C.2 1 UNK 0.2523 6 N1 1.7520 -1.2730 -0.9180 N.am 1 UNK -0.1573 7 C3 2.6000 -0.6320 -0.0920 C.2 1 UNK 0.1871 8 H 0.7410 0.3490 2.4000 H 1 UNK 0.0794 @BOND 1 1 5 2 2 2 7 1 3 2 3 2 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 2 @MOLECULE FDBF01253_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.2 1 UNK -0.2725 2 N 2.2980 -0.0460 1.0830 N.2 1 UNK -0.2399 3 C 1.0000 -0.1270 1.4420 C.2 1 UNK 0.0829 4 C1 0.0330 -0.7550 0.6850 C.3 1 UNK 0.1340 5 C2 0.4700 -1.3160 -0.4970 C.2 1 UNK 0.2525 6 N1 1.7520 -1.2730 -0.9180 N.am 1 UNK -0.1681 7 C3 2.6000 -0.6320 -0.0920 C.2 1 UNK 0.1092 8 H 3.6520 -0.5820 -0.4100 H 1 UNK 0.1019 @BOND 1 1 5 2 2 2 7 1 3 2 3 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 7 8 1 @MOLECULE FDBF01254_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.3 1 UNK -0.4919 2 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2222 3 C 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.1055 4 C1 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.0782 5 C2 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.2246 6 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.1895 7 C3 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.2015 8 H -0.0200 -2.3900 -2.2440 H 1 UNK 0.2938 @BOND 1 1 8 1 2 1 5 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01254_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.3 1 UNK -0.4648 2 C 0.0970 -2.5160 -2.5170 C.3 1 UNK 0.1822 3 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2222 4 C1 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.1055 5 C2 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.0784 6 C3 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.2276 7 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.1893 8 C4 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.2015 9 H -0.7170 -3.0140 -3.0620 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 6 1 3 2 9 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01254_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.3 1 UNK -0.4565 2 C 0.0970 -2.5160 -2.5170 C.3 1 UNK 0.2542 3 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2229 4 C1 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.0969 5 C2 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.0275 6 C3 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.2197 7 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.1898 8 C4 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.2015 9 H -1.0200 -0.8080 0.9990 H 1 UNK 0.0693 @BOND 1 1 2 1 2 1 6 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01254_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.3 1 UNK -0.4561 2 C 0.0970 -2.5160 -2.5170 C.3 1 UNK 0.2542 3 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2322 4 C1 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.0431 5 C2 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.0683 6 C3 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.2273 7 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.1894 8 C4 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.2009 9 H 0.7410 0.3490 2.4000 H 1 UNK 0.0838 @BOND 1 1 2 1 2 1 6 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01254_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.3 1 UNK -0.4561 2 C 0.0970 -2.5160 -2.5170 C.3 1 UNK 0.2542 3 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2330 4 C1 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.1047 5 C2 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.0783 6 C3 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.2274 7 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.2008 8 C4 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.1205 9 H 3.6520 -0.5820 -0.4100 H 1 UNK 0.1048 @BOND 1 1 2 1 2 1 6 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 1 @MOLECULE FDBF01254_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9010 2.7240 -0.5350 N.ar 1 UNK -0.2222 2 C 2.5680 1.4250 -0.6890 C.ar 1 UNK 0.1055 3 C1 1.3210 0.9130 -0.3930 C.ar 1 UNK 0.0782 4 C2 0.4000 1.8230 0.0850 C.ar 1 UNK 0.2246 5 N1 0.6650 3.1340 0.2640 N.ar 1 UNK -0.1895 6 C3 1.9160 3.5100 -0.0610 C.ar 1 UNK 0.2015 7 O -0.8680 1.4170 0.4080 O.3 1 UNK -0.4919 8 H -1.5540 2.1910 0.7840 H 1 UNK 0.2938 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 1 @MOLECULE FDBF01255_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2630 -0.8200 1.0710 O.3 1 UNK -0.4510 2 C -1.8260 -2.0750 1.2540 C.ar 1 UNK 0.1376 3 C1 -2.9320 -2.4730 0.5030 C.ar 1 UNK -0.0104 4 C2 -3.4880 -3.7370 0.6950 C.ar 1 UNK -0.0053 5 C3 -2.9390 -4.6050 1.6400 C.ar 1 UNK -0.0004 6 C4 -1.8330 -4.2070 2.3910 C.ar 1 UNK 0.0031 7 C5 -1.2760 -2.9430 2.1980 C.ar 1 UNK 0.0369 8 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2192 9 C6 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.1396 10 C7 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.1834 11 C8 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.1396 12 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.2192 13 C9 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.1991 14 H -3.3730 -1.7960 -0.2440 H 1 UNK 0.0661 @BOND 1 1 10 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 14 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01255_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2630 -0.8200 1.0710 O.3 1 UNK -0.4510 2 C -1.8260 -2.0750 1.2540 C.ar 1 UNK 0.1454 3 C1 -2.9320 -2.4730 0.5030 C.ar 1 UNK 0.0375 4 C2 -3.4880 -3.7370 0.6950 C.ar 1 UNK 0.0031 5 C3 -2.9390 -4.6050 1.6400 C.ar 1 UNK 0.0002 6 C4 -1.8330 -4.2070 2.3910 C.ar 1 UNK 0.0031 7 C5 -1.2760 -2.9430 2.1980 C.ar 1 UNK 0.0375 8 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2192 9 C6 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.1389 10 C7 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.1740 11 C8 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.0745 12 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.2294 13 C9 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.1985 14 H -0.2450 -1.8340 -1.1530 H 1 UNK 0.0869 @BOND 1 1 10 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 14 1 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01255_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2630 -0.8200 1.0710 O.3 1 UNK -0.4503 2 C -1.8260 -2.0750 1.2540 C.ar 1 UNK 0.1454 3 C1 -2.9320 -2.4730 0.5030 C.ar 1 UNK 0.0375 4 C2 -3.4880 -3.7370 0.6950 C.ar 1 UNK 0.0031 5 C3 -2.9390 -4.6050 1.6400 C.ar 1 UNK 0.0002 6 C4 -1.8330 -4.2070 2.3910 C.ar 1 UNK 0.0031 7 C5 -1.2760 -2.9430 2.1980 C.ar 1 UNK 0.0375 8 N 2.2980 -0.0460 1.0830 N.ar 1 UNK -0.2300 9 C6 1.0000 -0.1270 1.4420 C.ar 1 UNK 0.1388 10 C7 0.0330 -0.7550 0.6850 C.ar 1 UNK 0.1834 11 C8 0.4700 -1.3160 -0.4970 C.ar 1 UNK 0.1388 12 N1 1.7520 -1.2730 -0.9180 N.ar 1 UNK -0.2300 13 C9 2.6000 -0.6320 -0.0920 C.ar 1 UNK 0.1177 14 H 3.6520 -0.5820 -0.4100 H 1 UNK 0.1047 @BOND 1 1 10 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 1 @MOLECULE FDBF01256_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.2 1 UNK -0.2686 2 O1 -1.2630 -0.8200 1.0710 O.3 1 UNK -0.4643 3 C -1.8260 -2.0750 1.2540 C.ar 1 UNK 0.1318 4 C1 -2.9320 -2.4730 0.5030 C.ar 1 UNK -0.0109 5 C2 -3.4880 -3.7370 0.6950 C.ar 1 UNK -0.0054 6 C3 -2.9390 -4.6050 1.6400 C.ar 1 UNK -0.0004 7 C4 -1.8330 -4.2070 2.3910 C.ar 1 UNK 0.0031 8 C5 -1.2760 -2.9430 2.1980 C.ar 1 UNK 0.0363 9 N 2.2980 -0.0460 1.0830 N.2 1 UNK -0.2252 10 C6 1.0000 -0.1270 1.4420 C.2 1 UNK 0.1266 11 C7 0.0330 -0.7550 0.6850 C.3 1 UNK 0.2839 12 C8 0.4700 -1.3160 -0.4970 C.2 1 UNK 0.2932 13 N1 1.7520 -1.2730 -0.9180 N.am 1 UNK -0.1542 14 C9 2.6000 -0.6320 -0.0920 C.2 1 UNK 0.1880 15 H -3.3730 -1.7960 -0.2440 H 1 UNK 0.0660 @BOND 1 1 12 2 2 2 11 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 15 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 14 1 12 9 10 2 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 2 @MOLECULE FDBF01256_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.2 1 UNK -0.2686 2 O1 -1.2630 -0.8200 1.0710 O.3 1 UNK -0.4644 3 C -1.8260 -2.0750 1.2540 C.ar 1 UNK 0.1396 4 C1 -2.9320 -2.4730 0.5030 C.ar 1 UNK 0.0369 5 C2 -3.4880 -3.7370 0.6950 C.ar 1 UNK 0.0031 6 C3 -2.9390 -4.6050 1.6400 C.ar 1 UNK 0.0002 7 C4 -1.8330 -4.2070 2.3910 C.ar 1 UNK 0.0031 8 C5 -1.2760 -2.9430 2.1980 C.ar 1 UNK 0.0369 9 N 2.2980 -0.0460 1.0830 N.2 1 UNK -0.2350 10 C6 1.0000 -0.1270 1.4420 C.2 1 UNK 0.0646 11 C7 0.0330 -0.7550 0.6850 C.3 1 UNK 0.2749 12 C8 0.4700 -1.3160 -0.4970 C.2 1 UNK 0.2925 13 N1 1.7520 -1.2730 -0.9180 N.am 1 UNK -0.1542 14 C9 2.6000 -0.6320 -0.0920 C.2 1 UNK 0.1873 15 H 0.7410 0.3490 2.4000 H 1 UNK 0.0831 @BOND 1 1 12 2 2 2 11 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 14 1 11 9 10 2 12 10 11 1 13 10 15 1 14 11 12 1 15 12 13 1 16 13 14 2 @MOLECULE FDBF01256_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4210 -1.9610 -1.3140 O.2 1 UNK -0.2686 2 O1 -1.2630 -0.8200 1.0710 O.3 1 UNK -0.4637 3 C -1.8260 -2.0750 1.2540 C.ar 1 UNK 0.1396 4 C1 -2.9320 -2.4730 0.5030 C.ar 1 UNK 0.0369 5 C2 -3.4880 -3.7370 0.6950 C.ar 1 UNK 0.0031 6 C3 -2.9390 -4.6050 1.6400 C.ar 1 UNK 0.0002 7 C4 -1.8330 -4.2070 2.3910 C.ar 1 UNK 0.0031 8 C5 -1.2760 -2.9430 2.1980 C.ar 1 UNK 0.0369 9 N 2.2980 -0.0460 1.0830 N.2 1 UNK -0.2362 10 C6 1.0000 -0.1270 1.4420 C.2 1 UNK 0.1258 11 C7 0.0330 -0.7550 0.6850 C.3 1 UNK 0.2839 12 C8 0.4700 -1.3160 -0.4970 C.2 1 UNK 0.2926 13 N1 1.7520 -1.2730 -0.9180 N.am 1 UNK -0.1651 14 C9 2.6000 -0.6320 -0.0920 C.2 1 UNK 0.1094 15 H 3.6520 -0.5820 -0.4100 H 1 UNK 0.1019 @BOND 1 1 12 2 2 2 11 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 14 1 11 9 10 2 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 2 16 14 15 1 @MOLECULE FDBF01259_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2751 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2225 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3043 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0898 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0287 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0867 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0023 8 H -1.5160 -2.8200 2.3160 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 @MOLECULE FDBF01259_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2737 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2370 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2057 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1152 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0264 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0579 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0020 8 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 8 1 @MOLECULE FDBF01259_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2733 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2414 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2054 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1153 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0266 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0883 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0241 8 H 2.1540 0.2410 1.0070 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 7 8 1 @MOLECULE FDBF01261_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2748 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2262 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3041 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0902 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0347 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1004 7 C4 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0138 8 C5 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0038 9 C6 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 10 C7 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 11 C8 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 12 C9 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0038 13 H -1.5160 -2.8200 2.3160 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01261_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2730 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2447 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2055 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1117 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0122 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0982 7 C4 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0141 8 C5 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0038 9 C6 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 10 C7 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 11 C8 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 12 C9 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0038 13 H 0.9270 0.2230 0.5440 H 1 UNK 0.0341 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 13 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01261_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2734 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2406 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2054 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1156 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0322 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0724 7 C4 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0182 8 C5 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0041 9 C6 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 10 C7 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 11 C8 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 12 C9 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0041 13 H -1.8800 0.9220 0.3190 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 13 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01261_H_4 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2748 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2262 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3041 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0902 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0347 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1004 7 C4 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0138 8 C5 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0038 9 C6 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 10 C7 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 11 C8 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 12 C9 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0038 13 H -1.5160 -2.8200 2.3160 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01261_H_5 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2730 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2447 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2055 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1117 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0122 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0982 7 C4 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0141 8 C5 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0038 9 C6 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 10 C7 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 11 C8 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 12 C9 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0038 13 H 0.9270 0.2230 0.5440 H 1 UNK 0.0341 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 13 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01261_H_6 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2734 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2406 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2054 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1156 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0322 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0724 7 C4 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0182 8 C5 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0041 9 C6 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 10 C7 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 11 C8 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 12 C9 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0041 13 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 6 13 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01263_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2751 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2225 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3043 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0898 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0287 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0867 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0022 8 C5 2.4890 0.1990 1.2600 C.3 1 UNK 0.0001 9 H -1.5160 -2.8200 2.3160 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 8 1 @MOLECULE FDBF01263_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2737 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2370 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2057 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1152 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0264 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0579 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0019 8 C5 2.4890 0.1990 1.2600 C.3 1 UNK 0.0001 9 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 9 1 9 7 8 1 @MOLECULE FDBF01263_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2733 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2414 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2054 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1156 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0305 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0886 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0023 8 C5 2.4890 0.1990 1.2600 C.3 1 UNK -0.0263 9 H 3.3930 0.5530 0.7420 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF01264_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2749 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2254 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2799 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0896 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0066 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0828 7 C4 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0934 8 C5 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 9 H 0.9270 0.2230 0.5440 H 1 UNK 0.0337 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 5 9 1 9 7 8 1 @MOLECULE FDBF01264_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2752 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2212 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2798 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0936 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0263 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0564 7 C4 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0934 8 C5 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 9 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 9 1 9 7 8 1 @MOLECULE FDBF01264_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2752 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2212 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2798 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0935 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0245 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0563 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0019 8 C5 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0934 9 C6 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 10 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 10 1 10 8 9 1 @MOLECULE FDBF01264_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2749 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2257 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2795 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0935 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0247 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0867 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0242 8 C5 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0935 9 C6 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 10 H 2.1540 0.2410 1.0070 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF01266_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2745 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2290 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2796 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0899 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0102 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0966 7 C4 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0141 8 C5 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0038 9 C6 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 10 C7 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 11 C8 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 12 C9 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0038 13 C10 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0934 14 C11 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 15 H 0.9270 0.2230 0.5440 H 1 UNK 0.0340 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 5 15 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 @MOLECULE FDBF01266_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2749 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2249 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2795 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0939 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0302 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0709 7 C4 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0182 8 C5 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0041 9 C6 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 10 C7 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 11 C8 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 12 C9 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0041 13 C10 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0935 14 C11 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 15 H -1.8800 0.9220 0.3190 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 15 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 @MOLECULE FDBF01266_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2745 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2290 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2796 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0899 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0102 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0966 7 C4 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0141 8 C5 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0038 9 C6 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 10 C7 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 11 C8 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 12 C9 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0038 13 C10 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0934 14 C11 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 15 H 0.9270 0.2230 0.5440 H 1 UNK 0.0340 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 5 15 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 @MOLECULE FDBF01266_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2749 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2249 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2795 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0939 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0302 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0709 7 C4 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0182 8 C5 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0041 9 C6 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 10 C7 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 11 C8 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 12 C9 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0041 13 C10 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0935 14 C11 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 15 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 15 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 @MOLECULE FDBF01267_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2748 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2261 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3041 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0901 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0323 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1003 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0026 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0138 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0038 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0038 14 H -1.5160 -2.8200 2.3160 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01267_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2734 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2406 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2054 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1156 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0300 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0723 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0023 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0182 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0041 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0041 14 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 14 1 9 6 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01267_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2730 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2450 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2051 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1156 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0303 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1018 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0238 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0138 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0038 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0038 14 H 2.1540 0.2410 1.0070 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 8 1 9 7 14 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01267_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2748 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2261 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3041 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0901 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0323 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1003 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0026 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0138 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0038 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0038 14 H -1.5160 -2.8200 2.3160 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01267_H_5 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2734 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2406 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2054 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1156 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0300 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0723 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0023 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0182 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0041 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0041 14 H -1.8800 0.9220 0.3190 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 8 1 9 6 14 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01267_H_6 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2730 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2450 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2051 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1156 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0303 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1018 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0238 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0138 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0038 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0038 14 H 2.1540 0.2410 1.0070 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 8 1 9 7 14 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01268_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2751 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2225 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3043 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0899 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0301 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0868 7 O1 6.3240 0.3030 -0.4430 O.3 1 UNK -0.3508 8 C4 5.2080 0.3760 -1.3310 C.3 1 UNK 0.1595 9 C5 3.9440 -0.1250 -0.6380 C.3 1 UNK 0.1046 10 N1 3.6900 0.6690 0.5720 N.3 1 UNK -0.2685 11 C6 4.8570 0.6150 1.4640 C.3 1 UNK 0.1046 12 C7 6.0990 1.0990 0.7210 C.3 1 UNK 0.1595 13 C8 1.2800 0.3530 0.3490 C.3 1 UNK 0.0195 14 C9 2.4890 0.1990 1.2600 C.3 1 UNK 0.0723 15 H -1.5160 -2.8200 2.3160 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 5 13 1 9 7 8 1 10 7 12 1 11 8 9 1 12 9 10 1 13 10 14 1 14 10 11 1 15 11 12 1 16 13 14 1 @MOLECULE FDBF01268_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2737 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2370 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2057 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1153 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0278 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0579 7 O1 6.3240 0.3030 -0.4430 O.3 1 UNK -0.3508 8 C4 5.2080 0.3760 -1.3310 C.3 1 UNK 0.1595 9 C5 3.9440 -0.1250 -0.6380 C.3 1 UNK 0.1046 10 N1 3.6900 0.6690 0.5720 N.3 1 UNK -0.2685 11 C6 4.8570 0.6150 1.4640 C.3 1 UNK 0.1046 12 C7 6.0990 1.0990 0.7210 C.3 1 UNK 0.1595 13 C8 1.2800 0.3530 0.3490 C.3 1 UNK 0.0193 14 C9 2.4890 0.1990 1.2600 C.3 1 UNK 0.0723 15 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 13 1 8 6 15 1 9 7 8 1 10 7 12 1 11 8 9 1 12 9 10 1 13 10 14 1 14 10 11 1 15 11 12 1 16 13 14 1 @MOLECULE FDBF01270_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2748 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2261 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3041 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0901 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0323 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1003 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0025 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0138 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0038 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0038 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK 0.0001 15 H -1.5160 -2.8200 2.3160 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 8 1 10 7 14 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF01270_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2734 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2406 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2054 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1156 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0300 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0723 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0022 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0182 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0041 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0041 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK 0.0001 15 H -1.8800 0.9220 0.3190 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 8 1 9 6 15 1 10 7 14 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF01270_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2730 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2450 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2051 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1159 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0341 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1021 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0020 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0138 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0038 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0038 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK -0.0263 15 H 3.3930 0.5530 0.7420 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 8 1 9 7 14 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF01270_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2748 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2261 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3041 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0901 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0323 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1003 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0025 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0138 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0038 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0038 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK 0.0001 15 H -1.5160 -2.8200 2.3160 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 8 1 10 7 14 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF01270_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2734 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2406 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2054 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1156 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0300 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0723 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0022 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0182 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0041 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0041 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK 0.0001 15 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 15 1 9 6 8 1 10 7 14 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF01270_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2730 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2450 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2051 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1159 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0341 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1021 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0020 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0138 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0038 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0038 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK -0.0263 15 H 3.3930 0.5530 0.7420 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 8 1 9 7 14 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF01272_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2749 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2249 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2795 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0938 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0281 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0708 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0023 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0182 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0041 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0041 14 C11 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0935 15 C12 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 16 H -1.8800 0.9220 0.3190 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 8 1 10 6 16 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 1 @MOLECULE FDBF01272_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2745 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2293 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2793 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0938 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0283 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1002 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0239 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0138 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0038 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0038 14 C11 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0935 15 C12 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 16 H 2.1540 0.2410 1.0070 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 8 1 10 7 16 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 1 @MOLECULE FDBF01272_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2749 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2249 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2795 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0938 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0281 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0708 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0023 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0182 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0041 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0041 14 C11 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0935 15 C12 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 16 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 16 1 10 6 8 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 1 @MOLECULE FDBF01272_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2745 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2293 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2793 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0938 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0283 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1002 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0239 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0138 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0038 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0038 14 C11 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0935 15 C12 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 16 H 2.1540 0.2410 1.0070 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 8 1 10 7 16 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 1 @MOLECULE FDBF01273_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2752 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2212 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2798 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0935 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0245 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0563 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0019 8 C5 2.4890 0.1990 1.2600 C.3 1 UNK 0.0001 9 C6 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0934 10 C7 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 11 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 11 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF01273_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2749 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2257 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2795 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0938 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0286 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0870 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0023 8 C5 2.4890 0.1990 1.2600 C.3 1 UNK -0.0263 9 C6 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0935 10 C7 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 11 H 3.3930 0.5530 0.7420 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 8 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF01275_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2749 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2249 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2795 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0938 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0281 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0708 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0022 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0182 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0041 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0041 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK 0.0001 15 C12 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0935 16 C13 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 17 H -1.8800 0.9220 0.3190 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 8 1 10 6 17 1 11 7 14 1 12 8 9 ar 13 8 13 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 15 16 1 @MOLECULE FDBF01275_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2745 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2293 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2793 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0941 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0322 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1005 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0020 8 C5 -1.1790 -0.4810 -1.2210 C.ar 1 UNK -0.0138 9 C6 -1.0620 0.4800 -2.2270 C.ar 1 UNK -0.0038 10 C7 -0.9040 0.0850 -3.5550 C.ar 1 UNK -0.0003 11 C8 -0.8640 -1.2720 -3.8800 C.ar 1 UNK -0.0000 12 C9 -0.9810 -2.2320 -2.8750 C.ar 1 UNK -0.0003 13 C10 -1.1380 -1.8370 -1.5470 C.ar 1 UNK -0.0038 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK -0.0263 15 C12 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0935 16 C13 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 17 H 3.3930 0.5530 0.7420 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 8 1 10 7 14 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 17 1 18 15 16 1 @MOLECULE FDBF01275_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2749 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2249 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2795 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0938 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0281 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0708 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK 0.0022 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0182 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0041 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0041 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK 0.0001 15 C12 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0935 16 C13 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 17 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 17 1 10 6 8 1 11 7 14 1 12 8 9 ar 13 8 13 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 15 16 1 @MOLECULE FDBF01275_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2745 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2293 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2793 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0941 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0322 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.1005 7 C4 1.2800 0.3530 0.3490 C.3 1 UNK -0.0020 8 C5 -2.0940 1.3140 0.3450 C.ar 1 UNK -0.0138 9 C6 -3.3790 1.4370 -0.1770 C.ar 1 UNK -0.0038 10 C7 -4.0460 2.6590 -0.0960 C.ar 1 UNK -0.0003 11 C8 -3.4260 3.7540 0.5060 C.ar 1 UNK -0.0000 12 C9 -2.1380 3.6270 1.0260 C.ar 1 UNK -0.0003 13 C10 -1.4710 2.4050 0.9460 C.ar 1 UNK -0.0038 14 C11 2.4890 0.1990 1.2600 C.3 1 UNK -0.0263 15 C12 -1.6000 -3.1040 2.4990 C.3 1 UNK 0.0935 16 C13 -1.5900 -4.3460 1.6330 C.3 1 UNK 0.0233 17 H 3.3930 0.5530 0.7420 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 8 1 10 7 14 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 17 1 18 15 16 1 @MOLECULE FDBF01276_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2751 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2225 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.3043 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.0899 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0308 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0868 7 H -1.5160 -2.8200 2.3160 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF01276_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2734 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2411 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2058 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1114 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0085 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0844 7 H 0.9270 0.2230 0.5440 H 1 UNK 0.0338 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF01276_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3800 -1.2240 1.0720 O.2 1 UNK -0.2737 2 C -2.1610 -1.1020 1.0670 C.2 1 UNK 0.2370 3 N -1.2530 -1.9230 1.7380 N.am 1 UNK -0.2057 4 C1 0.1180 -1.5700 1.4880 C.3 1 UNK 0.1153 5 C2 0.0100 -0.1150 1.0500 C.3 1 UNK 0.0283 6 C3 -1.3530 -0.0420 0.2550 C.3 1 UNK 0.0580 7 H -1.2290 -0.3530 -0.7930 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF01276_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5930 -0.5300 0.6980 O.2 1 UNK -0.2734 2 C 3.5500 -0.1550 0.1860 C.2 1 UNK 0.2411 3 N 2.6090 0.7130 0.7310 N.am 1 UNK -0.2115 4 C1 1.4650 0.9020 -0.1160 C.3 1 UNK 0.0741 5 C2 1.9390 0.4230 -1.4750 C.3 1 UNK 0.0270 6 C3 3.0260 -0.6030 -1.1560 C.3 1 UNK 0.0882 7 H 0.6580 0.2800 0.2980 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 @MOLECULE FDBF01277_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.4140 3.1040 0.6420 Cl 1 UNK -0.0828 2 C 3.5790 1.6110 0.3980 C.ar 1 UNK 0.0535 3 C1 4.1890 0.5240 -0.2290 C.ar 1 UNK -0.0328 4 C2 3.4830 -0.6630 -0.4050 C.ar 1 UNK 0.0187 5 C3 2.1680 -0.7430 0.0540 C.ar 1 UNK 0.1914 6 S 1.2870 -2.2550 -0.1770 S.O2 1 UNK 0.1833 7 O 1.1660 -2.4160 -1.6150 O.2 1 UNK -0.1250 8 O1 1.9960 -3.2400 0.6190 O.2 1 UNK -0.1250 9 N -0.1980 -2.0370 0.4550 N.2 1 UNK 0.0951 10 C4 -0.5420 -0.9100 0.9980 C.2 1 UNK 0.3681 11 N1 0.2160 0.2300 1.1370 N.pl3 1 UNK -0.0065 12 C5 1.5340 0.3270 0.6830 C.ar 1 UNK 0.2048 13 C6 2.2610 1.5120 0.8510 C.ar 1 UNK 0.0567 14 C7 -1.9480 -0.8300 1.5520 C.3 1 UNK 0.1365 15 H 5.2240 0.5680 -0.5980 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 ar 3 2 13 ar 4 3 15 1 5 3 4 ar 6 4 5 ar 7 5 6 1 8 5 12 ar 9 6 7 2 10 6 9 1 11 6 8 2 12 9 10 2 13 10 11 1 14 10 14 1 15 11 12 1 16 12 13 ar @MOLECULE FDBF01277_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.4140 3.1040 0.6420 Cl 1 UNK -0.0821 2 C 3.5790 1.6110 0.3980 C.ar 1 UNK 0.0613 3 C1 4.1890 0.5240 -0.2290 C.ar 1 UNK 0.0131 4 C2 3.4830 -0.6630 -0.4050 C.ar 1 UNK 0.0270 5 C3 2.1680 -0.7430 0.0540 C.ar 1 UNK 0.1920 6 S 1.2870 -2.2550 -0.1770 S.O2 1 UNK 0.1833 7 O 1.1660 -2.4160 -1.6150 O.2 1 UNK -0.1250 8 O1 1.9960 -3.2400 0.6190 O.2 1 UNK -0.1250 9 N -0.1980 -2.0370 0.4550 N.2 1 UNK 0.0948 10 C4 -0.5420 -0.9100 0.9980 C.2 1 UNK 0.3632 11 N1 0.2160 0.2300 1.1370 N.pl3 1 UNK -0.0068 12 C5 1.5340 0.3270 0.6830 C.ar 1 UNK 0.2049 13 C6 2.2610 1.5120 0.8510 C.ar 1 UNK 0.0573 14 C7 -1.9480 -0.8300 1.5520 C.3 1 UNK 0.0979 15 H -2.6020 -0.4660 0.7460 H 1 UNK 0.0442 @BOND 1 1 2 1 2 2 3 ar 3 2 13 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 7 5 12 ar 8 6 7 2 9 6 9 1 10 6 8 2 11 9 10 2 12 10 11 1 13 10 14 1 14 11 12 1 15 12 13 ar 16 14 15 1 @MOLECULE FDBF01278_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.4140 3.1040 0.6420 Cl 1 UNK -0.0828 2 C 3.5790 1.6110 0.3980 C.ar 1 UNK 0.0513 3 C1 4.1890 0.5240 -0.2290 C.ar 1 UNK -0.0330 4 C2 3.4830 -0.6630 -0.4050 C.ar 1 UNK 0.0143 5 C3 2.1680 -0.7430 0.0540 C.ar 1 UNK 0.1438 6 S 1.2870 -2.2550 -0.1770 S.O2 1 UNK 0.1030 7 O 1.1660 -2.4160 -1.6150 O.2 1 UNK -0.1462 8 O1 1.9960 -3.2400 0.6190 O.2 1 UNK -0.1462 9 N -0.1980 -2.0370 0.4550 N.2 1 UNK -0.1079 10 C4 -0.5420 -0.9100 0.9980 C.2 1 UNK 0.2081 11 N1 0.2160 0.2300 1.1370 N.pl3 1 UNK -0.1890 12 C5 1.5340 0.3270 0.6830 C.ar 1 UNK 0.0921 13 C6 2.2610 1.5120 0.8510 C.ar 1 UNK 0.0287 14 H 5.2240 0.5680 -0.5980 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 ar 3 2 13 ar 4 3 14 1 5 3 4 ar 6 4 5 ar 7 5 6 1 8 5 12 ar 9 6 7 2 10 6 9 1 11 6 8 2 12 9 10 2 13 10 11 1 14 11 12 1 15 12 13 ar @MOLECULE FDBF01278_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.4140 3.1040 0.6420 Cl 1 UNK -0.0822 2 C 3.5790 1.6110 0.3980 C.ar 1 UNK 0.0590 3 C1 4.1890 0.5240 -0.2290 C.ar 1 UNK 0.0129 4 C2 3.4830 -0.6630 -0.4050 C.ar 1 UNK 0.0226 5 C3 2.1680 -0.7430 0.0540 C.ar 1 UNK 0.1444 6 S 1.2870 -2.2550 -0.1770 S.O2 1 UNK 0.1023 7 O 1.1660 -2.4160 -1.6150 O.2 1 UNK -0.1462 8 O1 1.9960 -3.2400 0.6190 O.2 1 UNK -0.1462 9 N -0.1980 -2.0370 0.4550 N.2 1 UNK -0.1196 10 C4 -0.5420 -0.9100 0.9980 C.2 1 UNK 0.1277 11 N1 0.2160 0.2300 1.1370 N.pl3 1 UNK -0.1989 12 C5 1.5340 0.3270 0.6830 C.ar 1 UNK 0.0914 13 C6 2.2610 1.5120 0.8510 C.ar 1 UNK 0.0293 14 H -1.5640 -0.8520 1.4010 H 1 UNK 0.1035 @BOND 1 1 2 1 2 2 3 ar 3 2 13 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 7 5 12 ar 8 6 7 2 9 6 9 1 10 6 8 2 11 9 10 2 12 10 11 1 13 10 14 1 14 11 12 1 15 12 13 ar @MOLECULE FDBF01279_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0260 1.9780 0.6860 N.pl3 1 UNK -0.2422 2 C -2.8050 1.9680 -0.5230 C.3 1 UNK 0.0866 3 O 4.2380 1.9580 1.7560 O.2 1 UNK -0.2667 4 C1 3.5840 1.4830 0.8120 C.2 1 UNK 0.2842 5 N1 4.1840 0.7900 -0.2460 N.am 1 UNK -0.0837 6 C2 -0.6430 1.8550 0.7170 C.ar 1 UNK 0.0649 7 C3 0.0710 1.7120 -0.4720 C.ar 1 UNK 0.0162 8 C4 1.4600 1.5900 -0.4410 C.ar 1 UNK 0.0059 9 C5 2.1350 1.6100 0.7790 C.ar 1 UNK 0.0567 10 C6 1.4210 1.7530 1.9690 C.ar 1 UNK 0.0059 11 C7 0.0320 1.8760 1.9380 C.ar 1 UNK 0.0162 12 H -3.8720 2.0760 -0.2770 H 1 UNK 0.0557 @BOND 1 1 2 1 2 1 6 1 3 2 12 1 4 3 4 2 5 4 5 am 6 4 9 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01279_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0710 2.2750 1.2800 O.2 1 UNK -0.2686 2 C 3.3280 1.6910 0.4960 C.2 1 UNK 0.2614 3 N 3.7290 0.6930 -0.3820 N.am 1 UNK -0.2301 4 N1 -2.2040 3.0040 0.4140 N.pl3 1 UNK -0.2357 5 C1 -2.8460 3.5500 1.5930 C.3 1 UNK 0.1355 6 C2 -0.8320 2.6780 0.4350 C.ar 1 UNK 0.0654 7 C3 -0.2230 2.1540 -0.7060 C.ar 1 UNK 0.0162 8 C4 1.1350 1.8320 -0.6860 C.ar 1 UNK 0.0059 9 C5 1.8820 2.0340 0.4750 C.ar 1 UNK 0.0549 10 C6 1.2720 2.5570 1.6150 C.ar 1 UNK 0.0059 11 C7 -0.0840 2.8790 1.5950 C.ar 1 UNK 0.0162 12 H 4.7700 0.3420 -0.4420 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 12 1 5 4 6 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01279_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0710 2.2750 1.2800 O.2 1 UNK -0.2667 2 C 3.3280 1.6910 0.4960 C.2 1 UNK 0.2842 3 N 3.7290 0.6930 -0.3820 N.am 1 UNK -0.0837 4 N1 -2.2040 3.0040 0.4140 N.pl3 1 UNK -0.3313 5 C1 -2.8460 3.5500 1.5930 C.3 1 UNK 0.1085 6 C2 -0.8320 2.6780 0.4350 C.ar 1 UNK 0.0447 7 C3 -0.2230 2.1540 -0.7060 C.ar 1 UNK 0.0144 8 C4 1.1350 1.8320 -0.6860 C.ar 1 UNK 0.0059 9 C5 1.8820 2.0340 0.4750 C.ar 1 UNK 0.0567 10 C6 1.2720 2.5570 1.6150 C.ar 1 UNK 0.0059 11 C7 -0.0840 2.8790 1.5950 C.ar 1 UNK 0.0144 12 H -2.7970 2.8580 -0.5010 H 1 UNK 0.1469 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 4 12 1 5 4 6 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01279_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9860 2.8120 -0.7910 C.3 1 UNK 0.0648 2 O 4.0710 2.2750 1.2800 O.2 1 UNK -0.2667 3 C1 3.3280 1.6910 0.4960 C.2 1 UNK 0.2842 4 N 3.7290 0.6930 -0.3820 N.am 1 UNK -0.0837 5 N1 -2.2040 3.0040 0.4140 N.pl3 1 UNK -0.3098 6 C2 -2.8460 3.5500 1.5930 C.3 1 UNK 0.1119 7 C3 -0.8320 2.6780 0.4350 C.ar 1 UNK 0.0476 8 C4 -0.2230 2.1540 -0.7060 C.ar 1 UNK 0.0147 9 C5 1.1350 1.8320 -0.6860 C.ar 1 UNK 0.0059 10 C6 1.8820 2.0340 0.4750 C.ar 1 UNK 0.0567 11 C7 1.2720 2.5570 1.6150 C.ar 1 UNK 0.0059 12 C8 -0.0840 2.8790 1.5950 C.ar 1 UNK 0.0147 13 H -3.3000 1.7620 -0.8830 H 1 UNK 0.0538 @BOND 1 1 13 1 2 1 5 1 3 2 3 2 4 3 4 am 5 3 10 1 6 5 7 1 7 5 6 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01279_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9860 2.8120 -0.7910 C.3 1 UNK 0.1122 2 O 4.0710 2.2750 1.2800 O.2 1 UNK -0.2686 3 C1 3.3280 1.6910 0.4960 C.2 1 UNK 0.2614 4 N 3.7290 0.6930 -0.3820 N.am 1 UNK -0.2301 5 N1 -2.2040 3.0040 0.4140 N.pl3 1 UNK -0.3041 6 C2 -2.8460 3.5500 1.5930 C.3 1 UNK 0.1122 7 C3 -0.8320 2.6780 0.4350 C.ar 1 UNK 0.0479 8 C4 -0.2230 2.1540 -0.7060 C.ar 1 UNK 0.0147 9 C5 1.1350 1.8320 -0.6860 C.ar 1 UNK 0.0058 10 C6 1.8820 2.0340 0.4750 C.ar 1 UNK 0.0549 11 C7 1.2720 2.5570 1.6150 C.ar 1 UNK 0.0058 12 C8 -0.0840 2.8790 1.5950 C.ar 1 UNK 0.0147 13 H 4.7700 0.3420 -0.4420 H 1 UNK 0.1731 @BOND 1 1 5 1 2 2 3 2 3 3 4 am 4 3 10 1 5 4 13 1 6 5 7 1 7 5 6 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01282_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.9680 9.9380 1.1630 N.3 1 UNK -0.2674 2 C 6.7180 10.5720 0.7010 C.3 1 UNK 0.0989 3 C1 6.9630 12.0240 0.2800 C.ar 1 UNK -0.0107 4 C2 7.9610 12.7740 0.9090 C.ar 1 UNK -0.0235 5 C3 8.8870 12.1470 1.9500 C.3 1 UNK 0.0434 6 C4 8.4680 10.7070 2.3190 C.3 1 UNK 0.0771 7 C5 8.1220 14.1230 0.5830 C.ar 1 UNK -0.0051 8 C6 7.3150 14.7280 -0.3870 C.ar 1 UNK -0.0087 9 C7 6.3540 13.9660 -1.0580 C.ar 1 UNK -0.0454 10 C8 6.1990 12.6160 -0.7290 C.ar 1 UNK -0.0116 11 C9 7.6880 8.5720 1.6310 C.3 1 UNK 0.0899 12 H 5.7310 14.4320 -1.8350 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 11 1 3 1 6 1 4 2 3 1 5 3 10 ar 6 3 4 ar 7 4 7 ar 8 4 5 1 9 5 6 1 10 7 8 ar 11 8 9 ar 12 9 12 1 13 9 10 ar @MOLECULE FDBF01282_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.9680 9.9380 1.1630 N.3 1 UNK -0.2674 2 C 6.7180 10.5720 0.7010 C.3 1 UNK 0.0989 3 C1 6.9630 12.0240 0.2800 C.ar 1 UNK -0.0101 4 C2 7.9610 12.7740 0.9090 C.ar 1 UNK -0.0240 5 C3 8.8870 12.1470 1.9500 C.3 1 UNK 0.0434 6 C4 8.4680 10.7070 2.3190 C.3 1 UNK 0.0771 7 C5 8.1220 14.1230 0.5830 C.ar 1 UNK -0.0128 8 C6 7.3150 14.7280 -0.3870 C.ar 1 UNK -0.0454 9 C7 6.3540 13.9660 -1.0580 C.ar 1 UNK -0.0086 10 C8 6.1990 12.6160 -0.7290 C.ar 1 UNK -0.0038 11 C9 7.6880 8.5720 1.6310 C.3 1 UNK 0.0899 12 H 7.4280 15.7950 -0.6310 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 11 1 3 1 6 1 4 2 3 1 5 3 10 ar 6 3 4 ar 7 4 7 ar 8 4 5 1 9 5 6 1 10 7 8 ar 11 8 9 ar 12 8 12 1 13 9 10 ar @MOLECULE FDBF01282_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.9680 9.9380 1.1630 N.4 1 UNK 0.3884 2 C 6.7180 10.5720 0.7010 C.3 1 UNK -0.0503 3 C1 6.9630 12.0240 0.2800 C.ar 1 UNK -0.0472 4 C2 7.9610 12.7740 0.9090 C.ar 1 UNK -0.0302 5 C3 8.8870 12.1470 1.9500 C.3 1 UNK 0.0032 6 C4 8.4680 10.7070 2.3190 C.3 1 UNK -0.0723 7 C5 8.1220 14.1230 0.5830 C.ar 1 UNK -0.0047 8 C6 7.3150 14.7280 -0.3870 C.ar 1 UNK -0.0003 9 C7 6.3540 13.9660 -1.0580 C.ar 1 UNK -0.0004 10 C8 6.1990 12.6160 -0.7290 C.ar 1 UNK -0.0066 11 C9 7.6880 8.5720 1.6310 C.3 1 UNK -0.1002 12 H 8.6960 9.8890 0.3390 H 1 UNK -0.0793 @BOND 1 1 12 1 2 1 2 1 3 1 11 1 4 1 6 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 7 ar 9 4 5 1 10 5 6 1 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF01282_H_4 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.9680 9.9380 1.1630 N.3 1 UNK -0.2724 2 C 6.7180 10.5720 0.7010 C.3 1 UNK 0.0576 3 C1 6.9630 12.0240 0.2800 C.ar 1 UNK -0.0157 4 C2 7.9610 12.7740 0.9090 C.ar 1 UNK -0.0238 5 C3 8.8870 12.1470 1.9500 C.3 1 UNK 0.0434 6 C4 8.4680 10.7070 2.3190 C.3 1 UNK 0.0768 7 C5 8.1220 14.1230 0.5830 C.ar 1 UNK -0.0045 8 C6 7.3150 14.7280 -0.3870 C.ar 1 UNK -0.0003 9 C7 6.3540 13.9660 -1.0580 C.ar 1 UNK -0.0003 10 C8 6.1990 12.6160 -0.7290 C.ar 1 UNK -0.0036 11 C9 7.6880 8.5720 1.6310 C.3 1 UNK 0.0896 12 H 6.2070 9.9970 -0.0850 H 1 UNK 0.0532 @BOND 1 1 2 1 2 1 11 1 3 1 6 1 4 2 12 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 7 ar 9 4 5 1 10 5 6 1 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF01282_H_5 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 22.3920 1.9490 -1.4750 N.3 1 UNK -0.2724 2 C 23.4180 0.9890 -1.0070 C.3 1 UNK 0.0576 3 C1 24.6720 1.5770 -0.3580 C.ar 1 UNK -0.0157 4 C2 25.1430 2.8020 -0.8280 C.ar 1 UNK -0.0238 5 C3 24.3410 3.5160 -1.9070 C.3 1 UNK 0.0434 6 C4 22.8500 3.3540 -1.5460 C.3 1 UNK 0.0768 7 C5 26.3190 3.3510 -0.3120 C.ar 1 UNK -0.0045 8 C6 27.0350 2.6700 0.6790 C.ar 1 UNK -0.0003 9 C7 26.5540 1.4510 1.1700 C.ar 1 UNK -0.0003 10 C8 25.3580 0.9240 0.6690 C.ar 1 UNK -0.0036 11 C9 22.0310 1.5170 -2.8340 C.3 1 UNK 0.0896 12 H 23.0520 0.0540 -0.5570 H 1 UNK 0.0532 @BOND 1 1 11 1 2 1 6 1 3 1 2 1 4 2 12 1 5 2 3 1 6 3 4 ar 7 3 10 ar 8 4 5 1 9 4 7 ar 10 5 6 1 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF01282_H_6 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -8.3490 2.3090 -0.9290 N.3 1 UNK -0.2724 2 C -9.5130 1.7150 -0.2330 C.3 1 UNK 0.0576 3 C1 -10.7550 2.5960 -0.1000 C.ar 1 UNK -0.0157 4 C2 -10.7740 3.9010 -0.5970 C.ar 1 UNK -0.0238 5 C3 -9.5320 4.4740 -1.2680 C.3 1 UNK 0.0434 6 C4 -8.7530 3.3180 -1.9270 C.3 1 UNK 0.0768 7 C5 -11.9340 4.6710 -0.4860 C.ar 1 UNK -0.0045 8 C6 -13.0930 4.1350 0.0870 C.ar 1 UNK -0.0003 9 C7 -13.0660 2.8340 0.6030 C.ar 1 UNK -0.0003 10 C8 -11.8930 2.0810 0.5210 C.ar 1 UNK -0.0036 11 C9 -7.7150 1.2130 -1.6780 C.3 1 UNK 0.0896 12 H -9.2710 1.2480 0.7330 H 1 UNK 0.0532 @BOND 1 1 6 1 2 1 11 1 3 1 2 1 4 2 3 1 5 2 12 1 6 3 4 ar 7 3 10 ar 8 4 5 1 9 4 7 ar 10 5 6 1 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF01282_H_7 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.9950 1.8370 -0.0740 C.ar 1 UNK -0.0157 2 C1 -10.1270 3.1870 0.2600 C.ar 1 UNK -0.0238 3 C2 -11.3750 3.7180 0.5910 C.ar 1 UNK -0.0045 4 C3 -12.5080 2.9000 0.5950 C.ar 1 UNK -0.0003 5 C4 -12.3760 1.5410 0.3000 C.ar 1 UNK -0.0003 6 C5 -11.1160 1.0010 0.0090 C.ar 1 UNK -0.0036 7 C6 -8.9020 4.0910 0.2670 C.3 1 UNK 0.0434 8 C7 -7.9800 3.6520 -0.8830 C.3 1 UNK 0.0768 9 N -7.5220 2.2600 -0.7250 N.3 1 UNK -0.2724 10 C8 -8.6290 1.2930 -0.5160 C.3 1 UNK 0.0576 11 C9 -6.7510 1.9790 -1.9490 C.3 1 UNK 0.0896 12 H -8.6920 0.4750 -1.2490 H 1 UNK 0.0532 @BOND 1 1 10 1 2 1 6 ar 3 1 2 ar 4 2 7 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 11 9 11 1 12 9 10 1 13 10 12 1 @MOLECULE FDBF01282_H_8 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.9950 1.8370 -0.0740 C.ar 1 UNK -0.0178 2 C1 -10.1270 3.1870 0.2600 C.ar 1 UNK -0.0240 3 C2 -11.3750 3.7180 0.5910 C.ar 1 UNK -0.0045 4 C3 -12.5080 2.9000 0.5950 C.ar 1 UNK -0.0010 5 C4 -12.3760 1.5410 0.3000 C.ar 1 UNK -0.0086 6 C5 -11.1160 1.0010 0.0090 C.ar 1 UNK -0.0480 7 C6 -8.9020 4.0910 0.2670 C.3 1 UNK 0.0434 8 C7 -7.9800 3.6520 -0.8830 C.3 1 UNK 0.0771 9 N -7.5220 2.2600 -0.7250 N.3 1 UNK -0.2675 10 C8 -8.6290 1.2930 -0.5160 C.3 1 UNK 0.0983 11 C9 -6.7510 1.9790 -1.9490 C.3 1 UNK 0.0899 12 H -11.0040 -0.0810 -0.1530 H 1 UNK 0.0627 @BOND 1 1 10 1 2 1 6 ar 3 1 2 ar 4 2 7 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 12 1 10 7 8 1 11 8 9 1 12 9 11 1 13 9 10 1 @MOLECULE FDBF01282_H_9 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.4220 2.0380 -1.1570 N.4 1 UNK 0.3884 2 C 6.4130 1.6110 -2.1430 C.3 1 UNK -0.1002 3 C1 8.3510 0.9430 -0.7870 C.3 1 UNK -0.0503 4 C2 9.7710 1.3590 -0.3780 C.ar 1 UNK -0.0472 5 C3 10.1590 2.7020 -0.4240 C.ar 1 UNK -0.0302 6 C4 9.1740 3.7800 -0.8570 C.3 1 UNK 0.0032 7 C5 8.1330 3.1550 -1.8030 C.3 1 UNK -0.0723 8 C6 11.4580 3.0750 -0.0750 C.ar 1 UNK -0.0047 9 C7 12.3910 2.1100 0.3160 C.ar 1 UNK -0.0003 10 C8 11.9980 0.7700 0.3960 C.ar 1 UNK -0.0004 11 C9 10.6940 0.3980 0.0470 C.ar 1 UNK -0.0066 12 H 6.9080 2.4080 -0.2580 H 1 UNK -0.0793 @BOND 1 1 2 1 2 1 7 1 3 1 3 1 4 1 12 1 5 3 4 1 6 4 5 ar 7 4 11 ar 8 5 6 1 9 5 8 ar 10 6 7 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01287_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 22.4010 -4.8450 -0.8010 C.3 1 UNK 0.0963 2 C1 22.1920 -6.3670 -0.9150 C.3 1 UNK 0.0582 3 C2 20.7280 -6.6720 -1.2770 C.3 1 UNK 0.1566 4 C3 19.8660 -6.0450 -0.1700 C.3 1 UNK 0.0650 5 C4 20.1640 -4.5310 -0.1100 C.3 1 UNK 0.1442 6 O 21.5420 -4.3150 0.2220 O.3 1 UNK -0.3602 7 O1 20.5340 -8.0880 -1.2940 O.3 1 UNK -0.2230 8 H 23.4530 -4.6500 -0.5450 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 8 1 3 1 6 1 4 2 3 1 5 3 7 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF01287_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 22.4010 -4.8450 -0.8010 C.3 1 UNK 0.1404 2 C1 22.1920 -6.3670 -0.9150 C.3 1 UNK 0.0379 3 C2 20.7280 -6.6720 -1.2770 C.3 1 UNK 0.1530 4 C3 19.8660 -6.0450 -0.1700 C.3 1 UNK 0.0647 5 C4 20.1640 -4.5310 -0.1100 C.3 1 UNK 0.1448 6 O 21.5420 -4.3150 0.2220 O.3 1 UNK -0.3539 7 O1 20.5340 -8.0880 -1.2940 O.3 1 UNK -0.2233 8 H 22.8830 -6.8170 -1.6440 H 1 UNK 0.0365 @BOND 1 1 2 1 2 1 6 1 3 2 8 1 4 2 3 1 5 3 7 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF01287_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 22.4010 -4.8450 -0.8010 C.3 1 UNK 0.1442 2 C1 22.1920 -6.3670 -0.9150 C.3 1 UNK 0.0650 3 C2 20.7280 -6.6720 -1.2770 C.3 1 UNK 0.1566 4 C3 19.8660 -6.0450 -0.1700 C.3 1 UNK 0.0582 5 C4 20.1640 -4.5310 -0.1100 C.3 1 UNK 0.0963 6 O 21.5420 -4.3150 0.2220 O.3 1 UNK -0.3602 7 O1 20.5340 -8.0880 -1.2940 O.3 1 UNK -0.2230 8 H 19.5180 -4.0440 0.6350 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 8 1 @MOLECULE FDBF01287_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 22.4010 -4.8450 -0.8010 C.3 1 UNK 0.1448 2 C1 22.1920 -6.3670 -0.9150 C.3 1 UNK 0.0647 3 C2 20.7280 -6.6720 -1.2770 C.3 1 UNK 0.1530 4 C3 19.8660 -6.0450 -0.1700 C.3 1 UNK 0.0379 5 C4 20.1640 -4.5310 -0.1100 C.3 1 UNK 0.1404 6 O 21.5420 -4.3150 0.2220 O.3 1 UNK -0.3539 7 O1 20.5340 -8.0880 -1.2940 O.3 1 UNK -0.2233 8 H 18.7940 -6.2380 -0.3280 H 1 UNK 0.0365 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF01288_H_10 22 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9140 -2.1310 -1.3510 C.ar 1 UNK 0.0142 2 C1 -0.9700 -2.4990 -0.3930 C.ar 1 UNK 0.0439 3 C2 -0.6060 -1.6470 0.6330 C.ar 1 UNK -0.0065 4 C3 -1.2280 -0.4110 0.7980 C.ar 1 UNK -0.0030 5 C4 -2.1740 -0.0200 -0.1590 C.ar 1 UNK -0.0002 6 C5 -2.5180 -0.8730 -1.2220 C.ar 1 UNK 0.0012 7 C6 0.5220 -2.3030 1.4230 C.3 1 UNK 0.0541 8 C7 0.3920 -2.1780 2.9510 C.3 1 UNK 0.0244 9 C8 1.8530 -2.1560 3.4480 C.3 1 UNK 0.0728 10 N 2.6590 -1.6240 2.3350 N.3 1 UNK -0.2696 11 C9 4.0490 -2.1030 2.2290 C.3 1 UNK 0.0985 12 C10 4.6640 -1.5140 0.9890 C.2 1 UNK -0.0133 13 C11 3.9610 -1.5080 -0.1480 C.2 1 UNK -0.0285 14 C12 2.5830 -2.1160 -0.1690 C.3 1 UNK 0.0353 15 C13 1.8530 -1.5890 1.1000 C.3 1 UNK 0.0669 16 C14 2.6910 -3.6660 -0.2410 C.3 1 UNK 0.0152 17 C15 1.8570 -4.4420 0.8010 C.3 1 UNK 0.1666 18 C16 0.4610 -3.7860 0.9280 C.3 1 UNK 0.1078 19 N1 -0.3030 -3.6630 -0.3140 N.pl3 1 UNK -0.3048 20 C17 -0.2680 -4.6240 -1.4010 C.3 1 UNK 0.1122 21 O 2.5190 -4.4190 2.0670 O.3 1 UNK -0.2217 22 H 3.7220 -4.0490 -0.2760 H 1 UNK 0.0345 @BOND 1 1 6 ar 2 1 2 ar 3 2 19 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 7 18 1 10 7 15 1 11 7 8 1 12 8 9 1 13 9 10 1 14 10 15 1 15 10 11 1 16 11 12 1 17 12 13 2 18 13 14 1 19 14 16 1 20 14 15 1 21 16 22 1 22 16 17 1 23 17 18 1 24 17 21 1 25 18 19 1 26 19 20 1 @MOLECULE FDBF01288_H_11 22 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9140 -2.1310 -1.3510 C.ar 1 UNK 0.0059 2 C1 -0.9700 -2.4990 -0.3930 C.ar 1 UNK 0.0433 3 C2 -0.6060 -1.6470 0.6330 C.ar 1 UNK -0.0066 4 C3 -1.2280 -0.4110 0.7980 C.ar 1 UNK -0.0036 5 C4 -2.1740 -0.0200 -0.1590 C.ar 1 UNK -0.0086 6 C5 -2.5180 -0.8730 -1.2220 C.ar 1 UNK -0.0439 7 C6 0.5220 -2.3030 1.4230 C.3 1 UNK 0.0542 8 C7 0.3920 -2.1780 2.9510 C.3 1 UNK 0.0244 9 C8 1.8530 -2.1560 3.4480 C.3 1 UNK 0.0728 10 N 2.6590 -1.6240 2.3350 N.3 1 UNK -0.2696 11 C9 4.0490 -2.1030 2.2290 C.3 1 UNK 0.0985 12 C10 4.6640 -1.5140 0.9890 C.2 1 UNK -0.0133 13 C11 3.9610 -1.5080 -0.1480 C.2 1 UNK -0.0282 14 C12 2.5830 -2.1160 -0.1690 C.3 1 UNK 0.0393 15 C13 1.8530 -1.5890 1.1000 C.3 1 UNK 0.0672 16 C14 2.6910 -3.6660 -0.2410 C.3 1 UNK 0.0403 17 C15 1.8570 -4.4420 0.8010 C.3 1 UNK 0.1706 18 C16 0.4610 -3.7860 0.9280 C.3 1 UNK 0.1081 19 N1 -0.3030 -3.6630 -0.3140 N.pl3 1 UNK -0.3048 20 C17 -0.2680 -4.6240 -1.4010 C.3 1 UNK 0.1122 21 O 2.5190 -4.4190 2.0670 O.3 1 UNK -0.2214 22 H -3.2690 -0.5430 -1.9540 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 2 19 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 6 22 1 10 7 18 1 11 7 15 1 12 7 8 1 13 8 9 1 14 9 10 1 15 10 15 1 16 10 11 1 17 11 12 1 18 12 13 2 19 13 14 1 20 14 16 1 21 14 15 1 22 16 17 1 23 17 18 1 24 17 21 1 25 18 19 1 26 19 20 1 @MOLECULE FDBF01288_H_12 22 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9140 -2.1310 -1.3510 C.ar 1 UNK 0.0136 2 C1 -0.9700 -2.4990 -0.3930 C.ar 1 UNK 0.0439 3 C2 -0.6060 -1.6470 0.6330 C.ar 1 UNK -0.0071 4 C3 -1.2280 -0.4110 0.7980 C.ar 1 UNK -0.0113 5 C4 -2.1740 -0.0200 -0.1590 C.ar 1 UNK -0.0453 6 C5 -2.5180 -0.8730 -1.2220 C.ar 1 UNK -0.0071 7 C6 0.5220 -2.3030 1.4230 C.3 1 UNK 0.0541 8 C7 0.3920 -2.1780 2.9510 C.3 1 UNK 0.0244 9 C8 1.8530 -2.1560 3.4480 C.3 1 UNK 0.0728 10 N 2.6590 -1.6240 2.3350 N.3 1 UNK -0.2696 11 C9 4.0490 -2.1030 2.2290 C.3 1 UNK 0.0985 12 C10 4.6640 -1.5140 0.9890 C.2 1 UNK -0.0133 13 C11 3.9610 -1.5080 -0.1480 C.2 1 UNK -0.0282 14 C12 2.5830 -2.1160 -0.1690 C.3 1 UNK 0.0393 15 C13 1.8530 -1.5890 1.1000 C.3 1 UNK 0.0672 16 C14 2.6910 -3.6660 -0.2410 C.3 1 UNK 0.0403 17 C15 1.8570 -4.4420 0.8010 C.3 1 UNK 0.1706 18 C16 0.4610 -3.7860 0.9280 C.3 1 UNK 0.1081 19 N1 -0.3030 -3.6630 -0.3140 N.pl3 1 UNK -0.3048 20 C17 -0.2680 -4.6240 -1.4010 C.3 1 UNK 0.1122 21 O 2.5190 -4.4190 2.0670 O.3 1 UNK -0.2214 22 H -2.6500 0.9680 -0.0720 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 2 19 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 5 22 1 10 7 18 1 11 7 15 1 12 7 8 1 13 8 9 1 14 9 10 1 15 10 15 1 16 10 11 1 17 11 12 1 18 12 13 2 19 13 14 1 20 14 16 1 21 14 15 1 22 16 17 1 23 17 18 1 24 17 21 1 25 18 19 1 26 19 20 1 @MOLECULE FDBF01288_H_1 19 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0890 2.4440 -0.0460 N.3 1 UNK -0.2688 2 C -1.0560 1.5450 -0.3650 C.3 1 UNK 0.0842 3 C1 -0.7710 0.0510 -0.0230 C.2 1 UNK -0.0119 4 C2 -1.9140 -0.8890 -0.0490 C.ar 1 UNK -0.0019 5 C3 -3.1600 -0.2670 0.0880 C.ar 1 UNK 0.0130 6 C4 -3.4610 1.1010 0.2580 C.ar 1 UNK -0.0019 7 C5 -2.3580 2.0970 0.3250 C.3 1 UNK 0.0484 8 C6 -4.8290 1.2070 0.3450 C.ar 1 UNK 0.0717 9 N1 -5.3550 -0.0620 0.2320 N.ar 1 UNK -0.3243 10 C7 -4.3440 -0.9860 0.0770 C.ar 1 UNK 0.0596 11 C8 -4.3540 -2.3740 -0.0710 C.ar 1 UNK 0.0172 12 C9 -3.1080 -3.0040 -0.2090 C.ar 1 UNK 0.0015 13 C10 -1.9060 -2.2810 -0.1990 C.ar 1 UNK -0.0002 14 C11 -6.7690 -0.3650 0.2780 C.3 1 UNK 0.1305 15 C12 0.4640 -0.3670 0.3060 C.2 1 UNK -0.0323 16 C13 1.6410 0.5580 0.2860 C.3 1 UNK 0.0155 17 C14 1.3610 1.8510 -0.4830 C.3 1 UNK 0.0724 18 C15 -0.0610 3.7710 -0.6540 C.3 1 UNK 0.0899 19 H 2.4680 0.0140 -0.1940 H 1 UNK 0.0375 @BOND 1 1 18 1 2 1 17 1 3 1 2 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 15 2 8 4 13 ar 9 4 5 ar 10 5 10 ar 11 5 6 ar 12 6 7 1 13 6 8 ar 14 8 9 ar 15 9 10 ar 16 9 14 1 17 10 11 ar 18 11 12 ar 19 12 13 ar 20 15 16 1 21 16 17 1 22 16 19 1 @MOLECULE FDBF01288_H_2 23 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5860 -27.6560 -0.5350 C.ar 1 UNK 0.0001 2 C1 5.8250 -28.2770 0.6990 C.ar 1 UNK 0.0015 3 C2 7.0680 -28.1780 1.3340 C.ar 1 UNK 0.0191 4 C3 8.0540 -27.4320 0.6880 C.ar 1 UNK 0.0807 5 C4 7.8150 -26.8200 -0.5360 C.ar 1 UNK 0.0161 6 C5 6.5820 -26.9140 -1.1800 C.ar 1 UNK 0.0013 7 C6 8.9850 -26.1630 -0.9100 C.ar 1 UNK 0.0094 8 C7 9.9080 -26.3950 0.1160 C.ar 1 UNK 0.0666 9 N 9.3190 -27.1630 1.0560 N.ar 1 UNK -0.2494 10 C8 11.3520 -25.8930 0.2210 C.3 1 UNK 0.1391 11 C9 11.6000 -24.6900 -0.7190 C.3 1 UNK 0.0228 12 C10 10.7230 -23.4320 -0.5030 C.3 1 UNK 0.0381 13 C11 10.0550 -23.0970 -1.8510 C.3 1 UNK 0.0770 14 N1 8.8570 -23.9280 -2.0560 N.3 1 UNK -0.2654 15 C12 7.8170 -23.6180 -1.0580 C.3 1 UNK 0.0907 16 C13 8.3750 -23.6220 0.3400 C.2 1 UNK -0.0555 17 C14 9.6860 -23.5400 0.5870 C.2 1 UNK -0.0362 18 C15 9.1800 -25.3610 -2.1950 C.3 1 UNK 0.1006 19 C16 11.6290 -25.5170 1.6590 C.2 1 UNK 0.3223 20 O 12.0240 -24.4040 1.9710 O.2 1 UNK -0.2497 21 O1 11.4210 -26.4970 2.5460 O.3 1 UNK -0.4441 22 C17 11.7040 -26.0850 3.8900 C.3 1 UNK 0.2556 23 H 7.6460 -23.7010 1.1600 H 1 UNK 0.0595 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 5 7 ar 9 7 18 1 10 7 8 ar 11 8 10 1 12 8 9 ar 13 10 11 1 14 10 19 1 15 11 12 1 16 12 13 1 17 12 17 1 18 13 14 1 19 14 18 1 20 14 15 1 21 15 16 1 22 16 17 2 23 16 23 1 24 19 20 2 25 19 21 1 26 21 22 1 @MOLECULE FDBF01288_H_3 23 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5860 -27.6560 -0.5350 C.ar 1 UNK 0.0001 2 C1 5.8250 -28.2770 0.6990 C.ar 1 UNK 0.0015 3 C2 7.0680 -28.1780 1.3340 C.ar 1 UNK 0.0191 4 C3 8.0540 -27.4320 0.6880 C.ar 1 UNK 0.0806 5 C4 7.8150 -26.8200 -0.5360 C.ar 1 UNK 0.0161 6 C5 6.5820 -26.9140 -1.1800 C.ar 1 UNK 0.0013 7 C6 8.9850 -26.1630 -0.9100 C.ar 1 UNK 0.0091 8 C7 9.9080 -26.3950 0.1160 C.ar 1 UNK 0.0620 9 N 9.3190 -27.1630 1.0560 N.ar 1 UNK -0.2497 10 C8 11.3520 -25.8930 0.2210 C.3 1 UNK 0.1064 11 C9 11.6000 -24.6900 -0.7190 C.3 1 UNK 0.0179 12 C10 10.7230 -23.4320 -0.5030 C.3 1 UNK 0.0383 13 C11 10.0550 -23.0970 -1.8510 C.3 1 UNK 0.0770 14 N1 8.8570 -23.9280 -2.0560 N.3 1 UNK -0.2649 15 C12 7.8170 -23.6180 -1.0580 C.3 1 UNK 0.0988 16 C13 8.3750 -23.6220 0.3400 C.2 1 UNK -0.0133 17 C14 9.6860 -23.5400 0.5870 C.2 1 UNK -0.0282 18 C15 9.1800 -25.3610 -2.1950 C.3 1 UNK 0.1006 19 C16 11.6290 -25.5170 1.6590 C.2 1 UNK 0.3176 20 O 12.0240 -24.4040 1.9710 O.2 1 UNK -0.2501 21 O1 11.4210 -26.4970 2.5460 O.3 1 UNK -0.4444 22 C17 11.7040 -26.0850 3.8900 C.3 1 UNK 0.2556 23 H 12.0790 -26.6670 -0.0700 H 1 UNK 0.0484 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 5 7 ar 9 7 18 1 10 7 8 ar 11 8 10 1 12 8 9 ar 13 10 11 1 14 10 23 1 15 10 19 1 16 11 12 1 17 12 13 1 18 12 17 1 19 13 14 1 20 14 18 1 21 14 15 1 22 15 16 1 23 16 17 2 24 19 20 2 25 19 21 1 26 21 22 1 @MOLECULE FDBF01288_H_4 22 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.3670 -26.9740 -0.1850 C.ar 1 UNK -0.0453 2 C1 12.0620 -28.0050 -1.0940 C.ar 1 UNK -0.0071 3 C2 13.0010 -29.0080 -1.3720 C.ar 1 UNK 0.0136 4 C3 14.2560 -28.9190 -0.7730 C.ar 1 UNK 0.0439 5 C4 14.5850 -27.8690 0.0610 C.ar 1 UNK -0.0071 6 C5 13.6430 -26.8960 0.3890 C.ar 1 UNK -0.0113 7 C6 16.0490 -28.0030 0.4760 C.3 1 UNK 0.0541 8 C7 16.4360 -29.4150 -0.0890 C.3 1 UNK 0.1081 9 N 15.2760 -29.7830 -0.8990 N.pl3 1 UNK -0.3048 10 C8 15.2000 -30.9760 -1.7220 C.3 1 UNK 0.1122 11 C9 17.7770 -29.3770 -0.8590 C.3 1 UNK 0.1706 12 C10 18.7630 -28.5060 -0.0490 C.3 1 UNK 0.0403 13 C11 18.3870 -27.0060 -0.1270 C.3 1 UNK 0.0393 14 C12 19.1350 -26.2460 0.9390 C.2 1 UNK -0.0282 15 C13 18.6780 -25.0970 1.4390 C.2 1 UNK -0.0133 16 C14 17.3510 -24.5820 0.9710 C.3 1 UNK 0.0985 17 N1 16.4330 -25.7280 0.8740 N.3 1 UNK -0.2696 18 C15 16.8370 -26.7900 -0.0750 C.3 1 UNK 0.0672 19 C16 16.2100 -26.3360 2.2020 C.3 1 UNK 0.0728 20 C17 16.1740 -27.8630 2.0010 C.3 1 UNK 0.0244 21 O 17.5650 -28.8100 -2.1560 O.3 1 UNK -0.2214 22 H 11.6410 -26.2010 0.1060 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 22 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 5 7 1 10 7 8 1 11 7 18 1 12 7 20 1 13 8 9 1 14 8 11 1 15 9 10 1 16 11 21 1 17 11 12 1 18 12 13 1 19 13 18 1 20 13 14 1 21 14 15 2 22 15 16 1 23 16 17 1 24 17 18 1 25 17 19 1 26 19 20 1 @MOLECULE FDBF01288_H_5 22 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.3670 -26.9740 -0.1850 C.ar 1 UNK -0.0086 2 C1 12.0620 -28.0050 -1.0940 C.ar 1 UNK -0.0439 3 C2 13.0010 -29.0080 -1.3720 C.ar 1 UNK 0.0059 4 C3 14.2560 -28.9190 -0.7730 C.ar 1 UNK 0.0433 5 C4 14.5850 -27.8690 0.0610 C.ar 1 UNK -0.0066 6 C5 13.6430 -26.8960 0.3890 C.ar 1 UNK -0.0036 7 C6 16.0490 -28.0030 0.4760 C.3 1 UNK 0.0542 8 C7 16.4360 -29.4150 -0.0890 C.3 1 UNK 0.1081 9 N 15.2760 -29.7830 -0.8990 N.pl3 1 UNK -0.3048 10 C8 15.2000 -30.9760 -1.7220 C.3 1 UNK 0.1122 11 C9 17.7770 -29.3770 -0.8590 C.3 1 UNK 0.1706 12 C10 18.7630 -28.5060 -0.0490 C.3 1 UNK 0.0403 13 C11 18.3870 -27.0060 -0.1270 C.3 1 UNK 0.0393 14 C12 19.1350 -26.2460 0.9390 C.2 1 UNK -0.0282 15 C13 18.6780 -25.0970 1.4390 C.2 1 UNK -0.0133 16 C14 17.3510 -24.5820 0.9710 C.3 1 UNK 0.0985 17 N1 16.4330 -25.7280 0.8740 N.3 1 UNK -0.2696 18 C15 16.8370 -26.7900 -0.0750 C.3 1 UNK 0.0672 19 C16 16.2100 -26.3360 2.2020 C.3 1 UNK 0.0728 20 C17 16.1740 -27.8630 2.0010 C.3 1 UNK 0.0244 21 O 17.5650 -28.8100 -2.1560 O.3 1 UNK -0.2214 22 H 11.0830 -28.0230 -1.5950 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 2 22 1 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 5 7 1 10 7 8 1 11 7 18 1 12 7 20 1 13 8 9 1 14 8 11 1 15 9 10 1 16 11 21 1 17 11 12 1 18 12 13 1 19 13 18 1 20 13 14 1 21 14 15 2 22 15 16 1 23 16 17 1 24 17 18 1 25 17 19 1 26 19 20 1 @MOLECULE FDBF01288_H_6 22 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.3670 -26.9740 -0.1850 C.ar 1 UNK -0.0002 2 C1 12.0620 -28.0050 -1.0940 C.ar 1 UNK 0.0012 3 C2 13.0010 -29.0080 -1.3720 C.ar 1 UNK 0.0142 4 C3 14.2560 -28.9190 -0.7730 C.ar 1 UNK 0.0439 5 C4 14.5850 -27.8690 0.0610 C.ar 1 UNK -0.0065 6 C5 13.6430 -26.8960 0.3890 C.ar 1 UNK -0.0030 7 C6 16.0490 -28.0030 0.4760 C.3 1 UNK 0.0538 8 C7 16.4360 -29.4150 -0.0890 C.3 1 UNK 0.1019 9 N 15.2760 -29.7830 -0.8990 N.pl3 1 UNK -0.3052 10 C8 15.2000 -30.9760 -1.7220 C.3 1 UNK 0.1122 11 C9 17.7770 -29.3770 -0.8590 C.3 1 UNK 0.1257 12 C10 18.7630 -28.5060 -0.0490 C.3 1 UNK 0.0338 13 C11 18.3870 -27.0060 -0.1270 C.3 1 UNK 0.0389 14 C12 19.1350 -26.2460 0.9390 C.2 1 UNK -0.0282 15 C13 18.6780 -25.0970 1.4390 C.2 1 UNK -0.0133 16 C14 17.3510 -24.5820 0.9710 C.3 1 UNK 0.0985 17 N1 16.4330 -25.7280 0.8740 N.3 1 UNK -0.2696 18 C15 16.8370 -26.7900 -0.0750 C.3 1 UNK 0.0672 19 C16 16.2100 -26.3360 2.2020 C.3 1 UNK 0.0728 20 C17 16.1740 -27.8630 2.0010 C.3 1 UNK 0.0244 21 O 17.5650 -28.8100 -2.1560 O.3 1 UNK -0.2282 22 H 18.2090 -30.3810 -0.9880 H 1 UNK 0.0657 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 5 7 1 9 7 8 1 10 7 18 1 11 7 20 1 12 8 9 1 13 8 11 1 14 9 10 1 15 11 21 1 16 11 22 1 17 11 12 1 18 12 13 1 19 13 18 1 20 13 14 1 21 14 15 2 22 15 16 1 23 16 17 1 24 17 18 1 25 17 19 1 26 19 20 1 @MOLECULE FDBF01288_H_7 22 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.3670 -26.9740 -0.1850 C.ar 1 UNK -0.0002 2 C1 12.0620 -28.0050 -1.0940 C.ar 1 UNK 0.0012 3 C2 13.0010 -29.0080 -1.3720 C.ar 1 UNK 0.0142 4 C3 14.2560 -28.9190 -0.7730 C.ar 1 UNK 0.0439 5 C4 14.5850 -27.8690 0.0610 C.ar 1 UNK -0.0065 6 C5 13.6430 -26.8960 0.3890 C.ar 1 UNK -0.0030 7 C6 16.0490 -28.0030 0.4760 C.3 1 UNK 0.0541 8 C7 16.4360 -29.4150 -0.0890 C.3 1 UNK 0.1078 9 N 15.2760 -29.7830 -0.8990 N.pl3 1 UNK -0.3048 10 C8 15.2000 -30.9760 -1.7220 C.3 1 UNK 0.1122 11 C9 17.7770 -29.3770 -0.8590 C.3 1 UNK 0.1666 12 C10 18.7630 -28.5060 -0.0490 C.3 1 UNK 0.0152 13 C11 18.3870 -27.0060 -0.1270 C.3 1 UNK 0.0353 14 C12 19.1350 -26.2460 0.9390 C.2 1 UNK -0.0285 15 C13 18.6780 -25.0970 1.4390 C.2 1 UNK -0.0133 16 C14 17.3510 -24.5820 0.9710 C.3 1 UNK 0.0985 17 N1 16.4330 -25.7280 0.8740 N.3 1 UNK -0.2696 18 C15 16.8370 -26.7900 -0.0750 C.3 1 UNK 0.0669 19 C16 16.2100 -26.3360 2.2020 C.3 1 UNK 0.0728 20 C17 16.1740 -27.8630 2.0010 C.3 1 UNK 0.0244 21 O 17.5650 -28.8100 -2.1560 O.3 1 UNK -0.2217 22 H 18.8180 -28.8690 0.9880 H 1 UNK 0.0345 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 5 7 1 9 7 8 1 10 7 18 1 11 7 20 1 12 8 9 1 13 8 11 1 14 9 10 1 15 11 21 1 16 11 12 1 17 12 13 1 18 12 22 1 19 13 18 1 20 13 14 1 21 14 15 2 22 15 16 1 23 16 17 1 24 17 18 1 25 17 19 1 26 19 20 1 @MOLECULE FDBF01288_H_8 22 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.3670 -26.9740 -0.1850 C.ar 1 UNK -0.0002 2 C1 12.0620 -28.0050 -1.0940 C.ar 1 UNK 0.0012 3 C2 13.0010 -29.0080 -1.3720 C.ar 1 UNK 0.0142 4 C3 14.2560 -28.9190 -0.7730 C.ar 1 UNK 0.0439 5 C4 14.5850 -27.8690 0.0610 C.ar 1 UNK -0.0065 6 C5 13.6430 -26.8960 0.3890 C.ar 1 UNK -0.0030 7 C6 16.0490 -28.0030 0.4760 C.3 1 UNK 0.0539 8 C7 16.4360 -29.4150 -0.0890 C.3 1 UNK 0.1081 9 N 15.2760 -29.7830 -0.8990 N.pl3 1 UNK -0.3048 10 C8 15.2000 -30.9760 -1.7220 C.3 1 UNK 0.1122 11 C9 17.7770 -29.3770 -0.8590 C.3 1 UNK 0.1703 12 C10 18.7630 -28.5060 -0.0490 C.3 1 UNK 0.0360 13 C11 18.3870 -27.0060 -0.1270 C.3 1 UNK 0.0158 14 C12 19.1350 -26.2460 0.9390 C.2 1 UNK -0.0325 15 C13 18.6780 -25.0970 1.4390 C.2 1 UNK -0.0136 16 C14 17.3510 -24.5820 0.9710 C.3 1 UNK 0.0985 17 N1 16.4330 -25.7280 0.8740 N.3 1 UNK -0.2699 18 C15 16.8370 -26.7900 -0.0750 C.3 1 UNK 0.0632 19 C16 16.2100 -26.3360 2.2020 C.3 1 UNK 0.0728 20 C17 16.1740 -27.8630 2.0010 C.3 1 UNK 0.0244 21 O 17.5650 -28.8100 -2.1560 O.3 1 UNK -0.2214 22 H 18.8010 -26.6450 -1.0800 H 1 UNK 0.0375 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 5 7 1 9 7 8 1 10 7 18 1 11 7 20 1 12 8 9 1 13 8 11 1 14 9 10 1 15 11 21 1 16 11 12 1 17 12 13 1 18 13 22 1 19 13 18 1 20 13 14 1 21 14 15 2 22 15 16 1 23 16 17 1 24 17 18 1 25 17 19 1 26 19 20 1 @MOLECULE FDBF01288_H_9 22 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9140 -2.1310 -1.3510 C.ar 1 UNK 0.0142 2 C1 -0.9700 -2.4990 -0.3930 C.ar 1 UNK 0.0439 3 C2 -0.6060 -1.6470 0.6330 C.ar 1 UNK -0.0065 4 C3 -1.2280 -0.4110 0.7980 C.ar 1 UNK -0.0030 5 C4 -2.1740 -0.0200 -0.1590 C.ar 1 UNK -0.0002 6 C5 -2.5180 -0.8730 -1.2220 C.ar 1 UNK 0.0012 7 C6 0.5220 -2.3030 1.4230 C.3 1 UNK 0.0539 8 C7 0.3920 -2.1780 2.9510 C.3 1 UNK 0.0244 9 C8 1.8530 -2.1560 3.4480 C.3 1 UNK 0.0728 10 N 2.6590 -1.6240 2.3350 N.3 1 UNK -0.2699 11 C9 4.0490 -2.1030 2.2290 C.3 1 UNK 0.0985 12 C10 4.6640 -1.5140 0.9890 C.2 1 UNK -0.0136 13 C11 3.9610 -1.5080 -0.1480 C.2 1 UNK -0.0325 14 C12 2.5830 -2.1160 -0.1690 C.3 1 UNK 0.0158 15 C13 1.8530 -1.5890 1.1000 C.3 1 UNK 0.0632 16 C14 2.6910 -3.6660 -0.2410 C.3 1 UNK 0.0360 17 C15 1.8570 -4.4420 0.8010 C.3 1 UNK 0.1703 18 C16 0.4610 -3.7860 0.9280 C.3 1 UNK 0.1081 19 N1 -0.3030 -3.6630 -0.3140 N.pl3 1 UNK -0.3048 20 C17 -0.2680 -4.6240 -1.4010 C.3 1 UNK 0.1122 21 O 2.5190 -4.4190 2.0670 O.3 1 UNK -0.2214 22 H 2.0480 -1.8120 -1.0810 H 1 UNK 0.0375 @BOND 1 1 6 ar 2 1 2 ar 3 2 19 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 7 18 1 10 7 15 1 11 7 8 1 12 8 9 1 13 9 10 1 14 10 15 1 15 10 11 1 16 11 12 1 17 12 13 2 18 13 14 1 19 14 22 1 20 14 16 1 21 14 15 1 22 16 17 1 23 17 18 1 24 17 21 1 25 18 19 1 26 19 20 1 @MOLECULE FDBF01289_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4260 2.0650 -0.0260 C.3 1 UNK 0.2337 2 C1 -0.7850 1.1880 -0.0060 C.ar 1 UNK 0.1386 3 C2 -1.6140 0.1070 0.3360 C.ar 1 UNK 0.0340 4 C3 -2.7870 -0.1300 -0.4190 C.ar 1 UNK 0.0029 5 C4 -3.0970 0.7210 -1.4930 C.ar 1 UNK 0.0002 6 C5 -2.2620 1.7900 -1.8180 C.ar 1 UNK 0.0031 7 C6 -1.1080 2.0230 -1.0760 C.ar 1 UNK 0.0369 8 C7 -3.6160 -1.2110 -0.0780 C.ar 1 UNK 0.0001 9 C8 -3.2930 -2.0460 0.9910 C.ar 1 UNK 0.0000 10 C9 -2.1390 -1.8130 1.7340 C.ar 1 UNK 0.0001 11 C10 -1.3040 -0.7440 1.4090 C.ar 1 UNK 0.0030 12 O 2.7840 2.1030 1.9560 O.3 1 UNK -0.2237 13 C11 2.7510 1.6410 0.6030 C.3 1 UNK 0.1742 14 O1 0.3580 1.4560 0.6930 O.3 1 UNK -0.4731 15 H 2.9000 0.5510 0.6090 H 1 UNK 0.0700 @BOND 1 1 13 1 2 1 14 1 3 2 7 ar 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 11 ar 8 4 5 ar 9 4 8 ar 10 5 6 ar 11 6 7 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 1 16 13 15 1 @MOLECULE FDBF01291_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4260 2.0650 -0.0260 C.3 1 UNK 0.2376 2 C1 -0.7850 1.1880 -0.0060 C.ar 1 UNK 0.1386 3 C2 -1.6140 0.1070 0.3360 C.ar 1 UNK 0.0340 4 C3 -2.7870 -0.1300 -0.4190 C.ar 1 UNK 0.0029 5 C4 -3.0970 0.7210 -1.4930 C.ar 1 UNK 0.0002 6 C5 -2.2620 1.7900 -1.8180 C.ar 1 UNK 0.0031 7 C6 -1.1080 2.0230 -1.0760 C.ar 1 UNK 0.0369 8 C7 -3.6160 -1.2110 -0.0780 C.ar 1 UNK 0.0001 9 C8 -3.2930 -2.0460 0.9910 C.ar 1 UNK 0.0000 10 C9 -2.1390 -1.8130 1.7340 C.ar 1 UNK 0.0001 11 C10 -1.3040 -0.7440 1.4090 C.ar 1 UNK 0.0030 12 O 2.7840 2.1030 1.9560 O.3 1 UNK -0.2195 13 C11 2.7510 1.6410 0.6030 C.3 1 UNK 0.1912 14 O1 0.3580 1.4560 0.6930 O.3 1 UNK -0.4727 15 C12 2.9580 0.1240 0.6110 C.3 1 UNK 0.0106 16 H 2.9910 -0.2940 -0.4060 H 1 UNK 0.0339 @BOND 1 1 13 1 2 1 14 1 3 2 7 ar 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 11 ar 8 4 5 ar 9 4 8 ar 10 5 6 ar 11 6 7 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 1 16 13 15 1 17 15 16 1 @MOLECULE FDBF01293_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9560 0.5470 -0.1080 C.ar 1 UNK -0.0088 2 C1 -0.6070 0.5560 -0.4640 C.ar 1 UNK 0.0329 3 C2 0.1740 1.6830 -0.2100 C.ar 1 UNK 0.1334 4 C3 -0.3950 2.8020 0.4000 C.ar 1 UNK 0.0366 5 C4 -1.7430 2.7930 0.7560 C.ar 1 UNK 0.0028 6 C5 -2.5240 1.6650 0.5020 C.ar 1 UNK -0.0035 7 C6 -2.7910 -0.6590 -0.3810 C.3 1 UNK 0.1257 8 C7 -2.8980 -1.0200 -1.8760 C.3 1 UNK 0.0166 9 O -3.0720 -2.9990 0.1440 O.co2 1 UNK -0.2453 10 C8 -2.3080 -1.9000 0.3780 C.2 1 UNK 0.3683 11 O1 -1.3320 -1.9210 1.1170 O.co2 1 UNK -0.2453 12 O2 1.4890 1.6930 -0.5570 O.3 1 UNK -0.5055 13 H 2.0890 0.8030 -0.3150 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 9 10 ar 12 10 11 ar 13 12 13 1 @MOLECULE FDBF01294_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.6940 -2.7290 -0.4530 Cl 1 UNK -0.0809 2 C -1.4580 -1.2080 -0.1530 C.ar 1 UNK 0.0730 3 C1 -0.7950 0.0000 -0.4150 C.ar 1 UNK 0.0822 4 C2 -1.4610 1.2080 -0.1530 C.ar 1 UNK 0.0730 5 Cl1 -0.7010 2.7300 -0.4530 Cl 1 UNK -0.0809 6 C3 -2.7600 1.2060 0.3570 C.ar 1 UNK 0.0127 7 C4 -3.4070 -0.0030 0.6120 C.ar 1 UNK 0.0018 8 C5 -2.7570 -1.2100 0.3570 C.ar 1 UNK 0.0127 9 N 0.5070 0.0020 -0.9260 N.pl3 1 UNK -0.2637 10 H 1.4460 0.0020 -0.3530 H 1 UNK 0.1700 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 9 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF01294_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.8030 2.9440 -0.0890 Cl 1 UNK -0.0808 2 C -2.3860 1.2670 -0.0790 C.ar 1 UNK 0.0746 3 C1 -1.0940 0.9030 -0.4570 C.ar 1 UNK 0.0045 4 C2 -0.7400 -0.4350 -0.4560 C.ar 1 UNK -0.0433 5 C3 -1.6390 -1.4210 -0.0870 C.ar 1 UNK 0.0045 6 C4 -2.9320 -1.0580 0.2920 C.ar 1 UNK 0.0746 7 Cl1 -4.0340 -2.3080 0.7480 Cl 1 UNK -0.0808 8 C5 -3.3050 0.2860 0.2960 C.ar 1 UNK 0.1100 9 N -4.6170 0.6550 0.6810 N.pl3 1 UNK -0.1263 10 H 0.2790 -0.7220 -0.7550 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 8 9 1 @MOLECULE FDBF01295_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.5730 -0.3330 -1.4850 S.2 1 UNK -0.0581 2 C -1.7750 0.7030 -0.3610 C.ar 1 UNK 0.0887 3 N -1.9300 0.3370 0.9030 N.ar 1 UNK -0.1497 4 N1 -2.7040 -0.8030 1.0300 N.ar 1 UNK -0.1459 5 C1 -3.1040 -1.2540 -0.1390 C.ar 1 UNK 0.1110 6 C2 -3.9410 -2.4520 -0.3510 C.3 1 UNK 0.0614 7 H -1.1920 1.5850 -0.6650 H 1 UNK 0.0926 @BOND 1 1 2 ar 2 1 5 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 @MOLECULE FDBF01296_H_10 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.2455 2 C 3.1080 2.1910 0.4770 C.3 1 UNK 0.0841 3 C1 2.4030 3.4670 0.9520 C.3 1 UNK 0.0171 4 C2 2.9280 4.7130 0.2370 C.3 1 UNK 0.0015 5 C3 2.4810 3.6440 2.4690 C.3 1 UNK 0.0015 6 H 1.5080 0.7600 0.6800 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF01296_H_11 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.0340 -0.8720 0.9580 N.3 1 UNK -0.2455 2 C 6.4380 0.4590 1.3720 C.3 1 UNK 0.0841 3 C1 7.4330 1.0270 0.3430 C.3 1 UNK 0.0185 4 C2 7.3720 2.5650 0.3620 C.3 1 UNK 0.0015 5 H 5.0320 -1.0810 0.5570 H 1 UNK 0.1413 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF01296_H_12 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4330 0.4440 -0.4610 N.pl3 1 UNK -0.0651 2 C 3.3980 -0.3560 -0.1170 C.2 1 UNK 0.3862 3 N1 4.5650 -0.0450 0.5430 N.2 1 UNK 0.1915 4 C1 2.6170 -2.6490 0.6340 C.3 1 UNK 0.0136 5 C2 3.2190 -1.8230 -0.4980 C.3 1 UNK 0.1257 6 H 2.4750 1.5200 -0.2360 H 1 UNK 0.3480 @BOND 1 1 6 1 2 1 2 1 3 2 5 1 4 2 3 2 5 4 5 1 @MOLECULE FDBF01296_H_13 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4330 0.4440 -0.4610 N.pl3 1 UNK 0.1994 2 C 3.3980 -0.3560 -0.1170 C.2 1 UNK 0.4534 3 N1 4.5650 -0.0450 0.5430 N.pl3 1 UNK 0.1994 4 C1 2.6170 -2.6490 0.6340 C.3 1 UNK -0.0130 5 C2 3.2190 -1.8230 -0.4980 C.3 1 UNK 0.1290 6 H 1.6230 -2.2840 0.9340 H 1 UNK 0.0319 @BOND 1 1 2 2 2 2 5 1 3 2 3 1 4 4 5 1 5 4 6 1 @MOLECULE FDBF01296_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.8800 -7.8930 0.5510 C.3 1 UNK -0.0249 2 C1 15.3000 -6.7420 1.4830 C.3 1 UNK 0.0160 3 C2 15.7360 -5.5340 0.6360 C.3 1 UNK 0.1090 4 N 16.1210 -4.4280 1.5240 N.3 1 UNK -0.1314 5 H 14.5270 -8.7430 1.1540 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF01296_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1300 -0.5530 0.5450 C.3 1 UNK 0.0015 2 C1 -1.8890 1.7580 -0.6090 C.3 1 UNK 0.0841 3 C2 -2.1470 0.2510 -0.7620 C.3 1 UNK 0.0185 4 N -0.5740 2.0250 -0.0390 N.3 1 UNK -0.2455 5 H 0.2240 1.6000 -0.6670 H 1 UNK 0.1413 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 4 4 5 1 @MOLECULE FDBF01296_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3000 1.9630 -0.6960 C.3 1 UNK 0.0147 2 C1 -2.1640 2.5080 -1.8280 C.3 1 UNK 0.0012 3 C2 -1.5800 0.4810 -0.3780 C.3 1 UNK 0.0701 4 N -3.0050 0.3100 -0.0670 N.3 1 UNK -0.1375 5 H -0.9740 0.0920 0.4540 H 1 UNK 0.0515 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 5 1 @MOLECULE FDBF01296_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4920 -0.9940 0.0490 C.3 1 UNK -0.0249 2 C1 -0.0980 -0.5180 -0.4270 C.3 1 UNK 0.0160 3 N 1.0240 -2.5700 0.4460 N.3 1 UNK -0.1314 4 C2 0.7600 -1.7650 -0.7420 C.3 1 UNK 0.1090 5 H -2.2580 -0.2140 0.1680 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 2 4 1 4 3 4 1 @MOLECULE FDBF01296_H_5 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4920 -0.9940 0.0490 C.3 1 UNK -0.0030 2 C1 -0.0980 -0.5180 -0.4270 C.3 1 UNK -0.0033 3 N 1.0240 -2.5700 0.4460 N.3 1 UNK -0.1317 4 C2 0.7600 -1.7650 -0.7420 C.3 1 UNK 0.1051 5 H 0.3890 0.1790 0.2700 H 1 UNK 0.0330 @BOND 1 1 2 1 2 2 4 1 3 2 5 1 4 3 4 1 @MOLECULE FDBF01296_H_6 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.9390 -14.8430 0.2640 C.3 1 UNK 0.0841 2 N 17.4770 -15.4580 1.5180 N.3 1 UNK -0.2455 3 C1 20.3470 -15.5260 0.4760 C.3 1 UNK 0.0015 4 C2 19.0610 -15.6980 -0.3530 C.3 1 UNK 0.0185 5 H 16.6530 -16.1560 1.3090 H 1 UNK 0.1413 @BOND 1 1 4 1 2 1 2 1 3 2 5 1 4 3 4 1 @MOLECULE FDBF01296_H_7 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0940 1.4140 -1.2410 C.3 1 UNK -0.0249 2 C1 6.9270 0.1290 -1.0650 C.3 1 UNK 0.0160 3 C2 6.9210 -0.3370 0.4060 C.3 1 UNK 0.1090 4 N 8.0840 0.2130 1.1210 N.3 1 UNK -0.1314 5 H 5.1170 1.3100 -0.7470 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF01296_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6000 -1.7040 -0.5360 C.3 1 UNK 0.0136 2 C1 2.1210 -1.6960 0.9190 C.3 1 UNK 0.0012 3 C2 2.6040 -3.1410 -1.0710 C.3 1 UNK 0.0012 4 N 5.0490 -1.6740 0.0130 N.3 1 UNK -0.1375 5 C3 3.9610 -0.9840 -0.6820 C.3 1 UNK 0.0700 6 H 3.9170 0.0520 -0.3160 H 1 UNK 0.0515 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF01296_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.2455 2 C 3.1080 2.1910 0.4770 C.3 1 UNK 0.0841 3 C1 2.4030 3.4670 0.9520 C.3 1 UNK 0.0171 4 C2 2.9280 4.7130 0.2370 C.3 1 UNK 0.0015 5 C3 2.4810 3.6440 2.4690 C.3 1 UNK 0.0015 6 H 3.1760 0.1200 1.2800 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF01297_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2620 0.7810 0.6720 C.3 1 UNK 0.2182 2 O 4.1590 -0.1970 0.2720 O.3 1 UNK -0.4521 3 C1 4.9760 0.8410 -0.1130 C.2 1 UNK 0.3363 4 O1 4.6930 1.6790 -0.9600 O.2 1 UNK -0.2484 5 C2 2.9060 -0.2790 -0.3750 C.3 1 UNK 0.1836 6 N 7.3400 1.3210 -0.1440 N.3 1 UNK -0.1188 7 H 2.3300 -1.1380 0.0000 H 1 UNK 0.0812 @BOND 1 1 6 1 2 1 3 1 3 2 5 1 4 2 3 1 5 3 4 2 6 5 7 1 @MOLECULE FDBF01297_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2620 0.7810 0.6720 C.3 1 UNK 0.1943 2 O 4.1590 -0.1970 0.2720 O.3 1 UNK -0.4434 3 C1 4.9760 0.8410 -0.1130 C.2 1 UNK 0.3347 4 O1 4.6930 1.6790 -0.9600 O.2 1 UNK -0.2485 5 C2 2.9060 -0.2790 -0.3750 C.3 1 UNK 0.2556 6 N 7.3400 1.3210 -0.1440 N.3 1 UNK -0.2347 7 H 7.6950 0.5700 -0.8650 H 1 UNK 0.1419 @BOND 1 1 6 1 2 1 3 1 3 2 5 1 4 2 3 1 5 3 4 2 6 6 7 1 @MOLECULE FDBF01298_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6000 -1.7040 -0.5360 C.3 1 UNK 0.0285 2 C1 2.1210 -1.6960 0.9190 C.3 1 UNK 0.0021 3 C2 2.6040 -3.1410 -1.0710 C.3 1 UNK 0.0021 4 N 5.0490 -1.6740 0.0130 N.3 1 UNK -0.1210 5 C3 3.9610 -0.9840 -0.6820 C.3 1 UNK 0.1899 6 O 2.9610 1.1410 -0.8880 O.3 1 UNK -0.4521 7 C4 3.9000 0.4490 -0.1750 C.2 1 UNK 0.3342 8 O1 4.5840 0.9070 0.7310 O.2 1 UNK -0.2485 9 C5 2.7890 2.5130 -0.5150 C.3 1 UNK 0.1836 10 H 2.0190 2.5780 0.2680 H 1 UNK 0.0812 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 5 1 5 5 7 1 6 6 9 1 7 6 7 1 8 7 8 2 9 9 10 1 @MOLECULE FDBF01299_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5000 2.1020 0.0500 O.3 1 UNK -0.3784 2 O1 2.9610 1.1410 -0.8880 O.3 1 UNK -0.4382 3 C 3.9000 0.4490 -0.1750 C.2 1 UNK 0.4182 4 O2 4.5840 0.9070 0.7310 O.2 1 UNK -0.2375 5 C1 2.7890 2.5130 -0.5150 C.3 1 UNK 0.2406 6 C2 1.7280 2.6030 0.5640 C.3 1 UNK 0.1848 7 H -0.3000 2.1500 0.8040 H 1 UNK 0.2106 @BOND 1 1 6 1 2 1 7 1 3 2 5 1 4 2 3 1 5 3 4 2 6 5 6 1 @MOLECULE FDBF01299_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5000 2.1020 0.0500 O.3 1 UNK -0.2162 2 O1 2.9610 1.1410 -0.8880 O.3 1 UNK -0.4482 3 C 3.9000 0.4490 -0.1750 C.2 1 UNK 0.2951 4 O2 4.5840 0.9070 0.7310 O.2 1 UNK -0.2546 5 C1 2.7890 2.5130 -0.5150 C.3 1 UNK 0.2435 6 C2 1.7280 2.6030 0.5640 C.3 1 UNK 0.2293 7 H 3.9440 -0.5870 -0.5420 H 1 UNK 0.1512 @BOND 1 1 6 1 2 2 5 1 3 2 3 1 4 3 7 1 5 3 4 2 6 5 6 1 @MOLECULE FDBF01299_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1810 -1.4630 -0.2620 O.3 1 UNK -0.3784 2 O1 -2.9180 -0.9470 0.0310 O.3 1 UNK -0.4382 3 C -4.0020 -0.3540 0.6160 C.2 1 UNK 0.4182 4 O2 -4.4440 -0.6190 1.7260 O.2 1 UNK -0.2375 5 C1 -2.2710 -1.9570 0.8120 C.3 1 UNK 0.2406 6 C2 -1.0860 -2.5270 0.0410 C.3 1 UNK 0.1848 7 H 0.1730 -0.9700 0.6550 H 1 UNK 0.2106 @BOND 1 1 6 1 2 1 7 1 3 2 3 1 4 2 5 1 5 3 4 2 6 5 6 1 @MOLECULE FDBF01299_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1810 -1.4630 -0.2620 O.3 1 UNK -0.2237 2 O1 -2.9180 -0.9470 0.0310 O.3 1 UNK -0.4385 3 C -4.0020 -0.3540 0.6160 C.2 1 UNK 0.4182 4 O2 -4.4440 -0.6190 1.7260 O.2 1 UNK -0.2375 5 C1 -2.2710 -1.9570 0.8120 C.3 1 UNK 0.2372 6 C2 -1.0860 -2.5270 0.0410 C.3 1 UNK 0.1744 7 H -1.4050 -2.9820 -0.9080 H 1 UNK 0.0700 @BOND 1 1 6 1 2 2 3 1 3 2 5 1 4 3 4 2 5 5 6 1 6 6 7 1 @MOLECULE FDBF01299_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4390 0.2510 -1.4190 C.3 1 UNK 0.2210 2 O 0.7260 0.8870 -0.3650 O.3 1 UNK -0.2168 3 O1 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4462 4 C1 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.4178 5 O2 0.2990 -2.4250 -2.3670 O.2 1 UNK -0.2376 6 C2 2.1410 -0.9860 -0.8620 C.3 1 UNK 0.1812 7 H 2.8750 -0.7540 -0.0770 H 1 UNK 0.0805 @BOND 1 1 6 1 2 1 2 1 3 3 4 1 4 3 6 1 5 4 5 2 6 6 7 1 @MOLECULE FDBF01300_H_1 14 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2480 0.2610 2.3020 O.3 1 UNK -0.2019 2 C -0.1540 0.2230 0.8820 C.3 1 UNK 0.1983 3 N -0.8000 1.3750 0.2810 N.ar 1 UNK -0.2885 4 C1 -1.9690 1.1010 -0.3550 C.ar 1 UNK 0.1453 5 N1 -2.6750 2.0860 -0.8240 N.ar 1 UNK -0.2251 6 C2 -1.8110 3.2760 -0.4530 C.ar 1 UNK 0.1192 7 C3 -0.6280 2.7780 0.4270 C.ar 1 UNK 0.0997 8 C4 -2.1920 -0.3270 -0.3340 C.ar 1 UNK 0.0340 9 C5 -1.1110 -0.8700 0.3970 C.ar 1 UNK 0.0242 10 C6 -1.0450 -2.2370 0.6010 C.ar 1 UNK -0.0003 11 C7 -2.0630 -3.0340 0.0630 C.ar 1 UNK -0.0002 12 C8 -3.1300 -2.4650 -0.6630 C.ar 1 UNK 0.0001 13 C9 -3.2070 -1.0870 -0.8700 C.ar 1 UNK 0.0028 14 H 0.8800 0.1000 0.5250 H 1 UNK 0.0923 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 2 14 1 5 3 4 ar 6 3 7 ar 7 4 5 ar 8 4 8 1 9 5 6 ar 10 6 7 ar 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF01301_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6870 -1.6260 -0.1080 O.3 1 UNK -0.3582 2 O1 0.0290 -1.6370 -2.3670 O.3 1 UNK -0.3287 3 C -0.1410 -2.2570 -1.0770 C.3 1 UNK 0.2634 4 C1 -1.5990 -2.0500 -0.6970 C.3 1 UNK 0.2102 5 O2 -2.3960 -3.0610 -1.3060 O.3 1 UNK -0.2176 6 C2 -1.8850 -0.7090 -1.3420 C.3 1 UNK 0.0703 7 C3 -1.1280 -0.8310 -2.6540 C.3 1 UNK 0.1477 8 H 1.6750 -2.1080 -0.0550 H 1 UNK 0.2130 @BOND 1 1 3 1 2 1 8 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 @MOLECULE FDBF01301_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6870 -1.6260 -0.1080 O.3 1 UNK -0.1871 2 O1 0.0290 -1.6370 -2.3670 O.3 1 UNK -0.3333 3 C -0.1410 -2.2570 -1.0770 C.3 1 UNK 0.2993 4 C1 -1.5990 -2.0500 -0.6970 C.3 1 UNK 0.2129 5 O2 -2.3960 -3.0610 -1.3060 O.3 1 UNK -0.2175 6 C2 -1.8850 -0.7090 -1.3420 C.3 1 UNK 0.0636 7 C3 -1.1280 -0.8310 -2.6540 C.3 1 UNK 0.0992 8 H -0.8120 0.1380 -3.0680 H 1 UNK 0.0630 @BOND 1 1 3 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF01301_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2740 0.5170 0.2150 O.3 1 UNK -0.3269 2 C -2.4750 0.8430 -0.9390 C.3 1 UNK 0.1434 3 C1 -1.1480 0.0970 -0.8050 C.3 1 UNK 0.0432 4 C2 -1.4700 -1.0290 0.1570 C.3 1 UNK 0.2093 5 O1 -1.9890 -2.1290 -0.5870 O.3 1 UNK -0.2179 6 C3 -2.5740 -0.4340 1.0330 C.3 1 UNK 0.2993 7 O2 -3.4500 -1.4410 1.5320 O.3 1 UNK -0.1871 8 H -0.4030 0.7720 -0.3590 H 1 UNK 0.0367 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 @MOLECULE FDBF01301_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2740 0.5170 0.2150 O.3 1 UNK -0.3333 2 C -2.4750 0.8430 -0.9390 C.3 1 UNK 0.0992 3 C1 -1.1480 0.0970 -0.8050 C.3 1 UNK 0.0636 4 C2 -1.4700 -1.0290 0.1570 C.3 1 UNK 0.2129 5 O1 -1.9890 -2.1290 -0.5870 O.3 1 UNK -0.2175 6 C3 -2.5740 -0.4340 1.0330 C.3 1 UNK 0.2993 7 O2 -3.4500 -1.4410 1.5320 O.3 1 UNK -0.1871 8 H -3.0470 0.5510 -1.8330 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 6 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 @MOLECULE FDBF01301_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2740 0.5170 0.2150 O.3 1 UNK -0.3329 2 C -2.4750 0.8430 -0.9390 C.3 1 UNK 0.1473 3 C1 -1.1480 0.0970 -0.8050 C.3 1 UNK 0.0698 4 C2 -1.4700 -1.0290 0.1570 C.3 1 UNK 0.2044 5 O1 -1.9890 -2.1290 -0.5870 O.3 1 UNK -0.2181 6 C3 -2.5740 -0.4340 1.0330 C.3 1 UNK 0.2291 7 O2 -3.4500 -1.4410 1.5320 O.3 1 UNK -0.1969 8 H -2.1860 0.1070 1.9090 H 1 UNK 0.0972 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF01301_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0680 2.7990 -0.4830 O.3 1 UNK -0.3286 2 C -0.4850 1.4250 -0.5200 C.3 1 UNK 0.2673 3 C1 -1.8680 1.3830 0.1100 C.3 1 UNK 0.0702 4 C2 -2.4310 2.7430 -0.2590 C.3 1 UNK 0.1799 5 O1 -2.8950 2.7650 -1.5950 O.3 1 UNK -0.2207 6 C3 -1.1900 3.6180 -0.0930 C.3 1 UNK 0.1480 7 C4 -1.1720 4.8940 -0.9180 C.3 1 UNK 0.0348 8 O2 0.3940 0.5860 0.2150 O.3 1 UNK -0.1902 9 H -2.4580 0.5470 -0.2940 H 1 UNK 0.0392 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 8 1 5 3 9 1 6 3 4 1 7 4 5 1 8 4 6 1 9 6 7 1 @MOLECULE FDBF01301_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0680 2.7990 -0.4830 O.3 1 UNK -0.3288 2 C -0.4850 1.4250 -0.5200 C.3 1 UNK 0.2711 3 C1 -1.8680 1.3830 0.1100 C.3 1 UNK 0.0931 4 C2 -2.4310 2.7430 -0.2590 C.3 1 UNK 0.1384 5 O1 -2.8950 2.7650 -1.5950 O.3 1 UNK -0.2272 6 C3 -1.1900 3.6180 -0.0930 C.3 1 UNK 0.1421 7 C4 -1.1720 4.8940 -0.9180 C.3 1 UNK 0.0344 8 O2 0.3940 0.5860 0.2150 O.3 1 UNK -0.1898 9 H -3.2450 3.0670 0.4060 H 1 UNK 0.0666 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 4 6 1 8 4 9 1 9 6 7 1 @MOLECULE FDBF01301_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0680 2.7990 -0.4830 O.3 1 UNK -0.3305 2 C -0.4850 1.4250 -0.5200 C.3 1 UNK 0.2344 3 C1 -1.8680 1.3830 0.1100 C.3 1 UNK 0.0965 4 C2 -2.4310 2.7430 -0.2590 C.3 1 UNK 0.1840 5 O1 -2.8950 2.7650 -1.5950 O.3 1 UNK -0.2204 6 C3 -1.1900 3.6180 -0.0930 C.3 1 UNK 0.1482 7 C4 -1.1720 4.8940 -0.9180 C.3 1 UNK 0.0349 8 O2 0.3940 0.5860 0.2150 O.3 1 UNK -0.3600 9 H 1.4170 0.6340 -0.1860 H 1 UNK 0.2129 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF01301_H_9 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0240 -1.4510 2.4580 O.3 1 UNK -0.3269 2 C 0.1340 -2.1420 1.2020 C.3 1 UNK 0.2993 3 C1 1.5930 -1.9700 0.8050 C.3 1 UNK 0.2093 4 O1 2.3820 -2.9550 1.4650 O.3 1 UNK -0.2179 5 C2 1.8940 -0.5990 1.3760 C.3 1 UNK 0.0432 6 C3 1.1430 -0.6430 2.6960 C.3 1 UNK 0.1434 7 O2 -0.6920 -1.5560 0.2040 O.3 1 UNK -0.1871 8 H 2.9690 -0.4120 1.5190 H 1 UNK 0.0367 @BOND 1 1 2 1 2 1 6 1 3 2 7 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 8 1 8 5 6 1 @MOLECULE FDBF01302_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1310 1.2130 0.1430 C.3 1 UNK 0.0205 2 C1 1.0000 2.4170 1.0930 C.3 1 UNK 0.0018 3 F 2.8700 1.3730 -2.1000 F 1 UNK -0.2013 4 C2 3.3200 0.8300 -0.9650 C.ar 1 UNK 0.1723 5 C3 2.5740 0.7040 0.1670 C.ar 1 UNK 0.0853 6 N 2.9680 0.1730 1.3240 N.ar 1 UNK -0.2264 7 C4 4.2420 -0.2640 1.3080 C.ar 1 UNK 0.1987 8 N1 5.1030 -0.2100 0.2740 N.ar 1 UNK -0.2201 9 C5 4.6070 0.3450 -0.8520 C.ar 1 UNK 0.1314 10 H 0.3820 0.4270 0.3190 H 1 UNK 0.0377 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01302_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1310 1.2130 0.1430 C.3 1 UNK 0.0690 2 C1 1.0000 2.4170 1.0930 C.3 1 UNK 0.0087 3 O 0.2830 -0.4650 1.7020 O.3 1 UNK -0.2273 4 C2 0.0550 0.0830 0.3960 C.3 1 UNK 0.1362 5 F 2.8700 1.3730 -2.1000 F 1 UNK -0.2013 6 C3 3.3200 0.8300 -0.9650 C.ar 1 UNK 0.1727 7 C4 2.5740 0.7040 0.1670 C.ar 1 UNK 0.0914 8 N 2.9680 0.1730 1.3240 N.ar 1 UNK -0.2260 9 C5 4.2420 -0.2640 1.3080 C.ar 1 UNK 0.1987 10 N1 5.1030 -0.2100 0.2740 N.ar 1 UNK -0.2201 11 C6 4.6070 0.3450 -0.8520 C.ar 1 UNK 0.1314 12 H 0.1870 -0.7370 -0.3250 H 1 UNK 0.0665 @BOND 1 1 7 1 2 1 4 1 3 1 2 1 4 3 4 1 5 4 12 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01303_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2420 -1.0820 -0.6280 C.3 1 UNK 0.1616 2 C1 1.1310 1.2130 0.1430 C.3 1 UNK 0.0102 3 C2 1.0000 2.4170 1.0930 C.3 1 UNK -0.0019 4 N -0.6490 -2.2310 -0.4380 N.ar 1 UNK -0.2275 5 N1 -0.2760 -3.2360 0.3460 N.ar 1 UNK -0.1451 6 C3 -1.3450 -4.0270 0.2340 C.ar 1 UNK 0.2210 7 N2 -2.3460 -3.5610 -0.5700 N.ar 1 UNK -0.2007 8 C4 -1.8650 -2.4110 -0.9820 C.ar 1 UNK 0.1973 9 O 0.2830 -0.4650 1.7020 O.3 1 UNK -0.2213 10 C5 0.0550 0.0830 0.3960 C.3 1 UNK 0.1723 11 H 2.1680 0.8470 0.1610 H 1 UNK 0.0341 @BOND 1 1 4 1 2 1 10 1 3 2 11 1 4 2 10 1 5 2 3 1 6 4 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF01303_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8860 1.5400 0.0490 C.3 1 UNK 0.1311 2 O 4.0640 2.2980 1.2520 O.3 1 UNK -0.2278 3 C1 7.7970 2.8610 -1.1690 C.ar 1 UNK 0.2210 4 N 7.3810 3.9240 -0.4590 N.ar 1 UNK -0.2007 5 C2 6.0420 3.9300 -0.3640 C.ar 1 UNK 0.1973 6 N1 5.6450 2.8320 -1.0330 N.ar 1 UNK -0.2279 7 N2 6.6930 2.1780 -1.5310 N.ar 1 UNK -0.1451 8 C3 4.2990 2.4070 -1.1600 C.3 1 UNK 0.1554 9 C4 1.9590 0.2900 1.1170 C.3 1 UNK 0.0023 10 C5 2.3820 1.1820 -0.0680 C.3 1 UNK 0.0284 11 H 4.5240 0.6450 0.0720 H 1 UNK 0.0660 @BOND 1 1 8 1 2 1 10 1 3 1 11 1 4 1 2 1 5 3 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 8 1 11 9 10 1 @MOLECULE FDBF01304_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2420 -1.0820 -0.6280 C.3 1 UNK 0.0070 2 C1 1.1310 1.2130 0.1430 C.3 1 UNK 0.0727 3 C2 1.0000 2.4170 1.0930 C.3 1 UNK 0.0090 4 O 0.2830 -0.4650 1.7020 O.3 1 UNK -0.2231 5 C3 0.0550 0.0830 0.3960 C.3 1 UNK 0.1533 6 F 2.8700 1.3730 -2.1000 F 1 UNK -0.2013 7 C4 3.3200 0.8300 -0.9650 C.ar 1 UNK 0.1727 8 C5 2.5740 0.7040 0.1670 C.ar 1 UNK 0.0917 9 N 2.9680 0.1730 1.3240 N.ar 1 UNK -0.2260 10 C6 4.2420 -0.2640 1.3080 C.ar 1 UNK 0.1987 11 N1 5.1030 -0.2100 0.2740 N.ar 1 UNK -0.2201 12 C7 4.6070 0.3450 -0.8520 C.ar 1 UNK 0.1314 13 H -0.4260 -1.9440 -0.4850 H 1 UNK 0.0338 @BOND 1 1 13 1 2 1 5 1 3 2 8 1 4 2 5 1 5 2 3 1 6 4 5 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01304_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2420 -1.0820 -0.6280 C.3 1 UNK 0.0290 2 C1 1.1310 1.2130 0.1430 C.3 1 UNK 0.0669 3 C2 1.0000 2.4170 1.0930 C.3 1 UNK 0.0086 4 O 0.2830 -0.4650 1.7020 O.3 1 UNK -0.2295 5 C3 0.0550 0.0830 0.3960 C.3 1 UNK 0.1138 6 F 2.8700 1.3730 -2.1000 F 1 UNK -0.2013 7 C4 3.3200 0.8300 -0.9650 C.ar 1 UNK 0.1727 8 C5 2.5740 0.7040 0.1670 C.ar 1 UNK 0.0913 9 N 2.9680 0.1730 1.3240 N.ar 1 UNK -0.2260 10 C6 4.2420 -0.2640 1.3080 C.ar 1 UNK 0.1987 11 N1 5.1030 -0.2100 0.2740 N.ar 1 UNK -0.2201 12 C7 4.6070 0.3450 -0.8520 C.ar 1 UNK 0.1314 13 H -0.9640 0.4920 0.3340 H 1 UNK 0.0644 @BOND 1 1 5 1 2 2 8 1 3 2 5 1 4 2 3 1 5 4 5 1 6 5 13 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01304_H_3 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.1890 1.3570 0.4450 N.ar 1 UNK -0.3240 2 C -4.0140 1.8810 0.9360 C.ar 1 UNK 0.0600 3 C1 -3.0780 0.8450 0.9540 C.ar 1 UNK 0.0187 4 C2 -3.7310 -0.3170 0.4570 C.ar 1 UNK 0.0363 5 C3 -5.0270 0.0290 0.1530 C.ar 1 UNK 0.0774 6 C4 -1.7750 1.1160 1.4180 C.ar 1 UNK 0.0015 7 C5 -1.4590 2.4110 1.8470 C.ar 1 UNK 0.0001 8 C6 -2.4140 3.4250 1.8180 C.ar 1 UNK 0.0015 9 C7 -3.7120 3.1800 1.3610 C.ar 1 UNK 0.0172 10 C8 -6.4230 2.0890 0.2600 C.3 1 UNK 0.1305 11 N1 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2347 12 C9 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.0853 13 C10 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0398 14 C11 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1014 15 N2 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2332 16 C12 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.1174 17 H -0.3850 -3.1050 -0.4130 H 1 UNK 0.1047 @BOND 1 1 5 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 4 12 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 1 @MOLECULE FDBF01304_H_4 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.1890 1.3570 0.4450 N.ar 1 UNK -0.3240 2 C -4.0140 1.8810 0.9360 C.ar 1 UNK 0.0600 3 C1 -3.0780 0.8450 0.9540 C.ar 1 UNK 0.0187 4 C2 -3.7310 -0.3170 0.4570 C.ar 1 UNK 0.0364 5 C3 -5.0270 0.0290 0.1530 C.ar 1 UNK 0.0774 6 C4 -1.7750 1.1160 1.4180 C.ar 1 UNK 0.0015 7 C5 -1.4590 2.4110 1.8470 C.ar 1 UNK 0.0001 8 C6 -2.4140 3.4250 1.8180 C.ar 1 UNK 0.0015 9 C7 -3.7120 3.1800 1.3610 C.ar 1 UNK 0.0172 10 C8 -6.4230 2.0890 0.2600 C.3 1 UNK 0.1305 11 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.2323 12 N2 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2126 13 C9 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.0872 14 C10 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0400 15 C11 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1034 16 N3 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2111 17 C12 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2330 18 H 0.7310 -2.4040 -0.6000 H 1 UNK 0.1730 @BOND 1 1 5 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 4 13 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 11 18 1 14 11 17 1 15 12 17 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF01305_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.8700 1.3730 -2.1000 F 1 UNK -0.2016 2 C 3.3200 0.8300 -0.9650 C.ar 1 UNK 0.1689 3 C1 2.5740 0.7040 0.1670 C.ar 1 UNK 0.0674 4 N 2.9680 0.1730 1.3240 N.ar 1 UNK -0.2302 5 C2 4.2420 -0.2640 1.3080 C.ar 1 UNK 0.1984 6 N1 5.1030 -0.2100 0.2740 N.ar 1 UNK -0.2201 7 C3 4.6070 0.3450 -0.8520 C.ar 1 UNK 0.1311 8 H 1.5370 1.0700 0.1500 H 1 UNK 0.0860 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01305_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.1420 -2.6900 -0.1560 F 1 UNK -0.2016 2 C -0.6250 -1.4530 0.0370 C.ar 1 UNK 0.1691 3 C1 -1.9180 -1.1610 0.1350 C.ar 1 UNK 0.1342 4 N -2.3600 0.1420 0.3340 N.ar 1 UNK -0.1869 5 C2 -1.4090 1.1990 0.4380 C.ar 1 UNK 0.3683 6 O -1.7750 2.3630 0.6160 O.2 1 UNK -0.2426 7 N1 -0.0550 0.9010 0.3370 N.ar 1 UNK -0.1970 8 C3 0.3040 -0.3270 0.1510 C.ar 1 UNK 0.0704 9 H 1.3670 -0.5950 0.0670 H 1 UNK 0.0861 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 5 ar 6 5 7 ar 7 5 6 2 8 7 8 ar 9 8 9 1 @MOLECULE FDBF01306_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.2630 -7.8650 0.3520 C.3 1 UNK 0.1043 2 N 16.4640 -7.5790 -0.4490 N.3 1 UNK -0.2682 3 C1 16.4850 -8.3820 -1.6810 C.3 1 UNK 0.0897 4 C2 16.5620 -6.1480 -0.7710 C.3 1 UNK 0.0897 5 O 12.8630 -8.2970 0.0590 O.3 1 UNK -0.3805 6 C3 13.9690 -7.5180 -0.4130 C.3 1 UNK 0.1544 7 H 12.8540 -9.2920 -0.4090 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 4 1 5 5 6 1 6 5 7 1 @MOLECULE FDBF01306_H_11 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0859 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2941 3 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1046 4 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2189 5 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1991 6 H 8.1280 -1.9090 -0.3990 H 1 UNK 0.1234 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 5 1 5 4 5 1 @MOLECULE FDBF01306_H_12 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 -1.2360 -0.1070 N.3 1 UNK -0.2941 2 O -0.2690 -2.9960 0.4830 O.3 1 UNK -0.2189 3 C 1.0580 -2.5780 0.7720 C.3 1 UNK 0.1991 4 C1 1.5550 -1.7060 -0.3700 C.3 1 UNK 0.1046 5 C2 3.3530 -0.3160 -1.1510 C.3 1 UNK 0.0859 6 H 3.6060 -2.0890 -0.0300 H 1 UNK 0.1234 @BOND 1 1 5 1 2 1 4 1 3 1 6 1 4 2 3 1 5 3 4 1 @MOLECULE FDBF01306_H_13 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8630 -0.5640 0.0580 C.3 1 UNK 0.0897 2 C1 2.7930 0.5700 -0.3900 C.3 1 UNK 0.1010 3 C2 4.8610 1.4750 -1.2140 C.3 1 UNK 0.0897 4 N 4.2200 0.7370 -0.1250 N.3 1 UNK -0.2684 5 O 2.5440 1.0000 1.9870 O.3 1 UNK -0.2262 6 C3 2.0110 0.2340 0.8970 C.3 1 UNK 0.1466 7 H 0.9360 0.4450 0.7990 H 1 UNK 0.0676 @BOND 1 1 4 1 2 2 4 1 3 2 6 1 4 3 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF01306_H_14 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5970 -2.7670 1.2650 O.3 1 UNK -0.2189 2 C 1.9140 -1.5300 0.6220 C.3 1 UNK 0.1993 3 N 3.8480 -0.2800 -0.2990 N.3 1 UNK -0.2733 4 C1 5.2940 -0.2900 -0.5300 C.3 1 UNK 0.0894 5 C2 3.4300 -1.4860 0.4020 C.3 1 UNK 0.1079 6 C3 3.4640 0.9160 0.4550 C.3 1 UNK 0.0460 7 H 3.7070 1.8270 -0.1110 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 5 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 @MOLECULE FDBF01306_H_15 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3960 3.3070 0.4320 O.3 1 UNK -0.2189 2 C 3.8000 2.1750 -0.3280 C.3 1 UNK 0.1993 3 N 3.8480 -0.2800 -0.2990 N.3 1 UNK -0.2733 4 C1 5.2940 -0.2900 -0.5300 C.3 1 UNK 0.0894 5 C2 3.4300 -1.4860 0.4020 C.3 1 UNK 0.0460 6 C3 3.4640 0.9160 0.4550 C.3 1 UNK 0.1079 7 H 2.3420 -1.5180 0.5600 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 6 1 3 3 4 1 4 3 5 1 5 3 6 1 6 5 7 1 @MOLECULE FDBF01306_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9440 3.1140 -0.1220 C.3 1 UNK 0.1043 2 C1 -1.6380 2.6580 0.5090 C.3 1 UNK 0.1544 3 O -1.0080 1.7310 -0.3650 O.3 1 UNK -0.3805 4 N -3.8290 1.9740 -0.3590 N.3 1 UNK -0.2682 5 C2 -4.8140 2.2980 -1.3910 C.3 1 UNK 0.0897 6 C3 -4.4980 1.5800 0.8800 C.3 1 UNK 0.0897 7 H 0.0920 1.7060 -0.3530 H 1 UNK 0.2105 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 4 3 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF01306_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9440 3.1140 -0.1220 C.3 1 UNK 0.1079 2 C1 -1.6380 2.6580 0.5090 C.3 1 UNK 0.1993 3 O -1.0080 1.7310 -0.3650 O.3 1 UNK -0.2189 4 N -3.8290 1.9740 -0.3590 N.3 1 UNK -0.2733 5 C2 -4.8140 2.2980 -1.3910 C.3 1 UNK 0.0894 6 C3 -4.4980 1.5800 0.8800 C.3 1 UNK 0.0460 7 H -4.8640 0.5450 0.8180 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 4 4 5 1 5 4 6 1 6 6 7 1 @MOLECULE FDBF01306_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.4430 0.6300 -0.1500 O.3 1 UNK -0.2192 2 C 4.1960 0.5670 -0.8330 C.3 1 UNK 0.1950 3 N 1.7800 0.5230 -0.5440 N.3 1 UNK -0.2195 4 C1 3.0500 0.5160 0.1830 C.3 1 UNK 0.0840 5 C2 0.6580 0.5290 0.3810 C.3 1 UNK 0.1071 6 H 3.1320 -0.3690 0.8320 H 1 UNK 0.0525 @BOND 1 1 2 1 2 2 4 1 3 3 4 1 4 3 5 1 5 4 6 1 @MOLECULE FDBF01306_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4380 0.8240 0.7290 N.3 1 UNK -0.2142 2 C 3.4160 1.8780 0.5050 C.3 1 UNK 0.1075 3 C1 2.3110 -0.0240 -0.4540 C.3 1 UNK 0.1172 4 O 1.2320 -1.9840 -1.4030 O.3 1 UNK -0.2262 5 C2 1.2980 -1.1630 -0.2290 C.3 1 UNK 0.1480 6 H 0.2910 -0.7850 0.0020 H 1 UNK 0.0676 @BOND 1 1 3 1 2 1 2 1 3 3 5 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF01306_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6130 -1.8490 0.7830 O.3 1 UNK -0.3805 2 N -4.2450 -1.2330 -0.1080 N.3 1 UNK -0.2139 3 C -3.9070 -2.1020 -1.2370 C.3 1 UNK 0.1075 4 C1 -3.9720 -1.7030 1.2300 C.3 1 UNK 0.1204 5 C2 -2.5800 -1.2710 1.6590 C.3 1 UNK 0.1559 6 H -0.6810 -1.2860 0.6250 H 1 UNK 0.2105 @BOND 1 1 6 1 2 1 5 1 3 2 3 1 4 2 4 1 5 4 5 1 @MOLECULE FDBF01306_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0830 -1.5880 -0.3060 O.3 1 UNK -0.2299 2 C -0.2000 -0.6100 0.7280 C.3 1 UNK 0.1106 3 N 2.0150 0.2880 -0.0510 N.4 1 UNK 0.3872 4 C1 2.6910 -0.3130 1.1730 C.3 1 UNK -0.0959 5 C2 2.0460 -0.7180 -1.1930 C.3 1 UNK -0.0959 6 C3 2.7540 1.5520 -0.4690 C.3 1 UNK -0.0959 7 C4 0.5710 0.6320 0.2840 C.3 1 UNK -0.0442 8 H -1.2620 -0.4190 0.9430 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 7 1 3 2 8 1 4 3 5 1 5 3 6 1 6 3 7 1 7 3 4 1 @MOLECULE FDBF01306_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.2941 2 C 1.1600 0.6860 0.5400 C.3 1 UNK 0.1046 3 C1 3.1080 2.1910 0.4770 C.3 1 UNK 0.0859 4 O -0.1970 1.7070 2.2570 O.3 1 UNK -0.2189 5 C2 0.1790 0.4520 1.6910 C.3 1 UNK 0.1991 6 H 3.1760 0.1200 1.2800 H 1 UNK 0.1234 @BOND 1 1 3 1 2 1 2 1 3 1 6 1 4 2 5 1 5 4 5 1 @MOLECULE FDBF01306_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1080 2.1910 0.4770 C.3 1 UNK 0.1143 2 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.1583 3 C1 1.1600 0.6860 0.5400 C.3 1 UNK 0.1307 4 S 3.5560 -0.3650 1.3920 S.O2 1 UNK 0.0229 5 O 2.7680 -1.4990 1.8370 O.2 1 UNK -0.1608 6 O1 4.6850 0.0760 2.1900 O.2 1 UNK -0.1608 7 O2 -0.1970 1.7070 2.2570 O.3 1 UNK -0.2188 8 C2 0.1790 0.4520 1.6910 C.3 1 UNK 0.2011 9 H 3.9390 -0.6070 0.3900 H 1 UNK 0.2296 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 3 8 1 5 4 9 1 6 4 5 2 7 4 6 2 8 7 8 1 @MOLECULE FDBF01306_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5020 0.3470 0.0010 C.3 1 UNK 0.0631 2 N 3.6870 -0.8510 0.0030 N.3 1 UNK -0.2198 3 C1 4.3340 -2.1470 0.0170 C.3 1 UNK 0.1238 4 O 5.0690 -1.8310 -2.2480 O.3 1 UNK -0.2188 5 C2 4.3730 -2.7240 -1.3880 C.3 1 UNK 0.2008 6 H 4.5870 0.7460 1.0220 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 5 1 5 4 5 1 @MOLECULE FDBF01307_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2120 -0.9590 -1.3610 C.3 1 UNK 0.0072 2 C1 -6.0960 -0.1060 0.0740 C.3 1 UNK 0.1464 3 O -7.7820 1.3210 0.9790 O.co2 1 UNK -0.2456 4 C2 -6.5070 0.8860 1.1350 C.2 1 UNK 0.3674 5 O1 -5.7690 1.2720 2.0320 O.co2 1 UNK -0.2456 6 O2 -4.3410 1.3490 -0.6490 O.3 1 UNK -0.2229 7 C3 -4.6040 0.0090 -0.2380 C.3 1 UNK 0.1591 8 H -3.1480 -0.9460 -1.6400 H 1 UNK 0.0338 @BOND 1 1 8 1 2 1 7 1 3 2 7 1 4 2 4 1 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF01307_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0830 -1.5880 -0.3060 O.3 1 UNK -0.2229 2 C -0.2000 -0.6100 0.7280 C.3 1 UNK 0.1591 3 C1 0.5710 0.6320 0.2840 C.3 1 UNK 0.0072 4 C2 -1.6760 -0.3440 1.0270 C.3 1 UNK 0.1464 5 O1 -3.4300 1.0110 0.2340 O.co2 1 UNK -0.2456 6 C3 -2.5050 0.2280 -0.1320 C.2 1 UNK 0.3674 7 O2 -2.1830 -0.1390 -1.2950 O.co2 1 UNK -0.2456 8 H 1.6150 0.3840 0.0420 H 1 UNK 0.0338 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 3 8 1 5 4 6 1 6 5 6 ar 7 6 7 ar @MOLECULE FDBF01307_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0380 1.1810 -0.3870 C.3 1 UNK 0.1464 2 O -7.0640 -0.9250 -0.6230 O.co2 1 UNK -0.2456 3 C1 -6.3250 -0.0830 -1.2120 C.2 1 UNK 0.3674 4 O1 -5.8110 -0.1370 -2.3620 O.co2 1 UNK -0.2456 5 O2 -6.0490 2.9380 -2.0060 O.3 1 UNK -0.2229 6 C2 -5.1990 2.2530 -1.0810 C.3 1 UNK 0.1591 7 C3 -4.6300 3.2990 -0.1130 C.3 1 UNK 0.0072 8 H -3.9150 2.9320 0.6380 H 1 UNK 0.0338 @BOND 1 1 3 1 2 1 6 1 3 2 3 ar 4 3 4 ar 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF01307_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4610 1.2860 -0.7810 C.3 1 UNK 0.1464 2 O -5.2760 -0.8950 -1.3220 O.co2 1 UNK -0.2456 3 C1 -5.0370 -0.0280 -0.3070 C.2 1 UNK 0.3674 4 O1 -5.2490 -0.2960 0.8690 O.co2 1 UNK -0.2456 5 C2 -2.5520 2.9800 -0.5790 C.3 1 UNK 0.0072 6 O2 -3.2710 1.6400 1.2960 O.3 1 UNK -0.2229 7 C3 -3.1230 1.6290 -0.1220 C.3 1 UNK 0.1591 8 H -1.5750 3.2150 -0.1320 H 1 UNK 0.0338 @BOND 1 1 3 1 2 1 7 1 3 2 3 ar 4 3 4 ar 5 5 8 1 6 5 7 1 7 6 7 1 @MOLECULE FDBF01308_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4520 -1.8770 -0.3730 O.2 1 UNK -0.2752 2 C -1.9330 -0.8010 -0.7330 C.2 1 UNK 0.2215 3 N -3.0120 -0.1860 -0.1170 N.am 1 UNK -0.2716 4 C1 -3.5810 -0.6730 1.1330 C.3 1 UNK 0.1790 5 C2 -4.3860 0.5020 1.6760 C.3 1 UNK 0.0332 6 C3 -4.8080 1.2550 0.4160 C.3 1 UNK 0.0238 7 C4 -3.6120 1.0860 -0.5090 C.3 1 UNK 0.0939 8 O1 -4.5030 -2.7210 1.8220 O.co2 1 UNK -0.2438 9 C5 -4.4590 -1.8400 0.7930 C.2 1 UNK 0.3825 10 O2 -5.0590 -1.9840 -0.2620 O.co2 1 UNK -0.2438 11 C6 -1.3580 -0.0690 -1.9190 C.3 1 UNK 0.0547 12 C7 -2.0460 -0.5230 -3.1910 C.3 1 UNK 0.0050 13 H -0.2830 -0.3000 -1.9460 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 7 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 ar 11 9 10 ar 12 11 12 1 13 11 13 1 @MOLECULE FDBF01308_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4230 1.5070 0.6860 C.3 1 UNK -0.0168 2 C1 1.4040 0.5690 0.0300 C.3 1 UNK 0.0808 3 O 1.0400 -1.2700 1.4990 O.2 1 UNK -0.2749 4 C2 1.5970 -0.8580 0.4790 C.2 1 UNK 0.2257 5 N 2.4300 -1.6270 -0.3180 N.am 1 UNK -0.2713 6 C3 2.5960 -3.0610 -0.1210 C.3 1 UNK 0.1790 7 C4 3.1850 -3.5670 -1.4330 C.3 1 UNK 0.0332 8 C5 3.9630 -2.3630 -1.9600 C.3 1 UNK 0.0238 9 C6 3.1080 -1.1800 -1.5310 C.3 1 UNK 0.0939 10 O1 3.2840 -4.3940 1.6870 O.co2 1 UNK -0.2438 11 C7 3.5480 -3.2430 1.0230 C.2 1 UNK 0.3825 12 O2 4.4430 -2.4660 1.3210 O.co2 1 UNK -0.2438 13 H 2.2820 2.5520 0.3730 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 13 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 9 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 8 1 11 8 9 1 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01309_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3260 1.4060 -0.8350 C.3 1 UNK 0.0265 2 S 4.9350 -1.2240 -0.2740 S.2 1 UNK -0.0705 3 C1 3.8210 0.0300 -0.6370 C.ar 1 UNK 0.0840 4 N 2.5550 -0.3160 -0.7180 N.ar 1 UNK -0.2415 5 C2 2.4470 -1.6720 -0.4770 C.ar 1 UNK 0.1060 6 C3 3.6290 -2.3340 -0.2170 C.ar 1 UNK 0.0572 7 H 4.3530 1.9750 0.1050 H 1 UNK 0.0383 @BOND 1 1 3 1 2 1 7 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF01309_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3260 1.4060 -0.8350 C.3 1 UNK 0.0594 2 S 4.9350 -1.2240 -0.2740 S.2 1 UNK -0.0709 3 C1 3.8210 0.0300 -0.6370 C.ar 1 UNK 0.0879 4 N 2.5550 -0.3160 -0.7180 N.ar 1 UNK -0.2510 5 C2 2.4470 -1.6720 -0.4770 C.ar 1 UNK 0.0434 6 C3 3.6290 -2.3340 -0.2170 C.ar 1 UNK 0.0471 7 H 1.4480 -2.1300 -0.5060 H 1 UNK 0.0841 @BOND 1 1 3 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 ar 6 5 7 1 7 5 6 ar @MOLECULE FDBF01310_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3260 1.4060 -0.8350 C.3 1 UNK 0.1255 2 N 4.3620 2.1660 0.4210 N.3 1 UNK -0.2648 3 C1 3.0290 2.6690 0.7440 C.3 1 UNK 0.0900 4 C2 5.3170 3.2660 0.3190 C.3 1 UNK 0.0900 5 S 4.9350 -1.2240 -0.2740 S.2 1 UNK -0.0696 6 C3 3.8210 0.0300 -0.6370 C.ar 1 UNK 0.1037 7 N1 2.5550 -0.3160 -0.7180 N.ar 1 UNK -0.2496 8 C4 2.4470 -1.6720 -0.4770 C.ar 1 UNK 0.0434 9 C5 3.6290 -2.3340 -0.2170 C.ar 1 UNK 0.0472 10 H 1.4480 -2.1300 -0.5060 H 1 UNK 0.0841 @BOND 1 1 6 1 2 1 2 1 3 2 4 1 4 2 3 1 5 5 6 ar 6 5 9 ar 7 6 7 ar 8 7 8 ar 9 8 10 1 10 8 9 ar @MOLECULE FDBF01311_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0900 -2.2940 -0.5170 C.3 1 UNK 0.0202 2 C1 4.3260 1.4060 -0.8350 C.3 1 UNK 0.0594 3 S 4.9350 -1.2240 -0.2740 S.2 1 UNK -0.0706 4 C2 3.8210 0.0300 -0.6370 C.ar 1 UNK 0.0882 5 N 2.5550 -0.3160 -0.7180 N.ar 1 UNK -0.2473 6 C3 2.4470 -1.6720 -0.4770 C.ar 1 UNK 0.0614 7 C4 3.6290 -2.3340 -0.2170 C.ar 1 UNK 0.0509 8 H 0.6080 -2.2750 0.4720 H 1 UNK 0.0377 @BOND 1 1 6 1 2 1 8 1 3 2 4 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01311_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0900 -2.2940 -0.5170 C.3 1 UNK 0.0527 2 C1 4.3260 1.4060 -0.8350 C.3 1 UNK 0.0265 3 S 4.9350 -1.2240 -0.2740 S.2 1 UNK -0.0709 4 C2 3.8210 0.0300 -0.6370 C.ar 1 UNK 0.0836 5 N 2.5550 -0.3160 -0.7180 N.ar 1 UNK -0.2473 6 C3 2.4470 -1.6720 -0.4770 C.ar 1 UNK 0.0660 7 C4 3.6290 -2.3340 -0.2170 C.ar 1 UNK 0.0512 8 H 4.3530 1.9750 0.1050 H 1 UNK 0.0383 @BOND 1 1 6 1 2 2 4 1 3 2 8 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01312_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0900 -2.2940 -0.5170 C.3 1 UNK 0.0202 2 C1 4.3260 1.4060 -0.8350 C.3 1 UNK 0.1256 3 N 4.3620 2.1660 0.4210 N.3 1 UNK -0.2648 4 C2 3.0290 2.6690 0.7440 C.3 1 UNK 0.0900 5 C3 5.3170 3.2660 0.3190 C.3 1 UNK 0.0900 6 S 4.9350 -1.2240 -0.2740 S.2 1 UNK -0.0692 7 C4 3.8210 0.0300 -0.6370 C.ar 1 UNK 0.1040 8 N1 2.5550 -0.3160 -0.7180 N.ar 1 UNK -0.2459 9 C5 2.4470 -1.6720 -0.4770 C.ar 1 UNK 0.0615 10 C6 3.6290 -2.3340 -0.2170 C.ar 1 UNK 0.0510 11 H 0.6080 -2.2750 0.4720 H 1 UNK 0.0377 @BOND 1 1 9 1 2 1 11 1 3 2 7 1 4 2 3 1 5 3 5 1 6 3 4 1 7 6 7 ar 8 6 10 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01313_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3670 -0.4190 0.3520 N.3 1 UNK -0.2445 2 S 0.7420 -0.8470 -0.0550 S.3 1 UNK -0.1378 3 C -0.3830 -1.6220 1.1480 C.3 1 UNK 0.0760 4 C1 -1.8100 -1.7250 0.6230 C.3 1 UNK 0.0957 5 C2 2.2760 -1.0060 0.8870 C.3 1 UNK 0.0692 6 H -3.3860 -0.2490 -0.0270 H 1 UNK 0.1414 @BOND 1 1 6 1 2 1 4 1 3 2 5 1 4 2 3 1 5 3 4 1 @MOLECULE FDBF01313_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2110 -2.1380 -0.0870 C.3 1 UNK 0.1209 2 C1 -1.2640 -3.0760 0.6510 C.3 1 UNK 0.0777 3 C2 1.0900 -2.2940 -0.5170 C.3 1 UNK 0.0317 4 N -2.5830 -1.0110 0.7360 N.3 1 UNK -0.1304 5 S 0.2980 -2.2630 1.1070 S.3 1 UNK -0.1433 6 H 2.0890 -1.8360 -0.4870 H 1 UNK 0.0434 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 3 6 1 5 3 5 1 @MOLECULE FDBF01316_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 6.3690 2.1210 0.5720 S.2 1 UNK -0.0666 2 C 7.4580 0.7980 0.4900 C.ar 1 UNK 0.0475 3 C1 6.7620 -0.3570 0.2000 C.ar 1 UNK 0.0437 4 N 5.3970 -0.2150 0.0440 N.ar 1 UNK -0.2467 5 C2 5.0780 1.0480 0.2180 C.ar 1 UNK 0.1100 6 C3 3.7550 1.5940 0.1360 C.2 1 UNK 0.0257 7 C4 2.6460 0.8640 -0.1360 C.2 1 UNK 0.0021 8 H 7.2580 -1.3330 0.0980 H 1 UNK 0.0841 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 1 8 6 7 2 @MOLECULE FDBF01316_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 6.3690 2.1210 0.5720 S.2 1 UNK -0.0659 2 C 7.4580 0.7980 0.4900 C.ar 1 UNK 0.0575 3 C1 6.7620 -0.3570 0.2000 C.ar 1 UNK 0.1064 4 N 5.3970 -0.2150 0.0440 N.ar 1 UNK -0.2368 5 C2 5.0780 1.0480 0.2180 C.ar 1 UNK 0.1102 6 C3 3.7550 1.5940 0.1360 C.2 1 UNK 0.0168 7 C4 2.6460 0.8640 -0.1360 C.2 1 UNK -0.0507 8 H 1.6230 1.2660 -0.1820 H 1 UNK 0.0625 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 7 6 7 2 8 7 8 1 @MOLECULE FDBF01321_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0960 1.0490 -0.1290 C.ar 1 UNK 0.0731 2 C1 0.2000 0.5390 -0.0690 C.ar 1 UNK 0.0166 3 C2 1.2940 1.3950 -0.1980 C.ar 1 UNK 0.0013 4 C3 1.0900 2.7620 -0.3870 C.ar 1 UNK 0.0001 5 C4 -0.2070 3.2730 -0.4470 C.ar 1 UNK 0.0013 6 C5 -1.3000 2.4160 -0.3180 C.ar 1 UNK 0.0166 7 O -4.0330 1.6350 -0.1890 O.2 1 UNK -0.2774 8 C6 -3.5580 0.5160 -0.0360 C.2 1 UNK 0.2237 9 N -2.2060 0.1800 0.0020 N.am 1 UNK -0.1826 10 C7 3.7550 1.5940 0.1360 C.2 1 UNK 0.0000 11 C8 2.6460 0.8640 -0.1360 C.2 1 UNK 0.0000 12 H -4.1770 -0.3840 0.0950 H 1 UNK 0.1273 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am 11 8 12 1 12 10 11 2 @MOLECULE FDBF01321_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0960 1.0490 -0.1290 C.ar 1 UNK 0.0738 2 C1 0.2000 0.5390 -0.0690 C.ar 1 UNK 0.0166 3 C2 1.2940 1.3950 -0.1980 C.ar 1 UNK 0.0007 4 C3 1.0900 2.7620 -0.3870 C.ar 1 UNK 0.0001 5 C4 -0.2070 3.2730 -0.4470 C.ar 1 UNK 0.0013 6 C5 -1.3000 2.4160 -0.3180 C.ar 1 UNK 0.0166 7 O -4.0330 1.6350 -0.1890 O.2 1 UNK -0.2629 8 C6 -3.5580 0.5160 -0.0360 C.2 1 UNK 0.3247 9 N -2.2060 0.1800 0.0020 N.am 1 UNK -0.1715 10 C7 3.7550 1.5940 0.1360 C.2 1 UNK -0.0528 11 C8 2.6460 0.8640 -0.1360 C.2 1 UNK -0.0089 12 H 4.7700 1.1750 0.1990 H 1 UNK 0.0624 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am 11 10 11 2 12 10 12 1 @MOLECULE FDBF01322_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0960 1.0490 -0.1290 C.ar 1 UNK 0.0734 2 C1 0.2000 0.5390 -0.0690 C.ar 1 UNK 0.0166 3 C2 1.2940 1.3950 -0.1980 C.ar 1 UNK 0.0013 4 C3 1.0900 2.7620 -0.3870 C.ar 1 UNK 0.0001 5 C4 -0.2070 3.2730 -0.4470 C.ar 1 UNK 0.0013 6 C5 -1.3000 2.4160 -0.3180 C.ar 1 UNK 0.0166 7 O -4.0330 1.6350 -0.1890 O.2 1 UNK -0.2733 8 C6 -3.5580 0.5160 -0.0360 C.2 1 UNK 0.2413 9 N -2.2060 0.1800 0.0020 N.am 1 UNK -0.1795 10 C7 -4.4180 -0.7340 0.1460 C.3 1 UNK 0.0612 11 C8 3.7550 1.5940 0.1360 C.2 1 UNK 0.0000 12 C9 2.6460 0.8640 -0.1360 C.2 1 UNK 0.0000 13 H -5.5090 -0.6180 0.0700 H 1 UNK 0.0410 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 3 12 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am 11 8 10 1 12 10 13 1 13 11 12 2 @MOLECULE FDBF01322_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0960 1.0490 -0.1290 C.ar 1 UNK 0.0734 2 C1 0.2000 0.5390 -0.0690 C.ar 1 UNK 0.0166 3 C2 1.2940 1.3950 -0.1980 C.ar 1 UNK 0.0007 4 C3 1.0900 2.7620 -0.3870 C.ar 1 UNK 0.0001 5 C4 -0.2070 3.2730 -0.4470 C.ar 1 UNK 0.0013 6 C5 -1.3000 2.4160 -0.3180 C.ar 1 UNK 0.0166 7 O -4.0330 1.6350 -0.1890 O.2 1 UNK -0.2730 8 C6 -3.5580 0.5160 -0.0360 C.2 1 UNK 0.2461 9 N -2.2060 0.1800 0.0020 N.am 1 UNK -0.1792 10 C7 -4.4180 -0.7340 0.1460 C.3 1 UNK 0.0968 11 C8 3.7550 1.5940 0.1360 C.2 1 UNK -0.0528 12 C9 2.6460 0.8640 -0.1360 C.2 1 UNK -0.0089 13 H 4.7700 1.1750 0.1990 H 1 UNK 0.0624 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 3 12 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am 11 8 10 1 12 11 12 2 13 11 13 1 @MOLECULE FDBF01323_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9600 -0.5710 0.0380 C.3 1 UNK 0.0752 2 O -7.9490 -1.9200 0.1830 O.co2 1 UNK -0.2460 3 C1 -6.5930 -1.9590 0.2570 C.2 1 UNK 0.3602 4 O1 -5.9760 -2.9930 0.4760 O.co2 1 UNK -0.2460 5 C2 -6.3990 -0.0530 -1.3650 C.3 1 UNK 0.0067 6 C3 -5.9860 -0.9280 -2.5430 C.3 1 UNK 0.0002 7 C4 -6.5270 0.3960 1.1210 C.3 1 UNK 0.0067 8 C5 -6.2490 -0.0060 2.5660 C.3 1 UNK 0.0002 9 H -4.8690 -0.6860 0.1150 H 1 UNK 0.0427 @BOND 1 1 5 1 2 1 9 1 3 1 3 1 4 1 7 1 5 2 3 ar 6 3 4 ar 7 5 6 1 8 7 8 1 @MOLECULE FDBF01323_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9600 -0.5710 0.0380 C.3 1 UNK 0.0899 2 O -7.9490 -1.9200 0.1830 O.co2 1 UNK -0.2457 3 C1 -6.5930 -1.9590 0.2570 C.2 1 UNK 0.3635 4 O1 -5.9760 -2.9930 0.4760 O.co2 1 UNK -0.2457 5 C2 -6.3990 -0.0530 -1.3650 C.3 1 UNK 0.0104 6 C3 -5.9860 -0.9280 -2.5430 C.3 1 UNK 0.0005 7 C4 -6.5270 0.3960 1.1210 C.3 1 UNK 0.0104 8 C5 -6.2490 -0.0060 2.5660 C.3 1 UNK 0.0005 9 C6 -4.4180 -0.7340 0.1460 C.3 1 UNK -0.0156 10 H -3.7990 0.1660 0.0150 H 1 UNK 0.0318 @BOND 1 1 5 1 2 1 9 1 3 1 3 1 4 1 7 1 5 2 3 ar 6 3 4 ar 7 5 6 1 8 7 8 1 9 9 10 1 @MOLECULE FDBF01324_H_1 5 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4520 -1.7170 0.0580 C.3 1 UNK -0.0225 2 C1 6.7970 -2.8580 0.8640 C.3 1 UNK -0.0042 3 C2 7.0880 -3.7740 -0.3430 C.3 1 UNK -0.0006 4 C3 7.0720 -2.5010 -1.2150 C.3 1 UNK -0.0042 5 H 6.9570 -0.7400 0.1600 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 5 1 3 1 2 1 4 2 3 1 5 3 4 1 @MOLECULE FDBF01325_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.7210 3.6100 -0.6490 F 1 UNK -0.2208 2 C 5.4260 2.5150 0.1010 C.3 1 UNK 0.2579 3 S 3.8480 1.8240 -0.4350 S.3 1 UNK -0.0432 4 C1 3.7200 0.4380 0.6470 C.2 1 UNK 0.1796 5 O 4.5700 0.1590 1.4840 O.2 1 UNK -0.2888 6 H 2.8060 -0.1560 0.5000 H 1 UNK 0.1154 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 6 1 5 4 5 2 @MOLECULE FDBF01326_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.8480 1.8240 -0.4350 S.3 1 UNK -0.0967 2 C 3.7200 0.4380 0.6470 C.2 1 UNK 0.2623 3 O 4.5700 0.1590 1.4840 O.2 1 UNK -0.2759 4 H 4.8100 2.2450 -0.1080 H 1 UNK 0.1103 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 @MOLECULE FDBF01326_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.8480 1.8240 -0.4350 S.3 1 UNK -0.0152 2 C 3.7200 0.4380 0.6470 C.2 1 UNK 0.1871 3 O 4.5700 0.1590 1.4840 O.2 1 UNK -0.2880 4 H 2.8060 -0.1560 0.5000 H 1 UNK 0.1161 @BOND 1 1 2 1 2 2 4 1 3 2 3 2 @MOLECULE FDBF01326_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1460 -2.2720 0.1240 S.3 1 UNK -0.0967 2 C 1.6810 -0.9350 -0.9040 C.2 1 UNK 0.2623 3 O 1.3810 -0.8870 -2.0920 O.2 1 UNK -0.2759 4 H 0.0570 -2.1960 -0.0080 H 1 UNK 0.1103 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 @MOLECULE FDBF01327_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.8700 0.8530 0.4960 C.3 1 UNK 0.0950 2 C1 -6.5540 -0.4340 0.9260 C.3 1 UNK 0.0233 3 C2 -3.7830 1.0740 1.8040 C.3 1 UNK 0.0950 4 C3 -3.4060 2.5450 1.8340 C.3 1 UNK 0.0233 5 O -4.1970 -0.0330 -1.6500 O.2 1 UNK -0.2510 6 C4 -3.6790 0.2720 -0.5720 C.2 1 UNK 0.3198 7 N -2.3010 0.2090 -0.3710 N.am 1 UNK -0.2168 8 N1 -4.4200 0.7180 0.5380 N.am 1 UNK -0.2631 9 H -1.6060 -0.1150 -1.1600 H 1 UNK 0.1744 @BOND 1 1 8 1 2 1 2 1 3 3 8 1 4 3 4 1 5 5 6 2 6 6 7 am 7 6 8 am 8 7 9 1 @MOLECULE FDBF01327_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.1460 -1.2400 -0.5340 C.3 1 UNK 0.0950 2 C1 -5.7560 -2.6720 -0.8330 C.3 1 UNK 0.0233 3 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2510 4 C2 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3198 5 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.2631 6 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.2168 7 C3 -5.2670 -0.6560 1.7010 C.3 1 UNK 0.0950 8 C4 -6.1020 0.4820 2.2520 C.3 1 UNK 0.0233 9 H -2.0970 0.9640 0.4290 H 1 UNK 0.1744 @BOND 1 1 2 1 2 1 5 1 3 3 4 2 4 4 5 am 5 4 6 am 6 5 7 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF01328_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6030 0.7420 -0.3960 O.3 1 UNK -0.4630 2 C -4.4350 0.2110 0.2300 C.3 1 UNK 0.2845 3 C1 -4.8090 -0.5570 1.4830 C.3 1 UNK 0.2583 4 O1 -5.5990 -1.6990 1.1400 O.3 1 UNK -0.4679 5 C2 -6.5910 -1.3830 0.2480 C.ar 1 UNK 0.1724 6 C3 -6.5990 -0.1950 -0.4880 C.ar 1 UNK 0.1729 7 C4 -7.6560 0.0830 -1.3540 C.ar 1 UNK 0.0401 8 C5 -8.6900 -0.8410 -1.5060 C.ar 1 UNK 0.0033 9 C6 -8.6680 -2.0400 -0.7920 C.ar 1 UNK 0.0033 10 C7 -7.6180 -2.3130 0.0850 C.ar 1 UNK 0.0400 11 O2 -4.1540 2.4660 0.8660 O.2 1 UNK -0.2708 12 C8 -3.6040 1.4050 0.5590 C.2 1 UNK 0.2699 13 N -2.2210 1.2290 0.5010 N.am 1 UNK -0.2737 14 C9 -1.5690 -0.0310 0.1370 C.3 1 UNK 0.1106 15 C10 -0.1290 -0.1210 0.6420 C.3 1 UNK 0.0904 16 N1 0.6510 1.0360 0.1970 N.3 1 UNK -0.2946 17 C11 -0.0510 2.3050 -0.0140 C.3 1 UNK 0.0904 18 C12 -1.3380 2.3520 0.8050 C.3 1 UNK 0.1106 19 H 1.7400 0.9660 0.0510 H 1 UNK 0.1233 @BOND 1 1 6 1 2 1 2 1 3 2 12 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 2 14 12 13 am 15 13 14 1 16 13 18 1 17 14 15 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 @MOLECULE FDBF01329_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6030 0.7420 -0.3960 O.3 1 UNK -0.4764 2 C -4.4350 0.2110 0.2300 C.3 1 UNK 0.1885 3 C1 -4.8090 -0.5570 1.4830 C.3 1 UNK 0.2443 4 O1 -5.5990 -1.6990 1.1400 O.3 1 UNK -0.4689 5 C2 -6.5910 -1.3830 0.2480 C.ar 1 UNK 0.1723 6 C3 -6.5990 -0.1950 -0.4880 C.ar 1 UNK 0.1718 7 C4 -7.6560 0.0830 -1.3540 C.ar 1 UNK 0.0400 8 C5 -8.6900 -0.8410 -1.5060 C.ar 1 UNK 0.0033 9 C6 -8.6680 -2.0400 -0.7920 C.ar 1 UNK 0.0033 10 C7 -7.6180 -2.3130 0.0850 C.ar 1 UNK 0.0400 11 H -3.8220 1.0910 0.4730 H 1 UNK 0.0816 @BOND 1 1 6 1 2 1 2 1 3 2 11 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01329_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 -3.1720 1.1380 O.3 1 UNK -0.4684 2 C -1.2330 -2.3300 0.1220 C.ar 1 UNK 0.1718 3 C1 0.1150 -1.9770 0.0450 C.ar 1 UNK 0.0317 4 C2 0.5550 -1.1390 -0.9790 C.ar 1 UNK -0.0418 5 C3 -0.3500 -0.6520 -1.9230 C.ar 1 UNK -0.0050 6 C4 -1.7000 -0.9930 -1.8390 C.ar 1 UNK 0.0394 7 C5 -2.1440 -1.8200 -0.8070 C.ar 1 UNK 0.1723 8 O1 -3.4840 -2.1030 -0.7650 O.3 1 UNK -0.4684 9 C6 -3.8740 -2.6530 0.4960 C.3 1 UNK 0.2526 10 C7 -2.8990 -3.7330 0.9220 C.3 1 UNK 0.2526 11 H 1.6170 -0.8580 -1.0410 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 6 7 ar 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF01330_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2040 2.3360 -0.2550 O.2 1 UNK -0.2732 2 C 0.2110 1.1940 -0.1160 C.2 1 UNK 0.2437 3 N 1.5190 0.7840 -0.1820 N.am 1 UNK -0.1450 4 C1 1.6910 -0.5710 -0.0670 C.2 1 UNK 0.2480 5 O1 2.7480 -1.1850 -0.0750 O.2 1 UNK -0.2729 6 C2 0.3310 -1.2030 0.0300 C.3 1 UNK 0.0919 7 C3 -0.6410 -0.0220 0.2040 C.3 1 UNK 0.0609 8 C4 -1.1270 0.0840 1.6520 C.3 1 UNK 0.0054 9 H -1.4930 -0.0880 -0.4890 H 1 UNK 0.0412 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 4 5 2 6 4 6 1 7 6 7 1 8 7 9 1 9 7 8 1 @MOLECULE FDBF01331_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2110 0.1870 0.5860 O.2 1 UNK -0.2990 2 C -4.4660 -0.3300 -0.2460 C.2 1 UNK 0.1454 3 Cl -5.6790 -2.7120 0.1520 Cl 1 UNK -0.1056 4 C1 -4.7510 -1.6520 -0.9190 C.3 1 UNK 0.1547 5 H -3.5290 0.1650 -0.5420 H 1 UNK 0.1046 @BOND 1 1 2 2 2 2 4 1 3 2 5 1 4 3 4 1 @MOLECULE FDBF01336_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8810 -0.0130 -0.2540 C.ar 1 UNK -0.0221 2 C1 2.5700 0.8950 0.7470 C.ar 1 UNK -0.0043 3 C2 3.5480 1.7830 1.1940 C.ar 1 UNK -0.0003 4 C3 4.8260 1.7530 0.6360 C.ar 1 UNK -0.0000 5 C4 5.1260 0.8340 -0.3700 C.ar 1 UNK -0.0003 6 C5 4.1480 -0.0540 -0.8180 C.ar 1 UNK -0.0043 7 C6 0.7640 -3.3270 -0.4840 C.3 1 UNK 0.0689 8 C7 1.0140 -3.6330 -1.9610 C.3 1 UNK 0.0185 9 C8 1.7900 -2.3010 0.0330 C.3 1 UNK 0.0217 10 C9 1.8240 -0.9730 -0.7380 C.3 1 UNK 0.0278 11 N -0.6020 -2.8330 -0.3100 N.3 1 UNK -0.2469 12 H -0.7990 -2.5990 0.7460 H 1 UNK 0.1413 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 11 1 10 7 9 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF01337_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0280 -0.4460 -0.0090 O.3 1 UNK -0.5055 2 O1 5.4980 0.2350 0.0170 O.3 1 UNK -0.2866 3 C 4.1470 0.0670 0.0100 C.ar 1 UNK 0.1959 4 C1 3.3060 1.1780 -0.0620 C.ar 1 UNK 0.0451 5 C2 1.9220 1.0050 -0.0680 C.ar 1 UNK 0.0399 6 C3 1.3880 -0.2770 -0.0020 C.ar 1 UNK 0.1339 7 C4 2.2200 -1.3890 0.0700 C.ar 1 UNK 0.0399 8 C5 3.6040 -1.2160 0.0760 C.ar 1 UNK 0.0451 9 H -0.5840 0.4660 -0.0670 H 1 UNK 0.2922 @BOND 1 1 9 1 2 1 6 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01337_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK -0.0028 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1882 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0447 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0453 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1953 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0368 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.2866 8 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.2872 9 H 0.1030 0.0120 1.3000 H 1 UNK 0.0663 @BOND 1 1 2 ar 2 1 6 ar 3 1 9 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar @MOLECULE FDBF01337_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0399 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1339 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0399 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0451 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1959 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0451 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.2866 8 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.5055 9 H 1.2290 -2.7680 -0.4350 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 7 1 8 5 6 ar 9 8 9 1 @MOLECULE FDBF01338_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9730 -0.1530 0.2790 C.ar 1 UNK -0.0079 2 C1 -1.4840 -1.4260 0.0800 C.ar 1 UNK 0.1311 3 C2 -2.8180 -1.5750 -0.2990 C.ar 1 UNK 0.0394 4 C3 -3.6240 -0.4500 -0.4750 C.ar 1 UNK 0.0400 5 C4 -3.0950 0.8250 -0.2710 C.ar 1 UNK 0.1383 6 C5 -1.7610 0.9740 0.1080 C.ar 1 UNK 0.0316 7 O -3.8820 1.9220 -0.4410 O.3 1 UNK -0.4714 8 C6 -3.3030 3.1930 -0.2230 C.3 1 UNK 0.2525 9 O1 -0.7110 -2.5350 0.2460 O.3 1 UNK -0.4720 10 C7 -1.3080 -3.7970 0.0240 C.3 1 UNK 0.2524 11 H 0.0770 -0.0210 0.5780 H 1 UNK 0.0661 @BOND 1 1 2 ar 2 1 6 ar 3 1 11 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar 10 7 8 1 11 9 10 1 @MOLECULE FDBF01338_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0280 -0.4460 -0.0090 O.3 1 UNK -0.4799 2 O1 5.4980 0.2350 0.0170 O.3 1 UNK -0.2866 3 C 4.1470 0.0670 0.0100 C.ar 1 UNK 0.1959 4 C1 3.3060 1.1780 -0.0620 C.ar 1 UNK 0.0451 5 C2 1.9220 1.0050 -0.0680 C.ar 1 UNK 0.0402 6 C3 1.3880 -0.2770 -0.0020 C.ar 1 UNK 0.1383 7 C4 2.2200 -1.3890 0.0700 C.ar 1 UNK 0.0402 8 C5 3.6040 -1.2160 0.0760 C.ar 1 UNK 0.0451 9 C6 -0.7630 0.7330 -0.0840 C.3 1 UNK 0.1805 10 H -1.8290 0.4610 -0.0490 H 1 UNK 0.0811 @BOND 1 1 9 1 2 1 6 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF01338_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK -0.0078 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1311 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0396 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0451 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1953 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0367 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.2866 8 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4720 9 C6 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.2524 10 H 0.1030 0.0120 1.3000 H 1 UNK 0.0662 @BOND 1 1 2 ar 2 1 6 ar 3 1 10 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar 10 8 9 1 @MOLECULE FDBF01338_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0400 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1389 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0400 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0397 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1339 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0397 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.5055 8 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4714 9 C6 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.2525 10 H -4.3960 0.7480 0.1340 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 7 1 8 5 6 ar 9 7 10 1 10 8 9 1 @MOLECULE FDBF01338_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK -0.0030 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1882 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0445 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0401 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1383 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0317 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4714 8 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.2872 9 C6 -4.4220 1.0710 0.0910 C.3 1 UNK 0.2525 10 H 0.1030 0.0120 1.3000 H 1 UNK 0.0663 @BOND 1 1 2 ar 2 1 6 ar 3 1 10 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar 10 7 9 1 @MOLECULE FDBF01338_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0400 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1383 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0400 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0400 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1389 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0400 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4714 8 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4799 9 C6 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.1805 10 C7 -4.4220 1.0710 0.0910 C.3 1 UNK 0.2525 11 H 2.4560 -2.7690 -0.6510 H 1 UNK 0.0811 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 7 1 8 5 6 ar 9 7 10 1 10 8 9 1 11 9 11 1 @MOLECULE FDBF01338_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6300 0.8290 -0.7980 C.ar 1 UNK 0.1339 2 C1 -4.1580 2.0740 -0.3830 C.ar 1 UNK 0.0397 3 C2 -5.0380 3.0070 0.1640 C.ar 1 UNK 0.0400 4 C3 -6.3910 2.6950 0.2960 C.ar 1 UNK 0.1389 5 C4 -6.8640 1.4500 -0.1200 C.ar 1 UNK 0.0400 6 C5 -5.9840 0.5170 -0.6660 C.ar 1 UNK 0.0397 7 O -7.2510 3.6060 0.8290 O.3 1 UNK -0.4714 8 C6 -8.6210 3.2220 0.9350 C.3 1 UNK 0.2525 9 O1 -3.7590 -0.0950 -1.3400 O.3 1 UNK -0.5055 10 H -3.2690 -0.7950 -0.6470 H 1 UNK 0.2922 @BOND 1 1 9 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 10 9 10 1 @MOLECULE FDBF01339_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4280 -1.1110 0.7100 O.3 1 UNK -0.4405 2 C 3.6010 0.3110 0.6240 C.3 1 UNK 0.1697 3 C1 2.2140 0.8720 0.8540 C.3 1 UNK 0.1407 4 N 1.3540 -0.2370 0.5380 N.am 1 UNK -0.2216 5 C2 2.0990 -1.4140 0.5190 C.2 1 UNK 0.4084 6 O1 1.7220 -2.5700 0.3900 O.2 1 UNK -0.2258 7 F -2.9800 -2.1930 -0.1500 F 1 UNK -0.2041 8 C3 -2.2280 -1.0990 0.0370 C.ar 1 UNK 0.1414 9 C4 -2.8440 0.1680 0.0790 C.ar 1 UNK 0.0297 10 C5 -2.0230 1.2960 0.2780 C.ar 1 UNK 0.0036 11 C6 -0.6420 1.1630 0.4280 C.ar 1 UNK 0.0152 12 C7 -0.0550 -0.1010 0.3830 C.ar 1 UNK 0.0593 13 C8 -0.8470 -1.2320 0.1880 C.ar 1 UNK 0.0446 14 H 4.0110 0.5600 -0.3670 H 1 UNK 0.0796 @BOND 1 1 5 1 2 1 2 1 3 2 14 1 4 2 3 1 5 3 4 1 6 4 12 1 7 4 5 am 8 5 6 2 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01339_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4280 -1.1110 0.7100 O.3 1 UNK -0.4324 2 C 3.6010 0.3110 0.6240 C.3 1 UNK 0.2320 3 C1 2.2140 0.8720 0.8540 C.3 1 UNK 0.1489 4 N 1.3540 -0.2370 0.5380 N.am 1 UNK -0.2212 5 C2 2.0990 -1.4140 0.5190 C.2 1 UNK 0.4088 6 O1 1.7220 -2.5700 0.3900 O.2 1 UNK -0.2258 7 F -2.9800 -2.1930 -0.1500 F 1 UNK -0.2048 8 C3 -2.2280 -1.0990 0.0370 C.ar 1 UNK 0.1336 9 C4 -2.8440 0.1680 0.0790 C.ar 1 UNK -0.0174 10 C5 -2.0230 1.2960 0.2780 C.ar 1 UNK -0.0048 11 C6 -0.6420 1.1630 0.4280 C.ar 1 UNK 0.0145 12 C7 -0.0550 -0.1010 0.3830 C.ar 1 UNK 0.0593 13 C8 -0.8470 -1.2320 0.1880 C.ar 1 UNK 0.0440 14 H -3.9320 0.2750 -0.0400 H 1 UNK 0.0653 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 12 1 6 4 5 am 7 5 6 2 8 7 8 1 9 8 9 ar 10 8 13 ar 11 9 14 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01340_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.9540 0.7590 -0.5820 O.3 1 UNK -0.3501 2 C -6.3280 -0.4120 -1.1060 C.3 1 UNK 0.1636 3 C1 -4.8390 -0.1700 -1.3210 C.3 1 UNK 0.1231 4 N -4.2280 0.3040 -0.0720 N.pl3 1 UNK -0.3010 5 C2 -4.9300 1.4120 0.5850 C.3 1 UNK 0.1231 6 C3 -6.4150 1.0850 0.6990 C.3 1 UNK 0.1636 7 F -2.9800 -2.1930 -0.1500 F 1 UNK -0.2029 8 C4 -2.2280 -1.0990 0.0370 C.ar 1 UNK 0.1527 9 C5 -2.8440 0.1680 0.0790 C.ar 1 UNK 0.0758 10 C6 -2.0230 1.2960 0.2780 C.ar 1 UNK 0.0162 11 C7 -0.6420 1.1630 0.4280 C.ar 1 UNK -0.0069 12 C8 -0.0550 -0.1010 0.3830 C.ar 1 UNK -0.0427 13 C9 -0.8470 -1.2320 0.1880 C.ar 1 UNK 0.0226 14 H 1.0340 -0.2060 0.5030 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 12 14 1 @MOLECULE FDBF01341_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1680 0.6550 -0.7470 C.3 1 UNK 0.0194 2 O 3.4280 -1.1110 0.7100 O.3 1 UNK -0.4358 3 C1 3.6010 0.3110 0.6240 C.3 1 UNK 0.1880 4 C2 2.2140 0.8720 0.8540 C.3 1 UNK 0.1617 5 N 1.3540 -0.2370 0.5380 N.am 1 UNK -0.1649 6 C3 2.0990 -1.4140 0.5190 C.2 1 UNK 0.4212 7 O1 1.7220 -2.5700 0.3900 O.2 1 UNK -0.2246 8 H 5.1660 0.2100 -0.8700 H 1 UNK 0.0350 @BOND 1 1 8 1 2 1 3 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 am 8 6 7 2 @MOLECULE FDBF01341_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1680 0.6550 -0.7470 C.3 1 UNK 0.0493 2 O 3.4280 -1.1110 0.7100 O.3 1 UNK -0.4367 3 C1 3.6010 0.3110 0.6240 C.3 1 UNK 0.1901 4 C2 2.2140 0.8720 0.8540 C.3 1 UNK 0.1362 5 N 1.3540 -0.2370 0.5380 N.am 1 UNK -0.2670 6 C3 2.0990 -1.4140 0.5190 C.2 1 UNK 0.4017 7 O1 1.7220 -2.5700 0.3900 O.2 1 UNK -0.2264 8 H 0.2660 -0.1320 0.4180 H 1 UNK 0.1529 @BOND 1 1 3 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 8 1 7 5 6 am 8 6 7 2 @MOLECULE FDBF01342_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1680 0.6550 -0.7470 C.3 1 UNK 0.0193 2 O 3.4280 -1.1110 0.7100 O.3 1 UNK -0.4366 3 C1 3.6010 0.3110 0.6240 C.3 1 UNK 0.1864 4 C2 2.2140 0.8720 0.8540 C.3 1 UNK 0.1447 5 N 1.3540 -0.2370 0.5380 N.am 1 UNK -0.2213 6 C3 2.0990 -1.4140 0.5190 C.2 1 UNK 0.4087 7 O1 1.7220 -2.5700 0.3900 O.2 1 UNK -0.2258 8 F -2.9800 -2.1930 -0.1500 F 1 UNK -0.2041 9 C4 -2.2280 -1.0990 0.0370 C.ar 1 UNK 0.1414 10 C5 -2.8440 0.1680 0.0790 C.ar 1 UNK 0.0297 11 C6 -2.0230 1.2960 0.2780 C.ar 1 UNK 0.0036 12 C7 -0.6420 1.1630 0.4280 C.ar 1 UNK 0.0152 13 C8 -0.0550 -0.1010 0.3830 C.ar 1 UNK 0.0593 14 C9 -0.8470 -1.2320 0.1880 C.ar 1 UNK 0.0446 15 H 5.1660 0.2100 -0.8700 H 1 UNK 0.0350 @BOND 1 1 15 1 2 1 3 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 13 1 8 5 6 am 9 6 7 2 10 8 9 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01342_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1680 0.6550 -0.7470 C.3 1 UNK 0.0493 2 O 3.4280 -1.1110 0.7100 O.3 1 UNK -0.4363 3 C1 3.6010 0.3110 0.6240 C.3 1 UNK 0.1907 4 C2 2.2140 0.8720 0.8540 C.3 1 UNK 0.1450 5 N 1.3540 -0.2370 0.5380 N.am 1 UNK -0.2213 6 C3 2.0990 -1.4140 0.5190 C.2 1 UNK 0.4087 7 O1 1.7220 -2.5700 0.3900 O.2 1 UNK -0.2258 8 F -2.9800 -2.1930 -0.1500 F 1 UNK -0.2048 9 C4 -2.2280 -1.0990 0.0370 C.ar 1 UNK 0.1336 10 C5 -2.8440 0.1680 0.0790 C.ar 1 UNK -0.0174 11 C6 -2.0230 1.2960 0.2780 C.ar 1 UNK -0.0048 12 C7 -0.6420 1.1630 0.4280 C.ar 1 UNK 0.0145 13 C8 -0.0550 -0.1010 0.3830 C.ar 1 UNK 0.0593 14 C9 -0.8470 -1.2320 0.1880 C.ar 1 UNK 0.0440 15 H -3.9320 0.2750 -0.0400 H 1 UNK 0.0653 @BOND 1 1 3 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 13 1 7 5 6 am 8 6 7 2 9 8 9 1 10 9 10 ar 11 9 14 ar 12 10 15 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01343_H_1 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1680 0.6550 -0.7470 C.3 1 UNK 0.1604 2 O 6.7270 1.8460 -0.0690 O.2 1 UNK -0.2733 3 C1 6.6480 0.7200 -0.5530 C.2 1 UNK 0.2420 4 N 5.4810 0.0690 -0.9090 N.am 1 UNK -0.2015 5 C2 7.8690 -0.1240 -0.8030 C.3 1 UNK 0.0964 6 O1 3.4280 -1.1110 0.7100 O.3 1 UNK -0.4344 7 C3 3.6010 0.3110 0.6240 C.3 1 UNK 0.2121 8 C4 2.2140 0.8720 0.8540 C.3 1 UNK 0.1469 9 N1 1.3540 -0.2370 0.5380 N.am 1 UNK -0.2212 10 C5 2.0990 -1.4140 0.5190 C.2 1 UNK 0.4088 11 O2 1.7220 -2.5700 0.3900 O.2 1 UNK -0.2258 12 F -2.9800 -2.1930 -0.1500 F 1 UNK -0.2048 13 C6 -2.2280 -1.0990 0.0370 C.ar 1 UNK 0.1336 14 C7 -2.8440 0.1680 0.0790 C.ar 1 UNK -0.0174 15 C8 -2.0230 1.2960 0.2780 C.ar 1 UNK -0.0048 16 C9 -0.6420 1.1630 0.4280 C.ar 1 UNK 0.0145 17 C10 -0.0550 -0.1010 0.3830 C.ar 1 UNK 0.0593 18 C11 -0.8470 -1.2320 0.1880 C.ar 1 UNK 0.0440 19 H -3.9320 0.2750 -0.0400 H 1 UNK 0.0653 @BOND 1 1 4 1 2 1 7 1 3 2 3 2 4 3 4 am 5 3 5 1 6 6 10 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 17 1 11 9 10 am 12 10 11 2 13 12 13 1 14 13 14 ar 15 13 18 ar 16 14 19 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar @MOLECULE FDBF01348_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 18.2280 -3.2870 -0.9930 O.3 1 UNK -0.3601 2 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.2317 3 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0612 4 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.0077 5 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK 0.0298 6 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.1179 7 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK 0.0321 8 O1 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3332 9 H 18.3000 -2.2120 -0.7680 H 1 UNK 0.2129 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF01348_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 18.2280 -3.2870 -0.9930 O.3 1 UNK -0.1899 2 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.2688 3 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0641 4 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.0035 5 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK 0.0052 6 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.1140 7 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK 0.0318 8 O1 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3313 9 H 13.7710 -5.7090 0.3230 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 9 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF01348_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.0052 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1140 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0318 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3313 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.2688 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0641 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.0035 8 O1 -7.4960 -2.7210 -0.5010 O.3 1 UNK -0.1899 9 H -3.8400 -6.3850 0.1870 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 9 1 3 1 7 1 4 2 3 1 5 2 4 1 6 4 5 1 7 5 8 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF01348_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.0256 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1176 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0321 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3310 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.2685 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0602 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK -0.0149 8 O1 -7.4960 -2.7210 -0.5010 O.3 1 UNK -0.1899 9 H -3.5820 -3.8930 0.2530 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 8 1 7 5 6 1 8 6 7 1 9 7 9 1 @MOLECULE FDBF01348_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.0298 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1179 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0321 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3332 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.2317 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0612 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.0077 8 O1 -7.4960 -2.7210 -0.5010 O.3 1 UNK -0.3601 9 H -7.3780 -1.6600 -0.2370 H 1 UNK 0.2129 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 8 1 7 5 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF01348_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3430 -3.4800 0.7720 O.3 1 UNK -0.3312 2 C 8.3850 -2.9080 -0.0300 C.3 1 UNK 0.2647 3 C1 9.7130 -2.8830 0.7590 C.3 1 UNK 0.0373 4 C2 10.1000 -4.3420 1.0820 C.3 1 UNK 0.0033 5 C3 8.9290 -4.9690 1.8710 C.3 1 UNK 0.0295 6 C4 7.6240 -4.8540 1.0560 C.3 1 UNK 0.1179 7 C5 6.4540 -5.4410 1.8670 C.3 1 UNK 0.0321 8 O1 8.0210 -1.5830 -0.4240 O.3 1 UNK -0.1903 9 H 10.5000 -2.3940 0.1670 H 1 UNK 0.0366 @BOND 1 1 2 1 2 1 6 1 3 2 8 1 4 2 3 1 5 3 9 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF01348_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.1160 4.0980 -0.7180 O.3 1 UNK -0.3310 2 C 7.3980 2.7070 -0.5110 C.3 1 UNK 0.2685 3 C1 8.4250 2.5300 0.6270 C.3 1 UNK 0.0602 4 C2 9.7190 3.2600 0.2320 C.3 1 UNK -0.0149 5 C3 9.3540 4.7450 0.0100 C.3 1 UNK 0.0256 6 C4 8.2980 4.8080 -1.1140 C.3 1 UNK 0.1176 7 C5 7.9180 6.2750 -1.3940 C.3 1 UNK 0.0321 8 O1 6.1890 2.0260 -0.1620 O.3 1 UNK -0.1899 9 H 10.4770 3.1060 1.0140 H 1 UNK 0.0318 @BOND 1 1 6 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF01348_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.1160 4.0980 -0.7180 O.3 1 UNK -0.3313 2 C 7.3980 2.7070 -0.5110 C.3 1 UNK 0.2688 3 C1 8.4250 2.5300 0.6270 C.3 1 UNK 0.0641 4 C2 9.7190 3.2600 0.2320 C.3 1 UNK 0.0035 5 C3 9.3540 4.7450 0.0100 C.3 1 UNK 0.0052 6 C4 8.2980 4.8080 -1.1140 C.3 1 UNK 0.1140 7 C5 7.9180 6.2750 -1.3940 C.3 1 UNK 0.0318 8 O1 6.1890 2.0260 -0.1620 O.3 1 UNK -0.1899 9 H 10.2250 5.3610 -0.2600 H 1 UNK 0.0339 @BOND 1 1 6 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 7 1 @MOLECULE FDBF01348_H_9 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.1160 4.0980 -0.7180 O.3 1 UNK -0.3332 2 C 7.3980 2.7070 -0.5110 C.3 1 UNK 0.2317 3 C1 8.4250 2.5300 0.6270 C.3 1 UNK 0.0612 4 C2 9.7190 3.2600 0.2320 C.3 1 UNK 0.0077 5 C3 9.3540 4.7450 0.0100 C.3 1 UNK 0.0298 6 C4 8.2980 4.8080 -1.1140 C.3 1 UNK 0.1179 7 C5 7.9180 6.2750 -1.3940 C.3 1 UNK 0.0321 8 O1 6.1890 2.0260 -0.1620 O.3 1 UNK -0.3601 9 H 6.3890 0.9500 -0.0530 H 1 UNK 0.2129 @BOND 1 1 6 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF01349_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.0961 2 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0548 3 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.1199 4 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK 0.0591 5 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.1172 6 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK 0.0321 7 O 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3627 8 O1 15.7100 -7.3820 -0.3780 O.3 1 UNK -0.3534 9 C6 16.8340 -8.1750 0.0180 C.3 1 UNK 0.1740 10 H 17.9780 -3.4250 -0.8240 H 1 UNK 0.0629 @BOND 1 1 10 1 2 1 2 1 3 1 7 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 7 1 9 5 6 1 10 8 9 1 @MOLECULE FDBF01349_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.1445 2 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0613 3 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.1162 4 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK 0.0323 5 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.1137 6 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK 0.0318 7 O 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3564 8 O1 15.7100 -7.3820 -0.3780 O.3 1 UNK -0.3537 9 C6 16.8340 -8.1750 0.0180 C.3 1 UNK 0.1740 10 H 13.7710 -5.7090 0.3230 H 1 UNK 0.0363 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 7 1 9 5 6 1 10 8 9 1 @MOLECULE FDBF01349_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.0323 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1137 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0318 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3564 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.1445 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0613 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.1162 8 O1 -3.3410 -3.7450 0.0770 O.3 1 UNK -0.3537 9 C6 -2.9330 -2.5340 0.7230 C.3 1 UNK 0.1740 10 H -3.8400 -6.3850 0.1870 H 1 UNK 0.0363 @BOND 1 1 2 1 2 1 10 1 3 1 7 1 4 2 3 1 5 2 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01349_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.0591 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1172 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0321 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3627 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.0961 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0548 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.1199 8 O1 -3.3410 -3.7450 0.0770 O.3 1 UNK -0.3534 9 C6 -2.9330 -2.5340 0.7230 C.3 1 UNK 0.1740 10 H -7.2040 -2.8770 -0.5150 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01349_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.7060 3.0590 1.2500 O.3 1 UNK -0.3537 2 C 12.0180 3.2560 0.7130 C.3 1 UNK 0.1740 3 O1 7.1160 4.0980 -0.7180 O.3 1 UNK -0.3564 4 C1 7.3980 2.7070 -0.5110 C.3 1 UNK 0.1445 5 C2 8.4250 2.5300 0.6270 C.3 1 UNK 0.0613 6 C3 9.7190 3.2600 0.2320 C.3 1 UNK 0.1162 7 C4 9.3540 4.7450 0.0100 C.3 1 UNK 0.0323 8 C5 8.2980 4.8080 -1.1140 C.3 1 UNK 0.1137 9 C6 7.9180 6.2750 -1.3940 C.3 1 UNK 0.0318 10 H 10.2250 5.3610 -0.2600 H 1 UNK 0.0363 @BOND 1 1 6 1 2 1 2 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF01352_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.0325 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1163 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0319 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3312 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.2713 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0936 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.1188 8 O1 -3.3410 -3.7450 0.0770 O.3 1 UNK -0.3536 9 C6 -2.9330 -2.5340 0.7230 C.3 1 UNK 0.1740 10 O2 -7.4960 -2.7210 -0.5010 O.3 1 UNK -0.1898 11 H -3.8400 -6.3850 0.1870 H 1 UNK 0.0363 @BOND 1 1 2 1 2 1 11 1 3 1 7 1 4 2 3 1 5 2 4 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF01352_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.0593 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1203 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0322 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3330 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.2342 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0907 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.1228 8 O1 -3.3410 -3.7450 0.0770 O.3 1 UNK -0.3533 9 C6 -2.9330 -2.5340 0.7230 C.3 1 UNK 0.1740 10 O2 -7.4960 -2.7210 -0.5010 O.3 1 UNK -0.3600 11 H -7.3780 -1.6600 -0.2370 H 1 UNK 0.2129 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 10 11 1 @MOLECULE FDBF01352_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 18.2280 -3.2870 -0.9930 O.3 1 UNK -0.3600 2 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.2342 3 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0907 4 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.1228 5 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK 0.0593 6 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.1203 7 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK 0.0322 8 O1 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3330 9 O2 15.7100 -7.3820 -0.3780 O.3 1 UNK -0.3533 10 C6 16.8340 -8.1750 0.0180 C.3 1 UNK 0.1740 11 H 18.3000 -2.2120 -0.7680 H 1 UNK 0.2129 @BOND 1 1 11 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 8 1 10 6 7 1 11 9 10 1 @MOLECULE FDBF01352_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 18.2280 -3.2870 -0.9930 O.3 1 UNK -0.1898 2 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.2713 3 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0936 4 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.1188 5 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK 0.0325 6 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.1163 7 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK 0.0319 8 O1 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3312 9 O2 15.7100 -7.3820 -0.3780 O.3 1 UNK -0.3536 10 C6 16.8340 -8.1750 0.0180 C.3 1 UNK 0.1740 11 H 13.7710 -5.7090 0.3230 H 1 UNK 0.0363 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 8 1 10 6 7 1 11 9 10 1 @MOLECULE FDBF01352_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.7060 3.0590 1.2500 O.3 1 UNK -0.3536 2 C 12.0180 3.2560 0.7130 C.3 1 UNK 0.1740 3 O1 7.1160 4.0980 -0.7180 O.3 1 UNK -0.3312 4 C1 7.3980 2.7070 -0.5110 C.3 1 UNK 0.2713 5 C2 8.4250 2.5300 0.6270 C.3 1 UNK 0.0936 6 C3 9.7190 3.2600 0.2320 C.3 1 UNK 0.1188 7 C4 9.3540 4.7450 0.0100 C.3 1 UNK 0.0325 8 C5 8.2980 4.8080 -1.1140 C.3 1 UNK 0.1163 9 C6 7.9180 6.2750 -1.3940 C.3 1 UNK 0.0319 10 O2 6.1890 2.0260 -0.1620 O.3 1 UNK -0.1898 11 H 10.2250 5.3610 -0.2600 H 1 UNK 0.0363 @BOND 1 1 6 1 2 1 2 1 3 3 8 1 4 3 4 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 1 @MOLECULE FDBF01352_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.7060 3.0590 1.2500 O.3 1 UNK -0.3533 2 C 12.0180 3.2560 0.7130 C.3 1 UNK 0.1740 3 O1 7.1160 4.0980 -0.7180 O.3 1 UNK -0.3330 4 C1 7.3980 2.7070 -0.5110 C.3 1 UNK 0.2342 5 C2 8.4250 2.5300 0.6270 C.3 1 UNK 0.0907 6 C3 9.7190 3.2600 0.2320 C.3 1 UNK 0.1228 7 C4 9.3540 4.7450 0.0100 C.3 1 UNK 0.0593 8 C5 8.2980 4.8080 -1.1140 C.3 1 UNK 0.1203 9 C6 7.9180 6.2750 -1.3940 C.3 1 UNK 0.0322 10 O2 6.1890 2.0260 -0.1620 O.3 1 UNK -0.3600 11 H 6.3890 0.9500 -0.0530 H 1 UNK 0.2129 @BOND 1 1 6 1 2 1 2 1 3 3 8 1 4 3 4 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 10 11 1 @MOLECULE FDBF01354_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.0936 2 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0253 3 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.0046 4 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK 0.0296 5 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.1148 6 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK 0.0320 7 O 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3629 8 H 17.9780 -3.4250 -0.8240 H 1 UNK 0.0628 @BOND 1 1 8 1 2 1 2 1 3 1 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF01354_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.1417 2 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0279 3 C2 15.8800 -6.0310 0.0650 C.3 1 UNK -0.0175 4 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK 0.0254 5 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.1150 6 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK 0.0320 7 O 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3563 8 H 15.7500 -7.0690 -0.2750 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF01354_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.1420 2 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0318 3 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.0007 4 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK 0.0050 5 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.1113 6 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK 0.0317 7 O 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3566 8 H 13.7710 -5.7090 0.3230 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF01354_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.0050 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1113 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0317 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3566 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.1420 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0318 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.0007 8 H -3.8400 -6.3850 0.1870 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 8 1 3 1 7 1 4 2 3 1 5 2 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01354_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.0254 2 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1150 3 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0320 4 O -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3563 5 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.1417 6 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0279 7 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK -0.0175 8 H -3.5820 -3.8930 0.2530 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF01354_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0033 2 C1 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0051 3 C2 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0322 4 C3 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1420 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3566 6 C4 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1110 7 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0293 8 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0337 @BOND 1 1 8 1 2 1 6 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01354_H_7 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0320 2 C1 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0007 3 C2 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0074 4 C3 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1378 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3566 6 C4 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1153 7 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0293 8 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0340 @BOND 1 1 6 1 2 2 7 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01354_H_8 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3430 -3.4800 0.7720 O.3 1 UNK -0.3629 2 C 8.3850 -2.9080 -0.0300 C.3 1 UNK 0.0936 3 C1 9.7130 -2.8830 0.7590 C.3 1 UNK 0.0253 4 C2 10.1000 -4.3420 1.0820 C.3 1 UNK 0.0046 5 C3 8.9290 -4.9690 1.8710 C.3 1 UNK 0.0296 6 C4 7.6240 -4.8540 1.0560 C.3 1 UNK 0.1148 7 C5 6.4540 -5.4410 1.8670 C.3 1 UNK 0.0320 8 H 8.1050 -1.8890 -0.3340 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 6 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01354_H_9 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.1160 4.0980 -0.7180 O.3 1 UNK -0.3566 2 C 7.3980 2.7070 -0.5110 C.3 1 UNK 0.1420 3 C1 8.4250 2.5300 0.6270 C.3 1 UNK 0.0318 4 C2 9.7190 3.2600 0.2320 C.3 1 UNK 0.0007 5 C3 9.3540 4.7450 0.0100 C.3 1 UNK 0.0050 6 C4 8.2980 4.8080 -1.1140 C.3 1 UNK 0.1113 7 C5 7.9180 6.2750 -1.3940 C.3 1 UNK 0.0317 8 H 10.2250 5.3610 -0.2600 H 1 UNK 0.0339 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 8 1 8 6 7 1 @MOLECULE FDBF01355_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3522 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1741 3 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2954 4 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0985 5 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1310 6 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0324 7 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0196 8 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0687 9 H -1.5220 -2.1010 0.3950 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 5 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01355_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3524 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1740 3 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2155 4 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1178 5 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1287 6 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0078 7 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0170 8 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0886 9 H 1.7280 0.7680 0.3630 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 5 1 3 3 4 1 4 3 8 1 5 4 5 1 6 5 6 1 7 6 9 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01356_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F -8.7930 2.3390 0.1510 F 1 UNK -0.2042 2 C -7.9300 1.3220 0.0180 C.ar 1 UNK 0.1403 3 C1 -7.0950 0.9720 1.0790 C.ar 1 UNK 0.0327 4 C2 -6.1980 -0.0870 0.9400 C.ar 1 UNK 0.0389 5 C3 -6.1360 -0.7960 -0.2600 C.ar 1 UNK 0.1338 6 C4 -6.9720 -0.4460 -1.3210 C.ar 1 UNK 0.0389 7 C5 -7.8690 0.6130 -1.1820 C.ar 1 UNK 0.0327 8 O -5.2550 -1.8370 -0.3960 O.3 1 UNK -0.5055 9 H -4.3220 -1.7760 0.1840 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar 9 8 9 1 @MOLECULE FDBF01357_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 8.2210 1.8050 -0.2840 Cl 1 UNK -0.0809 2 C 6.8230 0.7960 -0.1730 C.ar 1 UNK 0.0740 3 C1 5.6210 1.3670 0.2450 C.ar 1 UNK 0.0074 4 C2 4.4730 0.5810 0.3440 C.ar 1 UNK -0.0100 5 C3 4.5270 -0.7760 0.0250 C.ar 1 UNK 0.1323 6 C4 5.7290 -1.3470 -0.3930 C.ar 1 UNK 0.0552 7 C5 6.8770 -0.5610 -0.4910 C.ar 1 UNK 0.1026 8 N 8.0800 -1.1680 -0.9180 N.pl3 1 UNK -0.1271 9 O 3.4160 -1.5600 0.1160 O.3 1 UNK -0.4720 10 C6 3.5650 -2.9360 -0.2300 C.3 1 UNK 0.2524 11 H 3.5320 1.0460 0.6750 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 11 1 7 5 6 ar 8 5 9 1 9 6 7 ar 10 7 8 1 11 9 10 1 @MOLECULE FDBF01358_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2440 2.1770 1.5440 O.2 1 UNK -0.2778 2 C 3.2030 1.2090 0.7910 C.2 1 UNK 0.2194 3 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.2104 4 N1 -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2179 5 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0905 6 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0405 7 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0979 8 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0405 9 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0905 10 H 4.1430 0.7440 0.4600 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 7 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01358_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2974 2 C -1.0140 0.5240 1.2160 C.3 1 UNK 0.0703 3 C1 0.4710 0.6140 0.8540 C.3 1 UNK 0.0388 4 C2 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0985 5 C3 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0388 6 C4 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0703 7 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2633 8 C5 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3201 9 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.1994 10 H -2.8870 0.1020 0.3160 H 1 UNK 0.1232 @BOND 1 1 6 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 7 8 2 10 8 9 am @MOLECULE FDBF01358_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2652 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2995 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2987 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2179 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0904 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0384 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0749 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0384 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0904 10 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1498 @BOND 1 1 2 2 2 2 3 am 3 3 10 1 4 3 7 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01358_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2633 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.3197 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2050 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2180 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0901 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0349 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0634 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0349 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0901 10 H 1.8510 -1.6530 0.7260 H 1 UNK 0.0532 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF01358_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7000 -2.9400 -0.0310 O.2 1 UNK -0.2652 2 C -3.8870 -1.7230 0.0360 C.2 1 UNK 0.2995 3 N -2.8760 -0.7180 -0.0360 N.am 1 UNK -0.2987 4 N1 1.2910 -0.1110 -0.4780 N.3 1 UNK -0.2179 5 C1 0.5660 -0.6480 -1.6390 C.3 1 UNK 0.0904 6 C2 -0.9400 -0.4200 -1.5020 C.3 1 UNK 0.0384 7 C3 -1.4770 -1.0200 -0.2020 C.3 1 UNK 0.0749 8 C4 -0.6600 -0.5160 0.9880 C.3 1 UNK 0.0384 9 C5 0.8370 -0.7420 0.7690 C.3 1 UNK 0.0904 10 H -3.1800 0.3370 0.0380 H 1 UNK 0.1498 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 3 10 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01358_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0030 2.1840 -1.0480 O.2 1 UNK -0.2633 2 C -3.1280 0.9870 -0.7760 C.2 1 UNK 0.3197 3 N -2.1110 0.1420 -0.2410 N.am 1 UNK -0.2050 4 N1 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2180 5 C1 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0901 6 C2 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0349 7 C3 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0634 8 C4 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0349 9 C5 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0901 10 H -0.9660 1.3980 0.7940 H 1 UNK 0.0532 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF01359_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2440 2.1770 1.5440 O.2 1 UNK -0.2778 2 C 3.2030 1.2090 0.7910 C.2 1 UNK 0.2194 3 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.2104 4 N1 -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2714 5 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0739 6 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0390 7 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0978 8 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0390 9 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0739 10 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0896 11 H 4.1430 0.7440 0.4600 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 7 1 5 4 5 1 6 4 10 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF01359_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK 0.0459 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2765 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0736 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0390 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0985 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0390 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0736 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2633 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3201 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.1994 11 H -3.8670 0.2500 -0.4880 H 1 UNK 0.0495 @BOND 1 1 11 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 8 9 2 11 9 10 am @MOLECULE FDBF01359_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK 0.0896 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2714 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0735 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0334 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0634 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0334 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0735 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2633 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3197 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2050 11 H 1.1230 -1.4710 1.0110 H 1 UNK 0.0532 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 10 1 8 5 11 1 9 6 7 1 10 8 9 2 11 9 10 am @MOLECULE FDBF01359_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2652 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2995 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2987 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2714 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0738 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0369 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0748 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0369 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0738 10 C6 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0896 11 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1498 @BOND 1 1 2 2 2 2 3 am 3 3 11 1 4 3 7 1 5 4 9 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF01359_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7330 -0.2920 -0.6480 C.3 1 UNK 0.0459 2 O -3.7000 -2.9400 -0.0310 O.2 1 UNK -0.2633 3 C1 -3.8870 -1.7230 0.0360 C.2 1 UNK 0.3201 4 N -2.8760 -0.7180 -0.0360 N.am 1 UNK -0.1994 5 N1 1.2910 -0.1110 -0.4780 N.3 1 UNK -0.2765 6 C2 0.5660 -0.6480 -1.6390 C.3 1 UNK 0.0736 7 C3 -0.9400 -0.4200 -1.5020 C.3 1 UNK 0.0390 8 C4 -1.4770 -1.0200 -0.2020 C.3 1 UNK 0.0985 9 C5 -0.6600 -0.5160 0.9880 C.3 1 UNK 0.0390 10 C6 0.8370 -0.7420 0.7690 C.3 1 UNK 0.0736 11 H 3.2890 0.1900 0.1690 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 11 1 3 2 3 2 4 3 4 am 5 4 8 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01359_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7330 -0.2920 -0.6480 C.3 1 UNK 0.0896 2 O -3.7000 -2.9400 -0.0310 O.2 1 UNK -0.2652 3 C1 -3.8870 -1.7230 0.0360 C.2 1 UNK 0.2995 4 N -2.8760 -0.7180 -0.0360 N.am 1 UNK -0.2987 5 N1 1.2910 -0.1110 -0.4780 N.3 1 UNK -0.2714 6 C2 0.5660 -0.6480 -1.6390 C.3 1 UNK 0.0738 7 C3 -0.9400 -0.4200 -1.5020 C.3 1 UNK 0.0369 8 C4 -1.4770 -1.0200 -0.2020 C.3 1 UNK 0.0748 9 C5 -0.6600 -0.5160 0.9880 C.3 1 UNK 0.0369 10 C6 0.8370 -0.7420 0.7690 C.3 1 UNK 0.0738 11 H -3.1800 0.3370 0.0380 H 1 UNK 0.1498 @BOND 1 1 5 1 2 2 3 2 3 3 4 am 4 4 8 1 5 4 11 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01359_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5240 0.6620 -0.3160 C.3 1 UNK 0.0896 2 O -3.0030 2.1840 -1.0480 O.2 1 UNK -0.2633 3 C1 -3.1280 0.9870 -0.7760 C.2 1 UNK 0.3197 4 N -2.1110 0.1420 -0.2410 N.am 1 UNK -0.2050 5 N1 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2714 6 C2 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0735 7 C3 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0334 8 C4 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0634 9 C5 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0334 10 C6 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0735 11 H -0.9660 1.3980 0.7940 H 1 UNK 0.0532 @BOND 1 1 5 1 2 2 3 2 3 3 4 am 4 4 8 1 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF01359_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0740 0.0280 0.9300 C.3 1 UNK 0.0459 2 O 1.8440 2.6080 -1.2860 O.2 1 UNK -0.2633 3 C1 1.5970 1.7000 -0.4970 C.2 1 UNK 0.3201 4 N 0.4210 1.5770 0.2280 N.am 1 UNK -0.1994 5 N1 -3.2140 1.1700 0.6210 N.3 1 UNK -0.2765 6 C2 -2.4890 0.9430 -0.6360 C.3 1 UNK 0.0736 7 C3 -1.6240 2.1540 -1.0020 C.3 1 UNK 0.0390 8 C4 -0.6580 2.5330 0.1220 C.3 1 UNK 0.0985 9 C5 -1.4160 2.6580 1.4460 C.3 1 UNK 0.0390 10 C6 -2.2870 1.4310 1.7310 C.3 1 UNK 0.0736 11 H -4.7840 -0.1480 0.1090 H 1 UNK 0.0495 @BOND 1 1 11 1 2 1 5 1 3 2 3 2 4 3 4 am 5 4 8 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01360_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3525 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1740 3 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2695 4 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1017 5 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1273 6 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0077 7 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0156 8 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0720 9 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0897 10 H 1.7280 0.7680 0.3630 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 5 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 10 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF01360_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3522 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1741 3 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2746 4 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1017 5 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1313 6 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0324 7 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0199 8 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0720 9 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0460 10 H -2.5840 -2.4880 -0.1890 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 5 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF01361_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3503 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1741 3 O1 3.2440 2.1770 1.5440 O.2 1 UNK -0.2778 4 C1 3.2030 1.2090 0.7910 C.2 1 UNK 0.2195 5 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.2079 6 N1 -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2154 7 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1199 8 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1525 9 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.1249 10 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0430 11 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0906 12 H 4.1430 0.7440 0.4600 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 8 1 3 3 4 2 4 4 5 am 5 4 12 1 6 5 9 1 7 6 7 1 8 6 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01361_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3504 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1741 3 O1 3.2440 2.1770 1.5440 O.2 1 UNK -0.2633 4 C1 3.2030 1.2090 0.7910 C.2 1 UNK 0.3201 5 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.1969 6 N1 -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2953 7 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1003 8 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1508 9 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.1255 10 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0413 11 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0705 12 H -1.5220 -2.1010 0.3950 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 8 1 3 3 4 2 4 4 5 am 5 5 9 1 6 6 7 1 7 6 12 1 8 6 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01362_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 F -8.7930 2.3390 0.1510 F 1 UNK -0.2042 2 C -7.9300 1.3220 0.0180 C.ar 1 UNK 0.1403 3 C1 -7.0950 0.9720 1.0790 C.ar 1 UNK 0.0327 4 C2 -6.1980 -0.0870 0.9400 C.ar 1 UNK 0.0392 5 C3 -6.1360 -0.7960 -0.2600 C.ar 1 UNK 0.1382 6 C4 -6.9720 -0.4460 -1.3210 C.ar 1 UNK 0.0392 7 C5 -7.8690 0.6130 -1.1820 C.ar 1 UNK 0.0327 8 O -5.2550 -1.8370 -0.3960 O.3 1 UNK -0.4799 9 C6 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.1805 10 H -3.2590 -2.2970 -0.1880 H 1 UNK 0.0811 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar 9 8 9 1 10 9 10 1 @MOLECULE FDBF01363_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3504 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1741 3 O1 3.2440 2.1770 1.5440 O.2 1 UNK -0.2778 4 C1 3.2030 1.2090 0.7910 C.2 1 UNK 0.2195 5 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.2079 6 N1 -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2694 7 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1038 8 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1510 9 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.1248 10 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0415 11 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0741 12 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0897 13 H 4.1430 0.7440 0.4600 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 8 1 3 3 4 2 4 4 5 am 5 4 13 1 6 5 9 1 7 6 7 1 8 6 12 1 9 6 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF01363_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3504 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1741 3 O1 3.2440 2.1770 1.5440 O.2 1 UNK -0.2633 4 C1 3.2030 1.2090 0.7910 C.2 1 UNK 0.3201 5 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.1969 6 N1 -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2745 7 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1035 8 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1511 9 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.1255 10 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0415 11 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0737 12 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0460 13 H -2.5840 -2.4880 -0.1890 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 8 1 3 3 4 2 4 4 5 am 5 5 9 1 6 6 7 1 7 6 12 1 8 6 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 12 13 1 @MOLECULE FDBF01364_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9540 -2.5040 -0.3970 C.3 1 UNK -0.0090 2 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3522 3 C1 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1741 4 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2710 5 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1020 6 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1313 7 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.0324 8 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0199 9 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0722 10 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0676 11 H -3.7460 -1.9660 0.1450 H 1 UNK 0.0327 @BOND 1 1 11 1 2 1 10 1 3 2 3 1 4 2 6 1 5 4 5 1 6 4 10 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF01364_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0188 2 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3525 3 C1 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1740 4 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2707 5 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1016 6 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1273 7 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.0077 8 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0155 9 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0719 10 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0722 11 H 1.7280 0.7680 0.3630 H 1 UNK 0.0340 @BOND 1 1 10 1 2 2 3 1 3 2 6 1 4 4 5 1 5 4 10 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 11 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF01365_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0211 2 C1 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.2009 3 O -5.2550 -1.8370 -0.3960 O.3 1 UNK -0.4758 4 F -8.7930 2.3390 0.1510 F 1 UNK -0.2042 5 C2 -7.9300 1.3220 0.0180 C.ar 1 UNK 0.1403 6 C3 -7.0950 0.9720 1.0790 C.ar 1 UNK 0.0327 7 C4 -6.1980 -0.0870 0.9400 C.ar 1 UNK 0.0392 8 C5 -6.1360 -0.7960 -0.2600 C.ar 1 UNK 0.1387 9 C6 -6.9720 -0.4460 -1.3210 C.ar 1 UNK 0.0392 10 C7 -7.8690 0.6130 -1.1820 C.ar 1 UNK 0.0327 11 H -1.9960 -2.4620 0.1420 H 1 UNK 0.0350 @BOND 1 1 11 1 2 1 2 1 3 2 3 1 4 3 8 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01368_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2440 2.1770 1.5440 O.2 1 UNK -0.2778 2 C 3.2030 1.2090 0.7910 C.2 1 UNK 0.2194 3 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.2104 4 N1 -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2726 5 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0739 6 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0390 7 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0978 8 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0390 9 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0739 10 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0721 11 C7 -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0173 12 C8 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.0015 13 H 4.1430 0.7440 0.4600 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 13 1 4 3 7 1 5 4 5 1 6 4 10 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF01368_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2440 2.1770 1.5440 O.2 1 UNK -0.2633 2 C 3.2030 1.2090 0.7910 C.2 1 UNK 0.3201 3 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.1997 4 N1 -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2729 5 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0695 6 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0138 7 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0945 8 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0387 9 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0738 10 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0721 11 C7 -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0173 12 C8 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.0015 13 H 0.1570 1.3300 -1.4910 H 1 UNK 0.0346 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 4 5 1 5 4 10 1 6 4 9 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF01368_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0740 0.0280 0.9300 C.3 1 UNK 0.0718 2 C1 -5.0590 -0.2170 -0.2090 C.3 1 UNK 0.0128 3 C2 -5.9830 -1.3880 0.0940 C.3 1 UNK -0.0250 4 O 1.8440 2.6080 -1.2860 O.2 1 UNK -0.2633 5 C3 1.5970 1.7000 -0.4970 C.2 1 UNK 0.3201 6 N 0.4210 1.5770 0.2280 N.am 1 UNK -0.1994 7 N1 -3.2140 1.1700 0.6210 N.3 1 UNK -0.2726 8 C4 -2.4890 0.9430 -0.6360 C.3 1 UNK 0.0739 9 C5 -1.6240 2.1540 -1.0020 C.3 1 UNK 0.0390 10 C6 -0.6580 2.5330 0.1220 C.3 1 UNK 0.0985 11 C7 -1.4160 2.6580 1.4460 C.3 1 UNK 0.0390 12 C8 -2.2870 1.4310 1.7310 C.3 1 UNK 0.0739 13 H -6.6800 -1.5180 -0.7480 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 13 1 5 4 5 2 6 5 6 am 7 6 10 1 8 7 8 1 9 7 12 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF01370_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3504 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1741 3 O1 3.2440 2.1770 1.5440 O.2 1 UNK -0.2778 4 C1 3.2030 1.2090 0.7910 C.2 1 UNK 0.2195 5 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.2079 6 N1 -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2705 7 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1038 8 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1510 9 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.1248 10 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0415 11 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0740 12 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0722 13 C8 -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0188 14 H 4.1430 0.7440 0.4600 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 8 1 3 3 4 2 4 4 5 am 5 4 14 1 6 5 9 1 7 6 7 1 8 6 12 1 9 6 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF01370_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3504 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1741 3 O1 3.2440 2.1770 1.5440 O.2 1 UNK -0.2633 4 C1 3.2030 1.2090 0.7910 C.2 1 UNK 0.3201 5 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.1969 6 N1 -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2708 7 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1038 8 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1511 9 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.1255 10 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0415 11 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0740 12 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0676 13 C8 -2.9540 -2.5040 -0.3970 C.3 1 UNK -0.0090 14 H -3.7460 -1.9660 0.1450 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 8 1 3 3 4 2 4 4 5 am 5 5 9 1 6 6 7 1 7 6 12 1 8 6 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 12 13 1 14 13 14 1 @MOLECULE FDBF01371_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3525 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1740 3 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2707 4 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1016 5 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1273 6 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0077 7 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0155 8 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0719 9 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0722 10 C7 -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0173 11 C8 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.0015 12 H 1.7280 0.7680 0.3630 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 5 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 12 1 9 6 7 1 10 7 8 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01371_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2800 1.4410 -1.7690 O.3 1 UNK -0.3522 2 C 0.2300 2.8590 -1.8310 C.3 1 UNK 0.1741 3 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2707 4 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.1020 5 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.1313 6 C3 0.7290 1.1590 0.6080 C.3 1 UNK 0.0324 7 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0199 8 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0722 9 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0718 10 C7 -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0128 11 C8 -4.0500 -1.7590 0.3530 C.3 1 UNK -0.0250 12 H -4.9830 -1.8190 -0.2270 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF01372_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F -8.7930 2.3390 0.1510 F 1 UNK -0.2042 2 C -7.9300 1.3220 0.0180 C.ar 1 UNK 0.1403 3 C1 -7.0950 0.9720 1.0790 C.ar 1 UNK 0.0327 4 C2 -6.1980 -0.0870 0.9400 C.ar 1 UNK 0.0392 5 C3 -6.1360 -0.7960 -0.2600 C.ar 1 UNK 0.1387 6 C4 -6.9720 -0.4460 -1.3210 C.ar 1 UNK 0.0392 7 C5 -7.8690 0.6130 -1.1820 C.ar 1 UNK 0.0327 8 O -5.2550 -1.8370 -0.3960 O.3 1 UNK -0.4755 9 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK -0.0226 10 C7 -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0428 11 C8 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.2051 12 H -1.3110 -1.4010 0.4870 H 1 UNK 0.0314 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar 9 8 11 1 10 9 10 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF01373_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3630 0.4140 -0.2690 C.3 1 UNK 0.0744 2 C1 -0.5520 0.0010 0.9630 C.3 1 UNK 0.0459 3 O 1.5830 -0.2760 2.0400 O.3 1 UNK -0.2277 4 C2 0.9870 -0.0410 0.7470 C.3 1 UNK 0.1321 5 N -2.7910 0.4140 0.0480 N.3 1 UNK -0.2726 6 C3 -3.2300 -0.9320 0.4420 C.3 1 UNK 0.0721 7 C4 -4.7110 -0.9400 0.8240 C.3 1 UNK 0.0174 8 C5 -5.5780 -0.3940 -0.3050 C.3 1 UNK 0.0029 9 C6 -5.0630 0.9670 -0.7610 C.3 1 UNK 0.0174 10 C7 -3.5710 0.9140 -1.0930 C.3 1 UNK 0.0721 11 H 1.2780 -0.8990 0.1230 H 1 UNK 0.0662 @BOND 1 1 5 1 2 1 2 1 3 2 4 1 4 3 4 1 5 4 11 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01373_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1070 -1.7290 0.5220 C.3 1 UNK -0.0250 2 C1 -1.5760 -1.7230 0.4890 C.3 1 UNK 0.0128 3 C2 -0.9950 -0.3370 0.7770 C.3 1 UNK 0.0718 4 O 2.9360 1.3070 -1.2920 O.3 1 UNK -0.2231 5 C3 3.1740 0.3610 -0.2390 C.3 1 UNK 0.1548 6 C4 2.4550 -0.9540 -0.6160 C.3 1 UNK 0.0502 7 C5 0.9270 -0.8340 -0.5850 C.3 1 UNK 0.0747 8 N 0.4670 -0.3830 0.7320 N.3 1 UNK -0.2725 9 C6 1.0330 0.9280 1.0690 C.3 1 UNK 0.0747 10 C7 2.5670 0.8940 1.0790 C.3 1 UNK 0.0502 11 H -3.5620 -1.0940 -0.2530 H 1 UNK 0.0313 @BOND 1 1 11 1 2 1 2 1 3 2 3 1 4 3 8 1 5 4 5 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01373_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2550 -1.8370 -0.3960 O.3 1 UNK -0.3819 2 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2726 3 C -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0721 4 C1 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0174 5 C2 0.7290 1.1590 0.6080 C.3 1 UNK 0.0029 6 C3 0.1800 0.5060 1.8780 C.3 1 UNK 0.0174 7 C4 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0721 8 C5 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0747 9 C6 -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0490 10 C7 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.1386 11 H -5.9620 -1.0010 -0.2870 H 1 UNK 0.2104 @BOND 1 1 11 1 2 1 10 1 3 2 3 1 4 2 8 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01373_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2550 -1.8370 -0.3960 O.3 1 UNK -0.2204 2 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2729 3 C -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0678 4 C1 -0.2600 0.9530 -0.5460 C.3 1 UNK -0.0063 5 C2 0.7290 1.1590 0.6080 C.3 1 UNK -0.0014 6 C3 0.1800 0.5060 1.8780 C.3 1 UNK 0.0171 7 C4 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0721 8 C5 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0748 9 C6 -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0529 10 C7 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.1835 11 H 0.1570 1.3300 -1.4910 H 1 UNK 0.0329 @BOND 1 1 10 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 11 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01373_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4280 -0.5940 -0.8780 C.3 1 UNK 0.0721 2 O 3.8280 -1.9090 0.7300 O.3 1 UNK -0.2298 3 C1 3.7970 -0.6000 0.1430 C.3 1 UNK 0.1112 4 C2 3.3230 -0.7060 -1.3250 C.3 1 UNK 0.0438 5 C3 1.8500 -1.1110 -1.4590 C.3 1 UNK 0.0743 6 N 0.9730 -0.2170 -0.6960 N.3 1 UNK -0.2725 7 C4 1.3260 -0.2190 0.7280 C.3 1 UNK 0.0743 8 C5 2.7720 0.2460 0.9310 C.3 1 UNK 0.0438 9 C6 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0015 10 C7 -1.3410 0.4150 -0.1620 C.3 1 UNK 0.0173 11 H 4.8330 -0.2340 0.1880 H 1 UNK 0.0641 @BOND 1 1 6 1 2 1 10 1 3 2 3 1 4 3 4 1 5 3 11 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF01373_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8490 -2.4540 -1.4970 C.3 1 UNK 0.1835 2 C1 -2.0740 -3.6780 -1.0290 C.3 1 UNK 0.0529 3 C2 -1.3100 -3.3980 0.2600 C.3 1 UNK 0.0748 4 N -0.3690 -2.2950 0.0630 N.3 1 UNK -0.2726 5 C3 0.2860 -1.9460 1.3310 C.3 1 UNK 0.0718 6 C4 1.2310 -0.7540 1.1550 C.3 1 UNK 0.0132 7 C5 2.2770 -1.0280 0.0630 C.3 1 UNK -0.0197 8 C6 1.5760 -1.4760 -1.2300 C.3 1 UNK 0.0132 9 C7 0.6200 -2.6420 -0.9680 C.3 1 UNK 0.0718 10 O -3.7870 -2.0920 -0.4930 O.3 1 UNK -0.2204 11 H 2.9580 -0.1780 -0.0960 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 1 @MOLECULE FDBF01374_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 8.2210 1.8050 -0.2840 Cl 1 UNK -0.0808 2 C 6.8230 0.7960 -0.1730 C.ar 1 UNK 0.0743 3 C1 5.6210 1.3670 0.2450 C.ar 1 UNK 0.0121 4 C2 4.4730 0.5810 0.3440 C.ar 1 UNK -0.0074 5 C3 4.5270 -0.7760 0.0250 C.ar 1 UNK -0.0437 6 C4 5.7290 -1.3470 -0.3930 C.ar 1 UNK 0.0106 7 C5 6.8770 -0.5610 -0.4910 C.ar 1 UNK 0.0990 8 N 8.0800 -1.1680 -0.9180 N.pl3 1 UNK -0.1272 9 H 3.6310 -1.4090 0.0990 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 ar 9 7 8 1 @MOLECULE FDBF01374_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 8.2210 1.8050 -0.2840 Cl 1 UNK -0.0809 2 C 6.8230 0.7960 -0.1730 C.ar 1 UNK 0.0738 3 C1 5.6210 1.3670 0.2450 C.ar 1 UNK 0.0044 4 C2 4.4730 0.5810 0.3440 C.ar 1 UNK -0.0441 5 C3 4.5270 -0.7760 0.0250 C.ar 1 UNK -0.0069 6 C4 5.7290 -1.3470 -0.3930 C.ar 1 UNK 0.0183 7 C5 6.8770 -0.5610 -0.4910 C.ar 1 UNK 0.0996 8 N 8.0800 -1.1680 -0.9180 N.pl3 1 UNK -0.1272 9 H 3.5320 1.0460 0.6750 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF01374_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3150 2.9090 1.2240 C.ar 1 UNK 0.0014 2 C1 -0.8910 3.5300 0.8890 C.ar 1 UNK 0.0167 3 C2 -1.7540 2.9390 -0.0380 C.ar 1 UNK 0.0716 4 C3 -1.3850 1.7430 -0.6630 C.ar 1 UNK 0.0722 5 C4 -0.1830 1.1190 -0.3190 C.ar 1 UNK 0.0127 6 C5 0.6660 1.6940 0.6310 C.ar 1 UNK 0.0010 7 Cl -2.4100 1.0140 -1.8820 Cl 1 UNK -0.0809 8 N -2.9330 3.5390 -0.3200 N.pl3 1 UNK -0.2645 9 H -3.9030 3.0660 -0.1090 H 1 UNK 0.1700 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 7 1 7 4 5 ar 8 5 6 ar 9 8 9 1 @MOLECULE FDBF01375_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7630 1.4110 0.0150 C.ar 1 UNK -0.0450 2 C1 -2.2630 1.2530 -1.2680 C.ar 1 UNK -0.0078 3 C2 -3.5630 0.7770 -1.4420 C.ar 1 UNK 0.0070 4 C3 -4.3450 0.4640 -0.3300 C.ar 1 UNK 0.0437 5 C4 -3.8280 0.6280 0.9550 C.ar 1 UNK 0.0070 6 C5 -2.5290 1.1040 1.1290 C.ar 1 UNK -0.0078 7 S -6.0160 -0.1470 -0.5530 S.3 1 UNK 0.0002 8 O -6.7400 0.0920 0.7420 O.3 1 UNK -0.1564 9 C6 -5.6160 -1.9130 -0.6200 C.3 1 UNK 0.0961 10 H -0.7380 1.7860 0.1520 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 7 9 1 10 7 8 1 @MOLECULE FDBF01375_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0460 -0.5340 -0.5910 C.ar 1 UNK 0.0434 2 C1 4.4410 0.7460 -0.2210 C.ar 1 UNK 0.0076 3 C2 4.7740 1.6770 -1.2050 C.ar 1 UNK 0.0005 4 C3 4.7110 1.3200 -2.5520 C.ar 1 UNK 0.0000 5 C4 4.3140 0.0330 -2.9150 C.ar 1 UNK 0.0005 6 C5 3.9800 -0.8980 -1.9310 C.ar 1 UNK 0.0076 7 C6 1.8430 -1.3350 0.7720 C.3 1 UNK 0.0568 8 S 3.6150 -1.7370 0.6820 S.3 1 UNK -0.0051 9 O 4.2390 -1.2510 1.9530 O.3 1 UNK -0.1567 10 H 1.3320 -1.9840 1.4980 H 1 UNK 0.0453 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF01376_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3880 0.4850 0.6930 C.3 1 UNK 0.1364 2 O 6.4240 0.4620 -0.4770 O.co2 1 UNK -0.2453 3 C1 5.0770 0.5220 -0.6490 C.2 1 UNK 0.3689 4 O1 4.5390 0.5890 -1.7440 O.co2 1 UNK -0.2453 5 F 1.8180 -4.2630 0.1820 F 1 UNK -0.2088 6 C2 1.4790 -2.9660 0.2000 C.2 1 UNK 0.1184 7 C3 2.4700 -1.9940 0.3590 C.2 1 UNK 0.0075 8 C4 2.0900 -0.6600 0.3740 C.3 1 UNK 0.0643 9 C5 2.9130 0.5540 0.5240 C.2 1 UNK -0.0292 10 C6 2.0880 1.6220 0.4750 C.2 1 UNK -0.0295 11 C7 0.7110 1.1610 0.2940 C.2 1 UNK -0.0165 12 C8 0.7390 -0.3020 0.2320 C.2 1 UNK -0.0193 13 C9 -0.2510 -1.2580 0.0730 C.2 1 UNK -0.0227 14 C10 0.1300 -2.6020 0.0580 C.3 1 UNK 0.0818 15 C11 -0.3910 1.9130 0.1980 C.2 1 UNK -0.0534 16 C12 2.4390 3.0670 0.5800 C.3 1 UNK 0.0304 17 H -1.4160 1.5380 0.0610 H 1 UNK 0.0624 @BOND 1 1 3 1 2 1 9 1 3 2 3 ar 4 3 4 ar 5 5 6 1 6 6 14 1 7 6 7 2 8 7 8 1 9 8 12 1 10 8 9 1 11 9 10 2 12 10 11 1 13 10 16 1 14 11 15 2 15 11 12 1 16 12 13 2 17 13 14 1 18 15 17 1 @MOLECULE FDBF01377_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.6720 -2.9410 -0.1330 Cl 1 UNK -0.0828 2 C -2.6780 -1.5300 -0.0630 C.ar 1 UNK 0.0513 3 C1 -1.2920 -1.6960 -0.1440 C.ar 1 UNK 0.0283 4 C2 -0.4180 -0.5980 -0.0880 C.ar 1 UNK 0.0864 5 N 0.9460 -0.8230 -0.2050 N.pl3 1 UNK -0.2153 6 C3 1.9260 0.2370 -0.0530 C.3 1 UNK 0.2268 7 N1 1.4510 1.5180 -0.6240 N.3 1 UNK -0.0537 8 S 0.0090 2.1200 0.0670 S.O2 1 UNK 0.0797 9 O 0.2300 2.4320 1.4650 O.2 1 UNK -0.1515 10 O1 -0.5670 3.0860 -0.8470 O.2 1 UNK -0.1515 11 C4 -1.0010 0.6730 0.0350 C.ar 1 UNK 0.1378 12 C5 -2.3850 0.8540 0.1120 C.ar 1 UNK 0.0138 13 C6 -3.2230 -0.2560 0.0660 C.ar 1 UNK -0.0330 14 H -4.3080 -0.0870 0.1310 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 ar 3 2 13 ar 4 3 4 ar 5 4 5 1 6 4 11 ar 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 2 11 8 11 1 12 8 9 2 13 11 12 ar 14 12 13 ar 15 13 14 1 @MOLECULE FDBF01377_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.6720 -2.9410 -0.1330 Cl 1 UNK -0.0822 2 C -2.6780 -1.5300 -0.0630 C.ar 1 UNK 0.0590 3 C1 -1.2920 -1.6960 -0.1440 C.ar 1 UNK 0.0289 4 C2 -0.4180 -0.5980 -0.0880 C.ar 1 UNK 0.0860 5 N 0.9460 -0.8230 -0.2050 N.pl3 1 UNK -0.2227 6 C3 1.9260 0.2370 -0.0530 C.3 1 UNK 0.1676 7 N1 1.4510 1.5180 -0.6240 N.3 1 UNK -0.0615 8 S 0.0090 2.1200 0.0670 S.O2 1 UNK 0.0793 9 O 0.2300 2.4320 1.4650 O.2 1 UNK -0.1515 10 O1 -0.5670 3.0860 -0.8470 O.2 1 UNK -0.1515 11 C4 -1.0010 0.6730 0.0350 C.ar 1 UNK 0.1384 12 C5 -2.3850 0.8540 0.1120 C.ar 1 UNK 0.0221 13 C6 -3.2230 -0.2560 0.0660 C.ar 1 UNK 0.0129 14 H 2.8590 -0.0490 -0.5610 H 1 UNK 0.0752 @BOND 1 1 2 1 2 2 3 ar 3 2 13 ar 4 3 4 ar 5 4 5 1 6 4 11 ar 7 5 6 1 8 6 7 1 9 6 14 1 10 7 8 1 11 8 10 2 12 8 11 1 13 8 9 2 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01379_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1370 0.3490 -0.8990 O.3 1 UNK -0.5055 2 C 0.9940 0.9110 -0.3780 C.ar 1 UNK 0.1336 3 C1 2.1920 0.1850 -0.2820 C.ar 1 UNK 0.0337 4 C2 3.3380 0.8110 0.2650 C.ar 1 UNK 0.0029 5 C3 3.2510 2.1430 0.7010 C.ar 1 UNK 0.0002 6 C4 2.0520 2.8490 0.5980 C.ar 1 UNK 0.0031 7 C5 0.9250 2.2340 0.0600 C.ar 1 UNK 0.0366 8 C6 4.5370 0.0850 0.3610 C.ar 1 UNK 0.0001 9 C7 4.6050 -1.2380 -0.0760 C.ar 1 UNK 0.0000 10 C8 3.4790 -1.8530 -0.6150 C.ar 1 UNK 0.0001 11 C9 2.2800 -1.1470 -0.7180 C.ar 1 UNK 0.0030 12 H -1.0160 0.2960 -0.2390 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 12 1 3 2 3 ar 4 2 7 ar 5 3 11 ar 6 3 4 ar 7 4 8 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01379_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7760 -1.4180 1.3390 O.3 1 UNK -0.5055 2 C 2.4470 0.1670 0.5700 C.ar 1 UNK 0.0030 3 C1 2.8700 -0.6270 -0.5220 C.ar 1 UNK 0.0002 4 C2 2.0500 -1.6770 -0.9670 C.ar 1 UNK 0.0031 5 C3 0.8300 -1.9400 -0.3430 C.ar 1 UNK 0.0366 6 C4 0.4140 -1.1590 0.7310 C.ar 1 UNK 0.1337 7 C5 1.2160 -0.1130 1.1860 C.ar 1 UNK 0.0366 8 C6 4.1010 -0.3470 -1.1380 C.ar 1 UNK 0.0000 9 C7 4.9030 0.7000 -0.6840 C.ar 1 UNK 0.0000 10 C8 4.4870 1.4800 0.3910 C.ar 1 UNK 0.0000 11 C9 3.2670 1.2170 1.0150 C.ar 1 UNK 0.0001 12 H -1.6440 -1.8480 0.8180 H 1 UNK 0.2922 @BOND 1 1 6 1 2 1 12 1 3 2 3 ar 4 2 11 ar 5 2 7 ar 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01379_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7850 1.1880 -0.0060 C.ar 1 UNK 0.1336 2 C1 -1.6140 0.1070 0.3360 C.ar 1 UNK 0.0337 3 C2 -2.7870 -0.1300 -0.4190 C.ar 1 UNK 0.0029 4 C3 -3.0970 0.7210 -1.4930 C.ar 1 UNK 0.0002 5 C4 -2.2620 1.7900 -1.8180 C.ar 1 UNK 0.0031 6 C5 -1.1080 2.0230 -1.0760 C.ar 1 UNK 0.0366 7 C6 -3.6160 -1.2110 -0.0780 C.ar 1 UNK 0.0001 8 C7 -3.2930 -2.0460 0.9910 C.ar 1 UNK 0.0000 9 C8 -2.1390 -1.8130 1.7340 C.ar 1 UNK 0.0001 10 C9 -1.3040 -0.7440 1.4090 C.ar 1 UNK 0.0030 11 O 0.3580 1.4560 0.6930 O.3 1 UNK -0.5055 12 H 1.1830 1.9270 0.1380 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 10 ar 6 3 4 ar 7 3 7 ar 8 4 5 ar 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF01379_H_4 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2460 -0.2230 -0.2220 C.ar 1 UNK -0.0060 2 C1 -3.3450 0.6080 -0.0240 C.ar 1 UNK -0.0047 3 C2 -4.4210 0.1290 0.7610 C.ar 1 UNK -0.0004 4 C3 -4.3490 -1.1610 1.3110 C.ar 1 UNK 0.0032 5 C4 -3.2320 -1.9670 1.0910 C.ar 1 UNK 0.0414 6 C5 -2.1740 -1.4960 0.3200 C.ar 1 UNK 0.1880 7 C6 -5.5380 0.9540 0.9720 C.ar 1 UNK -0.0000 8 C7 -5.5930 2.2330 0.4180 C.ar 1 UNK -0.0000 9 C8 -4.5350 2.7040 -0.3540 C.ar 1 UNK -0.0000 10 C9 -3.4180 1.8990 -0.5740 C.ar 1 UNK -0.0005 11 O -1.0930 -2.3040 0.1220 O.3 1 UNK -0.2872 12 H -1.3890 0.1110 -0.8270 H 1 UNK 0.0662 @BOND 1 1 12 1 2 1 2 ar 3 1 6 ar 4 2 10 ar 5 2 3 ar 6 3 7 ar 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 11 1 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF01379_H_5 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2460 -0.2230 -0.2220 C.ar 1 UNK 0.0366 2 C1 -3.3450 0.6080 -0.0240 C.ar 1 UNK 0.0030 3 C2 -4.4210 0.1290 0.7610 C.ar 1 UNK 0.0002 4 C3 -4.3490 -1.1610 1.3110 C.ar 1 UNK 0.0031 5 C4 -3.2320 -1.9670 1.0910 C.ar 1 UNK 0.0366 6 C5 -2.1740 -1.4960 0.3200 C.ar 1 UNK 0.1337 7 C6 -5.5380 0.9540 0.9720 C.ar 1 UNK 0.0000 8 C7 -5.5930 2.2330 0.4180 C.ar 1 UNK 0.0000 9 C8 -4.5350 2.7040 -0.3540 C.ar 1 UNK 0.0000 10 C9 -3.4180 1.8990 -0.5740 C.ar 1 UNK 0.0001 11 O -1.0930 -2.3040 0.1220 O.3 1 UNK -0.5055 12 H -1.2750 -3.2680 -0.3760 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 10 ar 4 2 3 ar 5 3 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF01380_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0750 -0.0050 -2.2440 O.2 1 UNK -0.2686 2 C -1.0900 0.2280 -1.0380 C.2 1 UNK 0.2614 3 N -0.0640 0.8860 -0.3580 N.am 1 UNK -0.2301 4 C1 -2.2460 -0.2230 -0.2220 C.ar 1 UNK 0.0548 5 C2 -3.3450 0.6080 -0.0240 C.ar 1 UNK 0.0044 6 C3 -4.4210 0.1290 0.7610 C.ar 1 UNK 0.0001 7 C4 -4.3490 -1.1610 1.3110 C.ar 1 UNK 0.0000 8 C5 -3.2320 -1.9670 1.0910 C.ar 1 UNK 0.0001 9 C6 -2.1740 -1.4960 0.3200 C.ar 1 UNK 0.0046 10 C7 -5.5380 0.9540 0.9720 C.ar 1 UNK 0.0000 11 C8 -5.5930 2.2330 0.4180 C.ar 1 UNK 0.0000 12 C9 -4.5350 2.7040 -0.3540 C.ar 1 UNK 0.0000 13 C10 -3.4180 1.8990 -0.5740 C.ar 1 UNK 0.0001 14 H 0.8440 1.2480 -0.8610 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 14 1 5 4 5 ar 6 4 9 ar 7 5 13 ar 8 5 6 ar 9 6 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01380_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0750 -0.0050 -2.2440 O.2 1 UNK -0.2667 2 C -1.0900 0.2280 -1.0380 C.2 1 UNK 0.2836 3 N -0.0640 0.8860 -0.3580 N.am 1 UNK -0.0837 4 C1 -2.2460 -0.2230 -0.2220 C.ar 1 UNK 0.0489 5 C2 -3.3450 0.6080 -0.0240 C.ar 1 UNK 0.0039 6 C3 -4.4210 0.1290 0.7610 C.ar 1 UNK 0.0001 7 C4 -4.3490 -1.1610 1.3110 C.ar 1 UNK -0.0006 8 C5 -3.2320 -1.9670 1.0910 C.ar 1 UNK -0.0082 9 C6 -2.1740 -1.4960 0.3200 C.ar 1 UNK -0.0406 10 C7 -5.5380 0.9540 0.9720 C.ar 1 UNK 0.0000 11 C8 -5.5930 2.2330 0.4180 C.ar 1 UNK 0.0000 12 C9 -4.5350 2.7040 -0.3540 C.ar 1 UNK 0.0000 13 C10 -3.4180 1.8990 -0.5740 C.ar 1 UNK 0.0001 14 H -1.3020 -2.1470 0.1600 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 5 ar 5 4 9 ar 6 5 13 ar 7 5 6 ar 8 6 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 14 1 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01381_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0750 -0.0050 -2.2440 O.2 1 UNK -0.2685 2 C -1.0900 0.2280 -1.0380 C.2 1 UNK 0.2643 3 N -0.0640 0.8860 -0.3580 N.am 1 UNK -0.2300 4 C1 -2.2460 -0.2230 -0.2220 C.ar 1 UNK 0.0887 5 C2 -3.3450 0.6080 -0.0240 C.ar 1 UNK 0.0074 6 C3 -4.4210 0.1290 0.7610 C.ar 1 UNK 0.0003 7 C4 -4.3490 -1.1610 1.3110 C.ar 1 UNK 0.0031 8 C5 -3.2320 -1.9670 1.0910 C.ar 1 UNK 0.0370 9 C6 -2.1740 -1.4960 0.3200 C.ar 1 UNK 0.1429 10 C7 -5.5380 0.9540 0.9720 C.ar 1 UNK 0.0000 11 C8 -5.5930 2.2330 0.4180 C.ar 1 UNK 0.0000 12 C9 -4.5350 2.7040 -0.3540 C.ar 1 UNK 0.0000 13 C10 -3.4180 1.8990 -0.5740 C.ar 1 UNK 0.0002 14 O1 -1.0930 -2.3040 0.1220 O.3 1 UNK -0.4753 15 C11 -1.3290 -3.5530 -0.5230 C.3 1 UNK 0.2055 16 C12 -0.1210 -3.9460 -1.3030 C.3 1 UNK 0.0512 17 H 0.8440 1.2480 -0.8610 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 17 1 5 4 5 ar 6 4 9 ar 7 5 13 ar 8 5 6 ar 9 6 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 14 1 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 1 18 15 16 1 @MOLECULE FDBF01382_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.6860 1.6200 1.4890 Cl 1 UNK -0.0822 2 C 4.2680 0.8350 0.9110 C.ar 1 UNK 0.0592 3 C1 3.8550 1.0250 -0.4100 C.ar 1 UNK 0.0305 4 C2 2.7130 0.4070 -0.9140 C.ar 1 UNK 0.0834 5 N 2.3430 0.6110 -2.1920 N.ar 1 UNK -0.2437 6 C3 1.2280 -0.0080 -2.6420 C.ar 1 UNK 0.1001 7 C4 0.4410 -0.8400 -1.8720 C.ar 1 UNK 0.0365 8 C5 0.8070 -1.0680 -0.5370 C.ar 1 UNK 0.0640 9 C6 1.9740 -0.4260 -0.0490 C.ar 1 UNK 0.0323 10 C7 2.3890 -0.6170 1.2800 C.ar 1 UNK 0.0036 11 C8 3.5350 0.0130 1.7570 C.ar 1 UNK 0.0115 12 N1 0.0240 -1.8990 0.2450 N.pl3 1 UNK -0.2652 13 H -0.8830 -2.4020 -0.1220 H 1 UNK 0.1700 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF01382_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -7.0140 0.1870 1.3560 Cl 1 UNK -0.0822 2 C -5.4000 0.0150 0.7850 C.ar 1 UNK 0.0592 3 C1 -4.8030 1.0480 0.0570 C.ar 1 UNK 0.0305 4 C2 -3.5000 0.9460 -0.4210 C.ar 1 UNK 0.0834 5 N -2.9560 1.9610 -1.1190 N.ar 1 UNK -0.2437 6 C3 -1.6870 1.8210 -1.5660 C.ar 1 UNK 0.1001 7 C4 -0.9090 0.7010 -1.3510 C.ar 1 UNK 0.0365 8 C5 -1.4730 -0.3430 -0.6320 C.ar 1 UNK 0.0640 9 C6 -2.7850 -0.2390 -0.1500 C.ar 1 UNK 0.0323 10 C7 -3.3840 -1.2780 0.5820 C.ar 1 UNK 0.0036 11 C8 -4.6890 -1.1490 1.0480 C.ar 1 UNK 0.0115 12 N1 -0.6860 -1.4970 -0.4060 N.pl3 1 UNK -0.2652 13 H 0.3990 -1.6470 -0.2970 H 1 UNK 0.1700 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF01386_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7560 -1.2890 0.4820 C.3 1 UNK -0.0042 2 C1 4.5570 0.0160 0.6660 C.3 1 UNK -0.0003 3 C2 5.8160 -0.8660 0.8000 C.3 1 UNK -0.0000 4 C3 5.0640 -1.9310 -0.0260 C.3 1 UNK -0.0003 5 C4 2.6590 -1.2170 -0.5310 C.3 1 UNK -0.0264 6 H 1.9150 -0.4530 -0.2610 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 4 1 3 1 2 1 4 2 3 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF01386_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK -0.0264 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK -0.0042 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0003 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0000 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0003 6 H 2.3300 -0.2580 0.2760 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 5 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF01386_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK -0.0042 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK -0.0191 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0039 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0006 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0039 6 H -0.7010 -0.6030 0.1570 H 1 UNK 0.0318 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 2 5 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF01388_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3535 2 C -4.3790 1.6410 0.2990 C.3 1 UNK 0.1173 3 C1 -2.2630 2.5310 -0.2030 C.3 1 UNK 0.1681 4 C2 1.9120 1.6300 -0.3120 C.ar 1 UNK -0.0000 5 C3 1.1270 1.3970 -1.4360 C.ar 1 UNK -0.0002 6 C4 -0.2360 1.6910 -1.4000 C.ar 1 UNK -0.0019 7 C5 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0073 8 C6 -0.0130 2.4480 0.8830 C.ar 1 UNK -0.0019 9 C7 1.3500 2.1540 0.8480 C.ar 1 UNK -0.0002 10 H -4.8950 0.7290 0.6340 H 1 UNK 0.0650 @BOND 1 1 3 1 2 1 2 1 3 2 10 1 4 3 7 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01388_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3463 2 C -4.3790 1.6410 0.2990 C.3 1 UNK 0.1746 3 C1 -2.2630 2.5310 -0.2030 C.3 1 UNK 0.1687 4 C2 1.9120 1.6300 -0.3120 C.ar 1 UNK -0.0451 5 C3 1.1270 1.3970 -1.4360 C.ar 1 UNK -0.0086 6 C4 -0.2360 1.6910 -1.4000 C.ar 1 UNK -0.0025 7 C5 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0072 8 C6 -0.0130 2.4480 0.8830 C.ar 1 UNK -0.0025 9 C7 1.3500 2.1540 0.8480 C.ar 1 UNK -0.0086 10 H 2.9870 1.3970 -0.3400 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 2 1 3 3 7 1 4 4 5 ar 5 4 10 1 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01388_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.0140 -10.4710 -0.0960 C.ar 1 UNK 0.0006 2 C1 14.8480 -11.0620 -1.0470 C.ar 1 UNK -0.0023 3 C2 15.9030 -11.8820 -0.6390 C.ar 1 UNK -0.0003 4 C3 16.1230 -12.1130 0.7210 C.ar 1 UNK -0.0000 5 C4 15.3010 -11.5050 1.6750 C.ar 1 UNK -0.0003 6 C5 14.2470 -10.6850 1.2660 C.ar 1 UNK -0.0023 7 C6 12.8520 -9.5950 -0.5520 C.3 1 UNK 0.1161 8 O 12.8630 -8.2970 0.0590 O.3 1 UNK -0.3533 9 C7 13.9690 -7.5180 -0.4130 C.3 1 UNK 0.1740 10 H 11.9100 -10.1140 -0.3190 H 1 UNK 0.0676 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01388_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.5470 -10.3150 -0.2290 C.ar 1 UNK 0.0006 2 C1 10.8720 -11.0080 -1.2370 C.ar 1 UNK -0.0023 3 C2 9.6820 -11.6800 -0.9460 C.ar 1 UNK -0.0003 4 C3 9.1660 -11.6550 0.3520 C.ar 1 UNK -0.0000 5 C4 9.8350 -10.9550 1.3590 C.ar 1 UNK -0.0003 6 C5 11.0250 -10.2820 1.0670 C.ar 1 UNK -0.0023 7 C6 12.8520 -9.5950 -0.5520 C.3 1 UNK 0.1161 8 O 12.8630 -8.2970 0.0590 O.3 1 UNK -0.3533 9 C7 13.9690 -7.5180 -0.4130 C.3 1 UNK 0.1740 10 H 13.6900 -10.2260 -0.2230 H 1 UNK 0.0676 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01388_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5330 -1.4850 -0.4500 C.ar 1 UNK 0.0006 2 C1 -2.7960 -2.0130 -0.5270 C.ar 1 UNK -0.0023 3 C2 -2.9490 -3.3890 -0.3530 C.ar 1 UNK -0.0003 4 C3 -1.8330 -4.1890 -0.1080 C.ar 1 UNK -0.0000 5 C4 -0.5650 -3.6140 -0.0360 C.ar 1 UNK -0.0003 6 C5 -0.4120 -2.2380 -0.2100 C.ar 1 UNK -0.0023 7 O -1.9270 0.2800 -1.9480 O.3 1 UNK -0.3533 8 C6 -1.2220 -0.4410 -2.9390 C.3 1 UNK 0.1740 9 C7 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.1161 10 H -0.3270 0.3950 -0.6920 H 1 UNK 0.0676 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 9 10 1 @MOLECULE FDBF01389_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8400 -0.6610 -0.1720 O.3 1 UNK -0.3566 2 C -5.0910 0.3840 0.7610 C.3 1 UNK 0.1375 3 C1 -4.3790 1.6410 0.2990 C.3 1 UNK 0.0058 4 C2 -5.4850 -1.8670 0.2110 C.3 1 UNK 0.1154 5 C3 -5.1290 -2.9630 -0.7830 C.3 1 UNK 0.0320 6 C4 -6.9860 -1.6310 0.2820 C.3 1 UNK 0.0320 7 H -3.2970 1.4460 0.2580 H 1 UNK 0.0338 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 4 3 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF01390_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.1681 2 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1957 3 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK 0.0418 4 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK 0.0014 5 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0075 6 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK 0.0014 7 C6 1.3500 2.1540 0.8480 C.ar 1 UNK 0.0418 8 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3535 9 C7 -4.3790 1.6410 0.2990 C.3 1 UNK 0.1173 10 O1 3.2500 1.3400 -0.3470 O.3 1 UNK -0.2866 11 H -4.8950 0.7290 0.6340 H 1 UNK 0.0650 @BOND 1 1 5 1 2 1 8 1 3 2 3 ar 4 2 10 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 11 1 @MOLECULE FDBF01390_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.1687 2 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1337 3 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK 0.0364 4 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK 0.0013 5 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0075 6 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK 0.0013 7 C6 1.3500 2.1540 0.8480 C.ar 1 UNK 0.0364 8 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3463 9 C7 -4.3790 1.6410 0.2990 C.3 1 UNK 0.1746 10 O1 3.2500 1.3400 -0.3470 O.3 1 UNK -0.5055 11 H 3.7170 1.0480 0.6040 H 1 UNK 0.2922 @BOND 1 1 5 1 2 1 8 1 3 2 3 ar 4 2 10 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 10 11 1 @MOLECULE FDBF01391_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.1686 2 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK -0.0451 3 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK -0.0086 4 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK -0.0025 5 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0072 6 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK -0.0025 7 C6 1.3500 2.1540 0.8480 C.ar 1 UNK -0.0086 8 C7 -5.0910 0.3840 0.7610 C.3 1 UNK 0.0347 9 C8 -4.3790 1.6410 0.2990 C.3 1 UNK 0.1427 10 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3490 11 H 2.9870 1.3970 -0.3400 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 10 1 3 2 3 ar 4 2 11 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 10 1 @MOLECULE FDBF01391_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.1686 2 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK -0.0000 3 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK -0.0002 4 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK -0.0019 5 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0073 6 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK -0.0019 7 C6 1.3500 2.1540 0.8480 C.ar 1 UNK -0.0002 8 C7 -5.0910 0.3840 0.7610 C.3 1 UNK 0.0058 9 C8 -4.3790 1.6410 0.2990 C.3 1 UNK 0.1381 10 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3493 11 H -4.8970 -0.4240 0.0390 H 1 UNK 0.0338 @BOND 1 1 5 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01391_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.0140 -10.4710 -0.0960 C.ar 1 UNK 0.0006 2 C1 14.8480 -11.0620 -1.0470 C.ar 1 UNK -0.0023 3 C2 15.9030 -11.8820 -0.6390 C.ar 1 UNK -0.0003 4 C3 16.1230 -12.1130 0.7210 C.ar 1 UNK -0.0000 5 C4 15.3010 -11.5050 1.6750 C.ar 1 UNK -0.0003 6 C5 14.2470 -10.6850 1.2660 C.ar 1 UNK -0.0023 7 C6 12.8520 -9.5950 -0.5520 C.3 1 UNK 0.1160 8 C7 15.2630 -7.8650 0.3520 C.3 1 UNK 0.0346 9 O 12.8630 -8.2970 0.0590 O.3 1 UNK -0.3560 10 C8 13.9690 -7.5180 -0.4130 C.3 1 UNK 0.1422 11 H 11.9100 -10.1140 -0.3190 H 1 UNK 0.0676 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 9 1 10 8 10 1 11 9 10 1 @MOLECULE FDBF01391_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.5470 -10.3150 -0.2290 C.ar 1 UNK 0.0006 2 C1 10.8720 -11.0080 -1.2370 C.ar 1 UNK -0.0023 3 C2 9.6820 -11.6800 -0.9460 C.ar 1 UNK -0.0003 4 C3 9.1660 -11.6550 0.3520 C.ar 1 UNK -0.0000 5 C4 9.8350 -10.9550 1.3590 C.ar 1 UNK -0.0003 6 C5 11.0250 -10.2820 1.0670 C.ar 1 UNK -0.0023 7 C6 12.8520 -9.5950 -0.5520 C.3 1 UNK 0.1160 8 C7 15.2630 -7.8650 0.3520 C.3 1 UNK 0.0346 9 O 12.8630 -8.2970 0.0590 O.3 1 UNK -0.3560 10 C8 13.9690 -7.5180 -0.4130 C.3 1 UNK 0.1422 11 H 13.6900 -10.2260 -0.2230 H 1 UNK 0.0676 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 9 1 10 8 10 1 11 9 10 1 @MOLECULE FDBF01392_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3794 2 O1 -4.8400 -0.6610 -0.1720 O.3 1 UNK -0.3536 3 C -5.0910 0.3840 0.7610 C.3 1 UNK 0.1737 4 C1 -4.3790 1.6410 0.2990 C.3 1 UNK 0.1692 5 C2 -5.4850 -1.8670 0.2110 C.3 1 UNK 0.1155 6 C3 -5.1290 -2.9630 -0.7830 C.3 1 UNK 0.0320 7 C4 -6.9860 -1.6310 0.2820 C.3 1 UNK 0.0320 8 H -2.4260 2.2720 -0.1010 H 1 UNK 0.2105 @BOND 1 1 8 1 2 1 4 1 3 2 5 1 4 2 3 1 5 3 4 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF01393_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.2086 2 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1381 3 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK 0.0366 4 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK 0.0014 5 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0108 6 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK 0.0014 7 C6 1.3500 2.1540 0.8480 C.ar 1 UNK 0.0366 8 C7 3.8550 0.9620 0.8850 C.3 1 UNK 0.1805 9 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.2152 10 O1 3.2500 1.3400 -0.3470 O.3 1 UNK -0.4799 11 H 4.6810 0.2650 0.6760 H 1 UNK 0.0811 @BOND 1 1 5 1 2 1 9 1 3 2 3 ar 4 2 10 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 10 1 11 8 11 1 @MOLECULE FDBF01393_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.1636 2 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1387 3 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK 0.0367 4 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK 0.0013 5 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0072 6 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK 0.0013 7 C6 1.3500 2.1540 0.8480 C.ar 1 UNK 0.0367 8 C7 3.8550 0.9620 0.8850 C.3 1 UNK 0.2525 9 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3772 10 O1 3.2500 1.3400 -0.3470 O.3 1 UNK -0.4714 11 H -4.0630 1.5840 0.2870 H 1 UNK 0.2109 @BOND 1 1 5 1 2 1 9 1 3 2 3 ar 4 2 10 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 10 1 11 9 11 1 @MOLECULE FDBF01394_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.1686 2 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1957 3 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK 0.0418 4 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK 0.0014 5 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0075 6 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK 0.0014 7 C6 1.3500 2.1540 0.8480 C.ar 1 UNK 0.0418 8 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3493 9 C7 -5.0910 0.3840 0.7610 C.3 1 UNK 0.0058 10 C8 -4.3790 1.6410 0.2990 C.3 1 UNK 0.1381 11 O1 3.2500 1.3400 -0.3470 O.3 1 UNK -0.2866 12 H -4.8970 -0.4240 0.0390 H 1 UNK 0.0338 @BOND 1 1 5 1 2 1 8 1 3 2 3 ar 4 2 11 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 10 1 11 9 12 1 12 9 10 1 @MOLECULE FDBF01394_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.1686 2 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1337 3 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK 0.0364 4 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK 0.0013 5 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0075 6 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK 0.0013 7 C6 1.3500 2.1540 0.8480 C.ar 1 UNK 0.0364 8 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3490 9 C7 -5.0910 0.3840 0.7610 C.3 1 UNK 0.0347 10 C8 -4.3790 1.6410 0.2990 C.3 1 UNK 0.1427 11 O1 3.2500 1.3400 -0.3470 O.3 1 UNK -0.5055 12 H 3.7170 1.0480 0.6040 H 1 UNK 0.2922 @BOND 1 1 5 1 2 1 8 1 3 2 3 ar 4 2 11 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 10 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF01395_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.1687 2 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1381 3 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK 0.0366 4 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK 0.0013 5 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0075 6 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK 0.0013 7 C6 1.3500 2.1540 0.8480 C.ar 1 UNK 0.0366 8 C7 3.8550 0.9620 0.8850 C.3 1 UNK 0.1805 9 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3463 10 C8 -4.3790 1.6410 0.2990 C.3 1 UNK 0.1746 11 O1 3.2500 1.3400 -0.3470 O.3 1 UNK -0.4799 12 H 4.6810 0.2650 0.6760 H 1 UNK 0.0811 @BOND 1 1 5 1 2 1 9 1 3 2 3 ar 4 2 11 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 11 1 11 8 12 1 12 9 10 1 @MOLECULE FDBF01395_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2630 2.5310 -0.2030 C.3 1 UNK 0.1681 2 C1 1.9120 1.6300 -0.3120 C.ar 1 UNK 0.1387 3 C2 1.1270 1.3970 -1.4360 C.ar 1 UNK 0.0367 4 C3 -0.2360 1.6910 -1.4000 C.ar 1 UNK 0.0013 5 C4 -0.8060 2.2170 -0.2410 C.ar 1 UNK 0.0075 6 C5 -0.0130 2.4480 0.8830 C.ar 1 UNK 0.0013 7 C6 1.3500 2.1540 0.8480 C.ar 1 UNK 0.0367 8 C7 3.8550 0.9620 0.8850 C.3 1 UNK 0.2525 9 O -2.9820 1.3890 0.2460 O.3 1 UNK -0.3535 10 C8 -4.3790 1.6410 0.2990 C.3 1 UNK 0.1173 11 O1 3.2500 1.3400 -0.3470 O.3 1 UNK -0.4714 12 H -4.8950 0.7290 0.6340 H 1 UNK 0.0650 @BOND 1 1 5 1 2 1 9 1 3 2 3 ar 4 2 11 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 11 1 11 9 10 1 12 10 12 1 @MOLECULE FDBF01396_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7940 -2.2770 0.1510 O.3 1 UNK -0.2872 2 C 3.4530 -2.0740 0.0210 C.ar 1 UNK 0.1880 3 C1 2.8720 -0.8690 0.4170 C.ar 1 UNK -0.0046 4 C2 1.4980 -0.6770 0.2740 C.ar 1 UNK 0.0129 5 C3 0.6990 -1.6890 -0.2660 C.ar 1 UNK 0.0887 6 C4 1.2850 -2.8940 -0.6610 C.ar 1 UNK 0.0213 7 C5 2.6590 -3.0870 -0.5180 C.ar 1 UNK 0.0428 8 N -0.6860 -1.4970 -0.4060 N.pl3 1 UNK -0.1281 9 H 3.4870 -0.0620 0.8430 H 1 UNK 0.0663 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 6 ar 8 5 8 1 9 6 7 ar @MOLECULE FDBF01396_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7940 -2.2770 0.1510 O.3 1 UNK -0.2866 2 C 3.4530 -2.0740 0.0210 C.ar 1 UNK 0.1958 3 C1 2.8720 -0.8690 0.4170 C.ar 1 UNK 0.0433 4 C2 1.4980 -0.6770 0.2740 C.ar 1 UNK 0.0191 5 C3 0.6990 -1.6890 -0.2660 C.ar 1 UNK 0.0613 6 C4 1.2850 -2.8940 -0.6610 C.ar 1 UNK 0.0191 7 C5 2.6590 -3.0870 -0.5180 C.ar 1 UNK 0.0433 8 N -0.6860 -1.4970 -0.4060 N.pl3 1 UNK -0.2653 9 H -1.2980 -0.6000 -0.5820 H 1 UNK 0.1700 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar 9 8 9 1 @MOLECULE FDBF01397_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7060 0.2260 0.9950 C.3 1 UNK 0.0035 2 O 4.7940 -2.2770 0.1510 O.3 1 UNK -0.2869 3 C1 3.4530 -2.0740 0.0210 C.ar 1 UNK 0.1915 4 C2 2.8720 -0.8690 0.4170 C.ar 1 UNK 0.0138 5 C3 1.4980 -0.6770 0.2740 C.ar 1 UNK 0.0166 6 C4 0.6990 -1.6890 -0.2660 C.ar 1 UNK 0.0890 7 C5 1.2850 -2.8940 -0.6610 C.ar 1 UNK 0.0213 8 C6 2.6590 -3.0870 -0.5180 C.ar 1 UNK 0.0431 9 N -0.6860 -1.4970 -0.4060 N.pl3 1 UNK -0.1281 10 H 3.4590 1.2090 0.5680 H 1 UNK 0.0362 @BOND 1 1 4 1 2 1 10 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 9 1 10 7 8 ar @MOLECULE FDBF01397_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7060 0.2260 0.9950 C.3 1 UNK 0.0344 2 O 4.7940 -2.2770 0.1510 O.3 1 UNK -0.2869 3 C1 3.4530 -2.0740 0.0210 C.ar 1 UNK 0.1918 4 C2 2.8720 -0.8690 0.4170 C.ar 1 UNK 0.0183 5 C3 1.4980 -0.6770 0.2740 C.ar 1 UNK 0.0147 6 C4 0.6990 -1.6890 -0.2660 C.ar 1 UNK 0.0610 7 C5 1.2850 -2.8940 -0.6610 C.ar 1 UNK 0.0191 8 C6 2.6590 -3.0870 -0.5180 C.ar 1 UNK 0.0430 9 N -0.6860 -1.4970 -0.4060 N.pl3 1 UNK -0.2653 10 H -1.2980 -0.6000 -0.5820 H 1 UNK 0.1700 @BOND 1 1 4 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar 10 9 10 1 @MOLECULE FDBF01399_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7060 0.2260 0.9950 C.3 1 UNK 0.1181 2 C1 3.5940 1.5320 -1.0180 C.3 1 UNK 0.0891 3 C2 3.2570 2.8840 -1.6260 C.3 1 UNK 0.0203 4 O 4.7940 -2.2770 0.1510 O.3 1 UNK -0.2869 5 C3 3.4530 -2.0740 0.0210 C.ar 1 UNK 0.1930 6 C4 2.8720 -0.8690 0.4170 C.ar 1 UNK 0.0336 7 C5 1.4980 -0.6770 0.2740 C.ar 1 UNK -0.0080 8 C6 0.6990 -1.6890 -0.2660 C.ar 1 UNK -0.0451 9 C7 1.2850 -2.8940 -0.6610 C.ar 1 UNK -0.0051 10 C8 2.6590 -3.0870 -0.5180 C.ar 1 UNK 0.0411 11 N 3.3770 1.5340 0.4270 N.3 1 UNK -0.2132 12 H -0.3850 -1.5380 -0.3760 H 1 UNK 0.0630 @BOND 1 1 6 1 2 1 11 1 3 2 3 1 4 2 11 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar @MOLECULE FDBF01399_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7060 0.2260 0.9950 C.3 1 UNK 0.0988 2 C1 3.5940 1.5320 -1.0180 C.3 1 UNK 0.0689 3 C2 3.2570 2.8840 -1.6260 C.3 1 UNK 0.0185 4 O 4.7940 -2.2770 0.1510 O.3 1 UNK -0.2869 5 C3 3.4530 -2.0740 0.0210 C.ar 1 UNK 0.1930 6 C4 2.8720 -0.8690 0.4170 C.ar 1 UNK 0.0326 7 C5 1.4980 -0.6770 0.2740 C.ar 1 UNK 0.0002 8 C6 0.6990 -1.6890 -0.2660 C.ar 1 UNK -0.0001 9 C7 1.2850 -2.8940 -0.6610 C.ar 1 UNK 0.0033 10 C8 2.6590 -3.0870 -0.5180 C.ar 1 UNK 0.0417 11 N 3.3770 1.5340 0.4270 N.3 1 UNK -0.2937 12 H 3.9780 2.3220 0.9060 H 1 UNK 0.1236 @BOND 1 1 6 1 2 1 11 1 3 2 3 1 4 2 11 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF01399_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7060 0.2260 0.9950 C.3 1 UNK 0.0988 2 C1 4.1750 2.5810 1.0630 C.3 1 UNK 0.0689 3 C2 3.9170 2.6370 2.5590 C.3 1 UNK 0.0185 4 O 4.7940 -2.2770 0.1510 O.3 1 UNK -0.2869 5 C3 3.4530 -2.0740 0.0210 C.ar 1 UNK 0.1930 6 C4 2.8720 -0.8690 0.4170 C.ar 1 UNK 0.0326 7 C5 1.4980 -0.6770 0.2740 C.ar 1 UNK 0.0002 8 C6 0.6990 -1.6890 -0.2660 C.ar 1 UNK -0.0001 9 C7 1.2850 -2.8940 -0.6610 C.ar 1 UNK 0.0033 10 C8 2.6590 -3.0870 -0.5180 C.ar 1 UNK 0.0417 11 N 3.3770 1.5340 0.4270 N.3 1 UNK -0.2937 12 H 3.5400 1.5330 -0.6600 H 1 UNK 0.1236 @BOND 1 1 6 1 2 1 11 1 3 2 11 1 4 2 3 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF01400_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7710 -0.3900 0.2910 O.3 1 UNK -0.4317 2 C -4.2770 -1.6020 -0.3130 C.3 1 UNK 0.2333 3 C1 -2.7730 -1.4550 -0.3480 C.3 1 UNK 0.1637 4 N -2.6170 -0.0560 -0.1590 N.am 1 UNK -0.1694 5 C2 -3.7700 0.5510 0.2680 C.2 1 UNK 0.4196 6 O1 -3.9320 1.7180 0.5960 O.2 1 UNK -0.2248 7 N1 -1.4480 0.5910 -0.2500 N.3 1 UNK -0.1299 8 C3 -0.4180 -0.1690 -0.0620 C.3 1 UNK 0.0862 9 H 0.6100 0.2210 -0.1070 H 1 UNK 0.0529 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 7 1 6 4 5 am 7 5 6 2 8 7 8 1 9 8 9 1 @MOLECULE FDBF01402_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0264 2 C1 12.2760 -8.6900 0.1480 C.3 1 UNK -0.0042 3 C2 12.3950 -10.1220 0.6980 C.3 1 UNK -0.0003 4 C3 13.1140 -10.9380 -0.3930 C.3 1 UNK -0.0000 5 C4 13.0320 -10.1240 -1.7000 C.3 1 UNK -0.0000 6 C5 12.2480 -8.8360 -1.3850 C.3 1 UNK -0.0003 7 H 10.0830 -8.5320 0.2780 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF01402_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0042 2 C1 12.2760 -8.6900 0.1480 C.3 1 UNK -0.0191 3 C2 12.3950 -10.1220 0.6980 C.3 1 UNK -0.0039 4 C3 13.1140 -10.9380 -0.3930 C.3 1 UNK -0.0003 5 C4 13.0320 -10.1240 -1.7000 C.3 1 UNK -0.0003 6 C5 12.2480 -8.8360 -1.3850 C.3 1 UNK -0.0039 7 H 13.1610 -8.1070 0.4440 H 1 UNK 0.0318 @BOND 1 1 2 1 2 2 6 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF01403_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.7210 -8.7410 0.1290 C.3 1 UNK 0.0841 2 C1 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3171 3 O 7.4230 -8.3690 -0.4130 O.3 1 UNK -0.4243 4 O1 8.5550 -6.7190 0.6340 O.2 1 UNK -0.2501 5 C2 6.2470 -7.6170 -0.4430 C.ar 1 UNK 0.1481 6 C3 6.2790 -6.2500 -0.7510 C.ar 1 UNK 0.0376 7 C4 5.1080 -5.4860 -0.7820 C.ar 1 UNK 0.0028 8 C5 3.9000 -6.1270 -0.5030 C.ar 1 UNK -0.0038 9 C6 3.8610 -7.4820 -0.2050 C.ar 1 UNK -0.0148 10 C7 5.0280 -8.2470 -0.1710 C.ar 1 UNK 0.0337 11 C8 2.4460 -7.9670 0.0620 C.3 1 UNK 0.0524 12 C9 1.5890 -6.6870 -0.1170 C.2 1 UNK -0.0214 13 C10 2.5170 -5.4990 -0.4800 C.2 1 UNK -0.0045 14 H 10.6180 -8.2230 0.4990 H 1 UNK 0.0430 @BOND 1 1 2 1 2 1 14 1 3 2 3 1 4 2 4 2 5 3 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 9 11 1 14 11 12 1 15 12 13 2 @MOLECULE FDBF01403_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.7210 -8.7410 0.1290 C.3 1 UNK 0.0841 2 C1 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3171 3 O 7.4230 -8.3690 -0.4130 O.3 1 UNK -0.4243 4 O1 8.5550 -6.7190 0.6340 O.2 1 UNK -0.2501 5 C2 6.2470 -7.6170 -0.4430 C.ar 1 UNK 0.1481 6 C3 6.2790 -6.2500 -0.7510 C.ar 1 UNK 0.0376 7 C4 5.1080 -5.4860 -0.7820 C.ar 1 UNK 0.0028 8 C5 3.9000 -6.1270 -0.5030 C.ar 1 UNK -0.0038 9 C6 3.8610 -7.4820 -0.2050 C.ar 1 UNK -0.0148 10 C7 5.0280 -8.2470 -0.1710 C.ar 1 UNK 0.0337 11 C8 2.4460 -7.9670 0.0620 C.3 1 UNK 0.0524 12 C9 1.5890 -6.6870 -0.1170 C.2 1 UNK -0.0214 13 C10 2.5170 -5.4990 -0.4800 C.2 1 UNK -0.0045 14 H 9.5190 -9.6300 0.7440 H 1 UNK 0.0430 @BOND 1 1 2 1 2 1 14 1 3 2 3 1 4 2 4 2 5 3 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 9 11 1 14 11 12 1 15 12 13 2 @MOLECULE FDBF01405_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0147 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1055 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3211 4 O 7.4230 -8.3690 -0.4130 O.3 1 UNK -0.4241 5 O1 8.5550 -6.7190 0.6340 O.2 1 UNK -0.2497 6 C3 6.2470 -7.6170 -0.4430 C.ar 1 UNK 0.1481 7 C4 6.2790 -6.2500 -0.7510 C.ar 1 UNK 0.0376 8 C5 5.1080 -5.4860 -0.7820 C.ar 1 UNK 0.0028 9 C6 3.9000 -6.1270 -0.5030 C.ar 1 UNK -0.0038 10 C7 3.8610 -7.4820 -0.2050 C.ar 1 UNK -0.0148 11 C8 5.0280 -8.2470 -0.1710 C.ar 1 UNK 0.0337 12 C9 2.4460 -7.9670 0.0620 C.3 1 UNK 0.0524 13 C10 1.5890 -6.6870 -0.1170 C.2 1 UNK -0.0214 14 C11 2.5170 -5.4990 -0.4800 C.2 1 UNK -0.0045 15 H 11.9030 -8.4950 0.2920 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 15 1 3 2 3 1 4 3 4 1 5 3 5 2 6 4 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 14 1 12 9 10 ar 13 10 11 ar 14 10 12 1 15 12 13 1 16 13 14 2 @MOLECULE FDBF01405_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK 0.0071 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.0776 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3169 4 O 7.4230 -8.3690 -0.4130 O.3 1 UNK -0.4243 5 O1 8.5550 -6.7190 0.6340 O.2 1 UNK -0.2501 6 C3 6.2470 -7.6170 -0.4430 C.ar 1 UNK 0.1481 7 C4 6.2790 -6.2500 -0.7510 C.ar 1 UNK 0.0376 8 C5 5.1080 -5.4860 -0.7820 C.ar 1 UNK 0.0028 9 C6 3.9000 -6.1270 -0.5030 C.ar 1 UNK -0.0038 10 C7 3.8610 -7.4820 -0.2050 C.ar 1 UNK -0.0148 11 C8 5.0280 -8.2470 -0.1710 C.ar 1 UNK 0.0337 12 C9 2.4460 -7.9670 0.0620 C.3 1 UNK 0.0524 13 C10 1.5890 -6.6870 -0.1170 C.2 1 UNK -0.0214 14 C11 2.5170 -5.4990 -0.4800 C.2 1 UNK -0.0045 15 H 9.5190 -9.6300 0.7440 H 1 UNK 0.0428 @BOND 1 1 2 1 2 2 3 1 3 2 15 1 4 3 4 1 5 3 5 2 6 4 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 14 1 12 9 10 ar 13 10 11 ar 14 10 12 1 15 12 13 1 16 13 14 2 @MOLECULE FDBF01405_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.7210 -8.7410 0.1290 C.3 1 UNK 0.0776 2 C1 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3169 3 O 7.4230 -8.3690 -0.4130 O.3 1 UNK -0.4243 4 O1 8.5550 -6.7190 0.6340 O.2 1 UNK -0.2501 5 C2 9.4380 -9.9870 0.9910 C.3 1 UNK 0.0071 6 C3 6.2470 -7.6170 -0.4430 C.ar 1 UNK 0.1481 7 C4 6.2790 -6.2500 -0.7510 C.ar 1 UNK 0.0376 8 C5 5.1080 -5.4860 -0.7820 C.ar 1 UNK 0.0028 9 C6 3.9000 -6.1270 -0.5030 C.ar 1 UNK -0.0038 10 C7 3.8610 -7.4820 -0.2050 C.ar 1 UNK -0.0148 11 C8 5.0280 -8.2470 -0.1710 C.ar 1 UNK 0.0337 12 C9 2.4460 -7.9670 0.0620 C.3 1 UNK 0.0524 13 C10 1.5890 -6.6870 -0.1170 C.2 1 UNK -0.0214 14 C11 2.5170 -5.4990 -0.4800 C.2 1 UNK -0.0045 15 H 10.6180 -8.2230 0.4990 H 1 UNK 0.0428 @BOND 1 1 2 1 2 1 15 1 3 1 5 1 4 2 3 1 5 2 4 2 6 3 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 14 1 12 9 10 ar 13 10 11 ar 14 10 12 1 15 12 13 1 16 13 14 2 @MOLECULE FDBF01406_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.2760 -8.6900 0.1480 C.3 1 UNK 0.0534 2 C1 12.3950 -10.1220 0.6980 C.3 1 UNK 0.0047 3 C2 13.1140 -10.9380 -0.3930 C.3 1 UNK 0.0002 4 C3 13.0320 -10.1240 -1.7000 C.3 1 UNK 0.0002 5 C4 12.2480 -8.8360 -1.3850 C.3 1 UNK 0.0047 6 C5 13.4880 -7.8920 0.5530 C.2 1 UNK 0.2562 7 N 14.6850 -8.3970 0.1930 N.am 1 UNK -0.0881 8 O 13.3630 -6.8480 1.1740 O.2 1 UNK -0.2720 9 H 11.3530 -8.2090 0.5040 H 1 UNK 0.0407 @BOND 1 1 5 1 2 1 9 1 3 1 6 1 4 1 2 1 5 2 3 1 6 3 4 1 7 4 5 1 8 6 7 am 9 6 8 2 @MOLECULE FDBF01406_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.2760 -8.6900 0.1480 C.3 1 UNK 0.0780 2 C1 12.3950 -10.1220 0.6980 C.3 1 UNK 0.0091 3 C2 13.1140 -10.9380 -0.3930 C.3 1 UNK 0.0005 4 C3 13.0320 -10.1240 -1.7000 C.3 1 UNK 0.0005 5 C4 12.2480 -8.8360 -1.3850 C.3 1 UNK 0.0091 6 C5 13.4880 -7.8920 0.5530 C.2 1 UNK 0.2375 7 N 14.6850 -8.3970 0.1930 N.am 1 UNK -0.2339 8 O 13.3630 -6.8480 1.1740 O.2 1 UNK -0.2736 9 H 15.6000 -7.8460 0.4570 H 1 UNK 0.1728 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 7 am 8 6 8 2 9 7 9 1 @MOLECULE FDBF01406_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0176 2 C1 12.2760 -8.6900 0.1480 C.3 1 UNK 0.0682 3 C2 12.3950 -10.1220 0.6980 C.3 1 UNK 0.0084 4 C3 13.1140 -10.9380 -0.3930 C.3 1 UNK 0.0005 5 C4 13.0320 -10.1240 -1.7000 C.3 1 UNK 0.0005 6 C5 12.2480 -8.8360 -1.3850 C.3 1 UNK 0.0084 7 C6 13.4880 -7.8920 0.5530 C.2 1 UNK 0.2595 8 N 14.6850 -8.3970 0.1930 N.am 1 UNK -0.0878 9 O 13.3630 -6.8480 1.1740 O.2 1 UNK -0.2717 10 H 10.0830 -8.5320 0.2780 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 10 1 3 2 6 1 4 2 7 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 am 10 7 9 2 @MOLECULE FDBF01406_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK 0.0091 2 C1 12.2760 -8.6900 0.1480 C.3 1 UNK 0.0703 3 C2 12.3950 -10.1220 0.6980 C.3 1 UNK 0.0087 4 C3 13.1140 -10.9380 -0.3930 C.3 1 UNK 0.0005 5 C4 13.0320 -10.1240 -1.7000 C.3 1 UNK 0.0005 6 C5 12.2480 -8.8360 -1.3850 C.3 1 UNK 0.0087 7 C6 13.4880 -7.8920 0.5530 C.2 1 UNK 0.2370 8 N 14.6850 -8.3970 0.1930 N.am 1 UNK -0.2339 9 O 13.3630 -6.8480 1.1740 O.2 1 UNK -0.2736 10 H 15.6000 -7.8460 0.4570 H 1 UNK 0.1728 @BOND 1 1 2 1 2 2 6 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 am 9 7 9 2 10 8 10 1 @MOLECULE FDBF01407_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK 0.0070 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.0815 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3604 4 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.2460 5 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.2460 6 C3 12.2760 -8.6900 0.1480 C.3 1 UNK 0.0002 7 C4 12.3950 -10.1220 0.6980 C.3 1 UNK 0.0000 8 C5 13.1140 -10.9380 -0.3930 C.3 1 UNK 0.0000 9 C6 13.0320 -10.1240 -1.7000 C.3 1 UNK 0.0000 10 C7 12.2480 -8.8360 -1.3850 C.3 1 UNK 0.0000 11 H 9.5190 -9.6300 0.7440 H 1 UNK 0.0429 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 11 1 5 3 4 ar 6 3 5 ar 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01407_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK 0.0116 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1094 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3138 4 O 7.4230 -8.3690 -0.4130 O.3 1 UNK -0.4802 5 O1 8.5550 -6.7190 0.6340 O.2 1 UNK -0.2503 6 C3 12.2760 -8.6900 0.1480 C.3 1 UNK 0.0006 7 C4 12.3950 -10.1220 0.6980 C.3 1 UNK 0.0000 8 C5 13.1140 -10.9380 -0.3930 C.3 1 UNK 0.0000 9 C6 13.0320 -10.1240 -1.7000 C.3 1 UNK 0.0000 10 C7 12.2480 -8.8360 -1.3850 C.3 1 UNK 0.0000 11 H 6.4960 -7.7760 -0.4360 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 5 2 6 4 11 1 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01407_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK 0.0079 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1138 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3648 4 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.2457 5 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.2457 6 C3 12.2760 -8.6900 0.1480 C.3 1 UNK -0.0185 7 C4 12.3950 -10.1220 0.6980 C.3 1 UNK -0.0039 8 C5 13.1140 -10.9380 -0.3930 C.3 1 UNK -0.0003 9 C6 13.0320 -10.1240 -1.7000 C.3 1 UNK -0.0003 10 C7 12.2480 -8.8360 -1.3850 C.3 1 UNK -0.0039 11 H 13.1610 -8.1070 0.4440 H 1 UNK 0.0319 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 ar 5 3 5 ar 6 6 10 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01407_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK 0.0111 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.0989 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3132 4 O 7.4230 -8.3690 -0.4130 O.3 1 UNK -0.4802 5 O1 8.5550 -6.7190 0.6340 O.2 1 UNK -0.2503 6 C3 12.2760 -8.6900 0.1480 C.3 1 UNK 0.0005 7 C4 12.3950 -10.1220 0.6980 C.3 1 UNK 0.0000 8 C5 13.1140 -10.9380 -0.3930 C.3 1 UNK 0.0000 9 C6 13.0320 -10.1240 -1.7000 C.3 1 UNK 0.0000 10 C7 12.2480 -8.8360 -1.3850 C.3 1 UNK 0.0000 11 C8 9.4380 -9.9870 0.9910 C.3 1 UNK 0.0116 12 H 6.4960 -7.7760 -0.4360 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 11 1 5 3 4 1 6 3 5 2 7 4 12 1 8 6 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF01407_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK 0.0073 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1031 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3643 4 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.2457 5 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.2457 6 C3 12.2760 -8.6900 0.1480 C.3 1 UNK -0.0186 7 C4 12.3950 -10.1220 0.6980 C.3 1 UNK -0.0039 8 C5 13.1140 -10.9380 -0.3930 C.3 1 UNK -0.0003 9 C6 13.0320 -10.1240 -1.7000 C.3 1 UNK -0.0003 10 C7 12.2480 -8.8360 -1.3850 C.3 1 UNK -0.0039 11 C8 9.4380 -9.9870 0.9910 C.3 1 UNK 0.0118 12 H 13.1610 -8.1070 0.4440 H 1 UNK 0.0319 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 11 1 5 3 4 ar 6 3 5 ar 7 6 10 1 8 6 12 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF01407_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK 0.0109 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.0992 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3640 4 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.2457 5 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.2457 6 C3 12.2760 -8.6900 0.1480 C.3 1 UNK 0.0005 7 C4 12.3950 -10.1220 0.6980 C.3 1 UNK 0.0000 8 C5 13.1140 -10.9380 -0.3930 C.3 1 UNK 0.0000 9 C6 13.0320 -10.1240 -1.7000 C.3 1 UNK 0.0000 10 C7 12.2480 -8.8360 -1.3850 C.3 1 UNK 0.0000 11 C8 9.4380 -9.9870 0.9910 C.3 1 UNK -0.0151 12 H 8.6110 -10.5560 0.5390 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 11 1 5 3 4 ar 6 3 5 ar 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF01408_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0960 -0.1060 0.0740 C.3 1 UNK 0.1425 2 O -7.7820 1.3210 0.9790 O.co2 1 UNK -0.2456 3 C1 -6.5070 0.8860 1.1350 C.2 1 UNK 0.3671 4 O1 -5.7690 1.2720 2.0320 O.co2 1 UNK -0.2456 5 O2 -4.3410 1.3490 -0.6490 O.3 1 UNK -0.2271 6 C2 -4.6040 0.0090 -0.2380 C.3 1 UNK 0.1420 7 H -4.3230 -0.6850 -1.0430 H 1 UNK 0.0667 @BOND 1 1 6 1 2 1 3 1 3 2 3 ar 4 3 4 ar 5 5 6 1 6 6 7 1 @MOLECULE FDBF01408_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0500 1.0240 1.0770 C.3 1 UNK 0.1890 2 O 0.4000 0.5480 2.3480 O.3 1 UNK -0.2202 3 O1 -0.6030 -0.0180 -1.8270 O.co2 1 UNK -0.2459 4 C1 0.3610 0.8060 -1.3900 C.2 1 UNK 0.3630 5 O2 0.7490 1.7140 -2.1080 O.co2 1 UNK -0.2459 6 C2 0.9490 0.5980 -0.0160 C.3 1 UNK 0.1145 7 H 1.9150 1.1080 0.1130 H 1 UNK 0.0456 @BOND 1 1 6 1 2 1 2 1 3 3 4 ar 4 4 5 ar 5 4 6 1 6 6 7 1 @MOLECULE FDBF01408_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0400 0.8040 0.1280 O.3 1 UNK -0.4801 2 C 0.1120 0.1230 0.1590 C.2 1 UNK 0.3165 3 O1 0.1870 -1.0790 0.3620 O.2 1 UNK -0.2502 4 C1 1.3360 0.9650 -0.0720 C.3 1 UNK 0.1448 5 C2 1.3140 1.5540 -1.4960 C.3 1 UNK 0.1938 6 O2 2.3880 2.4860 -1.6490 O.3 1 UNK -0.2198 7 H -1.9200 0.1600 0.2730 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 7 1 3 2 4 1 4 2 3 2 5 4 5 1 6 5 6 1 @MOLECULE FDBF01408_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1457 2 C1 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3674 3 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.2456 4 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.2456 5 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3814 6 C2 9.4380 -9.9870 0.9910 C.3 1 UNK 0.1490 7 H 8.0050 -11.4880 1.1120 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 6 1 3 2 3 ar 4 2 4 ar 5 5 6 1 6 5 7 1 @MOLECULE FDBF01408_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0124 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1320 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3666 4 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.2456 5 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.2456 6 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.2198 7 C3 9.4380 -9.9870 0.9910 C.3 1 UNK 0.1929 8 H 11.9030 -8.4950 0.2920 H 1 UNK 0.0319 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 7 1 5 3 4 ar 6 3 5 ar 7 6 7 1 @MOLECULE FDBF01408_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK 0.0144 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1317 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3159 4 O 7.4230 -8.3690 -0.4130 O.3 1 UNK -0.4801 5 O1 8.5550 -6.7190 0.6340 O.2 1 UNK -0.2502 6 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.2198 7 C3 9.4380 -9.9870 0.9910 C.3 1 UNK 0.1931 8 H 6.4960 -7.7760 -0.4360 H 1 UNK 0.2951 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 5 2 6 4 8 1 7 6 7 1 @MOLECULE FDBF01408_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9800 -8.0140 0.6480 C.3 1 UNK 0.0144 2 C1 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1326 3 C2 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3668 4 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.2456 5 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.2456 6 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3814 7 C3 9.4380 -9.9870 0.9910 C.3 1 UNK 0.1483 8 H 8.0050 -11.4880 1.1120 H 1 UNK 0.2105 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 ar 5 3 5 ar 6 6 7 1 7 6 8 1 @MOLECULE FDBF01410_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1080 0.5470 -0.7130 C.3 1 UNK 0.1392 2 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.2456 3 C1 0.1990 2.0060 -1.1500 C.2 1 UNK 0.3670 4 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.2456 5 O2 -1.9270 0.2800 -1.9480 O.3 1 UNK -0.3571 6 C2 -1.2220 -0.4410 -2.9390 C.3 1 UNK 0.1736 7 C3 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.1051 8 H -1.4850 -1.0520 -0.5040 H 1 UNK 0.0634 @BOND 1 1 3 1 2 1 7 1 3 2 3 ar 4 3 4 ar 5 5 6 1 6 5 7 1 7 7 8 1 @MOLECULE FDBF01410_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1111 2 C1 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3629 3 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.2459 4 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.2459 5 C2 7.8970 -11.7160 1.3230 C.3 1 UNK 0.1741 6 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3509 7 C3 9.4380 -9.9870 0.9910 C.3 1 UNK 0.1492 8 H 10.6180 -8.2230 0.4990 H 1 UNK 0.0455 @BOND 1 1 2 1 2 1 8 1 3 1 7 1 4 2 3 ar 5 2 4 ar 6 5 6 1 7 6 7 1 @MOLECULE FDBF01410_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1413 2 C1 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3164 3 O 7.4230 -8.3690 -0.4130 O.3 1 UNK -0.4801 4 O1 8.5550 -6.7190 0.6340 O.2 1 UNK -0.2502 5 C2 7.8970 -11.7160 1.3230 C.3 1 UNK 0.1741 6 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3505 7 C3 9.4380 -9.9870 0.9910 C.3 1 UNK 0.1539 8 H 6.4960 -7.7760 -0.4360 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 2 5 3 8 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF01410_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1460 2 C1 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3674 3 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.2456 4 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.2456 5 C2 7.8970 -11.7160 1.3230 C.3 1 UNK 0.1168 6 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3577 7 C3 9.4380 -9.9870 0.9910 C.3 1 UNK 0.1535 8 H 6.9420 -12.1160 0.9520 H 1 UNK 0.0650 @BOND 1 1 2 1 2 1 7 1 3 2 3 ar 4 2 4 ar 5 5 6 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF01410_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8970 -11.7160 1.3230 C.3 1 UNK 0.1168 2 C1 10.9800 -8.0140 0.6480 C.3 1 UNK 0.0145 3 C2 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1329 4 C3 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3668 5 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.2456 6 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.2456 7 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3577 8 C4 9.4380 -9.9870 0.9910 C.3 1 UNK 0.1529 9 H 6.9420 -12.1160 0.9520 H 1 UNK 0.0650 @BOND 1 1 7 1 2 1 9 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 ar 7 4 6 ar 8 7 8 1 @MOLECULE FDBF01410_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8970 -11.7160 1.3230 C.3 1 UNK 0.1741 2 C1 10.9800 -8.0140 0.6480 C.3 1 UNK -0.0125 3 C2 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1287 4 C3 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3665 5 O 7.4230 -8.3690 -0.4130 O.co2 1 UNK -0.2456 6 O1 8.5550 -6.7190 0.6340 O.co2 1 UNK -0.2456 7 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3505 8 C4 9.4380 -9.9870 0.9910 C.3 1 UNK 0.1531 9 H 11.9030 -8.4950 0.2920 H 1 UNK 0.0319 @BOND 1 1 7 1 2 2 3 1 3 2 9 1 4 3 4 1 5 3 8 1 6 4 5 ar 7 4 6 ar 8 7 8 1 @MOLECULE FDBF01410_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8970 -11.7160 1.3230 C.3 1 UNK 0.1741 2 C1 10.9800 -8.0140 0.6480 C.3 1 UNK 0.0143 3 C2 9.7210 -8.7410 0.1290 C.3 1 UNK 0.1283 4 C3 8.5170 -7.8380 0.1440 C.2 1 UNK 0.3157 5 O 7.4230 -8.3690 -0.4130 O.3 1 UNK -0.4801 6 O1 8.5550 -6.7190 0.6340 O.2 1 UNK -0.2502 7 O2 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3505 8 C4 9.4380 -9.9870 0.9910 C.3 1 UNK 0.1533 9 H 6.4960 -7.7760 -0.4360 H 1 UNK 0.2951 @BOND 1 1 7 1 2 2 3 1 3 3 4 1 4 3 8 1 5 4 5 1 6 4 6 2 7 5 9 1 8 7 8 1 @MOLECULE FDBF01410_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3450 -3.0500 0.7150 O.3 1 UNK -0.4443 2 C -4.3580 -2.4420 1.4340 C.2 1 UNK 0.3194 3 O1 -4.4750 -1.9500 2.5490 O.2 1 UNK -0.2500 4 C1 -6.6260 -3.1020 1.3510 C.3 1 UNK 0.2556 5 O2 -3.9660 -1.3280 -1.2810 O.3 1 UNK -0.2271 6 C2 -2.9420 -1.2190 -0.2940 C.3 1 UNK 0.1418 7 C3 -3.0710 -2.4350 0.6390 C.3 1 UNK 0.1380 8 H -1.9830 -1.2970 -0.8270 H 1 UNK 0.0667 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 2 3 2 5 5 6 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF01410_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1080 0.5470 -0.7130 C.3 1 UNK 0.1111 2 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.2459 3 C1 0.1990 2.0060 -1.1500 C.2 1 UNK 0.3629 4 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.2459 5 O2 -1.9270 0.2800 -1.9480 O.3 1 UNK -0.3509 6 C2 -1.2220 -0.4410 -2.9390 C.3 1 UNK 0.1741 7 C3 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.1492 8 H 0.6280 0.4220 0.2490 H 1 UNK 0.0455 @BOND 1 1 3 1 2 1 7 1 3 1 8 1 4 2 3 ar 5 3 4 ar 6 5 6 1 7 5 7 1 @MOLECULE FDBF01410_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1080 0.5470 -0.7130 C.3 1 UNK 0.1392 2 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.2456 3 C1 0.1990 2.0060 -1.1500 C.2 1 UNK 0.3670 4 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.2456 5 O2 -1.9270 0.2800 -1.9480 O.3 1 UNK -0.3571 6 C2 -1.2220 -0.4410 -2.9390 C.3 1 UNK 0.1736 7 C3 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.1051 8 H -1.9280 0.6040 0.1110 H 1 UNK 0.0634 @BOND 1 1 3 1 2 1 7 1 3 2 3 ar 4 3 4 ar 5 5 6 1 6 5 7 1 7 7 8 1 @MOLECULE FDBF01411_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5610 -12.2760 0.8030 C.3 1 UNK 0.1742 2 O 5.6200 -11.2050 0.6820 O.3 1 UNK -0.3484 3 C1 4.3840 -11.7090 0.1690 C.3 1 UNK 0.1742 4 O1 8.3640 -10.7260 0.4040 O.3 1 UNK -0.3556 5 C2 7.8970 -11.7160 1.3230 C.3 1 UNK 0.1737 6 C3 9.4380 -9.9870 0.9910 C.3 1 UNK 0.1169 7 H 9.6400 -9.0980 0.3760 H 1 UNK 0.0650 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 4 6 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF01411_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.1190 3.8730 1.0190 O.3 1 UNK -0.3484 2 C 6.5420 4.0030 1.0210 C.3 1 UNK 0.1742 3 C1 1.1280 4.9810 1.2680 C.3 1 UNK 0.1169 4 O1 2.5250 5.2480 1.1070 O.3 1 UNK -0.3556 5 C2 3.0350 4.5320 -0.0230 C.3 1 UNK 0.1737 6 C3 4.5700 4.6390 -0.0570 C.3 1 UNK 0.1742 7 H 0.5620 5.3160 0.3860 H 1 UNK 0.0650 @BOND 1 1 6 1 2 1 2 1 3 3 7 1 4 3 4 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF01412_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2470 -7.6170 -0.4430 C.ar 1 UNK -0.0454 2 C1 6.2790 -6.2500 -0.7510 C.ar 1 UNK -0.0083 3 C2 5.1080 -5.4860 -0.7820 C.ar 1 UNK -0.0009 4 C3 3.9000 -6.1270 -0.5030 C.ar 1 UNK -0.0040 5 C4 3.8610 -7.4820 -0.2050 C.ar 1 UNK -0.0184 6 C5 5.0280 -8.2470 -0.1710 C.ar 1 UNK -0.0123 7 C6 2.4460 -7.9670 0.0620 C.3 1 UNK 0.0523 8 C7 1.5890 -6.6870 -0.1170 C.2 1 UNK -0.0214 9 C8 2.5170 -5.4990 -0.4800 C.2 1 UNK -0.0045 10 H 7.1730 -8.2090 -0.4190 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 5 7 1 10 7 8 1 11 8 9 2 @MOLECULE FDBF01412_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0050 -0.3430 -0.7030 C.2 1 UNK -0.0493 2 C1 1.2890 -0.6770 -0.4610 C.2 1 UNK -0.0297 3 C2 1.4190 -2.0280 0.2150 C.3 1 UNK 0.0516 4 C3 -0.0140 -2.4350 0.3310 C.ar 1 UNK -0.0184 5 C4 -0.8360 -1.4380 -0.2110 C.ar 1 UNK -0.0117 6 C5 -2.2140 -1.5880 -0.2190 C.ar 1 UNK -0.0009 7 C6 -2.7590 -2.7550 0.3240 C.ar 1 UNK -0.0000 8 C7 -1.9300 -3.7500 0.8660 C.ar 1 UNK -0.0003 9 C8 -0.5420 -3.5950 0.8720 C.ar 1 UNK -0.0040 10 H -0.4220 0.5550 -1.1730 H 1 UNK 0.0627 @BOND 1 1 10 1 2 1 2 2 3 1 5 1 4 2 3 1 5 3 4 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF01412_H_3 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0050 -0.3430 -0.7030 C.2 1 UNK -0.0125 2 C1 1.2890 -0.6770 -0.4610 C.2 1 UNK -0.0629 3 C2 1.4190 -2.0280 0.2150 C.3 1 UNK 0.0442 4 C3 -0.0140 -2.4350 0.3310 C.ar 1 UNK -0.0184 5 C4 -0.8360 -1.4380 -0.2110 C.ar 1 UNK -0.0046 6 C5 -2.2140 -1.5880 -0.2190 C.ar 1 UNK -0.0003 7 C6 -2.7590 -2.7550 0.3240 C.ar 1 UNK -0.0000 8 C7 -1.9300 -3.7500 0.8660 C.ar 1 UNK -0.0003 9 C8 -0.5420 -3.5950 0.8720 C.ar 1 UNK -0.0040 10 H 2.2010 -0.1070 -0.6900 H 1 UNK 0.0588 @BOND 1 1 2 2 2 1 5 1 3 2 10 1 4 2 3 1 5 3 4 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF01414_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0910 1.2660 0.4910 O.3 1 UNK -0.4366 2 C -1.0020 0.1540 0.4530 C.3 1 UNK 0.1881 3 C1 -0.1100 -1.0040 0.0780 C.2 1 UNK 0.2665 4 O1 -0.4790 -2.1610 -0.0580 O.2 1 UNK -0.2710 5 N 1.1500 -0.4920 -0.0750 N.am 1 UNK -0.1914 6 C2 1.1710 0.8470 0.1740 C.2 1 UNK 0.4108 7 O2 2.1340 1.6020 0.1330 O.2 1 UNK -0.2258 8 C3 2.3080 -1.2800 -0.4470 C.3 1 UNK 0.1264 9 C4 -1.6080 -0.0420 1.8340 C.3 1 UNK 0.0489 10 H -1.7620 0.3370 -0.3210 H 1 UNK 0.0839 @BOND 1 1 6 1 2 1 2 1 3 2 10 1 4 2 3 1 5 2 9 1 6 3 5 am 7 3 4 2 8 5 8 1 9 5 6 am 10 6 7 2 @MOLECULE FDBF01415_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2774 2 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2237 3 N -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.1826 4 C1 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0731 5 C2 -2.5230 -1.8710 -0.2460 C.ar 1 UNK 0.0163 6 C3 -3.7210 -2.5410 -0.0030 C.ar 1 UNK -0.0029 7 C4 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0218 8 C5 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0029 9 C6 -1.2880 -3.8040 0.5120 C.ar 1 UNK 0.0163 10 C7 -4.9720 -4.5840 0.7690 C.3 1 UNK 0.0310 11 H 1.1290 -0.2200 -0.8620 H 1 UNK 0.1273 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar @MOLECULE FDBF01415_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2629 2 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.3247 3 N -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.1715 4 C1 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0732 5 C2 -2.5230 -1.8710 -0.2460 C.ar 1 UNK 0.0080 6 C3 -3.7210 -2.5410 -0.0030 C.ar 1 UNK -0.0477 7 C4 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0295 8 C5 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0035 9 C6 -1.2880 -3.8040 0.5120 C.ar 1 UNK 0.0162 10 C7 -4.9720 -4.5840 0.7690 C.3 1 UNK 0.0304 11 H -4.6740 -2.0320 -0.2110 H 1 UNK 0.0627 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar @MOLECULE FDBF01415_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2280 -0.6430 1.5780 C.3 1 UNK 0.0002 2 C1 4.8560 -0.2010 1.1400 C.ar 1 UNK -0.0264 3 C2 4.6380 1.0890 0.6580 C.ar 1 UNK -0.0032 4 C3 3.3580 1.4770 0.2590 C.ar 1 UNK 0.0163 5 C4 2.2980 0.5740 0.3410 C.ar 1 UNK 0.0738 6 C5 2.5170 -0.7160 0.8230 C.ar 1 UNK 0.0163 7 C6 3.7960 -1.1040 1.2230 C.ar 1 UNK -0.0032 8 O -0.2750 -0.9630 0.3240 O.2 1 UNK -0.2629 9 C7 -0.1570 0.2000 -0.0450 C.2 1 UNK 0.3247 10 N 1.0190 0.9620 -0.0580 N.am 1 UNK -0.1715 11 H 6.8820 -0.8580 0.7200 H 1 UNK 0.0361 @BOND 1 1 11 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF01416_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.2656 2 C -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0013 3 C1 -2.5230 -1.8710 -0.2460 C.ar 1 UNK 0.0155 4 C2 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0571 5 C3 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0073 6 C4 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0030 7 C5 -1.2880 -3.8040 0.5120 C.ar 1 UNK -0.0002 8 C6 -4.9720 -4.5840 0.7690 C.3 1 UNK 0.0324 9 H -5.2430 -0.8290 -0.2470 H 1 UNK 0.1699 @BOND 1 1 9 1 2 1 4 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 9 6 7 ar @MOLECULE FDBF01416_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1140 -2.7740 0.3440 C.ar 1 UNK -0.0437 2 C1 -2.7950 -1.5710 0.5310 C.ar 1 UNK 0.0094 3 C2 -4.1870 -1.5360 0.4420 C.ar 1 UNK 0.0845 4 C3 -4.8970 -2.7040 0.1650 C.ar 1 UNK -0.0051 5 C4 -4.2160 -3.9070 -0.0220 C.ar 1 UNK -0.0035 6 C5 -2.8250 -3.9420 0.0670 C.ar 1 UNK -0.0086 7 C6 -6.3880 -2.6950 0.0630 C.3 1 UNK 0.0324 8 N -4.8600 -0.3090 0.6330 N.pl3 1 UNK -0.1284 9 H -1.0170 -2.8020 0.4150 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 4 7 1 9 5 6 ar @MOLECULE FDBF01416_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7970 0.2720 -1.7650 N.pl3 1 UNK -0.1290 2 C 1.0020 -0.5330 -0.6200 C.ar 1 UNK 0.0773 3 C1 2.2760 -0.6390 -0.0630 C.ar 1 UNK -0.0057 4 C2 2.4800 -1.4310 1.0670 C.ar 1 UNK -0.0030 5 C3 1.4100 -2.1180 1.6400 C.ar 1 UNK -0.0009 6 C4 0.1350 -2.0120 1.0830 C.ar 1 UNK -0.0070 7 C5 -0.0350 -1.2220 -0.0330 C.ar 1 UNK -0.0286 8 C6 3.4420 0.0850 -0.6540 C.3 1 UNK 0.0324 9 H -1.0500 -1.1560 -0.4520 H 1 UNK 0.0643 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 9 1 @MOLECULE FDBF01416_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7970 0.2720 -1.7650 N.pl3 1 UNK -0.1284 2 C 1.0020 -0.5330 -0.6200 C.ar 1 UNK 0.0848 3 C1 2.2760 -0.6390 -0.0630 C.ar 1 UNK -0.0097 4 C2 2.4800 -1.4310 1.0670 C.ar 1 UNK -0.0033 5 C3 1.4100 -2.1180 1.6400 C.ar 1 UNK -0.0002 6 C4 0.1350 -2.0120 1.0830 C.ar 1 UNK 0.0014 7 C5 -0.0350 -1.2220 -0.0330 C.ar 1 UNK 0.0177 8 C6 3.4420 0.0850 -0.6540 C.3 1 UNK 0.0015 9 H 3.5940 1.0920 -0.2380 H 1 UNK 0.0362 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF01416_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9790 -2.3990 0.0890 N.2 1 UNK -0.2029 2 N1 -4.7620 -1.0930 -0.1570 N.2 1 UNK -0.1566 3 C -3.5030 -0.6130 -0.1350 C.ar 1 UNK 0.0982 4 C1 -2.4100 -1.4750 0.0100 C.ar 1 UNK 0.0206 5 C2 -1.1120 -0.9610 0.0570 C.ar 1 UNK 0.0016 6 C3 -0.9020 0.4200 -0.0130 C.ar 1 UNK -0.0002 7 C4 -1.9920 1.2780 -0.1860 C.ar 1 UNK -0.0027 8 C5 -3.2880 0.7630 -0.2570 C.ar 1 UNK -0.0025 9 C6 -4.4640 1.7120 -0.4680 C.3 1 UNK 0.0327 10 H -6.0020 -2.8020 0.1280 H 1 UNK 0.2119 @BOND 1 1 2 2 2 1 10 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 @MOLECULE FDBF01417_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.2323 2 N1 -4.3750 0.3580 0.1040 N.ar 1 UNK -0.2111 3 C -5.3270 -0.5340 -0.2410 C.ar 1 UNK 0.2330 4 N2 -6.6080 -0.2580 -0.5600 N.ar 1 UNK -0.2111 5 C1 -6.9400 1.0500 -0.5210 C.ar 1 UNK 0.1035 6 C2 -6.0570 2.0550 -0.1840 C.ar 1 UNK 0.0414 7 C3 -4.7750 1.6460 0.1230 C.ar 1 UNK 0.1035 8 H -3.9920 -2.3970 -0.0620 H 1 UNK 0.1730 @BOND 1 1 3 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01417_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2630 1.2330 -0.1280 N.ar 1 UNK -0.2196 2 C -4.4910 1.0270 0.3910 C.ar 1 UNK 0.2560 3 N1 -5.4020 1.9730 0.7010 N.ar 1 UNK -0.2096 4 C1 -5.0160 3.2420 0.4550 C.ar 1 UNK 0.1028 5 C2 -3.7870 3.5820 -0.0730 C.ar 1 UNK 0.0314 6 C3 -2.9430 2.5250 -0.3480 C.ar 1 UNK 0.0412 7 N2 -4.8600 -0.3090 0.6330 N.pl3 1 UNK -0.0861 8 H -1.9420 2.6920 -0.7720 H 1 UNK 0.0837 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 1 @MOLECULE FDBF01418_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.3750 0.3580 0.1040 N.ar 1 UNK -0.2347 2 C -5.3270 -0.5340 -0.2410 C.ar 1 UNK 0.1174 3 N1 -6.6080 -0.2580 -0.5600 N.ar 1 UNK -0.2332 4 C1 -6.9400 1.0500 -0.5210 C.ar 1 UNK 0.1014 5 C2 -6.0570 2.0550 -0.1840 C.ar 1 UNK 0.0398 6 C3 -4.7750 1.6460 0.1230 C.ar 1 UNK 0.0853 7 N2 -2.8520 4.8340 0.2990 N.ar 1 UNK -0.2423 8 C4 -3.7740 3.8930 -0.0050 C.ar 1 UNK 0.1003 9 C5 -3.7560 2.5990 0.4910 C.ar 1 UNK 0.0369 10 C6 -2.7240 2.2490 1.3560 C.ar 1 UNK 0.0046 11 C7 -1.7570 3.1890 1.6920 C.ar 1 UNK 0.0207 12 C8 -1.8650 4.4560 1.1420 C.ar 1 UNK 0.0989 13 H -5.0280 -1.5920 -0.2640 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 9 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01419_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.1780 2 N1 -4.3750 0.3580 0.1040 N.ar 1 UNK -0.2206 3 C -5.3270 -0.5340 -0.2410 C.ar 1 UNK 0.2403 4 N2 -6.6080 -0.2580 -0.5600 N.ar 1 UNK -0.2106 5 C1 -6.9400 1.0500 -0.5210 C.ar 1 UNK 0.1028 6 C2 -6.0570 2.0550 -0.1840 C.ar 1 UNK 0.0314 7 C3 -4.7750 1.6460 0.1230 C.ar 1 UNK 0.0412 8 C4 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0013 9 C5 -2.5230 -1.8710 -0.2460 C.ar 1 UNK 0.0163 10 C6 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0696 11 C7 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0065 12 C8 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0030 13 C9 -1.2880 -3.8040 0.5120 C.ar 1 UNK -0.0002 14 C10 -4.9720 -4.5840 0.7690 C.3 1 UNK 0.0324 15 H -3.9980 2.3720 0.4040 H 1 UNK 0.0837 @BOND 1 1 3 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 15 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 14 1 16 12 13 ar @MOLECULE FDBF01419_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.1780 2 N1 -4.3750 0.3580 0.1040 N.ar 1 UNK -0.2106 3 C -5.3270 -0.5340 -0.2410 C.ar 1 UNK 0.2409 4 N2 -6.6080 -0.2580 -0.5600 N.ar 1 UNK -0.2106 5 C1 -6.9400 1.0500 -0.5210 C.ar 1 UNK 0.1035 6 C2 -6.0570 2.0550 -0.1840 C.ar 1 UNK 0.0414 7 C3 -4.7750 1.6460 0.1230 C.ar 1 UNK 0.1035 8 C4 -1.3240 -2.5130 0.0150 C.ar 1 UNK -0.0438 9 C5 -2.5230 -1.8710 -0.2460 C.ar 1 UNK 0.0080 10 C6 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0690 11 C7 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0065 12 C8 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0036 13 C9 -1.2880 -3.8040 0.5120 C.ar 1 UNK -0.0086 14 C10 -4.9720 -4.5840 0.7690 C.3 1 UNK 0.0324 15 H -0.3790 -1.9840 -0.1770 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 15 1 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 14 1 16 12 13 ar @MOLECULE FDBF01420_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2686 2 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2614 3 N -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.2301 4 C1 4.1040 0.6760 -1.2350 C.ar 1 UNK -0.0218 5 C2 3.7830 -0.6720 -1.3050 C.ar 1 UNK -0.0041 6 C3 2.4570 -1.0710 -1.1390 C.ar 1 UNK 0.0042 7 C4 1.4650 -0.1180 -0.9050 C.ar 1 UNK 0.0548 8 C5 1.8000 1.2340 -0.8360 C.ar 1 UNK 0.0042 9 C6 3.1260 1.6330 -1.0020 C.ar 1 UNK -0.0041 10 C7 5.5350 1.1080 -1.4150 C.3 1 UNK 0.0310 11 H -1.0520 -2.3610 -0.0400 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 11 1 5 4 10 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF01420_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2667 2 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2842 3 N -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.0837 4 C1 4.1040 0.6760 -1.2350 C.ar 1 UNK -0.0264 5 C2 3.7830 -0.6720 -1.3050 C.ar 1 UNK -0.0044 6 C3 2.4570 -1.0710 -1.1390 C.ar 1 UNK 0.0043 7 C4 1.4650 -0.1180 -0.9050 C.ar 1 UNK 0.0566 8 C5 1.8000 1.2340 -0.8360 C.ar 1 UNK 0.0043 9 C6 3.1260 1.6330 -1.0020 C.ar 1 UNK -0.0044 10 C7 5.5350 1.1080 -1.4150 C.3 1 UNK 0.0002 11 H 6.2290 0.4740 -0.8430 H 1 UNK 0.0361 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 4 10 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF01420_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3410 -1.8650 -0.5840 C.ar 1 UNK -0.0218 2 C1 5.4070 -0.8300 -0.4890 C.ar 1 UNK -0.0041 3 C2 5.8420 0.4960 -0.4120 C.ar 1 UNK 0.0042 4 C3 7.2090 0.7890 -0.4350 C.ar 1 UNK 0.0548 5 C4 8.1390 -0.2490 -0.5360 C.ar 1 UNK 0.0042 6 C5 7.7070 -1.5750 -0.6120 C.ar 1 UNK -0.0041 7 C6 5.8700 -3.3120 -0.6590 C.3 1 UNK 0.0310 8 O 6.8550 3.1110 -0.2630 O.2 1 UNK -0.2686 9 C7 7.6860 2.2210 -0.3510 C.2 1 UNK 0.2614 10 N 9.0110 2.4660 -0.3770 N.am 1 UNK -0.2301 11 H 9.3650 3.5060 -0.3180 H 1 UNK 0.1731 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 8 9 2 10 9 10 am 11 10 11 1 @MOLECULE FDBF01420_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.5430 -4.9150 -0.5670 C.ar 1 UNK 0.0560 2 C1 19.9180 -3.6660 -0.5090 C.ar 1 UNK -0.0040 3 C2 20.6460 -2.4930 -0.7320 C.ar 1 UNK -0.0489 4 C3 22.0100 -2.5800 -1.0260 C.ar 1 UNK -0.0296 5 C4 22.6390 -3.8250 -1.0960 C.ar 1 UNK -0.0047 6 C5 21.9060 -4.9920 -0.8660 C.ar 1 UNK 0.0043 7 C6 22.8240 -1.3130 -1.2730 C.3 1 UNK 0.0304 8 O 18.5630 -6.0630 -0.0590 O.2 1 UNK -0.2667 9 C7 19.7530 -6.1760 -0.3060 C.2 1 UNK 0.2841 10 N 20.4030 -7.3600 -0.3540 N.am 1 UNK -0.0837 11 H 20.1660 -1.5050 -0.6760 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 7 1 8 4 5 ar 9 5 6 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF01420_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1140 -2.7740 0.3440 C.ar 1 UNK 0.0560 2 C1 -2.7950 -1.5710 0.5310 C.ar 1 UNK -0.0040 3 C2 -4.1870 -1.5360 0.4420 C.ar 1 UNK -0.0489 4 C3 -4.8970 -2.7040 0.1650 C.ar 1 UNK -0.0296 5 C4 -4.2160 -3.9070 -0.0220 C.ar 1 UNK -0.0047 6 C5 -2.8250 -3.9420 0.0670 C.ar 1 UNK 0.0043 7 C6 -6.3880 -2.6950 0.0630 C.3 1 UNK 0.0304 8 O -0.1060 -3.8750 0.7520 O.2 1 UNK -0.2667 9 C7 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.2841 10 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.0837 11 H -4.7110 -0.5800 0.5910 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 4 7 1 9 5 6 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF01421_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.2656 2 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2629 3 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.3247 4 N1 -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.1715 5 C1 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0751 6 C2 -2.5230 -1.8710 -0.2460 C.ar 1 UNK 0.0321 7 C3 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0584 8 C4 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0072 9 C5 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0017 10 C6 -1.2880 -3.8040 0.5120 C.ar 1 UNK 0.0164 11 C7 -4.9720 -4.5840 0.7690 C.3 1 UNK 0.0324 12 H -5.2430 -0.8290 -0.2470 H 1 UNK 0.1699 @BOND 1 1 12 1 2 1 7 1 3 2 3 2 4 3 4 am 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar @MOLECULE FDBF01421_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.1283 2 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2774 3 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2237 4 N1 -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.1825 5 C1 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0744 6 C2 -2.5230 -1.8710 -0.2460 C.ar 1 UNK 0.0343 7 C3 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0864 8 C4 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0050 9 C5 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0016 10 C6 -1.2880 -3.8040 0.5120 C.ar 1 UNK 0.0164 11 C7 -4.9720 -4.5840 0.7690 C.3 1 UNK 0.0324 12 H 1.1290 -0.2200 -0.8620 H 1 UNK 0.1273 @BOND 1 1 7 1 2 2 3 2 3 3 12 1 4 3 4 am 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar @MOLECULE FDBF01423_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.2656 2 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2680 3 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2690 4 N1 -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.1754 5 C1 4.1040 0.6760 -1.2350 C.ar 1 UNK 0.0000 6 C2 3.7830 -0.6720 -1.3050 C.ar 1 UNK 0.0001 7 C3 2.4570 -1.0710 -1.1390 C.ar 1 UNK 0.0046 8 C4 1.4650 -0.1180 -0.9050 C.ar 1 UNK 0.0554 9 C5 1.8000 1.2340 -0.8360 C.ar 1 UNK 0.0046 10 C6 3.1260 1.6330 -1.0020 C.ar 1 UNK 0.0001 11 C7 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0749 12 C8 -2.5230 -1.8710 -0.2460 C.ar 1 UNK 0.0321 13 C9 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0584 14 C10 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0072 15 C11 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0017 16 C12 -1.2880 -3.8040 0.5120 C.ar 1 UNK 0.0164 17 C13 -4.9720 -4.5840 0.7690 C.3 1 UNK 0.0324 18 H -5.2430 -0.8290 -0.2470 H 1 UNK 0.1699 @BOND 1 1 18 1 2 1 13 1 3 2 3 2 4 3 8 1 5 3 4 am 6 4 11 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar @MOLECULE FDBF01423_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.1283 2 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2680 3 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2690 4 N1 -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.1754 5 C1 4.1040 0.6760 -1.2350 C.ar 1 UNK -0.0451 6 C2 3.7830 -0.6720 -1.3050 C.ar 1 UNK -0.0082 7 C3 2.4570 -1.0710 -1.1390 C.ar 1 UNK 0.0040 8 C4 1.4650 -0.1180 -0.9050 C.ar 1 UNK 0.0553 9 C5 1.8000 1.2340 -0.8360 C.ar 1 UNK 0.0040 10 C6 3.1260 1.6330 -1.0020 C.ar 1 UNK -0.0082 11 C7 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0750 12 C8 -2.5230 -1.8710 -0.2460 C.ar 1 UNK 0.0343 13 C9 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0864 14 C10 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0050 15 C11 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0016 16 C12 -1.2880 -3.8040 0.5120 C.ar 1 UNK 0.0164 17 C13 -4.9720 -4.5840 0.7690 C.3 1 UNK 0.0324 18 H 5.1500 0.9920 -1.3660 H 1 UNK 0.0630 @BOND 1 1 13 1 2 2 3 2 3 3 8 1 4 3 4 am 5 4 11 1 6 5 18 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar @MOLECULE FDBF01424_H_1 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.2656 2 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2680 3 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2690 4 N1 -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.1754 5 C1 4.1040 0.6760 -1.2350 C.ar 1 UNK -0.0218 6 C2 3.7830 -0.6720 -1.3050 C.ar 1 UNK -0.0041 7 C3 2.4570 -1.0710 -1.1390 C.ar 1 UNK 0.0043 8 C4 1.4650 -0.1180 -0.9050 C.ar 1 UNK 0.0554 9 C5 1.8000 1.2340 -0.8360 C.ar 1 UNK 0.0043 10 C6 3.1260 1.6330 -1.0020 C.ar 1 UNK -0.0041 11 C7 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0749 12 C8 -2.5230 -1.8710 -0.2460 C.ar 1 UNK 0.0321 13 C9 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0584 14 C10 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0072 15 C11 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0017 16 C12 -1.2880 -3.8040 0.5120 C.ar 1 UNK 0.0164 17 C13 -4.9720 -4.5840 0.7690 C.3 1 UNK 0.0324 18 C14 5.5350 1.1080 -1.4150 C.3 1 UNK 0.0310 19 H -5.2430 -0.8290 -0.2470 H 1 UNK 0.1699 @BOND 1 1 19 1 2 1 13 1 3 2 3 2 4 3 8 1 5 3 4 am 6 4 11 1 7 5 18 1 8 5 6 ar 9 5 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 14 17 1 20 15 16 ar @MOLECULE FDBF01424_H_2 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9450 -1.8880 -0.2700 N.pl3 1 UNK -0.1283 2 O -0.8280 0.2490 -1.0420 O.2 1 UNK -0.2680 3 C 0.0830 -0.5350 -0.7300 C.2 1 UNK 0.2690 4 N1 -0.1070 -1.8330 -0.2330 N.am 1 UNK -0.1754 5 C1 4.1040 0.6760 -1.2350 C.ar 1 UNK -0.0264 6 C2 3.7830 -0.6720 -1.3050 C.ar 1 UNK -0.0044 7 C3 2.4570 -1.0710 -1.1390 C.ar 1 UNK 0.0042 8 C4 1.4650 -0.1180 -0.9050 C.ar 1 UNK 0.0554 9 C5 1.8000 1.2340 -0.8360 C.ar 1 UNK 0.0042 10 C6 3.1260 1.6330 -1.0020 C.ar 1 UNK -0.0044 11 C7 -1.3240 -2.5130 0.0150 C.ar 1 UNK 0.0750 12 C8 -2.5230 -1.8710 -0.2460 C.ar 1 UNK 0.0343 13 C9 -3.7210 -2.5410 -0.0030 C.ar 1 UNK 0.0864 14 C10 -3.7030 -3.8430 0.4980 C.ar 1 UNK -0.0050 15 C11 -2.4870 -4.4740 0.7560 C.ar 1 UNK -0.0016 16 C12 -1.2880 -3.8040 0.5120 C.ar 1 UNK 0.0164 17 C13 -4.9720 -4.5840 0.7690 C.3 1 UNK 0.0324 18 C14 5.5350 1.1080 -1.4150 C.3 1 UNK 0.0002 19 H 6.2290 0.4740 -0.8430 H 1 UNK 0.0361 @BOND 1 1 13 1 2 2 3 2 3 3 8 1 4 3 4 am 5 4 11 1 6 5 18 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 18 19 1 @MOLECULE FDBF01426_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2920 -0.9810 1.5620 N.3 1 UNK -0.2718 2 C 3.2360 -2.2540 2.2840 C.3 1 UNK 0.0896 3 C1 3.3150 0.1380 2.4940 C.3 1 UNK 0.0463 4 C2 4.4630 -0.9480 0.6830 C.3 1 UNK 0.0989 5 C3 4.3180 0.0810 -0.4060 C.ar 1 UNK -0.0061 6 C4 5.4490 0.7100 -0.9260 C.ar 1 UNK -0.0029 7 C5 5.3150 1.6640 -1.9350 C.ar 1 UNK -0.0003 8 C6 4.0500 1.9880 -2.4250 C.ar 1 UNK -0.0000 9 C7 2.9180 1.3600 -1.9040 C.ar 1 UNK -0.0003 10 C8 3.0520 0.4060 -0.8950 C.ar 1 UNK -0.0029 11 H 2.3080 0.3370 2.8880 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 3 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01426_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.3 1 UNK -0.2926 2 C 1.0840 1.2790 0.0430 C.3 1 UNK 0.0861 3 C1 -0.8490 0.4880 1.4170 C.3 1 UNK 0.0957 4 C2 -2.1100 0.6580 0.6160 C.ar 1 UNK -0.0064 5 C3 -2.4550 1.9170 0.1410 C.ar 1 UNK -0.0029 6 C4 -3.6250 2.0750 -0.6020 C.ar 1 UNK -0.0003 7 C5 -4.4400 0.9730 -0.8630 C.ar 1 UNK -0.0000 8 C6 -4.0850 -0.2870 -0.3810 C.ar 1 UNK -0.0003 9 C7 -2.9140 -0.4450 0.3620 C.ar 1 UNK -0.0029 10 H 0.5100 -0.8580 0.2740 H 1 UNK 0.1236 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01426_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.1146 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0634 3 C2 -1.6860 -1.1900 -0.6240 C.ar 1 UNK -0.0048 4 C3 -0.9670 -2.1800 0.0320 C.ar 1 UNK -0.0029 5 C4 -1.6210 -3.3350 0.4600 C.ar 1 UNK -0.0003 6 C5 -2.9870 -3.4890 0.2270 C.ar 1 UNK -0.0000 7 C6 -3.7000 -2.4890 -0.4340 C.ar 1 UNK -0.0003 8 C7 -3.0460 -1.3330 -0.8620 C.ar 1 UNK -0.0029 9 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2178 10 H -2.3730 2.2670 1.0290 H 1 UNK 0.0510 @BOND 1 1 3 1 2 1 9 1 3 2 9 1 4 2 10 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF01426_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1150 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0048 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0035 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0086 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0451 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0086 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0035 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2118 9 C7 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1079 10 H 7.5770 5.1220 0.5730 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 8 9 1 @MOLECULE FDBF01426_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4860 0.9270 -0.6260 N.3 1 UNK -0.2718 2 C -0.2230 1.6650 0.6170 C.3 1 UNK 0.0896 3 C1 0.6130 1.1450 -1.5750 C.3 1 UNK 0.0989 4 C2 -1.7540 1.3130 -1.2000 C.3 1 UNK 0.0463 5 C3 4.3180 -0.2200 0.0780 C.ar 1 UNK -0.0000 6 C4 3.1730 -1.0090 0.1870 C.ar 1 UNK -0.0003 7 C5 1.9650 -0.5640 -0.3510 C.ar 1 UNK -0.0029 8 C6 1.9140 0.6660 -0.9940 C.ar 1 UNK -0.0061 9 C7 3.0490 1.4590 -1.1090 C.ar 1 UNK -0.0029 10 C8 4.2560 1.0140 -0.5700 C.ar 1 UNK -0.0003 11 H -2.5780 1.1060 -0.5010 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 3 8 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01426_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4860 0.9270 -0.6260 N.3 1 UNK -0.2665 2 C -0.2230 1.6650 0.6170 C.3 1 UNK 0.0899 3 C1 0.6130 1.1450 -1.5750 C.3 1 UNK 0.0992 4 C2 -1.7540 1.3130 -1.2000 C.3 1 UNK 0.0899 5 C3 4.3180 -0.2200 0.0780 C.ar 1 UNK -0.0451 6 C4 3.1730 -1.0090 0.1870 C.ar 1 UNK -0.0086 7 C5 1.9650 -0.5640 -0.3510 C.ar 1 UNK -0.0035 8 C6 1.9140 0.6660 -0.9940 C.ar 1 UNK -0.0062 9 C7 3.0490 1.4590 -1.1090 C.ar 1 UNK -0.0035 10 C8 4.2560 1.0140 -0.5700 C.ar 1 UNK -0.0086 11 H 5.2700 -0.5710 0.5020 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 3 8 1 5 5 10 ar 6 5 6 ar 7 5 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01426_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2850 -1.6160 -0.0130 N.3 1 UNK -0.2715 2 C 4.5570 -1.5200 -1.4420 C.3 1 UNK 0.0896 3 C1 5.3850 -1.0640 0.7670 C.3 1 UNK 0.0896 4 C2 3.0320 -0.9040 0.3090 C.3 1 UNK 0.0579 5 C3 3.1020 0.6020 0.0060 C.ar 1 UNK -0.0118 6 C4 2.7390 1.0770 -1.2550 C.ar 1 UNK -0.0033 7 C5 2.8020 2.4430 -1.5300 C.ar 1 UNK -0.0003 8 C6 3.2270 3.3340 -0.5440 C.ar 1 UNK -0.0000 9 C7 3.5890 2.8600 0.7160 C.ar 1 UNK -0.0003 10 C8 3.5260 1.4940 0.9910 C.ar 1 UNK -0.0033 11 H 2.8180 -1.0740 1.3750 H 1 UNK 0.0532 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 5 1 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01426_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 12.8120 -4.6470 3.4730 N.3 1 UNK -0.2178 2 C 14.0530 -3.9190 3.0320 C.3 1 UNK 0.0634 3 C1 11.3830 -3.9490 5.3590 C.ar 1 UNK -0.0048 4 C2 11.5170 -2.7640 6.0950 C.ar 1 UNK -0.0029 5 C3 10.4560 -1.8540 6.1430 C.ar 1 UNK -0.0003 6 C4 9.2730 -2.0750 5.3650 C.ar 1 UNK -0.0000 7 C5 9.0680 -3.4000 4.8840 C.ar 1 UNK -0.0003 8 C6 10.1300 -4.2970 4.8280 C.ar 1 UNK -0.0029 9 C7 12.5740 -4.7680 4.9760 C.3 1 UNK 0.1146 10 H 13.8890 -2.8700 2.7410 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 9 1 3 2 10 1 4 3 8 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF01429_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5030 -0.2520 0.7670 C.1 1 UNK -0.0961 2 C1 1.4630 0.1600 0.3300 C.1 1 UNK -0.1185 3 C2 3.7500 -0.7470 1.2910 C.3 1 UNK 0.0639 4 C3 5.0240 -0.3270 0.6270 C.3 1 UNK 0.0139 5 C4 4.5280 -1.7350 0.4800 C.3 1 UNK 0.0139 6 H 0.5100 0.5370 -0.0700 H 1 UNK 0.1228 @BOND 1 1 2 3 2 1 3 1 3 2 6 1 4 3 5 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF01430_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.8520 -4.1700 -0.4700 Cl 1 UNK -0.0823 2 C -1.9570 -2.5090 -0.0320 C.ar 1 UNK 0.0576 3 C1 -0.8810 -1.6530 -0.2760 C.ar 1 UNK 0.0124 4 C2 -0.9490 -0.2940 0.0770 C.ar 1 UNK 0.0379 5 C3 0.1840 0.6660 -0.2070 C.3 1 UNK 0.1931 6 O -0.0150 1.9860 0.3760 O.3 1 UNK -0.4277 7 C4 -1.1970 2.4430 0.8810 C.2 1 UNK 0.4261 8 O1 -1.3190 3.6190 1.2220 O.2 1 UNK -0.2242 9 N -2.2210 1.5290 1.0160 N.am 1 UNK -0.1426 10 C5 -2.1190 0.1810 0.6660 C.ar 1 UNK 0.0766 11 C6 -3.2030 -0.6710 0.9060 C.ar 1 UNK 0.0174 12 C7 -3.1180 -2.0170 0.5590 C.ar 1 UNK 0.0127 13 C8 2.5030 -0.2520 0.7670 C.1 1 UNK -0.0107 14 C9 1.4630 0.1600 0.3300 C.1 1 UNK -0.0393 15 H 0.2780 0.8310 -1.2910 H 1 UNK 0.0929 @BOND 1 1 2 1 2 2 3 ar 3 2 12 ar 4 3 4 ar 5 4 5 1 6 4 10 ar 7 5 15 1 8 5 14 1 9 5 6 1 10 6 7 1 11 7 9 am 12 7 8 2 13 9 10 1 14 10 11 ar 15 11 12 ar 16 13 14 3 @MOLECULE FDBF01430_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.8520 -4.1700 -0.4700 Cl 1 UNK -0.0823 2 C -1.9570 -2.5090 -0.0320 C.ar 1 UNK 0.0576 3 C1 -0.8810 -1.6530 -0.2760 C.ar 1 UNK 0.0129 4 C2 -0.9490 -0.2940 0.0770 C.ar 1 UNK 0.0464 5 C3 0.1840 0.6660 -0.2070 C.3 1 UNK 0.2575 6 O -0.0150 1.9860 0.3760 O.3 1 UNK -0.4194 7 C4 -1.1970 2.4430 0.8810 C.2 1 UNK 0.4265 8 O1 -1.3190 3.6190 1.2220 O.2 1 UNK -0.2241 9 N -2.2210 1.5290 1.0160 N.am 1 UNK -0.1426 10 C5 -2.1190 0.1810 0.6660 C.ar 1 UNK 0.0771 11 C6 -3.2030 -0.6710 0.9060 C.ar 1 UNK 0.0174 12 C7 -3.1180 -2.0170 0.5590 C.ar 1 UNK 0.0127 13 C8 2.5030 -0.2520 0.7670 C.1 1 UNK -0.1148 14 C9 1.4630 0.1600 0.3300 C.1 1 UNK -0.0478 15 H 3.4550 -0.6300 1.1670 H 1 UNK 0.1229 @BOND 1 1 2 1 2 2 3 ar 3 2 12 ar 4 3 4 ar 5 4 5 1 6 4 10 ar 7 5 14 1 8 5 6 1 9 6 7 1 10 7 9 am 11 7 8 2 12 9 10 1 13 10 11 ar 14 11 12 ar 15 13 14 3 16 13 15 1 @MOLECULE FDBF01431_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.6250 -0.2560 -2.3270 F 1 UNK -0.1665 2 C 0.3160 0.8970 -1.7190 C.3 1 UNK 0.4309 3 F1 -0.8430 1.3560 -2.2090 F 1 UNK -0.1665 4 F2 1.2810 1.7930 -1.9570 F 1 UNK -0.1665 5 Cl -1.8520 -4.1700 -0.4700 Cl 1 UNK -0.0823 6 C1 -1.9570 -2.5090 -0.0320 C.ar 1 UNK 0.0575 7 C2 -0.8810 -1.6530 -0.2760 C.ar 1 UNK 0.0117 8 C3 -0.9490 -0.2940 0.0770 C.ar 1 UNK 0.0345 9 C4 0.1840 0.6660 -0.2070 C.3 1 UNK 0.2262 10 O -0.0150 1.9860 0.3760 O.3 1 UNK -0.4317 11 C5 -1.1970 2.4430 0.8810 C.2 1 UNK 0.4255 12 O1 -1.3190 3.6190 1.2220 O.2 1 UNK -0.2242 13 N -2.2210 1.5290 1.0160 N.am 1 UNK -0.1427 14 C6 -2.1190 0.1810 0.6660 C.ar 1 UNK 0.0760 15 C7 -3.2030 -0.6710 0.9060 C.ar 1 UNK 0.0174 16 C8 -3.1180 -2.0170 0.5590 C.ar 1 UNK 0.0127 17 H 1.1370 0.2890 0.1930 H 1 UNK 0.0879 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 9 1 5 5 6 1 6 6 7 ar 7 6 16 ar 8 7 8 ar 9 8 9 1 10 8 14 ar 11 9 17 1 12 9 10 1 13 10 11 1 14 11 13 am 15 11 12 2 16 13 14 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01432_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.8520 -4.1700 -0.4700 Cl 1 UNK -0.0823 2 C -1.9570 -2.5090 -0.0320 C.ar 1 UNK 0.0575 3 C1 -0.8810 -1.6530 -0.2760 C.ar 1 UNK 0.0116 4 C2 -0.9490 -0.2940 0.0770 C.ar 1 UNK 0.0297 5 C3 0.1840 0.6660 -0.2070 C.3 1 UNK 0.1730 6 O -0.0150 1.9860 0.3760 O.3 1 UNK -0.4367 7 C4 -1.1970 2.4430 0.8810 C.2 1 UNK 0.4253 8 O1 -1.3190 3.6190 1.2220 O.2 1 UNK -0.2242 9 N -2.2210 1.5290 1.0160 N.am 1 UNK -0.1427 10 C5 -2.1190 0.1810 0.6660 C.ar 1 UNK 0.0758 11 C6 -3.2030 -0.6710 0.9060 C.ar 1 UNK 0.0174 12 C7 -3.1180 -2.0170 0.5590 C.ar 1 UNK 0.0127 13 H 1.1370 0.2890 0.1930 H 1 UNK 0.0828 @BOND 1 1 2 1 2 2 3 ar 3 2 12 ar 4 3 4 ar 5 4 5 1 6 4 10 ar 7 5 13 1 8 5 6 1 9 6 7 1 10 7 9 am 11 7 8 2 12 9 10 1 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01433_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3140 1.3210 -1.0790 N.ar 1 UNK -0.2520 2 C 1.7200 0.1900 -0.4500 C.ar 1 UNK 0.0431 3 C1 2.9450 0.0720 0.1950 C.ar 1 UNK 0.0895 4 C2 3.7980 1.1700 0.1950 C.ar 1 UNK 0.0091 5 C3 3.4100 2.3440 -0.4420 C.ar 1 UNK 0.0208 6 C4 2.1700 2.3680 -1.0590 C.ar 1 UNK 0.0981 7 H 1.0420 -0.6760 -0.4550 H 1 UNK 0.0838 8 O 4.7110 -1.3200 0.8490 O.co2 1 UNK -0.2405 9 C5 3.3610 -1.1530 0.8650 C.2 1 UNK 0.3886 10 O1 2.6020 -1.9690 1.3960 O.co2 1 UNK -0.2405 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 8 9 ar 10 9 10 ar @MOLECULE FDBF01434_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.3990 -0.5470 1.8140 F 1 UNK -0.2322 2 C -2.1090 -1.2060 0.8610 C.3 1 UNK 0.2164 3 C1 -1.3650 -1.1730 -0.4650 C.3 1 UNK 0.1290 4 O -1.7050 0.0700 -1.1030 O.3 1 UNK -0.3546 5 C2 -2.8800 0.6160 -0.4690 C.3 1 UNK 0.1806 6 C3 -3.3550 -0.4100 0.5560 C.3 1 UNK 0.2158 7 O1 -4.3420 -1.2610 -0.0170 O.3 1 UNK -0.2174 8 O2 -2.0580 2.8250 -0.8620 O.3 1 UNK -0.2176 9 C4 -2.4930 1.9470 0.1610 C.3 1 UNK 0.2141 10 H -0.2730 -1.2770 -0.3860 H 1 UNK 0.0657 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 10 1 6 4 5 1 7 5 9 1 8 5 6 1 9 6 7 1 10 8 9 1 @MOLECULE FDBF01435_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.3990 -0.5470 1.8140 F 1 UNK -0.2322 2 C -2.1090 -1.2060 0.8610 C.3 1 UNK 0.2164 3 C1 -1.3650 -1.1730 -0.4650 C.3 1 UNK 0.1290 4 O -1.7050 0.0700 -1.1030 O.3 1 UNK -0.3547 5 C2 -2.8800 0.6160 -0.4690 C.3 1 UNK 0.1774 6 C3 -3.3550 -0.4100 0.5560 C.3 1 UNK 0.2157 7 O1 -4.3420 -1.2610 -0.0170 O.3 1 UNK -0.2174 8 H -0.2730 -1.2770 -0.3860 H 1 UNK 0.0657 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01435_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.3990 -0.5470 1.8140 F 1 UNK -0.2318 2 C -2.1090 -1.2060 0.8610 C.3 1 UNK 0.2225 3 C1 -1.3650 -1.1730 -0.4650 C.3 1 UNK 0.1795 4 O -1.7050 0.0700 -1.1030 O.3 1 UNK -0.3547 5 C2 -2.8800 0.6160 -0.4690 C.3 1 UNK 0.1271 6 C3 -3.3550 -0.4100 0.5560 C.3 1 UNK 0.2097 7 O1 -4.3420 -1.2610 -0.0170 O.3 1 UNK -0.2178 8 H -2.6000 1.5780 -0.0140 H 1 UNK 0.0655 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 5 8 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01436_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6070 -0.5030 -0.4070 C.ar 1 UNK -0.0493 2 C1 -1.3930 0.6490 -0.3990 C.ar 1 UNK -0.0335 3 C2 -2.6340 0.6410 0.2380 C.ar 1 UNK -0.0264 4 C3 -3.0890 -0.5190 0.8660 C.ar 1 UNK -0.0046 5 C4 -2.3030 -1.6710 0.8570 C.ar 1 UNK -0.0010 6 C5 -1.0620 -1.6630 0.2200 C.ar 1 UNK -0.0087 7 C6 -3.4950 1.8620 0.2630 C.3 1 UNK 0.0307 8 C7 -0.9050 1.8920 -1.0710 C.3 1 UNK 0.0301 9 H 0.3740 -0.5170 -0.9050 H 1 UNK 0.0627 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 8 1 5 2 3 ar 6 3 7 1 7 3 4 ar 8 4 5 ar 9 5 6 ar @MOLECULE FDBF01436_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4200 0.2970 0.5080 C.3 1 UNK -0.0002 2 C1 -0.2780 -1.1180 -0.0180 C.ar 1 UNK -0.0304 3 C2 0.0470 -2.1510 0.8430 C.ar 1 UNK -0.0261 4 C3 0.1720 -3.4440 0.3370 C.ar 1 UNK -0.0046 5 C4 -0.0300 -3.6840 -1.0230 C.ar 1 UNK -0.0003 6 C5 -0.3570 -2.6310 -1.8760 C.ar 1 UNK -0.0004 7 C6 -0.4820 -1.3370 -1.3700 C.ar 1 UNK -0.0049 8 C7 0.2690 -1.9180 2.3010 C.3 1 UNK 0.0307 9 H 0.3510 0.9650 0.0960 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF01436_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.1590 -2.4870 -0.0090 C.ar 1 UNK -0.0454 2 C1 10.4860 -3.7100 0.0530 C.ar 1 UNK -0.0087 3 C2 11.2010 -4.9090 -0.0040 C.ar 1 UNK -0.0052 4 C3 12.5940 -4.8880 -0.1240 C.ar 1 UNK -0.0258 5 C4 13.2700 -3.6660 -0.1850 C.ar 1 UNK -0.0264 6 C5 12.5510 -2.4690 -0.1280 C.ar 1 UNK -0.0129 7 C6 14.7890 -3.6220 -0.3150 C.3 1 UNK 0.0307 8 C7 13.3600 -6.2060 -0.1850 C.3 1 UNK 0.0307 9 H 10.5940 -1.5440 0.0370 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 7 1 9 5 6 ar @MOLECULE FDBF01437_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3630 1.1350 1.0720 O.3 1 UNK -0.5055 2 Cl -4.6630 -1.4160 -0.5730 Cl 1 UNK -0.0822 3 C -3.1890 -0.6690 -0.0920 C.ar 1 UNK 0.0579 4 C1 -2.0860 -1.4530 0.2420 C.ar 1 UNK 0.0145 5 C2 -0.8920 -0.8470 0.6330 C.ar 1 UNK 0.0375 6 C3 -0.8100 0.5390 0.6880 C.ar 1 UNK 0.1337 7 C4 -1.9060 1.3280 0.3570 C.ar 1 UNK 0.0375 8 C5 -3.0990 0.7220 -0.0350 C.ar 1 UNK 0.0145 9 H 1.0840 1.3700 0.2750 H 1 UNK 0.2922 @BOND 1 1 9 1 2 1 6 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01437_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6070 -0.7000 0.3760 O.3 1 UNK -0.5055 2 Cl -5.0720 0.6030 -0.3520 Cl 1 UNK -0.0822 3 C -3.4080 0.2210 -0.1390 C.ar 1 UNK 0.0579 4 C1 -2.5380 1.1710 0.3970 C.ar 1 UNK 0.0145 5 C2 -1.1890 0.8610 0.5700 C.ar 1 UNK 0.0375 6 C3 -0.7180 -0.3960 0.2060 C.ar 1 UNK 0.1337 7 C4 -1.5800 -1.3470 -0.3300 C.ar 1 UNK 0.0375 8 C5 -2.9290 -1.0370 -0.5030 C.ar 1 UNK 0.0145 9 H 1.3190 0.1350 0.3020 H 1 UNK 0.2922 @BOND 1 1 6 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01437_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.7100 2.8900 -0.6560 Cl 1 UNK -0.0823 2 C 4.2650 1.2690 -0.2870 C.ar 1 UNK 0.0573 3 C1 2.9290 0.8760 -0.3680 C.ar 1 UNK 0.0062 4 C2 2.5700 -0.4380 -0.0680 C.ar 1 UNK -0.0051 5 C3 3.5460 -1.3590 0.3130 C.ar 1 UNK 0.1880 6 O 3.2150 -2.6470 0.6110 O.3 1 UNK -0.2872 7 C4 4.8820 -0.9660 0.3930 C.ar 1 UNK 0.0423 8 C5 5.2420 0.3480 0.0930 C.ar 1 UNK 0.0146 9 H 1.5120 -0.7330 -0.1350 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 7 ar 8 5 6 1 9 7 8 ar @MOLECULE FDBF01439_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3630 1.1350 1.0720 O.3 1 UNK -0.4863 2 Cl -4.6630 -1.4160 -0.5730 Cl 1 UNK -0.0822 3 C -3.1890 -0.6690 -0.0920 C.ar 1 UNK 0.0579 4 C1 -2.0860 -1.4530 0.2420 C.ar 1 UNK 0.0145 5 C2 -0.8920 -0.8470 0.6330 C.ar 1 UNK 0.0377 6 C3 -0.8100 0.5390 0.6880 C.ar 1 UNK 0.1378 7 C4 -1.9060 1.3280 0.3570 C.ar 1 UNK 0.0377 8 C5 -3.0990 0.7220 -0.0350 C.ar 1 UNK 0.0145 9 C6 1.2950 1.4380 0.0420 C.3 1 UNK 0.1154 10 C7 0.6330 2.4170 -0.9270 C.3 1 UNK 0.0392 11 C8 2.5270 2.0610 0.6890 C.3 1 UNK 0.0392 12 H 1.5920 0.5160 -0.4790 H 1 UNK 0.0745 @BOND 1 1 9 1 2 1 6 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 11 9 12 1 12 9 11 1 @MOLECULE FDBF01443_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7510 -0.1400 0.7080 N.ar 1 UNK -0.3160 2 C -3.1900 -1.3030 0.2710 C.ar 1 UNK 0.0978 3 N1 -3.8970 -1.8780 -0.6690 N.ar 1 UNK -0.2351 4 C1 -4.9770 -1.0460 -0.8550 C.ar 1 UNK 0.0980 5 C2 -4.9080 0.0520 -0.0020 C.ar 1 UNK 0.0784 6 C3 -5.8710 1.0620 0.0280 C.ar 1 UNK 0.0187 7 C4 -6.9470 0.9320 -0.8570 C.ar 1 UNK 0.0016 8 C5 -7.0430 -0.1590 -1.7250 C.ar 1 UNK 0.0016 9 C6 -6.0650 -1.1600 -1.7380 C.ar 1 UNK 0.0206 10 C7 -3.2370 0.7430 1.7320 C.3 1 UNK 0.1313 11 H -2.2440 -1.6450 0.7180 H 1 UNK 0.1029 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar @MOLECULE FDBF01443_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7510 -0.1400 0.7080 N.ar 1 UNK -0.3134 2 C -3.1900 -1.3030 0.2710 C.ar 1 UNK 0.1782 3 N1 -3.8970 -1.8780 -0.6690 N.ar 1 UNK -0.2239 4 C1 -4.9770 -1.0460 -0.8550 C.ar 1 UNK 0.0988 5 C2 -4.9080 0.0520 -0.0020 C.ar 1 UNK 0.0786 6 C3 -5.8710 1.0620 0.0280 C.ar 1 UNK 0.0188 7 C4 -6.9470 0.9320 -0.8570 C.ar 1 UNK 0.0016 8 C5 -7.0430 -0.1590 -1.7250 C.ar 1 UNK 0.0016 9 C6 -6.0650 -1.1600 -1.7380 C.ar 1 UNK 0.0206 10 C7 -3.2370 0.7430 1.7320 C.3 1 UNK 0.0820 11 H -2.5720 1.5080 1.3060 H 1 UNK 0.0571 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF01443_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1786 2 N -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2240 3 C1 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0982 4 C2 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0789 5 N1 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3070 6 C3 0.1530 5.9580 1.9810 C.3 1 UNK 0.1320 7 C4 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0181 8 C5 3.5860 3.1480 1.3370 C.ar 1 UNK -0.0068 9 C6 3.1890 1.8200 1.1210 C.ar 1 UNK -0.0435 10 C7 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0123 11 H 3.9280 1.0180 0.9750 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 10 ar 5 3 4 ar 6 4 7 ar 7 4 5 ar 8 5 6 1 9 7 8 ar 10 8 9 ar 11 9 11 1 12 9 10 ar @MOLECULE FDBF01443_H_4 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3075 2 C 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0711 3 C1 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0982 4 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2240 5 C2 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.1786 6 C3 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0206 7 C4 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0010 8 C5 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0068 9 C6 1.8890 0.9730 1.6170 C.ar 1 UNK -0.0277 10 C7 0.9700 0.8970 -1.4270 C.3 1 UNK 0.1320 11 H 1.8790 -0.0840 1.3120 H 1 UNK 0.0645 @BOND 1 1 10 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 11 1 @MOLECULE FDBF01443_H_5 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5410 3.7100 -2.1150 O.3 1 UNK -0.4795 2 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.2800 3 C 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0816 4 C1 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1017 5 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1944 6 C2 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.2975 7 C3 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0207 8 C4 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0016 9 C5 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0016 10 C6 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0188 11 C7 0.9700 0.8970 -1.4270 C.3 1 UNK 0.1350 12 H 0.3920 4.7790 -2.3290 H 1 UNK 0.2953 @BOND 1 1 12 1 2 1 6 1 3 2 11 1 4 2 6 ar 5 2 3 ar 6 3 4 ar 7 3 10 ar 8 4 5 ar 9 4 7 ar 10 5 6 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF01444_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2370 0.7430 1.7320 C.3 1 UNK 0.0002 2 F 0.1630 4.6530 -0.4450 F 1 UNK -0.2042 3 C1 -0.6470 3.7210 0.0730 C.ar 1 UNK 0.1401 4 C2 -2.0150 3.9700 0.1850 C.ar 1 UNK 0.0293 5 C3 -2.8590 3.0000 0.7250 C.ar 1 UNK -0.0023 6 C4 -2.3270 1.7900 1.1490 C.ar 1 UNK -0.0263 7 C5 -0.9670 1.5320 1.0420 C.ar 1 UNK -0.0023 8 C6 -0.1230 2.5020 0.5020 C.ar 1 UNK 0.0293 9 H -3.6280 0.0720 0.9540 H 1 UNK 0.0361 @BOND 1 1 9 1 2 1 6 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01444_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5940 0.2000 1.0040 C.3 1 UNK 0.0002 2 F -3.0090 4.7200 -2.2840 F 1 UNK -0.2042 3 C1 -3.1480 3.6430 -1.5000 C.ar 1 UNK 0.1401 4 C2 -3.4200 3.7990 -0.1410 C.ar 1 UNK 0.0293 5 C3 -3.5650 2.6780 0.6750 C.ar 1 UNK -0.0023 6 C4 -3.4350 1.4250 0.1130 C.ar 1 UNK -0.0263 7 C5 -3.1660 1.2420 -1.2270 C.ar 1 UNK -0.0023 8 C6 -3.0210 2.3640 -2.0430 C.ar 1 UNK 0.0293 9 H -4.1370 -0.6030 0.4840 H 1 UNK 0.0361 @BOND 1 1 6 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01444_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8400 -1.6790 0.4350 C.3 1 UNK 0.0310 2 F 1.8510 -3.9590 -1.6640 F 1 UNK -0.2048 3 C1 0.7370 -3.4140 -1.1550 C.ar 1 UNK 0.1323 4 C2 0.7730 -2.7150 0.0480 C.ar 1 UNK -0.0178 5 C3 -0.3880 -2.1500 0.5690 C.ar 1 UNK -0.0104 6 C4 -1.5940 -2.2850 -0.1180 C.ar 1 UNK -0.0223 7 C5 -1.6350 -2.9840 -1.3250 C.ar 1 UNK -0.0020 8 C6 -0.4700 -3.5490 -1.8430 C.ar 1 UNK 0.0287 9 H 1.7230 -2.6070 0.5920 H 1 UNK 0.0652 @BOND 1 1 6 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01446_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7510 -0.1400 0.7080 N.ar 1 UNK -0.2966 2 C -3.1900 -1.3030 0.2710 C.ar 1 UNK 0.2140 3 N1 -3.8970 -1.8780 -0.6690 N.ar 1 UNK -0.2126 4 C1 -4.9770 -1.0460 -0.8550 C.ar 1 UNK 0.1000 5 C2 -4.9080 0.0520 -0.0020 C.ar 1 UNK 0.0800 6 C3 -5.8710 1.0620 0.0280 C.ar 1 UNK 0.0188 7 C4 -6.9470 0.9320 -0.8570 C.ar 1 UNK 0.0016 8 C5 -7.0430 -0.1590 -1.7250 C.ar 1 UNK 0.0016 9 C6 -6.0650 -1.1600 -1.7380 C.ar 1 UNK 0.0207 10 N2 -2.0200 -1.7260 0.8240 N.pl3 1 UNK -0.2337 11 C7 -3.2370 0.7430 1.7320 C.3 1 UNK 0.1333 12 H -1.5000 -2.6510 0.5320 H 1 UNK 0.1730 @BOND 1 1 5 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 12 1 @MOLECULE FDBF01446_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7510 -0.1400 0.7080 N.ar 1 UNK -0.3014 2 C -3.1900 -1.3030 0.2710 C.ar 1 UNK 0.2376 3 N1 -3.8970 -1.8780 -0.6690 N.ar 1 UNK -0.2111 4 C1 -4.9770 -1.0460 -0.8550 C.ar 1 UNK 0.1000 5 C2 -4.9080 0.0520 -0.0020 C.ar 1 UNK 0.0796 6 C3 -5.8710 1.0620 0.0280 C.ar 1 UNK 0.0188 7 C4 -6.9470 0.9320 -0.8570 C.ar 1 UNK 0.0016 8 C5 -7.0430 -0.1590 -1.7250 C.ar 1 UNK 0.0016 9 C6 -6.0650 -1.1600 -1.7380 C.ar 1 UNK 0.0207 10 N2 -2.0200 -1.7260 0.8240 N.pl3 1 UNK -0.0878 11 C7 -3.2370 0.7430 1.7320 C.3 1 UNK 0.0833 12 H -2.5720 1.5080 1.3060 H 1 UNK 0.0571 @BOND 1 1 5 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 11 12 1 @MOLECULE FDBF01447_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7510 -0.1400 0.7080 N.ar 1 UNK -0.3137 2 C -3.1900 -1.3030 0.2710 C.ar 1 UNK 0.0980 3 N1 -3.8970 -1.8780 -0.6690 N.ar 1 UNK -0.2351 4 C1 -4.9770 -1.0460 -0.8550 C.ar 1 UNK 0.0980 5 C2 -4.9080 0.0520 -0.0020 C.ar 1 UNK 0.0786 6 C3 -5.8710 1.0620 0.0280 C.ar 1 UNK 0.0188 7 C4 -6.9470 0.9320 -0.8570 C.ar 1 UNK 0.0016 8 C5 -7.0430 -0.1590 -1.7250 C.ar 1 UNK 0.0016 9 C6 -6.0650 -1.1600 -1.7380 C.ar 1 UNK 0.0206 10 C7 -3.2370 0.7430 1.7320 C.3 1 UNK 0.1336 11 F 0.1630 4.6530 -0.4450 F 1 UNK -0.2042 12 C8 -0.6470 3.7210 0.0730 C.ar 1 UNK 0.1401 13 C9 -2.0150 3.9700 0.1850 C.ar 1 UNK 0.0294 14 C10 -2.8590 3.0000 0.7250 C.ar 1 UNK -0.0001 15 C11 -2.3270 1.7900 1.1490 C.ar 1 UNK 0.0005 16 C12 -0.9670 1.5320 1.0420 C.ar 1 UNK -0.0001 17 C13 -0.1230 2.5020 0.5020 C.ar 1 UNK 0.0294 18 H -2.2440 -1.6450 0.7180 H 1 UNK 0.1029 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 15 1 14 11 12 1 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF01452_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7510 -0.1400 0.7080 N.ar 1 UNK -0.2944 2 C -3.1900 -1.3030 0.2710 C.ar 1 UNK 0.2143 3 N1 -3.8970 -1.8780 -0.6690 N.ar 1 UNK -0.2126 4 C1 -4.9770 -1.0460 -0.8550 C.ar 1 UNK 0.1000 5 C2 -4.9080 0.0520 -0.0020 C.ar 1 UNK 0.0802 6 C3 -5.8710 1.0620 0.0280 C.ar 1 UNK 0.0188 7 C4 -6.9470 0.9320 -0.8570 C.ar 1 UNK 0.0016 8 C5 -7.0430 -0.1590 -1.7250 C.ar 1 UNK 0.0016 9 C6 -6.0650 -1.1600 -1.7380 C.ar 1 UNK 0.0207 10 C7 -3.2370 0.7430 1.7320 C.3 1 UNK 0.1355 11 F 0.1630 4.6530 -0.4450 F 1 UNK -0.2042 12 C8 -0.6470 3.7210 0.0730 C.ar 1 UNK 0.1401 13 C9 -2.0150 3.9700 0.1850 C.ar 1 UNK 0.0294 14 C10 -2.8590 3.0000 0.7250 C.ar 1 UNK -0.0001 15 C11 -2.3270 1.7900 1.1490 C.ar 1 UNK 0.0006 16 C12 -0.9670 1.5320 1.0420 C.ar 1 UNK -0.0001 17 C13 -0.1230 2.5020 0.5020 C.ar 1 UNK 0.0294 18 N2 -2.0200 -1.7260 0.8240 N.pl3 1 UNK -0.2337 19 H -1.5000 -2.6510 0.5320 H 1 UNK 0.1730 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 15 1 14 11 12 1 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 18 19 1 @MOLECULE FDBF01457_H_10 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.7670 -45.0440 1.0710 O.3 1 UNK -0.3549 2 C 16.5160 -44.9420 -0.1460 C.3 1 UNK 0.1269 3 C1 15.4600 -45.1430 -1.2560 C.3 1 UNK 0.2075 4 O1 15.9590 -45.9380 -2.3360 O.3 1 UNK -0.2181 5 C2 14.2770 -45.8390 -0.5560 C.3 1 UNK 0.2136 6 O2 13.1720 -44.9300 -0.5460 O.3 1 UNK -0.2176 7 C3 14.7960 -46.0750 0.8770 C.3 1 UNK 0.1772 8 H 17.3410 -45.6680 -0.1980 H 1 UNK 0.0655 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 5 1 7 5 6 1 8 5 7 1 @MOLECULE FDBF01457_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3820 0.9090 -0.8820 O.3 1 UNK -0.3549 2 C 0.6310 1.5820 -0.1160 C.3 1 UNK 0.1772 3 C1 0.0170 1.7960 1.2560 C.3 1 UNK 0.2136 4 O1 0.6580 2.8300 1.9710 O.3 1 UNK -0.2176 5 C2 -1.4300 2.1020 0.9180 C.3 1 UNK 0.2075 6 O2 -1.6050 3.4810 0.5970 O.3 1 UNK -0.2181 7 C3 -1.6720 1.2580 -0.3350 C.3 1 UNK 0.1269 8 H -2.2490 0.3410 -0.1440 H 1 UNK 0.0655 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 7 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF01457_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3820 0.9090 -0.8820 O.3 1 UNK -0.3549 2 C 0.6310 1.5820 -0.1160 C.3 1 UNK 0.1269 3 C1 0.0170 1.7960 1.2560 C.3 1 UNK 0.2075 4 O1 0.6580 2.8300 1.9710 O.3 1 UNK -0.2181 5 C2 -1.4300 2.1020 0.9180 C.3 1 UNK 0.2136 6 O2 -1.6050 3.4810 0.5970 O.3 1 UNK -0.2176 7 C3 -1.6720 1.2580 -0.3350 C.3 1 UNK 0.1772 8 H 1.5480 0.9750 -0.0970 H 1 UNK 0.0655 @BOND 1 1 7 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF01457_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6130 0.2040 1.0380 O.3 1 UNK -0.3549 2 C 1.1740 -1.0430 0.4710 C.3 1 UNK 0.1269 3 C1 1.9230 -1.2110 -0.8480 C.3 1 UNK 0.2075 4 O1 1.2880 -0.4890 -1.8960 O.3 1 UNK -0.2181 5 C2 3.2530 -0.5620 -0.5250 C.3 1 UNK 0.2136 6 O2 4.0670 -1.5200 0.1480 O.3 1 UNK -0.2176 7 C3 2.8810 0.5580 0.4500 C.3 1 UNK 0.1772 8 H 0.0770 -1.0710 0.4020 H 1 UNK 0.0655 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 5 1 7 5 6 1 8 5 7 1 @MOLECULE FDBF01457_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2600 -0.4650 -1.5440 O.3 1 UNK -0.3793 2 O1 0.0290 -1.6370 -2.3670 O.3 1 UNK -0.3483 3 C -0.1410 -2.2570 -1.0770 C.3 1 UNK 0.1776 4 C1 -1.5990 -2.0500 -0.6970 C.3 1 UNK 0.2104 5 O2 -2.3960 -3.0610 -1.3060 O.3 1 UNK -0.2177 6 C2 -1.8850 -0.7090 -1.3420 C.3 1 UNK 0.1728 7 C3 -1.1280 -0.8310 -2.6540 C.3 1 UNK 0.1740 8 H -3.8140 -0.4250 -0.5950 H 1 UNK 0.2105 @BOND 1 1 6 1 2 1 8 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 @MOLECULE FDBF01457_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3750 65.8490 0.8480 O.3 1 UNK -0.3549 2 C 1.5080 65.6060 -0.2660 C.3 1 UNK 0.1269 3 C1 0.4900 66.7610 -0.1670 C.3 1 UNK 0.2075 4 O1 0.0320 67.1980 -1.4500 O.3 1 UNK -0.2181 5 C2 1.2410 67.8870 0.5710 C.3 1 UNK 0.2136 6 O2 0.5310 68.1830 1.7760 O.3 1 UNK -0.2176 7 C3 2.6160 67.2570 0.8810 C.3 1 UNK 0.1772 8 H 0.9870 64.6440 -0.1600 H 1 UNK 0.0655 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 5 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF01457_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3750 65.8490 0.8480 O.3 1 UNK -0.3549 2 C 1.5080 65.6060 -0.2660 C.3 1 UNK 0.1269 3 C1 0.4900 66.7610 -0.1670 C.3 1 UNK 0.2075 4 O1 0.0320 67.1980 -1.4500 O.3 1 UNK -0.2181 5 C2 1.2410 67.8870 0.5710 C.3 1 UNK 0.2136 6 O2 0.5310 68.1830 1.7760 O.3 1 UNK -0.2176 7 C3 2.6160 67.2570 0.8810 C.3 1 UNK 0.1772 8 H 2.0640 65.6320 -1.2160 H 1 UNK 0.0655 @BOND 1 1 2 1 2 1 7 1 3 2 8 1 4 2 3 1 5 3 4 1 6 3 5 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF01457_H_7 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3750 65.8490 0.8480 O.3 1 UNK -0.3549 2 C 1.5080 65.6060 -0.2660 C.3 1 UNK 0.1772 3 C1 0.4900 66.7610 -0.1670 C.3 1 UNK 0.2136 4 O1 0.0320 67.1980 -1.4500 O.3 1 UNK -0.2176 5 C2 1.2410 67.8870 0.5710 C.3 1 UNK 0.2075 6 O2 0.5310 68.1830 1.7760 O.3 1 UNK -0.2181 7 C3 2.6160 67.2570 0.8810 C.3 1 UNK 0.1269 8 H 3.0320 67.5740 1.8490 H 1 UNK 0.0655 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 5 1 6 5 7 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF01457_H_8 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.8970 1.0580 -1.0390 O.3 1 UNK -0.3549 2 C 8.0850 1.0100 0.1410 C.3 1 UNK 0.1269 3 C1 9.0660 1.3270 1.2940 C.3 1 UNK 0.2075 4 O1 9.6090 0.1530 1.9050 O.3 1 UNK -0.2181 5 C2 10.2100 2.0990 0.6090 C.3 1 UNK 0.2136 6 O2 10.2710 3.4300 1.1250 O.3 1 UNK -0.2176 7 C3 9.8090 2.1470 -0.8780 C.3 1 UNK 0.1772 8 H 7.3110 1.7920 0.1140 H 1 UNK 0.0655 @BOND 1 1 7 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF01457_H_9 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.5710 15.3320 -1.1670 O.3 1 UNK -0.3549 2 C 6.6270 15.3160 -0.0910 C.3 1 UNK 0.1269 3 C1 7.5230 15.4120 1.1630 C.3 1 UNK 0.2075 4 O1 6.8630 16.0640 2.2530 O.3 1 UNK -0.2181 5 C2 8.7770 16.1690 0.6780 C.3 1 UNK 0.2136 6 O2 8.8620 17.4720 1.2640 O.3 1 UNK -0.2176 7 C3 8.5610 16.3130 -0.8420 C.3 1 UNK 0.1772 8 H 5.9410 16.1730 -0.1600 H 1 UNK 0.0655 @BOND 1 1 7 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF01458_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0003 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK -0.0026 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.1034 4 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3082 5 C3 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0980 6 C4 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.1193 7 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2223 8 C5 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.1786 9 H -1.6670 0.0130 -0.6260 H 1 UNK 0.0335 @BOND 1 1 9 1 2 1 3 1 3 1 2 1 4 3 4 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01458_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0200 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK -0.0244 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.1073 4 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3078 5 C3 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0980 6 C4 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.1193 7 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2223 8 C5 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.1786 9 H 1.0240 -1.2340 0.4260 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 2 1 3 2 9 1 4 3 4 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01458_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3084 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0878 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.0556 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2324 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.1779 6 C3 0.7260 2.5110 0.8560 C.3 1 UNK 0.0021 7 C4 0.2280 3.8240 0.2250 C.3 1 UNK 0.0245 8 C5 0.0820 4.8930 1.3230 C.3 1 UNK 0.1076 9 H -2.7840 8.1060 -0.2150 H 1 UNK 0.0852 @BOND 1 1 5 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 6 7 1 9 7 8 1 @MOLECULE FDBF01458_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3078 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0980 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.1193 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2223 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.1786 6 C3 0.7260 2.5110 0.8560 C.3 1 UNK -0.0244 7 C4 0.2280 3.8240 0.2250 C.3 1 UNK 0.0200 8 C5 0.0820 4.8930 1.3230 C.3 1 UNK 0.1073 9 H 0.8270 1.7450 0.0730 H 1 UNK 0.0313 @BOND 1 1 5 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 9 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01459_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0586 2 C1 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.1149 3 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.0856 4 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3073 5 C2 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0980 6 C3 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.1193 7 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2223 8 C4 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.1786 9 H -0.0350 -0.6150 -0.1420 H 1 UNK 0.0457 @BOND 1 1 3 1 2 1 2 1 3 1 9 1 4 2 4 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01459_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7800 1.2330 -0.8370 S.3 1 UNK -0.1660 2 N -3.2520 1.7970 -0.5680 N.ar 1 UNK -0.3069 3 C -4.2050 0.8880 -0.8770 C.ar 1 UNK 0.0981 4 C1 -5.3010 1.2920 -0.1500 C.ar 1 UNK 0.1193 5 N1 -5.0210 2.4180 0.5820 N.ar 1 UNK -0.2223 6 C2 -3.7670 2.6960 0.3040 C.ar 1 UNK 0.1786 7 C3 -0.9020 1.0010 -0.2190 C.3 1 UNK 0.0779 8 C4 -1.8830 1.8070 -1.0900 C.3 1 UNK 0.1190 9 H 1.3160 0.7000 -0.0380 H 1 UNK 0.1024 @BOND 1 1 7 1 2 1 9 1 3 2 8 1 4 2 3 ar 5 2 6 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 @MOLECULE FDBF01460_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0538 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK -0.0147 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.0122 4 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.0834 5 H 1.0240 -1.2340 0.4260 H 1 UNK 0.0321 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 2 5 1 @MOLECULE FDBF01460_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0538 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK 0.0122 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK -0.0147 4 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.0834 5 H -2.7350 -2.2120 -0.1240 H 1 UNK 0.0321 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 3 5 1 @MOLECULE FDBF01460_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0439 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK 0.0114 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.0114 4 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.1688 5 H -1.6110 1.4420 -0.7080 H 1 UNK 0.1023 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 4 5 1 @MOLECULE FDBF01460_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.5070 1.3730 -0.0830 S.3 1 UNK -0.0882 2 C 0.0850 1.0500 -1.8650 C.3 1 UNK 0.0302 3 C1 -0.0340 -0.4440 -2.1830 C.3 1 UNK 0.0074 4 C2 1.1480 1.6910 -2.7710 C.3 1 UNK 0.0074 5 H -0.8530 1.5740 -2.1020 H 1 UNK 0.0432 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 2 5 1 @MOLECULE FDBF01461_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0763 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK -0.0127 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.1188 4 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.0814 5 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3069 6 C3 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0981 7 C4 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.1193 8 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2223 9 C5 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.1786 10 H 1.0240 -1.2340 0.4260 H 1 UNK 0.0322 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 2 10 1 5 3 5 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01461_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0664 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK 0.0134 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.1180 4 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.1669 5 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3070 6 C3 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0981 7 C4 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.1193 8 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2223 9 C5 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.1786 10 H -1.6110 1.4420 -0.7080 H 1 UNK 0.1023 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 3 5 1 5 4 10 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01462_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0537 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK 0.0113 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK -0.0147 4 C3 1.2720 -1.4930 0.6770 C.3 1 UNK 0.0009 5 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.0834 6 H -2.7350 -2.2120 -0.1240 H 1 UNK 0.0321 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 2 4 1 5 3 6 1 @MOLECULE FDBF01462_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0577 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK 0.0071 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.0125 4 C3 1.2720 -1.4930 0.6770 C.3 1 UNK -0.0255 5 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.0831 6 H 2.3530 -1.3440 0.5380 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 2 4 1 5 4 6 1 @MOLECULE FDBF01462_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0438 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK 0.0105 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.0114 4 C3 1.2720 -1.4930 0.6770 C.3 1 UNK 0.0009 5 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.1688 6 H -1.6110 1.4420 -0.7080 H 1 UNK 0.1023 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 2 4 1 5 5 6 1 @MOLECULE FDBF01463_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0003 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK -0.0023 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.1034 4 C3 1.2720 -1.4930 0.6770 C.3 1 UNK -0.0003 5 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3082 6 C4 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0980 7 C5 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.1193 8 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2223 9 C6 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.1786 10 H -1.6670 0.0130 -0.6260 H 1 UNK 0.0335 @BOND 1 1 10 1 2 1 3 1 3 1 2 1 4 2 4 1 5 3 5 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01463_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0242 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK -0.0025 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.1076 4 C3 1.2720 -1.4930 0.6770 C.3 1 UNK -0.0263 5 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3078 6 C4 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0980 7 C5 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.1193 8 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2223 9 C6 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.1786 10 H 2.3530 -1.3440 0.5380 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 2 1 3 2 4 1 4 3 5 1 5 4 10 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01463_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3084 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0878 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.0556 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2324 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.1779 6 C3 0.8680 1.4400 -0.2400 C.3 1 UNK 0.0001 7 C4 0.7260 2.5110 0.8560 C.3 1 UNK 0.0020 8 C5 0.2280 3.8240 0.2250 C.3 1 UNK 0.0245 9 C6 0.0820 4.8930 1.3230 C.3 1 UNK 0.1076 10 H -2.7840 8.1060 -0.2150 H 1 UNK 0.0852 @BOND 1 1 5 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 10 1 6 3 4 ar 7 4 5 ar 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01464_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0802 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK 0.0091 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.1192 4 C3 1.2720 -1.4930 0.6770 C.3 1 UNK -0.0254 5 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.0810 6 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3069 7 C4 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0981 8 C5 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.1193 9 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2223 10 C6 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.1786 11 H 2.3530 -1.3440 0.5380 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 2 4 1 5 3 6 1 6 4 11 1 7 6 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01464_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1210 -0.6960 0.0150 C.3 1 UNK 0.0664 2 C1 0.4020 -0.5820 -0.2050 C.3 1 UNK 0.0125 3 C2 -1.6530 -2.1070 -0.2950 C.3 1 UNK 0.1180 4 C3 1.2720 -1.4930 0.6770 C.3 1 UNK 0.0010 5 S -2.0310 0.4840 -1.0520 S.3 1 UNK -0.1669 6 N -3.0910 -2.2470 -0.0680 N.ar 1 UNK -0.3070 7 C4 -3.7670 -1.7910 1.0130 C.ar 1 UNK 0.0981 8 C5 -5.0710 -2.1560 0.7730 C.ar 1 UNK 0.1193 9 N1 -5.1880 -2.8190 -0.4230 N.ar 1 UNK -0.2223 10 C6 -3.9660 -2.8550 -0.9060 C.ar 1 UNK 0.1786 11 H -1.6110 1.4420 -0.7080 H 1 UNK 0.1023 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 2 4 1 5 3 6 1 6 5 11 1 7 6 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01466_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4519 2 C 2.4290 -2.1300 0.4400 C.2 1 UNK 0.3169 3 O1 2.6190 -2.4730 1.5990 O.2 1 UNK -0.2501 4 C1 1.5240 1.4650 0.4640 C.3 1 UNK 0.0585 5 C2 0.3210 1.3660 -0.5210 C.3 1 UNK -0.0109 6 C3 -0.0710 2.7670 -1.0760 C.3 1 UNK 0.0185 7 C4 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0271 8 C5 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0091 9 C6 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0239 10 C7 3.9810 1.8650 0.0810 C.2 1 UNK -0.0305 11 C8 4.4120 0.7940 1.0470 C.3 1 UNK 0.0253 12 C9 3.2400 0.2200 1.8630 C.3 1 UNK 0.0483 13 C10 1.9410 0.1010 1.0610 C.3 1 UNK 0.1727 14 C11 5.1880 -0.2960 0.3040 C.3 1 UNK 0.0048 15 C12 -0.8660 3.6390 -0.0990 C.3 1 UNK 0.0044 16 C13 2.5730 -3.0440 -0.7650 C.3 1 UNK 0.1096 17 C14 3.6650 -4.0670 -0.4640 C.3 1 UNK 0.0122 18 H -0.5450 0.8450 -0.0870 H 1 UNK 0.0323 @BOND 1 1 2 1 2 1 13 1 3 2 16 1 4 2 3 2 5 4 5 1 6 4 9 1 7 4 13 1 8 5 6 1 9 5 18 1 10 6 7 1 11 6 15 1 12 7 8 2 13 8 9 1 14 9 10 2 15 10 11 1 16 11 14 1 17 11 12 1 18 12 13 1 19 16 17 1 @MOLECULE FDBF01466_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4521 2 C 2.4290 -2.1300 0.4400 C.2 1 UNK 0.3123 3 O1 2.6190 -2.4730 1.5990 O.2 1 UNK -0.2505 4 C1 1.5240 1.4650 0.4640 C.3 1 UNK 0.0624 5 C2 0.3210 1.3660 -0.5210 C.3 1 UNK 0.0123 6 C3 -0.0710 2.7670 -1.0760 C.3 1 UNK 0.0225 7 C4 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0268 8 C5 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0091 9 C6 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0236 10 C7 3.9810 1.8650 0.0810 C.2 1 UNK -0.0305 11 C8 4.4120 0.7940 1.0470 C.3 1 UNK 0.0253 12 C9 3.2400 0.2200 1.8630 C.3 1 UNK 0.0483 13 C10 1.9410 0.1010 1.0610 C.3 1 UNK 0.1730 14 C11 5.1880 -0.2960 0.3040 C.3 1 UNK 0.0048 15 C12 -0.8660 3.6390 -0.0990 C.3 1 UNK 0.0047 16 C13 2.5730 -3.0440 -0.7650 C.3 1 UNK 0.0772 17 C14 3.6650 -4.0670 -0.4640 C.3 1 UNK 0.0070 18 H 1.6230 -3.5420 -1.0080 H 1 UNK 0.0428 @BOND 1 1 2 1 2 1 13 1 3 2 16 1 4 2 3 2 5 4 5 1 6 4 9 1 7 4 13 1 8 5 6 1 9 6 7 1 10 6 15 1 11 7 8 2 12 8 9 1 13 9 10 2 14 10 11 1 15 11 14 1 16 11 12 1 17 12 13 1 18 16 18 1 19 16 17 1 @MOLECULE FDBF01466_H_3 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8860 0.6400 0.0840 C.3 1 UNK -0.0256 2 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4519 3 C1 2.4290 -2.1300 0.4400 C.2 1 UNK 0.3169 4 O1 2.6190 -2.4730 1.5990 O.2 1 UNK -0.2501 5 C2 1.5240 1.4650 0.4640 C.3 1 UNK 0.0621 6 C3 0.3210 1.3660 -0.5210 C.3 1 UNK 0.0073 7 C4 -0.0710 2.7670 -1.0760 C.3 1 UNK 0.0221 8 C5 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0268 9 C6 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0091 10 C7 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0236 11 C8 3.9810 1.8650 0.0810 C.2 1 UNK -0.0305 12 C9 4.4120 0.7940 1.0470 C.3 1 UNK 0.0253 13 C10 3.2400 0.2200 1.8630 C.3 1 UNK 0.0483 14 C11 1.9410 0.1010 1.0610 C.3 1 UNK 0.1730 15 C12 5.1880 -0.2960 0.3040 C.3 1 UNK 0.0048 16 C13 -0.8660 3.6390 -0.0990 C.3 1 UNK 0.0047 17 C14 2.5730 -3.0440 -0.7650 C.3 1 UNK 0.1096 18 C15 3.6650 -4.0670 -0.4640 C.3 1 UNK 0.0122 19 H -1.6860 0.5140 -0.6610 H 1 UNK 0.0313 @BOND 1 1 19 1 2 1 6 1 3 2 3 1 4 2 14 1 5 3 17 1 6 3 4 2 7 5 6 1 8 5 10 1 9 5 14 1 10 6 7 1 11 7 8 1 12 7 16 1 13 8 9 2 14 9 10 1 15 10 11 2 16 11 12 1 17 12 15 1 18 12 13 1 19 13 14 1 20 17 18 1 @MOLECULE FDBF01466_H_4 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8860 0.6400 0.0840 C.3 1 UNK 0.0008 2 O 2.0840 -0.8700 0.0290 O.3 1 UNK -0.4521 3 C1 2.4290 -2.1300 0.4400 C.2 1 UNK 0.3123 4 O1 2.6190 -2.4730 1.5990 O.2 1 UNK -0.2505 5 C2 1.5240 1.4650 0.4640 C.3 1 UNK 0.0624 6 C3 0.3210 1.3660 -0.5210 C.3 1 UNK 0.0115 7 C4 -0.0710 2.7670 -1.0760 C.3 1 UNK 0.0224 8 C5 1.1470 3.5270 -1.5320 C.2 1 UNK -0.0268 9 C6 2.3940 3.2390 -1.1370 C.2 1 UNK -0.0091 10 C7 2.7010 2.1800 -0.1920 C.2 1 UNK -0.0236 11 C8 3.9810 1.8650 0.0810 C.2 1 UNK -0.0305 12 C9 4.4120 0.7940 1.0470 C.3 1 UNK 0.0253 13 C10 3.2400 0.2200 1.8630 C.3 1 UNK 0.0483 14 C11 1.9410 0.1010 1.0610 C.3 1 UNK 0.1730 15 C12 5.1880 -0.2960 0.3040 C.3 1 UNK 0.0048 16 C13 -0.8660 3.6390 -0.0990 C.3 1 UNK 0.0047 17 C14 2.5730 -3.0440 -0.7650 C.3 1 UNK 0.0772 18 C15 3.6650 -4.0670 -0.4640 C.3 1 UNK 0.0070 19 H 1.6230 -3.5420 -1.0080 H 1 UNK 0.0428 @BOND 1 1 6 1 2 2 3 1 3 2 14 1 4 3 17 1 5 3 4 2 6 5 6 1 7 5 10 1 8 5 14 1 9 6 7 1 10 7 8 1 11 7 16 1 12 8 9 2 13 9 10 1 14 10 11 2 15 11 12 1 16 12 15 1 17 12 13 1 18 13 14 1 19 17 19 1 20 17 18 1 @MOLECULE FDBF01466_H_5 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0120 -0.6920 0.1270 O.3 1 UNK -0.4519 2 C 2.3900 -1.9300 0.5750 C.2 1 UNK 0.3163 3 O1 2.5660 -2.2230 1.7520 O.2 1 UNK -0.2501 4 C1 1.3660 1.6340 0.4870 C.3 1 UNK 0.0585 5 C2 0.1860 1.4680 -0.5160 C.3 1 UNK -0.0109 6 C3 -0.2400 2.8400 -1.1170 C.3 1 UNK 0.0185 7 C4 0.9600 3.6280 -1.5720 C.2 1 UNK -0.0271 8 C5 2.2080 3.3920 -1.1460 C.2 1 UNK -0.0091 9 C6 2.5320 2.3700 -0.1670 C.2 1 UNK -0.0239 10 C7 3.8160 2.1060 0.1370 C.2 1 UNK -0.0305 11 C8 4.2640 1.0770 1.1410 C.3 1 UNK 0.0253 12 C9 3.0960 0.4860 1.9510 C.3 1 UNK 0.0483 13 C10 1.8170 0.3020 1.1290 C.3 1 UNK 0.1727 14 C11 5.0900 -0.0070 0.4430 C.3 1 UNK 0.0048 15 C12 -1.0820 3.7110 -0.1790 C.3 1 UNK 0.0044 16 C13 2.5720 -2.9030 -0.5970 C.3 1 UNK 0.0991 17 C14 3.0610 -4.2620 -0.0650 C.3 1 UNK 0.0116 18 C15 3.6580 -2.3360 -1.5300 C.3 1 UNK 0.0116 19 H -0.6700 0.9310 -0.0840 H 1 UNK 0.0323 @BOND 1 1 2 1 2 1 13 1 3 2 16 1 4 2 3 2 5 4 5 1 6 4 9 1 7 4 13 1 8 5 6 1 9 5 19 1 10 6 7 1 11 6 15 1 12 7 8 2 13 8 9 1 14 9 10 2 15 10 11 1 16 11 14 1 17 11 12 1 18 12 13 1 19 16 18 1 20 16 17 1 @MOLECULE FDBF01466_H_6 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0120 -0.6920 0.1270 O.3 1 UNK -0.4521 2 C 2.3900 -1.9300 0.5750 C.2 1 UNK 0.3121 3 O1 2.5660 -2.2230 1.7520 O.2 1 UNK -0.2505 4 C1 1.3660 1.6340 0.4870 C.3 1 UNK 0.0624 5 C2 0.1860 1.4680 -0.5160 C.3 1 UNK 0.0123 6 C3 -0.2400 2.8400 -1.1170 C.3 1 UNK 0.0225 7 C4 0.9600 3.6280 -1.5720 C.2 1 UNK -0.0268 8 C5 2.2080 3.3920 -1.1460 C.2 1 UNK -0.0091 9 C6 2.5320 2.3700 -0.1670 C.2 1 UNK -0.0236 10 C7 3.8160 2.1060 0.1370 C.2 1 UNK -0.0305 11 C8 4.2640 1.0770 1.1410 C.3 1 UNK 0.0253 12 C9 3.0960 0.4860 1.9510 C.3 1 UNK 0.0483 13 C10 1.8170 0.3020 1.1290 C.3 1 UNK 0.1730 14 C11 5.0900 -0.0070 0.4430 C.3 1 UNK 0.0048 15 C12 -1.0820 3.7110 -0.1790 C.3 1 UNK 0.0047 16 C13 2.5720 -2.9030 -0.5970 C.3 1 UNK 0.0710 17 C14 3.0610 -4.2620 -0.0650 C.3 1 UNK 0.0068 18 C15 3.6580 -2.3360 -1.5300 C.3 1 UNK 0.0068 19 H 1.6340 -3.0180 -1.1600 H 1 UNK 0.0425 @BOND 1 1 2 1 2 1 13 1 3 2 16 1 4 2 3 2 5 4 5 1 6 4 9 1 7 4 13 1 8 5 6 1 9 6 7 1 10 6 15 1 11 7 8 2 12 8 9 1 13 9 10 2 14 10 11 1 15 11 14 1 16 11 12 1 17 12 13 1 18 16 18 1 19 16 19 1 20 16 17 1 @MOLECULE FDBF01466_H_7 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0070 0.7190 0.0870 C.3 1 UNK -0.0256 2 O 2.0120 -0.6920 0.1270 O.3 1 UNK -0.4519 3 C1 2.3900 -1.9300 0.5750 C.2 1 UNK 0.3163 4 O1 2.5660 -2.2230 1.7520 O.2 1 UNK -0.2501 5 C2 1.3660 1.6340 0.4870 C.3 1 UNK 0.0621 6 C3 0.1860 1.4680 -0.5160 C.3 1 UNK 0.0073 7 C4 -0.2400 2.8400 -1.1170 C.3 1 UNK 0.0221 8 C5 0.9600 3.6280 -1.5720 C.2 1 UNK -0.0268 9 C6 2.2080 3.3920 -1.1460 C.2 1 UNK -0.0091 10 C7 2.5320 2.3700 -0.1670 C.2 1 UNK -0.0236 11 C8 3.8160 2.1060 0.1370 C.2 1 UNK -0.0305 12 C9 4.2640 1.0770 1.1410 C.3 1 UNK 0.0253 13 C10 3.0960 0.4860 1.9510 C.3 1 UNK 0.0483 14 C11 1.8170 0.3020 1.1290 C.3 1 UNK 0.1730 15 C12 5.0900 -0.0070 0.4430 C.3 1 UNK 0.0048 16 C13 -1.0820 3.7110 -0.1790 C.3 1 UNK 0.0047 17 C14 2.5720 -2.9030 -0.5970 C.3 1 UNK 0.0991 18 C15 3.0610 -4.2620 -0.0650 C.3 1 UNK 0.0116 19 C16 3.6580 -2.3360 -1.5300 C.3 1 UNK 0.0116 20 H -1.7880 0.5470 -0.6690 H 1 UNK 0.0313 @BOND 1 1 20 1 2 1 6 1 3 2 3 1 4 2 14 1 5 3 17 1 6 3 4 2 7 5 6 1 8 5 10 1 9 5 14 1 10 6 7 1 11 7 8 1 12 7 16 1 13 8 9 2 14 9 10 1 15 10 11 2 16 11 12 1 17 12 15 1 18 12 13 1 19 13 14 1 20 17 19 1 21 17 18 1 @MOLECULE FDBF01466_H_8 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0070 0.7190 0.0870 C.3 1 UNK 0.0008 2 O 2.0120 -0.6920 0.1270 O.3 1 UNK -0.4521 3 C1 2.3900 -1.9300 0.5750 C.2 1 UNK 0.3121 4 O1 2.5660 -2.2230 1.7520 O.2 1 UNK -0.2505 5 C2 1.3660 1.6340 0.4870 C.3 1 UNK 0.0624 6 C3 0.1860 1.4680 -0.5160 C.3 1 UNK 0.0115 7 C4 -0.2400 2.8400 -1.1170 C.3 1 UNK 0.0224 8 C5 0.9600 3.6280 -1.5720 C.2 1 UNK -0.0268 9 C6 2.2080 3.3920 -1.1460 C.2 1 UNK -0.0091 10 C7 2.5320 2.3700 -0.1670 C.2 1 UNK -0.0236 11 C8 3.8160 2.1060 0.1370 C.2 1 UNK -0.0305 12 C9 4.2640 1.0770 1.1410 C.3 1 UNK 0.0253 13 C10 3.0960 0.4860 1.9510 C.3 1 UNK 0.0483 14 C11 1.8170 0.3020 1.1290 C.3 1 UNK 0.1730 15 C12 5.0900 -0.0070 0.4430 C.3 1 UNK 0.0048 16 C13 -1.0820 3.7110 -0.1790 C.3 1 UNK 0.0047 17 C14 2.5720 -2.9030 -0.5970 C.3 1 UNK 0.0710 18 C15 3.0610 -4.2620 -0.0650 C.3 1 UNK 0.0068 19 C16 3.6580 -2.3360 -1.5300 C.3 1 UNK 0.0068 20 H 1.6340 -3.0180 -1.1600 H 1 UNK 0.0425 @BOND 1 1 6 1 2 2 3 1 3 2 14 1 4 3 17 1 5 3 4 2 6 5 6 1 7 5 10 1 8 5 14 1 9 6 7 1 10 7 8 1 11 7 16 1 12 8 9 2 13 9 10 1 14 10 11 2 15 11 12 1 16 12 15 1 17 12 13 1 18 13 14 1 19 17 19 1 20 17 20 1 21 17 18 1 @MOLECULE FDBF01468_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3670 2.1310 0.9800 O.2 1 UNK -0.2957 2 C -2.9250 1.1210 0.4250 C.2 1 UNK 0.1515 3 N 1.8220 -0.1670 1.2000 N.ar 1 UNK -0.2225 4 C1 0.7020 0.3130 0.5720 C.ar 1 UNK 0.1008 5 C2 1.1540 0.7160 -0.6820 C.ar 1 UNK 0.1007 6 N1 2.5050 0.4870 -0.8110 N.ar 1 UNK -0.2225 7 C3 2.8720 -0.0420 0.3340 C.ar 1 UNK 0.1989 8 C4 0.2390 1.2660 -1.5960 C.ar 1 UNK 0.0208 9 C5 -1.1010 1.3890 -1.2080 C.ar 1 UNK 0.0042 10 C6 -1.5240 0.9770 0.0580 C.ar 1 UNK 0.0324 11 C7 -0.6280 0.4270 0.9800 C.ar 1 UNK 0.0232 12 H -3.6400 0.3100 0.2230 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 10 1 3 2 12 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 4 11 ar 8 5 8 ar 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01468_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3670 2.1310 0.9800 O.2 1 UNK -0.2831 2 C -2.9250 1.1210 0.4250 C.2 1 UNK 0.2342 3 N 1.8220 -0.1670 1.2000 N.ar 1 UNK -0.2333 4 C1 0.7020 0.3130 0.5720 C.ar 1 UNK 0.1000 5 C2 1.1540 0.7160 -0.6820 C.ar 1 UNK 0.0999 6 N1 2.5050 0.4870 -0.8110 N.ar 1 UNK -0.2333 7 C3 2.8720 -0.0420 0.3340 C.ar 1 UNK 0.1174 8 C4 0.2390 1.2660 -1.5960 C.ar 1 UNK 0.0208 9 C5 -1.1010 1.3890 -1.2080 C.ar 1 UNK 0.0049 10 C6 -1.5240 0.9770 0.0580 C.ar 1 UNK 0.0438 11 C7 -0.6280 0.4270 0.9800 C.ar 1 UNK 0.0240 12 H 3.8800 -0.3690 0.6310 H 1 UNK 0.1047 @BOND 1 1 2 2 2 2 10 1 3 3 7 ar 4 3 4 ar 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 ar 9 6 7 ar 10 7 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01469_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0347 2 C1 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0022 3 C2 1.9070 0.8180 0.9650 C.ar 1 UNK -0.0082 4 C3 2.9820 -0.0220 0.6730 C.ar 1 UNK -0.0451 5 C4 2.7530 -1.2750 0.1040 C.ar 1 UNK -0.0082 6 C5 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0022 7 C6 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0773 8 O -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2913 9 C7 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1735 10 H 4.0090 0.3020 0.8940 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 10 1 8 5 6 ar 9 7 9 1 10 8 9 2 @MOLECULE FDBF01469_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0344 2 C1 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0028 3 C2 1.9070 0.8180 0.9650 C.ar 1 UNK 0.0001 4 C3 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.0000 5 C4 2.7530 -1.2750 0.1040 C.ar 1 UNK 0.0001 6 C5 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0028 7 C6 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0431 8 O -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2917 9 C7 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1688 10 H -3.1110 -0.7760 -0.0950 H 1 UNK 0.0395 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 10 1 10 8 9 2 @MOLECULE FDBF01469_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0270 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK -0.0423 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK -0.0082 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK -0.0006 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0001 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0022 7 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2913 8 C6 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1729 9 C7 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0772 10 H 2.9530 -0.3240 0.2670 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 1 @MOLECULE FDBF01469_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0344 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.0028 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK 0.0001 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK 0.0000 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0001 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0028 7 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2917 8 C6 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1688 9 C7 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0431 10 H -1.7120 -0.3780 0.5410 H 1 UNK 0.0395 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 1 10 9 10 1 @MOLECULE FDBF01469_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.0028 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0341 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0055 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK -0.0450 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0083 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0005 7 O 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2913 8 C6 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1735 9 C7 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0773 10 H -3.0250 0.1920 -0.4140 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 1 @MOLECULE FDBF01469_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0770 2.4610 -0.7020 O.2 1 UNK -0.2917 2 C 1.9620 1.2560 -0.4970 C.2 1 UNK 0.1688 3 C1 0.6130 0.5580 -0.4720 C.3 1 UNK 0.0431 4 C2 3.1920 0.4370 -0.2950 C.ar 1 UNK 0.0344 5 C3 3.1860 -0.8770 -0.7060 C.ar 1 UNK 0.0028 6 C4 4.3360 -1.6430 -0.5160 C.ar 1 UNK 0.0001 7 C5 5.4630 -1.0750 0.0780 C.ar 1 UNK 0.0000 8 C6 5.4390 0.2600 0.4830 C.ar 1 UNK 0.0001 9 C7 4.2880 1.0260 0.2940 C.ar 1 UNK 0.0028 10 H -0.2460 1.1470 -0.1200 H 1 UNK 0.0395 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 10 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01470_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0346 2 C1 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0061 3 C2 1.9070 0.8180 0.9650 C.ar 1 UNK 0.0421 4 C3 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1957 5 C4 2.7530 -1.2750 0.1040 C.ar 1 UNK 0.0421 6 C5 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0061 7 C6 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0431 8 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.2866 9 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2917 10 C7 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1688 11 H -3.1110 -0.7760 -0.0950 H 1 UNK 0.0395 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 7 10 1 10 7 11 1 11 9 10 2 @MOLECULE FDBF01470_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0349 2 C1 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0059 3 C2 1.9070 0.8180 0.9650 C.ar 1 UNK 0.0367 4 C3 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1337 5 C4 2.7530 -1.2750 0.1040 C.ar 1 UNK 0.0367 6 C5 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0059 7 C6 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0773 8 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.5055 9 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2913 10 C7 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1735 11 H 5.0510 -0.0090 0.2980 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 7 10 1 10 8 11 1 11 9 10 2 @MOLECULE FDBF01470_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.5610 3.9750 -1.0460 O.2 1 UNK -0.2913 2 C -5.0610 3.3530 -0.0870 C.2 1 UNK 0.1735 3 C1 -4.8010 4.1110 1.2100 C.3 1 UNK 0.0773 4 O1 -3.7870 -2.0920 -0.4930 O.3 1 UNK -0.5055 5 C2 -4.0950 -0.7610 -0.3850 C.ar 1 UNK 0.1337 6 C3 -3.8530 -0.0810 0.8040 C.ar 1 UNK 0.0367 7 C4 -4.1710 1.2740 0.9020 C.ar 1 UNK 0.0059 8 C5 -4.7300 1.9400 -0.1890 C.ar 1 UNK 0.0349 9 C6 -4.9700 1.2520 -1.3780 C.ar 1 UNK 0.0059 10 C7 -4.6520 -0.1030 -1.4760 C.ar 1 UNK 0.0367 11 H -3.0610 -2.3720 -1.2700 H 1 UNK 0.2922 @BOND 1 1 2 2 2 2 8 1 3 2 3 1 4 4 11 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01470_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.5610 3.9750 -1.0460 O.2 1 UNK -0.2913 2 C -5.0610 3.3530 -0.0870 C.2 1 UNK 0.1735 3 C1 -4.8010 4.1110 1.2100 C.3 1 UNK 0.0773 4 O1 -3.7870 -2.0920 -0.4930 O.3 1 UNK -0.2872 5 C2 -4.0950 -0.7610 -0.3850 C.ar 1 UNK 0.1880 6 C3 -3.8530 -0.0810 0.8040 C.ar 1 UNK -0.0059 7 C4 -4.1710 1.2740 0.9020 C.ar 1 UNK -0.0023 8 C5 -4.7300 1.9400 -0.1890 C.ar 1 UNK 0.0343 9 C6 -4.9700 1.2520 -1.3780 C.ar 1 UNK 0.0061 10 C7 -4.6520 -0.1030 -1.4760 C.ar 1 UNK 0.0415 11 H -3.4120 -0.5970 1.6690 H 1 UNK 0.0662 @BOND 1 1 2 2 2 2 8 1 3 2 3 1 4 4 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01473_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0349 2 C1 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0061 3 C2 1.9070 0.8180 0.9650 C.ar 1 UNK 0.0421 4 C3 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1957 5 C4 2.7530 -1.2750 0.1040 C.ar 1 UNK 0.0421 6 C5 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0061 7 C6 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0646 8 C7 -3.4910 -0.9470 -0.1930 C.3 1 UNK -0.0183 9 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.2866 10 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2913 11 C8 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1727 12 H -4.3120 -0.2630 0.0690 H 1 UNK 0.0317 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 7 8 1 10 7 11 1 11 8 12 1 12 10 11 2 @MOLECULE FDBF01473_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0349 2 C1 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0059 3 C2 1.9070 0.8180 0.9650 C.ar 1 UNK 0.0367 4 C3 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1337 5 C4 2.7530 -1.2750 0.1040 C.ar 1 UNK 0.0367 6 C5 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0059 7 C6 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0692 8 C7 -3.4910 -0.9470 -0.1930 C.3 1 UNK 0.0086 9 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.5055 10 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2913 11 C8 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1730 12 H 5.0510 -0.0090 0.2980 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 7 8 1 10 7 11 1 11 9 12 1 12 10 11 2 @MOLECULE FDBF01474_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2880 -0.1250 0.1050 C.3 1 UNK 0.1805 2 C1 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0349 3 C2 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0060 4 C3 1.9070 0.8180 0.9650 C.ar 1 UNK 0.0370 5 C4 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1381 6 C5 2.7530 -1.2750 0.1040 C.ar 1 UNK 0.0370 7 C6 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0060 8 C7 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0773 9 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.4799 10 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2913 11 C8 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1735 12 H 6.1040 0.6130 0.0640 H 1 UNK 0.0811 @BOND 1 1 12 1 2 1 9 1 3 2 7 ar 4 2 11 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 9 1 10 6 7 ar 11 8 11 1 12 10 11 2 @MOLECULE FDBF01474_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2880 -0.1250 0.1050 C.3 1 UNK 0.2525 2 C1 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0346 3 C2 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0059 4 C3 1.9070 0.8180 0.9650 C.ar 1 UNK 0.0370 5 C4 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1387 6 C5 2.7530 -1.2750 0.1040 C.ar 1 UNK 0.0370 7 C6 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0059 8 C7 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0431 9 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.4714 10 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2917 11 C8 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1688 12 H -3.1110 -0.7760 -0.0950 H 1 UNK 0.0395 @BOND 1 1 9 1 2 2 7 ar 3 2 11 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 9 1 9 6 7 ar 10 8 11 1 11 8 12 1 12 10 11 2 @MOLECULE FDBF01474_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8490 -2.4540 -1.4970 C.3 1 UNK 0.2524 2 O -5.5610 3.9750 -1.0460 O.2 1 UNK -0.2913 3 C1 -5.0610 3.3530 -0.0870 C.2 1 UNK 0.1735 4 C2 -4.8010 4.1110 1.2100 C.3 1 UNK 0.0773 5 O1 -3.7870 -2.0920 -0.4930 O.3 1 UNK -0.4720 6 C3 -4.0950 -0.7610 -0.3850 C.ar 1 UNK 0.1309 7 C4 -3.8530 -0.0810 0.8040 C.ar 1 UNK -0.0109 8 C5 -4.1710 1.2740 0.9020 C.ar 1 UNK -0.0025 9 C6 -4.7300 1.9400 -0.1890 C.ar 1 UNK 0.0343 10 C7 -4.9700 1.2520 -1.3780 C.ar 1 UNK 0.0059 11 C8 -4.6520 -0.1030 -1.4760 C.ar 1 UNK 0.0364 12 H -3.4120 -0.5970 1.6690 H 1 UNK 0.0661 @BOND 1 1 5 1 2 2 3 2 3 3 9 1 4 3 4 1 5 5 6 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01474_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0770 2.4610 -0.7020 O.2 1 UNK -0.2917 2 C 1.9620 1.2560 -0.4970 C.2 1 UNK 0.1688 3 O1 6.5840 -1.8230 0.2630 O.3 1 UNK -0.4714 4 C1 7.7000 -1.1790 0.8770 C.3 1 UNK 0.2525 5 C2 0.6130 0.5580 -0.4720 C.3 1 UNK 0.0431 6 C3 3.1920 0.4370 -0.2950 C.ar 1 UNK 0.0346 7 C4 3.1860 -0.8770 -0.7060 C.ar 1 UNK 0.0059 8 C5 4.3360 -1.6430 -0.5160 C.ar 1 UNK 0.0370 9 C6 5.4630 -1.0750 0.0780 C.ar 1 UNK 0.1387 10 C7 5.4390 0.2600 0.4830 C.ar 1 UNK 0.0370 11 C8 4.2880 1.0260 0.2940 C.ar 1 UNK 0.0059 12 H -0.2460 1.1470 -0.1200 H 1 UNK 0.0395 @BOND 1 1 2 2 2 2 5 1 3 2 6 1 4 3 9 1 5 3 4 1 6 5 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01475_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2880 -0.1250 0.1050 C.3 1 UNK 0.1805 2 C1 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0349 3 C2 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0060 4 C3 1.9070 0.8180 0.9650 C.ar 1 UNK 0.0370 5 C4 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1381 6 C5 2.7530 -1.2750 0.1040 C.ar 1 UNK 0.0370 7 C6 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0060 8 C7 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0692 9 C8 -3.4910 -0.9470 -0.1930 C.3 1 UNK 0.0086 10 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.4799 11 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2913 12 C9 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1730 13 H 6.1040 0.6130 0.0640 H 1 UNK 0.0811 @BOND 1 1 13 1 2 1 10 1 3 2 7 ar 4 2 12 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 10 1 10 6 7 ar 11 8 9 1 12 8 12 1 13 11 12 2 @MOLECULE FDBF01475_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2880 -0.1250 0.1050 C.3 1 UNK 0.2525 2 C1 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0349 3 C2 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0060 4 C3 1.9070 0.8180 0.9650 C.ar 1 UNK 0.0370 5 C4 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1387 6 C5 2.7530 -1.2750 0.1040 C.ar 1 UNK 0.0370 7 C6 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0060 8 C7 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0646 9 C8 -3.4910 -0.9470 -0.1930 C.3 1 UNK -0.0183 10 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.4714 11 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2913 12 C9 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1727 13 H -4.3120 -0.2630 0.0690 H 1 UNK 0.0317 @BOND 1 1 10 1 2 2 7 ar 3 2 12 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 8 9 1 11 8 12 1 12 9 13 1 13 11 12 2 @MOLECULE FDBF01476_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2880 -0.1250 0.1050 C.3 1 UNK 0.2009 2 C1 6.4170 0.8950 0.0490 C.3 1 UNK 0.0211 3 C2 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0349 4 C3 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0060 5 C4 1.9070 0.8180 0.9650 C.ar 1 UNK 0.0370 6 C5 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1385 7 C6 2.7530 -1.2750 0.1040 C.ar 1 UNK 0.0370 8 C7 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0060 9 C8 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0773 10 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.4758 11 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2913 12 C9 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1735 13 H 7.2380 0.5570 -0.6000 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 10 1 3 2 13 1 4 3 8 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 10 1 11 7 8 ar 12 9 12 1 13 11 12 2 @MOLECULE FDBF01476_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2880 -0.1250 0.1050 C.3 1 UNK 0.2055 2 C1 6.4170 0.8950 0.0490 C.3 1 UNK 0.0512 3 C2 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0346 4 C3 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0059 5 C4 1.9070 0.8180 0.9650 C.ar 1 UNK 0.0370 6 C5 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.1386 7 C6 2.7530 -1.2750 0.1040 C.ar 1 UNK 0.0370 8 C7 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0059 9 C8 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0431 10 O 4.2530 0.3800 0.9470 O.3 1 UNK -0.4755 11 O1 -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2917 12 C9 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1688 13 H -3.1110 -0.7760 -0.0950 H 1 UNK 0.0395 @BOND 1 1 2 1 2 1 10 1 3 3 8 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 10 1 10 7 8 ar 11 9 12 1 12 9 13 1 13 11 12 2 @MOLECULE FDBF01476_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8490 -2.4540 -1.4970 C.3 1 UNK 0.2055 2 C1 -2.0740 -3.6780 -1.0290 C.3 1 UNK 0.0512 3 O -5.5610 3.9750 -1.0460 O.2 1 UNK -0.2913 4 C2 -5.0610 3.3530 -0.0870 C.2 1 UNK 0.1735 5 C3 -4.8010 4.1110 1.2100 C.3 1 UNK 0.0773 6 O1 -3.7870 -2.0920 -0.4930 O.3 1 UNK -0.4761 7 C4 -4.0950 -0.7610 -0.3850 C.ar 1 UNK 0.1307 8 C5 -3.8530 -0.0810 0.8040 C.ar 1 UNK -0.0109 9 C6 -4.1710 1.2740 0.9020 C.ar 1 UNK -0.0025 10 C7 -4.7300 1.9400 -0.1890 C.ar 1 UNK 0.0343 11 C8 -4.9700 1.2520 -1.3780 C.ar 1 UNK 0.0059 12 C9 -4.6520 -0.1030 -1.4760 C.ar 1 UNK 0.0364 13 H -3.4120 -0.5970 1.6690 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 6 1 3 3 4 2 4 4 10 1 5 4 5 1 6 6 7 1 7 7 12 ar 8 7 8 ar 9 8 9 ar 10 8 13 1 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01477_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3740 1.2240 0.0490 C.3 1 UNK 0.0361 2 C1 9.1790 0.9500 -1.2350 C.3 1 UNK 0.0034 3 C2 9.2070 0.8540 1.2910 C.3 1 UNK 0.0034 4 C3 7.8950 2.6890 0.1330 C.3 1 UNK 0.1482 5 O 8.9840 3.5690 0.4540 O.3 1 UNK -0.4490 6 C4 9.6730 3.9640 -0.6230 C.2 1 UNK 0.4177 7 O1 9.3720 3.6710 -1.7710 O.2 1 UNK -0.2376 8 H 7.1440 2.7830 0.9310 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 5 1 5 4 8 1 6 5 6 1 7 6 7 2 @MOLECULE FDBF01477_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4490 2 C 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4177 3 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2376 4 C1 0.2920 0.0400 0.2560 C.3 1 UNK 0.1483 5 C2 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0393 6 C3 0.2940 -2.2150 1.5550 C.3 1 UNK 0.0035 7 H -0.4120 0.5170 0.9540 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 5 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF01477_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4511 2 C 0.1490 1.9030 -1.1950 C.2 1 UNK 0.2950 3 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2546 4 C1 0.2920 0.0400 0.2560 C.3 1 UNK 0.2081 5 C2 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0474 6 C3 0.2940 -2.2150 1.5550 C.3 1 UNK 0.0040 7 H -0.0830 2.1760 -2.2350 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 4 1 3 2 7 1 4 2 3 2 5 4 5 1 6 5 6 1 @MOLECULE FDBF01477_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4413 2 C 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4181 3 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2375 4 C1 0.2920 0.0400 0.2560 C.3 1 UNK 0.2047 5 C2 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0216 6 C3 0.2940 -2.2150 1.5550 C.3 1 UNK -0.0007 7 H 0.7380 -1.9880 -0.5630 H 1 UNK 0.0352 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 5 1 5 5 7 1 6 5 6 1 @MOLECULE FDBF01477_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0080 -2.1780 -0.8750 C.3 1 UNK -0.0227 2 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4410 3 C1 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4181 4 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2375 5 C2 0.2920 0.0400 0.2560 C.3 1 UNK 0.2085 6 C3 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0397 7 C4 0.2940 -2.2150 1.5550 C.3 1 UNK 0.0035 8 H 0.7900 -3.2430 -1.0390 H 1 UNK 0.0314 @BOND 1 1 8 1 2 1 6 1 3 2 3 1 4 2 5 1 5 3 4 2 6 5 6 1 7 6 7 1 @MOLECULE FDBF01477_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0080 -2.1780 -0.8750 C.3 1 UNK 0.0034 2 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4490 3 C1 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4177 4 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2376 5 C2 0.2920 0.0400 0.2560 C.3 1 UNK 0.1482 6 C3 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0361 7 C4 0.2940 -2.2150 1.5550 C.3 1 UNK 0.0034 8 H -0.4120 0.5170 0.9540 H 1 UNK 0.0778 @BOND 1 1 6 1 2 2 3 1 3 2 5 1 4 3 4 2 5 5 6 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF01477_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0080 -2.1780 -0.8750 C.3 1 UNK 0.0038 2 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4511 3 C1 0.1490 1.9030 -1.1950 C.2 1 UNK 0.2950 4 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2546 5 C2 0.2920 0.0400 0.2560 C.3 1 UNK 0.2080 6 C3 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0438 7 C4 0.2940 -2.2150 1.5550 C.3 1 UNK 0.0038 8 H -0.0830 2.1760 -2.2350 H 1 UNK 0.1512 @BOND 1 1 6 1 2 2 3 1 3 2 5 1 4 3 8 1 5 3 4 2 6 5 6 1 7 6 7 1 @MOLECULE FDBF01477_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1050 -0.3710 -0.0300 C.3 1 UNK -0.0226 2 O 0.3650 0.0750 0.0080 O.3 1 UNK -0.4410 3 C1 -0.7670 -0.6900 0.0150 C.2 1 UNK 0.4181 4 O1 -0.8060 -1.9130 0.0150 O.2 1 UNK -0.2375 5 C2 1.5990 -0.6510 0.0010 C.3 1 UNK 0.2087 6 C3 2.7540 0.3420 -0.0060 C.3 1 UNK 0.0429 7 H 4.9630 0.3170 -0.0120 H 1 UNK 0.0314 @BOND 1 1 7 1 2 1 6 1 3 2 5 1 4 2 3 1 5 3 4 2 6 5 6 1 @MOLECULE FDBF01477_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0600 -2.1250 0.9070 C.3 1 UNK -0.0227 2 O -0.0120 0.5720 1.0580 O.3 1 UNK -0.4410 3 C1 0.0780 1.9280 1.1790 C.2 1 UNK 0.4181 4 O1 0.3730 2.7120 0.2870 O.2 1 UNK -0.2375 5 C2 0.2720 0.0510 -0.2490 C.3 1 UNK 0.2085 6 C3 0.1110 -1.5210 -0.1660 C.3 1 UNK 0.0397 7 C4 0.3400 -2.2200 -1.5210 C.3 1 UNK 0.0035 8 H 0.9280 -3.2100 1.0320 H 1 UNK 0.0314 @BOND 1 1 6 1 2 1 8 1 3 2 5 1 4 2 3 1 5 3 4 2 6 5 6 1 7 6 7 1 @MOLECULE FDBF01478_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7390 0.3770 0.6550 C.ar 1 UNK 0.0133 2 C1 2.6880 0.4430 -0.3330 C.ar 1 UNK -0.0011 3 C2 4.0000 0.7480 0.0300 C.ar 1 UNK -0.0002 4 C3 4.3190 0.9760 1.3690 C.ar 1 UNK -0.0000 5 C4 3.3250 0.9000 2.3450 C.ar 1 UNK -0.0002 6 C5 2.0140 0.5950 1.9820 C.ar 1 UNK -0.0011 7 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4444 8 C6 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4180 9 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2375 10 C7 0.2920 0.0400 0.2560 C.3 1 UNK 0.1706 11 H 0.1470 -1.0500 0.2110 H 1 UNK 0.0827 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 9 2 11 10 11 1 @MOLECULE FDBF01478_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7390 0.3770 0.6550 C.ar 1 UNK 0.0133 2 C1 2.6880 0.4430 -0.3330 C.ar 1 UNK -0.0011 3 C2 4.0000 0.7480 0.0300 C.ar 1 UNK -0.0002 4 C3 4.3190 0.9760 1.3690 C.ar 1 UNK -0.0000 5 C4 3.3250 0.9000 2.3450 C.ar 1 UNK -0.0002 6 C5 2.0140 0.5950 1.9820 C.ar 1 UNK -0.0011 7 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4444 8 C6 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4180 9 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2375 10 C7 0.2920 0.0400 0.2560 C.3 1 UNK 0.1706 11 H -0.4120 0.5170 0.9540 H 1 UNK 0.0827 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 9 2 11 10 11 1 @MOLECULE FDBF01478_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4260 0.5000 0.0000 C.ar 1 UNK 0.0213 2 C1 2.9810 0.0930 1.2080 C.ar 1 UNK -0.0007 3 C2 4.1070 -0.7300 1.2080 C.ar 1 UNK -0.0002 4 C3 4.6710 -1.1400 0.0000 C.ar 1 UNK -0.0000 5 C4 4.1080 -0.7280 -1.2080 C.ar 1 UNK -0.0002 6 C5 2.9820 0.0950 -1.2080 C.ar 1 UNK -0.0007 7 O 0.0380 0.5680 -0.0010 O.3 1 UNK -0.4461 8 C6 -1.1660 1.2170 -0.0010 C.2 1 UNK 0.2954 9 O1 -1.2880 2.4490 0.0010 O.2 1 UNK -0.2546 10 C7 1.2140 1.3850 0.0010 C.3 1 UNK 0.2347 11 H -2.0080 0.5080 -0.0010 H 1 UNK 0.1512 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 11 1 11 8 9 2 @MOLECULE FDBF01478_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8410 -2.3060 0.0460 C.ar 1 UNK 0.0207 2 C1 -2.2420 -1.0210 0.4120 C.ar 1 UNK -0.0090 3 C2 -3.4110 -0.4780 -0.1210 C.ar 1 UNK -0.0453 4 C3 -4.1780 -1.2190 -1.0190 C.ar 1 UNK -0.0083 5 C4 -3.7770 -2.5040 -1.3850 C.ar 1 UNK -0.0008 6 C5 -2.6080 -3.0470 -0.8530 C.ar 1 UNK -0.0007 7 O 0.4460 -1.9150 0.5700 O.3 1 UNK -0.4360 8 C6 1.6550 -2.3130 1.0620 C.2 1 UNK 0.4185 9 O1 1.9260 -3.4100 1.5300 O.2 1 UNK -0.2375 10 C7 -0.5910 -2.8870 0.6150 C.3 1 UNK 0.2356 11 H -3.7280 0.5350 0.1680 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 7 10 1 10 7 8 1 11 8 9 2 @MOLECULE FDBF01482_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.5310 -3.4880 0.0180 Cl 1 UNK -0.0974 2 C -0.5790 -2.1940 0.5790 C.3 1 UNK 0.1545 3 Cl1 -2.2540 -2.8230 0.4330 Cl 1 UNK -0.0974 4 C1 -0.3570 -0.8790 -0.2460 C.3 1 UNK 0.0066 5 H 0.6600 -0.4620 -0.1940 H 1 UNK 0.0338 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 4 5 1 @MOLECULE FDBF01482_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.5310 -3.4880 0.0180 Cl 1 UNK -0.0974 2 C -0.5790 -2.1940 0.5790 C.3 1 UNK 0.1545 3 Cl1 -2.2540 -2.8230 0.4330 Cl 1 UNK -0.0974 4 C1 -0.3570 -0.8790 -0.2460 C.3 1 UNK 0.0066 5 H -1.1150 -0.1140 -0.0210 H 1 UNK 0.0338 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 4 5 1 @MOLECULE FDBF01484_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0480 1.8240 0.1920 O.3 1 UNK -0.2173 2 C 2.9390 1.2030 0.8200 C.3 1 UNK 0.2159 3 O1 1.7220 -0.8720 0.9830 O.3 1 UNK -0.3514 4 C1 0.8950 -1.3910 -0.0730 C.3 1 UNK 0.1160 5 C2 1.5880 -1.0650 -1.3410 C.2 1 UNK -0.0035 6 C3 2.7220 -0.4180 -1.0800 C.2 1 UNK 0.0030 7 C4 2.8840 -0.2530 0.3890 C.3 1 UNK 0.1697 8 H -0.0890 -0.9000 -0.0380 H 1 UNK 0.0676 @BOND 1 1 2 1 2 2 7 1 3 3 4 1 4 3 7 1 5 4 5 1 6 4 8 1 7 5 6 2 8 6 7 1 @MOLECULE FDBF01486_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9030 0.1640 0.0790 C.2 1 UNK -0.0391 2 C1 4.5250 -0.9820 -0.2610 C.2 1 UNK -0.0482 3 C2 5.7330 -1.0910 -1.1480 C.3 1 UNK 0.0260 4 C3 4.0210 -2.3030 0.2600 C.3 1 UNK 0.0260 5 C4 2.6980 0.3440 0.9560 C.3 1 UNK -0.0008 6 H 1.8710 0.8200 0.4090 H 1 UNK 0.0361 @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 4 1 5 5 6 1 @MOLECULE FDBF01486_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3530 0.8180 0.4700 C.3 1 UNK 0.0300 2 C1 -3.4640 -0.5790 -0.0710 C.2 1 UNK -0.0346 3 C2 -3.7580 -1.7100 0.6010 C.2 1 UNK -0.0524 4 C3 -4.0450 -1.7850 2.0750 C.3 1 UNK 0.0257 5 C4 -3.8190 -3.0340 -0.1390 C.3 1 UNK -0.0045 6 H -2.8670 -3.5850 -0.1290 H 1 UNK 0.0358 @BOND 1 1 2 1 2 2 3 2 3 3 5 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF01488_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9030 0.1640 0.0790 C.2 1 UNK -0.0613 2 C1 4.5250 -0.9820 -0.2610 C.2 1 UNK -0.0519 3 C2 5.7330 -1.0910 -1.1480 C.3 1 UNK 0.0257 4 C3 4.0210 -2.3030 0.2600 C.3 1 UNK 0.0257 5 H 3.0200 0.2950 0.7220 H 1 UNK 0.0618 @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 4 1 @MOLECULE FDBF01488_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4640 -0.5790 -0.0710 C.2 1 UNK -0.0094 2 C1 -3.7580 -1.7100 0.6010 C.2 1 UNK -0.0482 3 C2 -4.0450 -1.7850 2.0750 C.3 1 UNK 0.0260 4 C3 -3.8190 -3.0340 -0.1390 C.3 1 UNK -0.0042 5 H -2.8670 -3.5850 -0.1290 H 1 UNK 0.0358 @BOND 1 1 2 2 2 2 4 1 3 2 3 1 4 4 5 1 @MOLECULE FDBF01492_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7880 0.1320 1.2200 C.3 1 UNK -0.0238 2 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 3 C1 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1545 4 C2 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0327 5 C3 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0288 6 C4 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1542 7 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 8 C5 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 9 C6 -1.0610 1.7460 0.6650 C.3 1 UNK 0.0027 10 H -4.3760 -0.7910 1.1060 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 10 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 8 1 10 6 7 1 @MOLECULE FDBF01492_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7880 0.1320 1.2200 C.3 1 UNK 0.0027 2 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 3 C1 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1542 4 C2 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0288 5 C3 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0327 6 C4 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1545 7 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 8 C5 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 9 C6 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0238 10 H -0.5390 2.7110 0.7320 H 1 UNK 0.0313 @BOND 1 1 5 1 2 2 3 1 3 3 8 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 8 1 9 6 7 1 10 9 10 1 @MOLECULE FDBF01492_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3340 3.0890 0.7580 C.3 1 UNK -0.0263 2 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 3 C1 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1545 4 C2 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0327 5 C3 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0355 6 C4 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1546 7 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 8 C5 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 9 C6 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0019 10 H 0.6320 3.0000 1.2780 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 10 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 8 1 10 6 7 1 @MOLECULE FDBF01492_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3340 3.0890 0.7580 C.3 1 UNK 0.0001 2 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 3 C1 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1542 4 C2 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0290 5 C3 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0107 6 C4 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1507 7 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2234 8 C5 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0654 9 C6 -1.0610 1.7460 0.6650 C.3 1 UNK 0.0023 10 H -3.6280 0.2570 0.8500 H 1 UNK 0.0341 @BOND 1 1 9 1 2 2 3 1 3 3 8 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 10 1 9 6 8 1 10 6 7 1 @MOLECULE FDBF01492_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3340 3.0890 0.7580 C.3 1 UNK -0.0263 2 C1 -3.7880 0.1320 1.2200 C.3 1 UNK 0.0027 3 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 4 C2 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1545 5 C3 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0327 6 C4 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0330 7 C5 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1545 8 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 9 C6 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 10 C7 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0019 11 H 0.6320 3.0000 1.2780 H 1 UNK 0.0313 @BOND 1 1 10 1 2 1 11 1 3 2 6 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 9 1 11 7 8 1 @MOLECULE FDBF01492_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3340 3.0890 0.7580 C.3 1 UNK 0.0001 2 C1 -3.7880 0.1320 1.2200 C.3 1 UNK -0.0238 3 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 4 C2 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1545 5 C3 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0327 6 C4 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0288 7 C5 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1542 8 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 9 C6 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 10 C7 -1.0610 1.7460 0.6650 C.3 1 UNK 0.0026 11 H -4.3760 -0.7910 1.1060 H 1 UNK 0.0313 @BOND 1 1 10 1 2 2 6 1 3 2 11 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 9 1 11 7 8 1 @MOLECULE FDBF01500_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2690 -0.9160 0.6860 N.3 1 UNK -0.2946 2 C 0.9610 0.1530 1.4160 C.3 1 UNK 0.0903 3 C1 2.1100 0.7300 0.5860 C.3 1 UNK 0.1079 4 N1 3.0130 -0.3390 0.1430 N.pl3 1 UNK -0.3046 5 C2 2.3670 -1.4950 -0.4860 C.3 1 UNK 0.1079 6 C3 1.2090 -2.0000 0.3780 C.3 1 UNK 0.0903 7 Cl 7.5280 1.7430 1.4700 Cl 1 UNK -0.0822 8 C4 6.4880 0.9810 0.3300 C.ar 1 UNK 0.0589 9 C5 5.1870 0.6340 0.6950 C.ar 1 UNK 0.0259 10 C6 4.3180 0.0110 -0.2230 C.ar 1 UNK 0.0488 11 C7 4.8010 -0.2500 -1.5210 C.ar 1 UNK 0.0146 12 C8 6.1020 0.0980 -1.8860 C.ar 1 UNK 0.0021 13 C9 6.9450 0.7140 -0.9610 C.ar 1 UNK 0.0115 14 H -0.5800 -1.2960 1.2730 H 1 UNK 0.1233 @BOND 1 1 6 1 2 1 14 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 6 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01500_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8600 -1.4220 1.4670 C.3 1 UNK 0.0460 2 N 0.2690 -0.9160 0.6860 N.3 1 UNK -0.2738 3 C1 0.9610 0.1530 1.4160 C.3 1 UNK 0.0936 4 C2 2.1100 0.7300 0.5860 C.3 1 UNK 0.1081 5 N1 3.0130 -0.3390 0.1430 N.pl3 1 UNK -0.3046 6 C3 2.3670 -1.4950 -0.4860 C.3 1 UNK 0.1081 7 C4 1.2090 -2.0000 0.3780 C.3 1 UNK 0.0936 8 Cl 7.5280 1.7430 1.4700 Cl 1 UNK -0.0822 9 C5 6.4880 0.9810 0.3300 C.ar 1 UNK 0.0589 10 C6 5.1870 0.6340 0.6950 C.ar 1 UNK 0.0259 11 C7 4.3180 0.0110 -0.2230 C.ar 1 UNK 0.0488 12 C8 4.8010 -0.2500 -1.5210 C.ar 1 UNK 0.0146 13 C9 6.1020 0.0980 -1.8860 C.ar 1 UNK 0.0021 14 C10 6.9450 0.7140 -0.9610 C.ar 1 UNK 0.0115 15 H -1.4230 -2.1940 0.9220 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 15 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 7 1 10 8 9 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01500_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6430 -2.4970 0.7090 C.3 1 UNK -0.0090 2 C1 -0.8600 -1.4220 1.4670 C.3 1 UNK 0.0676 3 N 0.2690 -0.9160 0.6860 N.3 1 UNK -0.2701 4 C2 0.9610 0.1530 1.4160 C.3 1 UNK 0.0938 5 C3 2.1100 0.7300 0.5860 C.3 1 UNK 0.1081 6 N1 3.0130 -0.3390 0.1430 N.pl3 1 UNK -0.3046 7 C4 2.3670 -1.4950 -0.4860 C.3 1 UNK 0.1081 8 C5 1.2090 -2.0000 0.3780 C.3 1 UNK 0.0938 9 Cl 7.5280 1.7430 1.4700 Cl 1 UNK -0.0822 10 C6 6.4880 0.9810 0.3300 C.ar 1 UNK 0.0589 11 C7 5.1870 0.6340 0.6950 C.ar 1 UNK 0.0259 12 C8 4.3180 0.0110 -0.2230 C.ar 1 UNK 0.0488 13 C9 4.8010 -0.2500 -1.5210 C.ar 1 UNK 0.0146 14 C10 6.1020 0.0980 -1.8860 C.ar 1 UNK 0.0021 15 C11 6.9450 0.7140 -0.9610 C.ar 1 UNK 0.0115 16 H -2.0650 -2.1610 -0.2510 H 1 UNK 0.0327 @BOND 1 1 16 1 2 1 2 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 1 11 9 10 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01500_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9160 -2.4250 0.3890 N.3 1 UNK -0.2738 2 C -1.6960 -2.7630 -0.8070 C.3 1 UNK 0.0936 3 C1 -3.1950 -2.5710 -0.5590 C.3 1 UNK 0.1081 4 N1 -3.4650 -1.2190 -0.0630 N.pl3 1 UNK -0.3046 5 C2 -2.6300 -0.7750 1.0600 C.3 1 UNK 0.1081 6 C3 -1.1500 -1.0240 0.7590 C.3 1 UNK 0.0936 7 Cl -6.4200 2.9270 -0.6180 Cl 1 UNK -0.0822 8 C4 -6.2070 1.2280 -0.4390 C.ar 1 UNK 0.0589 9 C5 -4.9240 0.6940 -0.3220 C.ar 1 UNK 0.0259 10 C6 -4.7530 -0.6820 -0.1760 C.ar 1 UNK 0.0488 11 C7 -5.8640 -1.5250 -0.1480 C.ar 1 UNK 0.0146 12 C8 -7.1470 -0.9910 -0.2650 C.ar 1 UNK 0.0021 13 C9 -7.3190 0.3860 -0.4110 C.ar 1 UNK 0.0115 14 C10 0.5080 -2.6640 0.1570 C.3 1 UNK 0.0460 15 H 1.0690 -2.7530 1.0990 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 14 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF01501_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2280 -2.0310 -0.6230 C.3 1 UNK -0.0250 2 C1 -1.6430 -2.4970 0.7090 C.3 1 UNK 0.0128 3 C2 -0.8600 -1.4220 1.4670 C.3 1 UNK 0.0719 4 N 0.2690 -0.9160 0.6860 N.3 1 UNK -0.2698 5 C3 0.9610 0.1530 1.4160 C.3 1 UNK 0.0938 6 C4 2.1100 0.7300 0.5860 C.3 1 UNK 0.1081 7 N1 3.0130 -0.3390 0.1430 N.pl3 1 UNK -0.3046 8 C5 2.3670 -1.4950 -0.4860 C.3 1 UNK 0.1081 9 C6 1.2090 -2.0000 0.3780 C.3 1 UNK 0.0938 10 Cl 7.5280 1.7430 1.4700 Cl 1 UNK -0.0822 11 C7 6.4880 0.9810 0.3300 C.ar 1 UNK 0.0589 12 C8 5.1870 0.6340 0.6950 C.ar 1 UNK 0.0259 13 C9 4.3180 0.0110 -0.2230 C.ar 1 UNK 0.0488 14 C10 4.8010 -0.2500 -1.5210 C.ar 1 UNK 0.0146 15 C11 6.1020 0.0980 -1.8860 C.ar 1 UNK 0.0021 16 C12 6.9450 0.7140 -0.9610 C.ar 1 UNK 0.0115 17 H -2.9490 -1.2090 -0.5020 H 1 UNK 0.0313 @BOND 1 1 17 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 13 1 11 8 9 1 12 10 11 1 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01503_H_1 8 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2180 -0.1590 -0.7570 C.3 1 UNK -0.0224 2 C1 3.9120 -1.4290 -0.1960 C.3 1 UNK -0.0039 3 C2 5.3150 -1.2580 -0.7930 C.3 1 UNK -0.0003 4 C3 5.5440 0.0950 -0.1140 C.3 1 UNK -0.0003 5 C4 4.3450 0.9140 -0.6430 C.3 1 UNK -0.0042 6 C5 5.2350 -0.3040 1.3090 C.3 1 UNK -0.0000 7 C6 4.2590 -1.2230 1.2600 C.3 1 UNK -0.0003 8 H 2.2850 0.1270 -0.2490 H 1 UNK 0.0316 @BOND 1 1 5 1 2 1 8 1 3 1 2 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 4 6 1 9 6 7 1 @MOLECULE FDBF01503_H_2 8 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3910 1.9280 -0.4080 C.3 1 UNK -0.0003 2 C1 0.0090 0.4280 -0.5930 C.3 1 UNK -0.0042 3 C2 1.0210 -0.2770 0.3580 C.3 1 UNK -0.0224 4 C3 1.9430 0.8840 0.8080 C.3 1 UNK -0.0039 5 C4 0.9100 1.9890 1.0330 C.3 1 UNK -0.0003 6 C5 2.7540 1.4670 -0.3630 C.3 1 UNK -0.0003 7 C6 1.6890 2.1920 -1.1970 C.3 1 UNK -0.0000 8 H 1.5460 -1.1210 -0.1130 H 1 UNK 0.0316 @BOND 1 1 7 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 6 1 8 4 5 1 9 6 7 1 @MOLECULE FDBF01503_H_3 8 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.7480 -0.4560 1.3540 C.3 1 UNK -0.0042 2 C1 10.5780 -1.2370 1.0300 C.3 1 UNK -0.0003 3 C2 9.5090 -1.1860 2.0820 C.3 1 UNK -0.0000 4 C3 10.0750 -1.2110 3.5360 C.3 1 UNK -0.0000 5 C4 10.2860 0.1560 3.2080 C.3 1 UNK -0.0000 6 C5 11.5760 0.4170 2.3520 C.3 1 UNK -0.0003 7 C6 13.0420 -0.8510 0.7600 C.3 1 UNK -0.0264 8 H 13.2470 -1.8850 1.0740 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 2 1 3 1 6 1 4 2 3 1 5 3 5 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 1 @MOLECULE FDBF01503_H_4 7 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.7480 -0.4560 1.3540 C.3 1 UNK -0.0225 2 C1 10.5780 -1.2370 1.0300 C.3 1 UNK -0.0042 3 C2 9.5090 -1.1860 2.0820 C.3 1 UNK -0.0003 4 C3 10.0750 -1.2110 3.5360 C.3 1 UNK -0.0000 5 C4 10.2860 0.1560 3.2080 C.3 1 UNK -0.0003 6 C5 11.5760 0.4170 2.3520 C.3 1 UNK -0.0042 7 H 12.7120 -0.7500 0.9120 H 1 UNK 0.0316 @BOND 1 1 7 1 2 1 2 1 3 1 6 1 4 2 3 1 5 3 5 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF01504_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9440 -4.5530 -0.7080 C.2 1 UNK -0.0077 2 C1 6.1600 -5.2820 -1.8080 C.2 1 UNK -0.0034 3 N 5.4580 -2.2580 -0.3110 N.3 1 UNK -0.2407 4 C2 4.8620 -3.5280 -0.5860 C.3 1 UNK 0.1101 5 H 4.8690 -1.3390 -0.1740 H 1 UNK 0.1417 @BOND 1 1 2 2 2 1 4 1 3 3 4 1 4 3 5 1 @MOLECULE FDBF01505_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5700 0.2290 0.1840 S.3 1 UNK -0.1112 2 O 3.2890 1.0480 -1.0290 O.2 1 UNK -0.3717 3 O1 3.2900 -1.0130 0.4000 O.2 1 UNK -0.3717 4 O2 2.3020 1.1490 1.2740 O.3 1 UNK -0.2910 5 C 1.0530 -0.1260 -0.6460 C.3 1 UNK 0.1002 6 H 0.4220 -0.8050 -0.0520 H 1 UNK 0.0554 @BOND 1 1 2 2 2 1 5 1 3 1 3 2 4 1 4 1 5 5 6 1 @MOLECULE FDBF01505_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0160 0.4870 -0.0090 O.3 1 UNK -0.2533 2 S -4.5170 -0.1560 0.0100 S.O2 1 UNK 0.0926 3 O1 -4.7490 -0.7980 1.2880 O.2 1 UNK -0.1466 4 O2 -4.7670 -0.8340 -1.2460 O.2 1 UNK -0.1466 5 C -5.4020 1.3820 -0.0050 C.3 1 UNK 0.2095 6 H -2.1510 -0.1910 -0.0060 H 1 UNK 0.2445 @BOND 1 1 6 1 2 1 2 1 3 2 4 2 4 2 5 1 5 2 3 2 @MOLECULE FDBF01506_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1800 -1.0650 0.1760 C.3 1 UNK -0.0031 2 S 2.5700 0.2290 0.1840 S.3 1 UNK -0.1074 3 O 3.2890 1.0480 -1.0290 O.2 1 UNK -0.3714 4 O1 3.2900 -1.0130 0.4000 O.2 1 UNK -0.3714 5 O2 2.3020 1.1490 1.2740 O.3 1 UNK -0.2908 6 C1 1.0530 -0.1260 -0.6460 C.3 1 UNK 0.1213 7 H -0.7640 -1.3130 -0.3310 H 1 UNK 0.0330 @BOND 1 1 6 1 2 1 7 1 3 2 3 2 4 2 6 1 5 2 4 2 6 2 5 1 @MOLECULE FDBF01506_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 S 6.5660 2.6000 0.0350 S.3 1 UNK -0.1074 2 O 7.2280 3.4360 -1.2000 O.2 1 UNK -0.3714 3 O1 6.9990 3.1950 1.2860 O.3 1 UNK -0.2908 4 O2 5.1620 2.3770 -0.2540 O.2 1 UNK -0.3714 5 C 7.4450 1.0890 -0.2150 C.3 1 UNK 0.1213 6 C1 7.1990 0.0890 0.8980 C.3 1 UNK -0.0031 7 H 6.1320 -0.1560 1.0080 H 1 UNK 0.0330 @BOND 1 1 2 2 2 1 4 2 3 1 5 1 4 1 3 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF01507_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1800 -1.0650 0.1760 C.3 1 UNK 0.0186 2 C1 -1.1280 -1.4090 -0.5270 C.3 1 UNK -0.0247 3 S 2.5700 0.2290 0.1840 S.3 1 UNK -0.1071 4 O 3.2890 1.0480 -1.0290 O.2 1 UNK -0.3714 5 O1 3.2900 -1.0130 0.4000 O.2 1 UNK -0.3714 6 O2 2.3020 1.1490 1.2740 O.3 1 UNK -0.2908 7 C2 1.0530 -0.1260 -0.6460 C.3 1 UNK 0.1254 8 H -1.7500 -0.5210 -0.7190 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 2 1 3 2 8 1 4 3 4 2 5 3 7 1 6 3 5 2 7 3 6 1 @MOLECULE FDBF01507_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.9900 1.3490 0.3470 S.O2 1 UNK -0.0307 2 O -2.4940 0.9960 -0.9690 O.2 1 UNK -0.1764 3 O1 -2.0940 1.8600 1.3660 O.2 1 UNK -0.1764 4 C -4.8800 4.8700 -0.6170 C.3 1 UNK 0.0018 5 C1 -4.3650 6.1550 -1.2460 C.3 1 UNK 0.0001 6 C2 -3.7640 3.8390 -0.4570 C.3 1 UNK 0.0250 7 C3 -4.2920 2.5430 0.1380 C.3 1 UNK 0.1468 8 H -3.5540 0.5070 0.7740 H 1 UNK 0.2099 @BOND 1 1 2 2 2 1 7 1 3 1 8 1 4 1 3 2 5 4 5 1 6 4 6 1 7 6 7 1 @MOLECULE FDBF01507_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8630 -5.4890 5.4530 C.3 1 UNK 0.0250 2 C1 2.7770 -4.0650 4.9730 C.3 1 UNK 0.0250 3 C2 2.9820 -5.1820 3.9830 C.3 1 UNK 0.1255 4 O 0.3780 -4.9840 3.6140 O.2 1 UNK -0.1765 5 S 1.5160 -5.6350 2.9900 S.O2 1 UNK -0.0323 6 O1 1.8630 -5.3030 1.6270 O.2 1 UNK -0.1765 7 H 1.3630 -6.7180 3.1140 H 1 UNK 0.2098 @BOND 1 1 3 1 2 1 2 1 3 2 3 1 4 3 5 1 5 4 5 2 6 5 6 2 7 5 7 1 @MOLECULE FDBF01509_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0680 -0.0110 -0.6990 C.ar 1 UNK 0.1330 2 C1 1.5280 -1.1810 -0.1070 C.ar 1 UNK 0.0323 3 C2 2.7680 -1.1880 0.5300 C.ar 1 UNK -0.0192 4 C3 3.5390 -0.0270 0.5700 C.ar 1 UNK -0.0083 5 C4 3.0700 1.1430 -0.0280 C.ar 1 UNK -0.0192 6 C5 1.8290 1.1510 -0.6650 C.ar 1 UNK 0.0323 7 C6 3.8940 2.3850 0.0150 C.3 1 UNK 0.0311 8 C7 3.2710 -2.4390 1.1690 C.3 1 UNK 0.0311 9 O -0.1530 -0.0030 -1.3260 O.3 1 UNK -0.5055 10 H -0.9180 -0.6910 -0.9360 H 1 UNK 0.2922 @BOND 1 1 9 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 5 7 1 10 9 10 1 @MOLECULE FDBF01510_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1390 -0.8890 -0.8240 C.3 1 UNK 0.1805 2 C1 1.0680 -0.0110 -0.6990 C.ar 1 UNK 0.1375 3 C2 1.5280 -1.1810 -0.1070 C.ar 1 UNK 0.0326 4 C3 2.7680 -1.1880 0.5300 C.ar 1 UNK -0.0192 5 C4 3.5390 -0.0270 0.5700 C.ar 1 UNK -0.0083 6 C5 3.0700 1.1430 -0.0280 C.ar 1 UNK -0.0192 7 C6 1.8290 1.1510 -0.6650 C.ar 1 UNK 0.0326 8 C7 3.8940 2.3850 0.0150 C.3 1 UNK 0.0311 9 C8 3.2710 -2.4390 1.1690 C.3 1 UNK 0.0311 10 O -0.1530 -0.0030 -1.3260 O.3 1 UNK -0.4799 11 H -2.1310 -0.4460 -0.9940 H 1 UNK 0.0811 @BOND 1 1 10 1 2 1 11 1 3 2 10 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 4 9 1 9 5 6 ar 10 6 7 ar 11 6 8 1 @MOLECULE FDBF01521_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0918 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1959 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0722 4 O -1.3280 4.1130 -0.1970 O.3 1 UNK -0.4714 5 C2 -0.1700 4.4380 0.5680 C.3 1 UNK 0.2525 6 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0121 7 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0005 8 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK 0.0366 9 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK 0.1387 10 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK 0.0366 11 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0005 12 H -3.7030 -1.2870 1.5220 H 1 UNK 0.0519 @BOND 1 1 3 1 2 1 6 1 3 1 12 1 4 2 3 3 5 4 9 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01521_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1316 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1955 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0780 4 O -1.3280 4.1130 -0.1970 O.3 1 UNK -0.4720 5 C2 -0.1700 4.4380 0.5680 C.3 1 UNK 0.2524 6 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0075 7 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0086 8 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0112 9 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK 0.1309 10 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK 0.0360 11 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0001 12 H -3.4650 3.1580 -1.4530 H 1 UNK 0.0660 @BOND 1 1 3 1 2 1 6 1 3 2 3 3 4 4 9 1 5 4 5 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01521_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0796 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1959 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0712 4 O -1.3280 4.1130 -0.1970 O.3 1 UNK -0.4714 5 C2 -0.1700 4.4380 0.5680 C.3 1 UNK 0.2525 6 C3 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0153 7 C4 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0131 8 C5 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0005 9 C6 -2.9700 2.4620 -0.7590 C.ar 1 UNK 0.0366 10 C7 -1.8380 2.8590 -0.0460 C.ar 1 UNK 0.1387 11 C8 -1.2200 1.9680 0.8320 C.ar 1 UNK 0.0366 12 C9 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0005 13 H -3.7030 -1.2870 1.5220 H 1 UNK 0.0509 @BOND 1 1 3 1 2 1 6 1 3 1 7 1 4 1 13 1 5 2 3 3 6 4 10 1 7 4 5 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01521_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1093 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1956 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0762 4 O -1.3280 4.1130 -0.1970 O.3 1 UNK -0.4714 5 C2 -0.1700 4.4380 0.5680 C.3 1 UNK 0.2525 6 C3 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0067 7 C4 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0085 8 C5 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0002 9 C6 -2.9700 2.4620 -0.7590 C.ar 1 UNK 0.0366 10 C7 -1.8380 2.8590 -0.0460 C.ar 1 UNK 0.1387 11 C8 -1.2200 1.9680 0.8320 C.ar 1 UNK 0.0366 12 C9 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0002 13 H -1.8420 -1.9880 -0.9140 H 1 UNK 0.0326 @BOND 1 1 3 1 2 1 6 1 3 1 7 1 4 2 3 3 5 4 10 1 6 4 5 1 7 6 13 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01521_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1136 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1956 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0765 4 O -1.3280 4.1130 -0.1970 O.3 1 UNK -0.4720 5 C2 -0.1700 4.4380 0.5680 C.3 1 UNK 0.2524 6 C3 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0210 7 C4 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0088 8 C5 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0086 9 C6 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0112 10 C7 -1.8380 2.8590 -0.0460 C.ar 1 UNK 0.1309 11 C8 -1.2200 1.9680 0.8320 C.ar 1 UNK 0.0360 12 C9 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0002 13 H -3.4650 3.1580 -1.4530 H 1 UNK 0.0660 @BOND 1 1 3 1 2 1 6 1 3 1 7 1 4 2 3 3 5 4 10 1 6 4 5 1 7 7 8 ar 8 7 12 ar 9 8 9 ar 10 9 13 1 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01522_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1360 -1.9900 0.5230 C.3 1 UNK 0.0219 2 C1 1.4090 -2.1770 -0.8080 C.3 1 UNK -0.0217 3 C2 3.1840 -0.9080 0.4350 C.ar 1 UNK -0.0195 4 C3 4.4880 -1.2300 0.0610 C.ar 1 UNK 0.0326 5 C4 5.4570 -0.2290 -0.0220 C.ar 1 UNK 0.1384 6 C5 5.1200 1.0930 0.2700 C.ar 1 UNK 0.0369 7 C6 3.8160 1.4140 0.6440 C.ar 1 UNK 0.0028 8 C7 2.8470 0.4140 0.7260 C.ar 1 UNK -0.0041 9 O 6.7280 -0.5550 -0.3880 O.3 1 UNK -0.4714 10 C8 6.9890 -1.9290 -0.6700 C.3 1 UNK 0.2525 11 H 0.6360 -2.9560 -0.7290 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 3 1 3 2 11 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF01522_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1360 -1.9900 0.5230 C.3 1 UNK 0.0265 2 C1 1.4090 -2.1770 -0.8080 C.3 1 UNK 0.0050 3 C2 3.1840 -0.9080 0.4350 C.ar 1 UNK -0.0192 4 C3 4.4880 -1.2300 0.0610 C.ar 1 UNK 0.0320 5 C4 5.4570 -0.2290 -0.0220 C.ar 1 UNK 0.1306 6 C5 5.1200 1.0930 0.2700 C.ar 1 UNK -0.0110 7 C6 3.8160 1.4140 0.6440 C.ar 1 UNK -0.0057 8 C7 2.8470 0.4140 0.7260 C.ar 1 UNK -0.0047 9 O 6.7280 -0.5550 -0.3880 O.3 1 UNK -0.4720 10 C8 6.9890 -1.9290 -0.6700 C.3 1 UNK 0.2524 11 H 5.8770 1.8890 0.2080 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF01522_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8770 2.6800 1.1800 O.3 1 UNK -0.4799 2 C 3.9830 -2.2090 -0.1190 C.3 1 UNK 0.0050 3 C1 1.9080 -0.9560 0.4550 C.ar 1 UNK -0.0192 4 C2 2.2550 0.2850 0.9930 C.ar 1 UNK 0.0326 5 C3 1.5230 1.4310 0.6630 C.ar 1 UNK 0.1378 6 C4 0.4240 1.3270 -0.1950 C.ar 1 UNK 0.0369 7 C5 0.0640 0.0780 -0.7130 C.ar 1 UNK 0.0028 8 C6 0.8010 -1.0630 -0.3900 C.ar 1 UNK -0.0041 9 C7 2.7400 -2.1870 0.7910 C.3 1 UNK 0.0265 10 C8 3.0760 2.7210 1.9670 C.3 1 UNK 0.1805 11 H 3.9630 2.5240 1.3470 H 1 UNK 0.0811 @BOND 1 1 5 1 2 1 10 1 3 2 9 1 4 3 8 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 10 11 1 @MOLECULE FDBF01523_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0608 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1962 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0671 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0101 5 C3 -3.8230 -1.3520 1.9900 C.3 1 UNK 0.0094 6 C4 -4.2710 -2.7820 2.3370 C.3 1 UNK 0.0007 7 C5 -4.9060 -0.3710 2.4800 C.3 1 UNK 0.0007 8 C6 -1.6370 -1.9030 -1.2980 C.3 1 UNK 0.0007 9 H -3.0280 -0.1270 0.3360 H 1 UNK 0.0466 @BOND 1 1 3 1 2 1 4 1 3 1 9 1 4 1 5 1 5 2 3 3 6 4 8 1 7 5 6 1 8 5 7 1 @MOLECULE FDBF01523_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0911 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1959 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0721 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0106 5 C3 -3.8230 -1.3520 1.9900 C.3 1 UNK 0.0141 6 C4 -4.2710 -2.7820 2.3370 C.3 1 UNK 0.0011 7 C5 -4.9060 -0.3710 2.4800 C.3 1 UNK 0.0011 8 C6 -1.6370 -1.9030 -1.2980 C.3 1 UNK -0.0253 9 H -0.9350 -2.6980 -1.5900 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 5 4 8 1 6 5 6 1 7 5 7 1 8 8 9 1 @MOLECULE FDBF01525_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8740 2.0730 0.8820 C.3 1 UNK -0.0045 2 C1 -1.5960 2.1170 0.0170 C.3 1 UNK -0.0214 3 C2 -0.3250 -0.0860 0.4450 C.3 1 UNK 0.1051 4 C3 -1.0070 -0.2910 1.7210 C.1 1 UNK 0.0731 5 N -1.5430 -0.4520 2.7350 N.1 1 UNK -0.1959 6 C4 -1.2480 0.7080 -0.5110 C.3 1 UNK 0.0120 7 H -1.6910 2.8240 -0.8210 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 7 1 3 2 6 1 4 3 6 1 5 3 4 1 6 4 5 3 @MOLECULE FDBF01525_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8740 2.0730 0.8820 C.3 1 UNK 0.0000 2 C1 -1.5960 2.1170 0.0170 C.3 1 UNK 0.0007 3 C2 -0.3250 -0.0860 0.4450 C.3 1 UNK 0.0696 4 C3 -1.0070 -0.2910 1.7210 C.1 1 UNK 0.0678 5 N -1.5430 -0.4520 2.7350 N.1 1 UNK -0.1962 6 C4 -1.2480 0.7080 -0.5110 C.3 1 UNK 0.0108 7 H 0.6280 0.4360 0.6190 H 1 UNK 0.0473 @BOND 1 1 2 1 2 2 6 1 3 3 6 1 4 3 7 1 5 3 4 1 6 4 5 3 @MOLECULE FDBF01526_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0919 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1959 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0722 4 C2 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0093 5 C3 -3.4830 1.1760 -0.5950 C.ar 1 UNK 0.0333 6 C4 -2.9700 2.4620 -0.7590 C.ar 1 UNK 0.1384 7 C5 -1.8380 2.8590 -0.0460 C.ar 1 UNK 0.0369 8 C6 -1.2200 1.9680 0.8320 C.ar 1 UNK 0.0028 9 C7 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0034 10 O -3.5830 3.3230 -1.6190 O.3 1 UNK -0.4714 11 C8 -4.7340 2.8400 -2.3080 C.3 1 UNK 0.2525 12 H -3.7030 -1.2870 1.5220 H 1 UNK 0.0519 @BOND 1 1 3 1 2 1 4 1 3 1 12 1 4 2 3 3 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF01526_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1317 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1955 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0780 4 C2 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0041 5 C3 -3.4830 1.1760 -0.5950 C.ar 1 UNK 0.0331 6 C4 -2.9700 2.4620 -0.7590 C.ar 1 UNK 0.1306 7 C5 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0110 8 C6 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0056 9 C7 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0036 10 O -3.5830 3.3230 -1.6190 O.3 1 UNK -0.4720 11 C8 -4.7340 2.8400 -2.3080 C.3 1 UNK 0.2524 12 H -1.4270 3.8710 -0.1680 H 1 UNK 0.0660 @BOND 1 1 3 1 2 1 4 1 3 2 3 3 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 10 1 8 6 7 ar 9 7 12 1 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF01526_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0797 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1959 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0712 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0153 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0103 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK 0.0333 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK 0.1384 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK 0.0369 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK 0.0028 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0034 11 O -3.5830 3.3230 -1.6190 O.3 1 UNK -0.4714 12 C9 -4.7340 2.8400 -2.3080 C.3 1 UNK 0.2525 13 H -3.7030 -1.2870 1.5220 H 1 UNK 0.0509 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 13 1 5 2 3 3 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF01526_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1094 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1956 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0762 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0067 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0057 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK 0.0336 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK 0.1385 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK 0.0369 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK 0.0028 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0031 11 O -3.5830 3.3230 -1.6190 O.3 1 UNK -0.4714 12 C9 -4.7340 2.8400 -2.3080 C.3 1 UNK 0.2525 13 H -1.8420 -1.9880 -0.9140 H 1 UNK 0.0326 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 5 4 13 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF01526_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1137 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1956 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0765 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0210 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0054 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK 0.0330 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK 0.1306 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0110 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0056 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0037 11 O -3.5830 3.3230 -1.6190 O.3 1 UNK -0.4720 12 C9 -4.7340 2.8400 -2.3080 C.3 1 UNK 0.2524 13 H -1.4270 3.8710 -0.1680 H 1 UNK 0.0660 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 11 1 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF01527_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1360 -1.9900 0.5230 C.3 1 UNK 0.0219 2 C1 1.4090 -2.1770 -0.8080 C.3 1 UNK -0.0217 3 C2 3.1840 -0.9080 0.4350 C.ar 1 UNK -0.0193 4 C3 4.4880 -1.2300 0.0610 C.ar 1 UNK 0.0358 5 C4 5.4570 -0.2290 -0.0220 C.ar 1 UNK 0.1721 6 C5 5.1200 1.0930 0.2700 C.ar 1 UNK 0.1724 7 C6 3.8160 1.4140 0.6440 C.ar 1 UNK 0.0397 8 C7 2.8470 0.4140 0.7260 C.ar 1 UNK -0.0010 9 O 6.0570 2.0790 0.1930 O.3 1 UNK -0.4684 10 C8 5.6310 3.4030 0.5070 C.3 1 UNK 0.2526 11 O1 6.7280 -0.5550 -0.3880 O.3 1 UNK -0.4684 12 C9 6.9890 -1.9290 -0.6700 C.3 1 UNK 0.2526 13 H 0.6360 -2.9560 -0.7290 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 3 1 3 2 13 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 9 1 10 6 7 ar 11 7 8 ar 12 9 10 1 13 11 12 1 @MOLECULE FDBF01527_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3010 2.4750 -0.5220 O.3 1 UNK -0.4684 2 C -1.4090 2.2670 -1.4070 C.3 1 UNK 0.2526 3 O1 1.8770 2.6800 1.1800 O.3 1 UNK -0.4769 4 C1 3.9830 -2.2090 -0.1190 C.3 1 UNK 0.0050 5 C2 1.9080 -0.9560 0.4550 C.ar 1 UNK -0.0190 6 C3 2.2550 0.2850 0.9930 C.ar 1 UNK 0.0358 7 C4 1.5230 1.4310 0.6630 C.ar 1 UNK 0.1714 8 C5 0.4240 1.3270 -0.1950 C.ar 1 UNK 0.1723 9 C6 0.0640 0.0780 -0.7130 C.ar 1 UNK 0.0397 10 C7 0.8010 -1.0630 -0.3900 C.ar 1 UNK -0.0009 11 C8 2.7400 -2.1870 0.7910 C.3 1 UNK 0.0265 12 C9 3.0760 2.7210 1.9670 C.3 1 UNK 0.1807 13 H 3.9630 2.5240 1.3470 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 8 1 3 3 7 1 4 3 12 1 5 4 11 1 6 5 10 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 12 13 1 @MOLECULE FDBF01528_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2686 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2615 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.2301 4 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4714 5 C1 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.2525 6 C2 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0578 7 C3 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0048 8 C4 -4.2620 -0.2440 -1.2740 C.ar 1 UNK 0.0033 9 C5 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.0369 10 C6 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1389 11 C7 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0415 12 H -0.0540 2.8040 -0.1380 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 12 1 5 4 10 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01528_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2667 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2842 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.0837 4 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4714 5 C1 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.2525 6 C2 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0591 7 C3 -3.2680 0.6660 -0.9140 C.ar 1 UNK -0.0035 8 C4 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0419 9 C5 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.0286 10 C6 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1383 11 C7 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0415 12 H -4.7080 -0.1880 -2.2780 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 4 10 1 5 4 5 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01528_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2667 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2843 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.0837 4 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4720 5 C1 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.2524 6 C2 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0596 7 C3 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0042 8 C4 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0052 9 C5 -4.6830 -1.2140 -0.3640 C.ar 1 UNK -0.0109 10 C6 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1311 11 C7 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0409 12 H -5.4660 -1.9320 -0.6480 H 1 UNK 0.0660 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 4 10 1 5 4 5 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 12 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01528_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0519 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK -0.0404 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0051 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0363 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1388 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0409 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4714 8 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2667 9 C6 0.3890 0.2300 1.4400 C.2 1 UNK 0.2837 10 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.0837 11 C7 -4.4220 1.0710 0.0910 C.3 1 UNK 0.2525 12 H 0.5410 -2.3430 0.5070 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 6 ar 3 1 9 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar 10 7 11 1 11 8 9 2 12 9 10 am @MOLECULE FDBF01528_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4180 2.3350 -0.3710 C.3 1 UNK 0.1805 2 C1 -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.1382 3 C2 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.0369 4 C3 -1.9450 -2.2060 0.4110 C.ar 1 UNK 0.0033 5 C4 -0.5780 -2.1500 0.6840 C.ar 1 UNK 0.0048 6 C5 0.1510 -1.0050 0.3640 C.ar 1 UNK 0.0597 7 C6 -0.4860 0.0850 -0.2290 C.ar 1 UNK 0.0415 8 O 2.0370 -1.6480 1.5660 O.2 1 UNK -0.2667 9 C7 1.5760 -0.9470 0.6500 C.2 1 UNK 0.2843 10 N 2.3310 -0.0990 -0.1720 N.am 1 UNK -0.0837 11 O1 -2.4650 1.0990 -1.0810 O.3 1 UNK -0.4799 12 H -3.3100 2.9320 -0.6130 H 1 UNK 0.0811 @BOND 1 1 11 1 2 1 12 1 3 2 11 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 9 1 11 8 9 2 12 9 10 am @MOLECULE FDBF01529_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2686 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2614 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.2301 4 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0550 5 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0077 6 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK 0.0370 7 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.1387 8 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.0370 9 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0077 10 O1 -5.6540 -2.1040 -0.7160 O.3 1 UNK -0.4714 11 C7 -7.0030 -1.7300 -0.4470 C.3 1 UNK 0.2525 12 H -0.0540 2.8040 -0.1380 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 12 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF01529_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2667 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2842 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.0837 4 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0563 5 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0077 6 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK 0.0364 7 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.1309 8 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK -0.0108 9 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK -0.0007 10 O1 -5.6540 -2.1040 -0.7160 O.3 1 UNK -0.4720 11 C7 -7.0030 -1.7300 -0.4470 C.3 1 UNK 0.2524 12 H -4.4340 -2.0340 1.6310 H 1 UNK 0.0661 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar 11 8 12 1 12 10 11 1 @MOLECULE FDBF01529_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8070 -1.7740 -0.6550 C.3 1 UNK 0.1805 2 C1 1.7690 -2.9790 -0.4340 C.ar 1 UNK 0.1381 3 C2 1.1080 -4.0040 0.2440 C.ar 1 UNK 0.0370 4 C3 -0.2780 -3.9600 0.3940 C.ar 1 UNK 0.0077 5 C4 -1.0030 -2.8920 -0.1350 C.ar 1 UNK 0.0569 6 C5 -0.3420 -1.8670 -0.8130 C.ar 1 UNK 0.0077 7 C6 1.0440 -1.9110 -0.9620 C.ar 1 UNK 0.0370 8 O 3.1210 -3.0230 -0.5820 O.3 1 UNK -0.4799 9 O1 -3.0730 -3.9100 0.1660 O.2 1 UNK -0.2667 10 C7 -2.4800 -2.8460 0.0250 C.2 1 UNK 0.2842 11 N -3.0430 -1.5640 0.0190 N.am 1 UNK -0.0837 12 H 4.8240 -1.9030 -0.2560 H 1 UNK 0.0811 @BOND 1 1 8 1 2 1 12 1 3 2 7 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 10 1 10 6 7 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF01530_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2645 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.2063 4 C1 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0899 5 C2 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0552 6 C3 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0077 7 C4 -4.2620 -0.2440 -1.2740 C.ar 1 UNK 0.0370 8 C5 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.1387 9 C6 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.0370 10 C7 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0077 11 O1 -5.6540 -2.1040 -0.7160 O.3 1 UNK -0.4714 12 C8 -7.0030 -1.7300 -0.4470 C.3 1 UNK 0.2525 13 H 1.1660 2.5200 0.0670 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 4 13 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF01530_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2648 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1998 4 C1 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1388 5 C2 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0546 6 C3 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0076 7 C4 -4.2620 -0.2440 -1.2740 C.ar 1 UNK 0.0364 8 C5 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.1309 9 C6 -4.1090 -1.2740 0.9060 C.ar 1 UNK -0.0108 10 C7 -3.1150 -0.3640 1.2660 C.ar 1 UNK -0.0008 11 O1 -5.6540 -2.1040 -0.7160 O.3 1 UNK -0.4720 12 C8 -7.0030 -1.7300 -0.4470 C.3 1 UNK 0.2524 13 H -4.4340 -2.0340 1.6310 H 1 UNK 0.0661 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 11 1 10 8 9 ar 11 9 10 ar 12 9 13 1 13 11 12 1 @MOLECULE FDBF01531_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2651 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1968 4 C1 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0006 5 C2 1.9130 1.9880 1.4090 C.ar 1 UNK -0.0032 6 C3 3.1370 1.3480 1.6050 C.ar 1 UNK -0.0086 7 C4 3.9570 1.0610 0.5140 C.ar 1 UNK -0.0451 8 C5 3.5530 1.4140 -0.7740 C.ar 1 UNK -0.0086 9 C6 2.3290 2.0530 -0.9700 C.ar 1 UNK -0.0032 10 C7 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1418 11 C8 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0551 12 C9 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0046 13 C10 -4.2620 -0.2440 -1.2740 C.ar 1 UNK 0.0001 14 C11 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.0000 15 C12 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.0001 16 C13 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0046 17 H 4.9220 0.5570 0.6680 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 10 1 5 4 9 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 17 1 12 8 9 ar 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01531_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2651 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1968 4 C1 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0006 5 C2 1.9130 1.9880 1.4090 C.ar 1 UNK -0.0026 6 C3 3.1370 1.3480 1.6050 C.ar 1 UNK -0.0003 7 C4 3.9570 1.0610 0.5140 C.ar 1 UNK -0.0000 8 C5 3.5530 1.4140 -0.7740 C.ar 1 UNK -0.0003 9 C6 2.3290 2.0530 -0.9700 C.ar 1 UNK -0.0026 10 C7 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1418 11 C8 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0545 12 C9 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0045 13 C10 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0005 14 C11 -4.6830 -1.2140 -0.3640 C.ar 1 UNK -0.0083 15 C12 -4.1090 -1.2740 0.9060 C.ar 1 UNK -0.0449 16 C13 -3.1150 -0.3640 1.2660 C.ar 1 UNK -0.0038 17 H -4.4340 -2.0340 1.6310 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 10 1 5 4 9 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 17 1 @MOLECULE FDBF01531_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2651 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1968 4 C1 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0006 5 C2 1.9130 1.9880 1.4090 C.ar 1 UNK -0.0026 6 C3 3.1370 1.3480 1.6050 C.ar 1 UNK -0.0003 7 C4 3.9570 1.0610 0.5140 C.ar 1 UNK -0.0000 8 C5 3.5530 1.4140 -0.7740 C.ar 1 UNK -0.0003 9 C6 2.3290 2.0530 -0.9700 C.ar 1 UNK -0.0026 10 C7 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1418 11 C8 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0550 12 C9 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0039 13 C10 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0082 14 C11 -4.6830 -1.2140 -0.3640 C.ar 1 UNK -0.0451 15 C12 -4.1090 -1.2740 0.9060 C.ar 1 UNK -0.0082 16 C13 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0039 17 H -5.4660 -1.9320 -0.6480 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 10 1 5 4 9 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 13 14 ar 16 14 17 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01531_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9890 0.1360 -2.2280 C.ar 1 UNK -0.0029 2 C1 -9.1020 0.0050 -3.0630 C.ar 1 UNK -0.0003 3 C2 -10.3010 -0.5000 -2.5530 C.ar 1 UNK -0.0000 4 C3 -10.3860 -0.8770 -1.2100 C.ar 1 UNK -0.0003 5 C4 -9.2740 -0.7460 -0.3750 C.ar 1 UNK -0.0029 6 C5 -8.0760 -0.2360 -0.8840 C.ar 1 UNK -0.0065 7 C6 -6.8680 -0.0860 0.0340 C.3 1 UNK 0.0962 8 N -6.3680 1.2760 -0.0290 N.am 1 UNK -0.2032 9 C7 -7.0520 2.2600 0.5860 C.2 1 UNK 0.2647 10 O -8.0990 2.0580 1.1820 O.2 1 UNK -0.2684 11 C8 -7.1830 4.7140 1.1650 C.ar 1 UNK 0.0046 12 C9 -6.6620 6.0100 1.1280 C.ar 1 UNK 0.0001 13 C10 -5.4590 6.2610 0.4630 C.ar 1 UNK 0.0000 14 C11 -4.7800 5.2170 -0.1700 C.ar 1 UNK 0.0001 15 C12 -5.3040 3.9220 -0.1340 C.ar 1 UNK 0.0046 16 C13 -6.5020 3.6660 0.5380 C.ar 1 UNK 0.0550 17 H -6.0730 -0.7810 -0.2740 H 1 UNK 0.0591 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 7 17 1 9 7 8 1 10 8 9 am 11 9 16 1 12 9 10 2 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01532_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2646 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.2063 4 C1 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0899 5 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4714 6 C2 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.2525 7 C3 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0580 8 C4 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0048 9 C5 -4.2620 -0.2440 -1.2740 C.ar 1 UNK 0.0033 10 C6 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.0369 11 C7 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1389 12 C8 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0415 13 H 1.1660 2.5200 0.0670 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 4 13 1 6 5 11 1 7 5 6 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01532_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2649 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1998 4 C1 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1388 5 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4714 6 C2 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.2525 7 C3 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0575 8 C4 -3.2680 0.6660 -0.9140 C.ar 1 UNK -0.0036 9 C5 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0419 10 C6 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.0286 11 C7 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1383 12 C8 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0414 13 H -4.7080 -0.1880 -2.2780 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 5 11 1 6 5 6 1 7 7 8 ar 8 7 12 ar 9 8 9 ar 10 9 13 1 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01532_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 2 C -1.6370 1.5760 0.7390 C.2 1 UNK 0.2649 3 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1998 4 C1 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1388 5 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4720 6 C2 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.2524 7 C3 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0580 8 C4 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0041 9 C5 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0052 10 C6 -4.6830 -1.2140 -0.3640 C.ar 1 UNK -0.0109 11 C7 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1311 12 C8 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0408 13 H -5.4660 -1.9320 -0.6480 H 1 UNK 0.0660 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 5 11 1 6 5 6 1 7 7 8 ar 8 7 12 ar 9 8 9 ar 10 9 10 ar 11 10 13 1 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01532_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0503 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK -0.0404 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0051 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0363 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1388 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0409 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4714 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2684 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2643 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1998 12 C8 -4.4220 1.0710 0.0910 C.3 1 UNK 0.2525 13 H 0.5410 -2.3430 0.5070 H 1 UNK 0.0631 @BOND 1 1 11 1 2 2 3 ar 3 2 7 ar 4 2 10 1 5 3 4 ar 6 3 13 1 7 4 5 ar 8 5 6 ar 9 6 8 1 10 6 7 ar 11 8 12 1 12 9 10 2 13 10 11 am @MOLECULE FDBF01532_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0581 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.0048 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0033 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0369 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1382 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0414 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4799 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2684 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2649 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1998 12 C8 -4.4220 1.0710 0.0910 C.3 1 UNK 0.1805 13 H -5.3570 1.2870 -0.4470 H 1 UNK 0.0811 @BOND 1 1 11 1 2 2 3 ar 3 2 7 ar 4 2 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 1 9 6 7 ar 10 8 12 1 11 9 10 2 12 10 11 am 13 12 13 1 @MOLECULE FDBF01533_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1418 2 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0545 3 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0045 4 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0005 5 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK -0.0083 6 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK -0.0449 7 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK -0.0038 8 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 9 C7 -1.6370 1.5760 0.7390 C.2 1 UNK 0.2651 10 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1968 11 C8 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0003 12 C9 1.9130 1.9880 1.4090 C.ar 1 UNK 0.0007 13 C10 3.1370 1.3480 1.6050 C.ar 1 UNK 0.0418 14 C11 3.9570 1.0610 0.5140 C.ar 1 UNK 0.1957 15 C12 3.5530 1.4140 -0.7740 C.ar 1 UNK 0.0418 16 C13 2.3290 2.0530 -0.9700 C.ar 1 UNK 0.0007 17 O1 5.1600 0.4330 0.7070 O.3 1 UNK -0.2866 18 H -4.4340 -2.0340 1.6310 H 1 UNK 0.0630 @BOND 1 1 10 1 2 1 11 1 3 2 3 ar 4 2 9 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 18 1 11 8 9 2 12 9 10 am 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar @MOLECULE FDBF01533_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1418 2 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0550 3 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0039 4 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0082 5 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK -0.0451 6 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK -0.0082 7 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0039 8 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 9 C7 -1.6370 1.5760 0.7390 C.2 1 UNK 0.2651 10 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1968 11 C8 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0003 12 C9 1.9130 1.9880 1.4090 C.ar 1 UNK 0.0007 13 C10 3.1370 1.3480 1.6050 C.ar 1 UNK 0.0418 14 C11 3.9570 1.0610 0.5140 C.ar 1 UNK 0.1957 15 C12 3.5530 1.4140 -0.7740 C.ar 1 UNK 0.0418 16 C13 2.3290 2.0530 -0.9700 C.ar 1 UNK 0.0007 17 O1 5.1600 0.4330 0.7070 O.3 1 UNK -0.2866 18 H -5.4660 -1.9320 -0.6480 H 1 UNK 0.0630 @BOND 1 1 10 1 2 1 11 1 3 2 3 ar 4 2 9 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 18 1 9 5 6 ar 10 6 7 ar 11 8 9 2 12 9 10 am 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar @MOLECULE FDBF01533_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1418 2 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0551 3 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0046 4 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK 0.0001 5 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.0000 6 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.0001 7 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0046 8 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 9 C7 -1.6370 1.5760 0.7390 C.2 1 UNK 0.2651 10 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1968 11 C8 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0004 12 C9 1.9130 1.9880 1.4090 C.ar 1 UNK 0.0006 13 C10 3.1370 1.3480 1.6050 C.ar 1 UNK 0.0363 14 C11 3.9570 1.0610 0.5140 C.ar 1 UNK 0.1337 15 C12 3.5530 1.4140 -0.7740 C.ar 1 UNK 0.0363 16 C13 2.3290 2.0530 -0.9700 C.ar 1 UNK 0.0006 17 O1 5.1600 0.4330 0.7070 O.3 1 UNK -0.5055 18 H 5.5220 -0.2070 -0.1120 H 1 UNK 0.2922 @BOND 1 1 10 1 2 1 11 1 3 2 3 ar 4 2 9 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am 12 11 16 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 17 18 1 @MOLECULE FDBF01534_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0899 2 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0611 3 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0417 4 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK 0.1419 5 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.0738 6 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1419 7 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0417 8 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 9 C7 -1.6370 1.5760 0.7390 C.2 1 UNK 0.2647 10 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.2063 11 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4713 12 C8 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.2525 13 O2 -4.8140 -0.1740 -2.5170 O.3 1 UNK -0.4713 14 C9 -4.3280 0.8460 -3.3870 C.3 1 UNK 0.2525 15 H 1.1660 2.5200 0.0670 H 1 UNK 0.0558 @BOND 1 1 10 1 2 1 15 1 3 2 3 ar 4 2 9 1 5 2 7 ar 6 3 4 ar 7 4 13 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 6 11 1 12 8 9 2 13 9 10 am 14 11 12 1 15 13 14 1 @MOLECULE FDBF01534_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1388 2 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0610 3 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0410 4 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK 0.1340 5 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.0231 6 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1340 7 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0410 8 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 9 C7 -1.6370 1.5760 0.7390 C.2 1 UNK 0.2650 10 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1998 11 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4719 12 C8 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.2524 13 O2 -4.8140 -0.1740 -2.5170 O.3 1 UNK -0.4719 14 C9 -4.3280 0.8460 -3.3870 C.3 1 UNK 0.2524 15 H -5.4660 -1.9320 -0.6480 H 1 UNK 0.0691 @BOND 1 1 10 1 2 2 3 ar 3 2 9 1 4 2 7 ar 5 3 4 ar 6 4 13 1 7 4 5 ar 8 5 15 1 9 5 6 ar 10 6 7 ar 11 6 11 1 12 8 9 2 13 9 10 am 14 11 12 1 15 13 14 1 @MOLECULE FDBF01535_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.0899 2 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0582 3 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK 0.0079 4 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK 0.0402 5 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.1724 6 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1725 7 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0446 8 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 9 C7 -1.6370 1.5760 0.7390 C.2 1 UNK 0.2646 10 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.2063 11 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4684 12 C8 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.2526 13 O2 -5.6540 -2.1040 -0.7160 O.3 1 UNK -0.4684 14 C9 -7.0030 -1.7300 -0.4470 C.3 1 UNK 0.2526 15 H 1.1660 2.5200 0.0670 H 1 UNK 0.0558 @BOND 1 1 10 1 2 1 15 1 3 2 3 ar 4 2 9 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 13 1 9 5 6 ar 10 6 7 ar 11 6 11 1 12 8 9 2 13 9 10 am 14 11 12 1 15 13 14 1 @MOLECULE FDBF01535_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1388 2 C1 -2.6940 0.6060 0.3550 C.ar 1 UNK 0.0577 3 C2 -3.2680 0.6660 -0.9140 C.ar 1 UNK -0.0006 4 C3 -4.2620 -0.2440 -1.2740 C.ar 1 UNK -0.0078 5 C4 -4.6830 -1.2140 -0.3640 C.ar 1 UNK 0.1646 6 C5 -4.1090 -1.2740 0.9060 C.ar 1 UNK 0.1719 7 C6 -3.1150 -0.3640 1.2660 C.ar 1 UNK 0.0446 8 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2684 9 C7 -1.6370 1.5760 0.7390 C.2 1 UNK 0.2649 10 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1998 11 O1 -4.5120 -2.2150 1.8040 O.3 1 UNK -0.4684 12 C8 -3.8740 -2.2080 3.0800 C.3 1 UNK 0.2526 13 O2 -5.6540 -2.1040 -0.7160 O.3 1 UNK -0.4690 14 C9 -7.0030 -1.7300 -0.4470 C.3 1 UNK 0.2526 15 H -4.7080 -0.1880 -2.2780 H 1 UNK 0.0662 @BOND 1 1 10 1 2 2 3 ar 3 2 9 1 4 2 7 ar 5 3 4 ar 6 4 15 1 7 4 5 ar 8 5 13 1 9 5 6 ar 10 6 7 ar 11 6 11 1 12 8 9 2 13 9 10 am 14 11 12 1 15 13 14 1 @MOLECULE FDBF01536_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1419 2 C1 5.6280 -0.3940 -0.3510 C.3 1 UNK 0.1805 3 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2633 4 C2 -1.6370 1.5760 0.7390 C.2 1 UNK 0.3204 5 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.1929 6 C3 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0004 7 C4 1.9130 1.9880 1.4090 C.ar 1 UNK 0.0006 8 C5 3.1370 1.3480 1.6050 C.ar 1 UNK 0.0366 9 C6 3.9570 1.0610 0.5140 C.ar 1 UNK 0.1381 10 C7 3.5530 1.4140 -0.7740 C.ar 1 UNK 0.0366 11 C8 2.3290 2.0530 -0.9700 C.ar 1 UNK 0.0006 12 O1 5.1600 0.4330 0.7070 O.3 1 UNK -0.4799 13 H 6.2480 -1.1960 0.0760 H 1 UNK 0.0811 @BOND 1 1 5 1 2 1 6 1 3 2 13 1 4 2 12 1 5 3 4 2 6 4 5 am 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar @MOLECULE FDBF01536_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2010 3.0240 -0.0880 C.3 1 UNK 0.1412 2 C1 5.6280 -0.3940 -0.3510 C.3 1 UNK 0.2525 3 O -1.4770 1.8510 1.9260 O.2 1 UNK -0.2777 4 C2 -1.6370 1.5760 0.7390 C.2 1 UNK 0.2198 5 N -0.8770 2.0920 -0.3020 N.am 1 UNK -0.2039 6 C3 1.5090 2.3400 0.1210 C.ar 1 UNK -0.0004 7 C4 1.9130 1.9880 1.4090 C.ar 1 UNK 0.0006 8 C5 3.1370 1.3480 1.6050 C.ar 1 UNK 0.0366 9 C6 3.9570 1.0610 0.5140 C.ar 1 UNK 0.1387 10 C7 3.5530 1.4140 -0.7740 C.ar 1 UNK 0.0366 11 C8 2.3290 2.0530 -0.9700 C.ar 1 UNK 0.0006 12 O1 5.1600 0.4330 0.7070 O.3 1 UNK -0.4714 13 H -2.4190 0.8580 0.4550 H 1 UNK 0.1269 @BOND 1 1 5 1 2 1 6 1 3 2 12 1 4 3 4 2 5 4 5 am 6 4 13 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar @MOLECULE FDBF01537_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3180 -0.8140 -1.0230 N.ar 1 UNK -0.2459 2 C -1.7740 -0.4740 0.1570 C.ar 1 UNK 0.0899 3 C1 -1.7710 0.8140 0.6290 C.ar 1 UNK 0.2350 4 N1 -2.3220 1.8250 -0.0730 N.ar 1 UNK -0.2077 5 C2 -2.8700 1.4920 -1.2580 C.ar 1 UNK 0.1227 6 C3 -2.8690 0.1960 -1.7250 C.ar 1 UNK 0.1190 7 O -1.2070 1.1300 1.8340 O.3 1 UNK -0.4555 8 C4 -1.2590 2.4960 2.2300 C.3 1 UNK 0.2543 9 H -1.3240 -1.2940 0.7350 H 1 UNK 0.0884 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 7 8 1 @MOLECULE FDBF01538_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0670 1.7800 0.7720 O.2 1 UNK -0.2729 2 C 2.5470 0.7400 0.3360 C.2 1 UNK 0.2471 3 N 1.8540 -0.4060 -0.0390 N.am 1 UNK -0.2369 4 C1 2.7480 -1.3790 -0.4790 C.2 1 UNK 0.3261 5 O1 2.4840 -2.5050 -0.8810 O.2 1 UNK -0.2506 6 N1 4.0290 -0.8350 -0.3780 N.am 1 UNK -0.1829 7 C2 4.0430 0.5170 0.1120 C.3 1 UNK 0.1487 8 C3 4.5740 1.4810 -0.9420 C.3 1 UNK 0.0311 9 C4 4.8020 0.6210 1.4280 C.3 1 UNK 0.0311 10 H 0.7620 -0.5280 0.0100 H 1 UNK 0.1592 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 3 10 1 6 4 5 2 7 4 6 am 8 6 7 1 9 7 8 1 10 7 9 1 @MOLECULE FDBF01538_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4040 0.2010 1.7120 O.2 1 UNK -0.2729 2 C 0.2820 0.3260 0.4980 C.2 1 UNK 0.2485 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2100 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3292 5 O1 1.4380 0.9930 -2.6930 O.2 1 UNK -0.2503 6 N1 -0.5220 0.3250 -1.6310 N.am 1 UNK -0.1848 7 C2 -1.0230 0.0520 -0.2860 C.3 1 UNK 0.1520 8 C3 2.6230 1.0530 0.0230 C.3 1 UNK 0.1245 9 H -1.3110 -0.9990 -0.1320 H 1 UNK 0.0640 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 3 8 1 6 4 5 2 7 4 6 am 8 6 7 1 9 7 9 1 @MOLECULE FDBF01539_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6510 0.1760 1.0020 C.3 1 UNK 0.1452 2 S 3.1180 1.1280 -0.4070 S.O2 1 UNK 0.0533 3 O 3.6900 0.2320 -1.4000 O.2 1 UNK -0.1564 4 O1 1.9970 1.9870 -0.7590 O.2 1 UNK -0.1564 5 N 4.3530 2.1090 0.2530 N.3 1 UNK -0.0808 6 C1 5.7190 1.5640 0.3570 C.3 1 UNK 0.1358 7 H 1.8450 -0.5070 0.6960 H 1 UNK 0.0593 @BOND 1 1 2 1 2 1 7 1 3 2 3 2 4 2 4 2 5 2 5 1 6 5 6 1 @MOLECULE FDBF01539_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.1180 1.1280 -0.4070 S.O2 1 UNK 0.0364 2 O 3.6900 0.2320 -1.4000 O.2 1 UNK -0.1596 3 O1 1.9970 1.9870 -0.7590 O.2 1 UNK -0.1596 4 N 4.3530 2.1090 0.2530 N.3 1 UNK -0.0838 5 C 5.7190 1.5640 0.3570 C.3 1 UNK 0.1355 6 H 2.8270 0.5340 0.4720 H 1 UNK 0.2310 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 6 1 5 4 5 1 @MOLECULE FDBF01539_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.1595 2 S 3.5560 -0.3650 1.3920 S.O2 1 UNK 0.0229 3 O 2.7680 -1.4990 1.8370 O.2 1 UNK -0.1608 4 O1 4.6850 0.0760 2.1900 O.2 1 UNK -0.1608 5 C 1.1600 0.6860 0.5400 C.3 1 UNK 0.1143 6 C1 3.1080 2.1910 0.4770 C.3 1 UNK 0.1143 7 H 3.9390 -0.6070 0.3900 H 1 UNK 0.2296 @BOND 1 1 6 1 2 1 5 1 3 1 2 1 4 2 7 1 5 2 3 2 6 2 4 2 @MOLECULE FDBF01539_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.4650 -2.2420 -1.0500 S.O2 1 UNK 0.0426 2 O -5.4570 -3.2480 -0.7160 O.2 1 UNK -0.1575 3 O1 -3.1210 -2.6410 -1.4230 O.2 1 UNK -0.1575 4 N -4.4020 -1.0570 0.2050 N.3 1 UNK -0.1818 5 C -5.6830 -0.3990 0.5930 C.3 1 UNK 0.1098 6 C1 -5.1320 -1.2900 -2.3990 C.3 1 UNK 0.1957 7 H -3.4790 -0.4660 0.2980 H 1 UNK 0.1485 @BOND 1 1 6 1 2 1 3 2 3 1 2 2 4 1 4 1 5 4 7 1 6 4 5 1 @MOLECULE FDBF01539_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2310 0.5450 -0.0900 C.3 1 UNK 0.1148 2 S 3.6160 0.0650 1.1950 S.O2 1 UNK 0.0364 3 O 4.7070 0.8530 1.7380 O.2 1 UNK -0.1596 4 O1 2.8360 -0.7790 2.0820 O.2 1 UNK -0.1596 5 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.0854 6 C1 0.2150 0.8140 1.0230 C.3 1 UNK 0.0223 7 H 4.0390 -0.5850 0.4150 H 1 UNK 0.2310 @BOND 1 1 5 1 2 1 6 1 3 2 5 1 4 2 7 1 5 2 3 2 6 2 4 2 @MOLECULE FDBF01539_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6160 0.0650 1.1950 S.O2 1 UNK 0.0229 2 O 4.7070 0.8530 1.7380 O.2 1 UNK -0.1608 3 O1 2.8360 -0.7790 2.0820 O.2 1 UNK -0.1608 4 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.1610 5 C 0.2150 0.8140 1.0230 C.3 1 UNK 0.0206 6 C1 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0953 7 C2 3.1490 1.9290 -0.7740 C.3 1 UNK 0.1142 8 H 4.0390 -0.5850 0.4150 H 1 UNK 0.2296 @BOND 1 1 4 1 2 1 8 1 3 1 2 2 4 1 3 2 5 4 7 1 6 4 6 1 7 5 6 1 @MOLECULE FDBF01539_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2470 0.3800 0.8300 O.2 1 UNK -0.1608 2 S -4.0430 -0.4230 0.9280 S.O2 1 UNK 0.0229 3 O1 -3.7680 -1.1590 2.1470 O.2 1 UNK -0.1608 4 C -5.0510 -2.4690 -0.1880 C.3 1 UNK 0.1143 5 N -3.9900 -1.4600 -0.3290 N.3 1 UNK -0.1595 6 C1 -4.1690 -0.7380 -1.5980 C.3 1 UNK 0.1143 7 H -3.1730 0.2130 0.7070 H 1 UNK 0.2296 @BOND 1 1 2 2 2 2 5 1 3 2 7 1 4 2 3 2 5 4 5 1 6 5 6 1 @MOLECULE FDBF01543_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3590 2 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3280 3 C -0.7870 1.9580 0.1600 C.3 1 UNK 0.2499 4 C1 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1497 5 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2101 6 C2 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1210 7 C3 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1636 8 H 0.5420 1.9450 -1.4570 H 1 UNK 0.2130 @BOND 1 1 8 1 2 1 3 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01543_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.1883 2 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3260 3 C -0.7870 1.9580 0.1600 C.3 1 UNK 0.2849 4 C1 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1338 5 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2911 6 C2 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1013 7 C3 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1619 8 H -3.5510 -0.0130 0.9080 H 1 UNK 0.1235 @BOND 1 1 3 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 8 1 8 6 7 1 @MOLECULE FDBF01543_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.1887 2 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3262 3 C -0.7870 1.9580 0.1600 C.3 1 UNK 0.2810 4 C1 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1104 5 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2158 6 C2 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1205 7 C3 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1636 8 H -0.9880 -0.0230 1.0620 H 1 UNK 0.0551 @BOND 1 1 3 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01544_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5360 3.1740 0.0740 O.3 1 UNK -0.3571 2 C -0.7870 1.9580 0.1600 C.3 1 UNK 0.1139 3 C1 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1181 4 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2103 5 C2 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1211 6 C3 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1604 7 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2042 8 C4 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1401 9 C5 -0.0500 -2.5310 0.2940 C.ar 1 UNK 0.0294 10 C6 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0006 11 C7 -0.7540 -0.3750 1.1080 C.ar 1 UNK -0.0043 12 C8 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0006 13 C9 0.8330 -1.6740 2.3730 C.ar 1 UNK 0.0294 14 H -0.4910 1.5950 -0.8350 H 1 UNK 0.0646 @BOND 1 1 6 1 2 1 2 1 3 2 14 1 4 2 3 1 5 3 4 1 6 3 11 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01544_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5360 3.1740 0.0740 O.3 1 UNK -0.3505 2 C -0.7870 1.9580 0.1600 C.3 1 UNK 0.1623 3 C1 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1069 4 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2910 5 C2 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1013 6 C3 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1593 7 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2042 8 C4 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1401 9 C5 -0.0500 -2.5310 0.2940 C.ar 1 UNK 0.0294 10 C6 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0006 11 C7 -0.7540 -0.3750 1.1080 C.ar 1 UNK -0.0054 12 C8 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0006 13 C9 0.8330 -1.6740 2.3730 C.ar 1 UNK 0.0294 14 H -3.5510 -0.0130 0.9080 H 1 UNK 0.1236 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 11 1 6 4 5 1 7 4 14 1 8 5 6 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01545_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0981 2 O -8.3370 -0.6170 0.0100 O.2 1 UNK -0.2139 3 C1 -7.1170 -0.5820 -0.0960 C.2 1 UNK 0.4954 4 N -6.2170 -0.3620 0.9450 N.am 1 UNK 0.0522 5 C2 -5.0410 -0.4060 0.3640 C.2 1 UNK 0.3671 6 N1 -5.0870 -0.6450 -0.9770 N.2 1 UNK 0.0751 7 N2 -6.4060 -0.7590 -1.2720 N.am 1 UNK 0.0818 8 H -3.1340 0.4440 0.5170 H 1 UNK 0.0442 @BOND 1 1 5 1 2 1 8 1 3 2 3 2 4 3 7 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 2 @MOLECULE FDBF01545_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8880 1.2430 1.6350 C.3 1 UNK 0.0981 2 O -7.2010 0.9910 -0.2600 O.2 1 UNK -0.2139 3 C1 -6.0790 0.6730 0.1160 C.2 1 UNK 0.4954 4 N -5.1760 1.5140 0.7640 N.am 1 UNK 0.0522 5 C2 -4.1290 0.7540 0.9770 C.2 1 UNK 0.3671 6 N1 -4.2590 -0.5210 0.5170 N.2 1 UNK 0.0751 7 N2 -5.5020 -0.5810 -0.0340 N.am 1 UNK 0.0818 8 H -2.2290 1.6240 0.8410 H 1 UNK 0.0442 @BOND 1 1 8 1 2 1 5 1 3 2 3 2 4 3 7 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 2 @MOLECULE FDBF01545_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8880 1.2430 1.6350 C.3 1 UNK 0.0757 2 O -7.2010 0.9910 -0.2600 O.2 1 UNK -0.2431 3 C1 -6.0790 0.6730 0.1160 C.ar 1 UNK 0.3637 4 N -5.1760 1.5140 0.7640 N.ar 1 UNK -0.1746 5 C2 -4.1290 0.7540 0.9770 C.ar 1 UNK 0.1637 6 N1 -4.2590 -0.5210 0.5170 N.ar 1 UNK -0.1540 7 N2 -5.5020 -0.5810 -0.0340 N.ar 1 UNK -0.2251 8 H -5.9210 -1.4870 -0.4970 H 1 UNK 0.1937 @BOND 1 1 5 1 2 2 3 2 3 3 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 @MOLECULE FDBF01547_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0463 2 O -1.5360 3.1740 0.0740 O.3 1 UNK -0.3505 3 C1 -0.7870 1.9580 0.1600 C.3 1 UNK 0.1625 4 C2 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1099 5 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2702 6 C3 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1046 7 C4 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1595 8 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2042 9 C5 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1401 10 C6 -0.0500 -2.5310 0.2940 C.ar 1 UNK 0.0294 11 C7 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0006 12 C8 -0.7540 -0.3750 1.1080 C.ar 1 UNK -0.0052 13 C9 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0006 14 C10 0.8330 -1.6740 2.3730 C.ar 1 UNK 0.0294 15 H -4.7080 -0.3630 0.5570 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 15 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 6 1 9 6 7 1 10 8 9 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01547_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.5890 -3.2240 2.4460 F 1 UNK -0.2042 2 C 1.0740 -2.0360 2.1030 C.ar 1 UNK 0.1401 3 C1 1.4700 -0.8830 2.7790 C.ar 1 UNK 0.0294 4 C2 0.9340 0.3540 2.4210 C.ar 1 UNK -0.0006 5 C3 0.0020 0.4380 1.3870 C.ar 1 UNK -0.0056 6 C4 -0.3940 -0.7160 0.7110 C.ar 1 UNK -0.0006 7 C5 0.1420 -1.9530 1.0690 C.ar 1 UNK 0.0294 8 O -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3572 9 C6 0.2930 2.4500 -0.0990 C.3 1 UNK 0.1126 10 C7 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1036 11 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2653 12 C8 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1048 13 C9 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1590 14 C10 -2.8880 1.2430 1.6350 C.3 1 UNK 0.0900 15 H 0.3640 1.8190 -0.9970 H 1 UNK 0.0646 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 8 13 1 10 8 9 1 11 9 15 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 14 1 16 12 13 1 @MOLECULE FDBF01547_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.5890 -3.2240 2.4460 F 1 UNK -0.2042 2 C 1.0740 -2.0360 2.1030 C.ar 1 UNK 0.1401 3 C1 1.4700 -0.8830 2.7790 C.ar 1 UNK 0.0294 4 C2 0.9340 0.3540 2.4210 C.ar 1 UNK -0.0006 5 C3 0.0020 0.4380 1.3870 C.ar 1 UNK -0.0052 6 C4 -0.3940 -0.7160 0.7110 C.ar 1 UNK -0.0006 7 C5 0.1420 -1.9530 1.0690 C.ar 1 UNK 0.0294 8 O -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3505 9 C6 0.2930 2.4500 -0.0990 C.3 1 UNK 0.1625 10 C7 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1099 11 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2702 12 C8 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1046 13 C9 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1595 14 C10 -2.8880 1.2430 1.6350 C.3 1 UNK 0.0463 15 H -3.8050 0.8820 1.1480 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 8 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 1 16 14 15 1 @MOLECULE FDBF01547_H_4 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.5890 -3.2240 2.4460 F 1 UNK -0.2042 2 C 1.0740 -2.0360 2.1030 C.ar 1 UNK 0.1401 3 C1 1.4700 -0.8830 2.7790 C.ar 1 UNK 0.0294 4 C2 0.9340 0.3540 2.4210 C.ar 1 UNK -0.0006 5 C3 0.0020 0.4380 1.3870 C.ar 1 UNK -0.0052 6 C4 -0.3940 -0.7160 0.7110 C.ar 1 UNK -0.0006 7 C5 0.1420 -1.9530 1.0690 C.ar 1 UNK 0.0294 8 O -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3505 9 C6 0.2930 2.4500 -0.0990 C.3 1 UNK 0.1625 10 C7 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1105 11 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2596 12 C8 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1052 13 C9 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1595 14 C10 -2.8880 1.2430 1.6350 C.3 1 UNK 0.1411 15 O1 -7.2010 0.9910 -0.2600 O.2 1 UNK -0.2431 16 C11 -6.0790 0.6730 0.1160 C.ar 1 UNK 0.3638 17 N1 -5.1760 1.5140 0.7640 N.ar 1 UNK -0.1732 18 C12 -4.1290 0.7540 0.9770 C.ar 1 UNK 0.1794 19 N2 -4.2590 -0.5210 0.5170 N.ar 1 UNK -0.1525 20 N3 -5.5020 -0.5810 -0.0340 N.ar 1 UNK -0.2251 21 H -5.9210 -1.4870 -0.4970 H 1 UNK 0.1937 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 8 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 1 16 14 18 1 17 15 16 2 18 16 20 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 1 @MOLECULE FDBF01548_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0461 2 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.1883 3 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3260 4 C1 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2852 5 C2 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1371 6 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2703 7 C3 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1045 8 C4 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1622 9 H -4.7080 -0.3630 0.5570 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 9 1 3 2 4 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01548_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0896 2 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.1888 3 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3263 4 C1 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2796 5 C2 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0952 6 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2696 7 C3 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1046 8 C4 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1622 9 H -0.9880 -0.0230 1.0620 H 1 UNK 0.0536 @BOND 1 1 6 1 2 2 4 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 9 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01548_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3850 1.6320 -1.2640 O.3 1 UNK -0.3591 2 O1 -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3281 3 C 0.2930 2.4500 -0.0990 C.3 1 UNK 0.2485 4 C1 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1341 5 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2651 6 C2 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1048 7 C3 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1621 8 C4 -2.8880 1.2430 1.6350 C.3 1 UNK 0.0898 9 H 1.3470 1.7760 -1.7780 H 1 UNK 0.2130 @BOND 1 1 9 1 2 1 3 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 8 1 9 6 7 1 @MOLECULE FDBF01548_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3850 1.6320 -1.2640 O.3 1 UNK -0.1883 2 O1 -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3260 3 C 0.2930 2.4500 -0.0990 C.3 1 UNK 0.2852 4 C1 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1371 5 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2703 6 C2 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1045 7 C3 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1622 8 C4 -2.8880 1.2430 1.6350 C.3 1 UNK 0.0461 9 H -3.8050 0.8820 1.1480 H 1 UNK 0.0495 @BOND 1 1 3 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF01549_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3588 2 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3278 3 C -0.7870 1.9580 0.1600 C.3 1 UNK 0.2527 4 C1 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1510 5 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2073 6 C2 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1213 7 C3 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1636 8 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2042 9 C4 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1401 10 C5 -0.0500 -2.5310 0.2940 C.ar 1 UNK 0.0294 11 C6 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0005 12 C7 -0.7540 -0.3750 1.1080 C.ar 1 UNK -0.0014 13 C8 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0005 14 C9 0.8330 -1.6740 2.3730 C.ar 1 UNK 0.0294 15 H 0.5420 1.9450 -1.4570 H 1 UNK 0.2130 @BOND 1 1 15 1 2 1 3 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 6 1 9 6 7 1 10 8 9 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01549_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.1880 2 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3258 3 C -0.7870 1.9580 0.1600 C.3 1 UNK 0.2877 4 C1 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1370 5 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2889 6 C2 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1015 7 C3 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1620 8 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2042 9 C4 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1401 10 C5 -0.0500 -2.5310 0.2940 C.ar 1 UNK 0.0294 11 C6 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0005 12 C7 -0.7540 -0.3750 1.1080 C.ar 1 UNK -0.0029 13 C8 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0005 14 C9 0.8330 -1.6740 2.3730 C.ar 1 UNK 0.0294 15 H -3.5510 -0.0130 0.9080 H 1 UNK 0.1237 @BOND 1 1 3 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 12 1 7 5 6 1 8 5 15 1 9 6 7 1 10 8 9 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01550_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.0964 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0275 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3362 4 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3279 5 C2 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2529 6 C3 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1499 7 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2101 8 C4 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1210 9 C5 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1636 10 H 1.6580 1.4630 -1.1990 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 3 5 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01550_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1449 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0347 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3295 4 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3280 5 C2 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2516 6 C3 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1308 7 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2912 8 C4 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1013 9 C5 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1619 10 H -3.5510 -0.0130 0.9080 H 1 UNK 0.1235 @BOND 1 1 2 1 2 1 3 1 3 3 5 1 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF01550_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1449 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0347 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3297 4 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3282 5 C2 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2475 6 C3 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1075 7 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2159 8 C4 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1205 9 C5 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1636 10 H -0.9880 -0.0230 1.0620 H 1 UNK 0.0550 @BOND 1 1 2 1 2 1 3 1 3 3 5 1 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 10 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01550_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0461 2 C1 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1449 3 C2 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0347 4 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3295 5 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3280 6 C3 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2518 7 C4 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1340 8 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2703 9 C5 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1045 10 C6 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1621 11 H -4.7080 -0.3630 0.5570 H 1 UNK 0.0495 @BOND 1 1 8 1 2 1 11 1 3 2 3 1 4 2 4 1 5 4 6 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01550_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0898 2 C1 0.8170 2.0780 -1.5510 C.3 1 UNK 0.0964 3 C2 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0275 4 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3362 5 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3280 6 C3 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2515 7 C4 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1343 8 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2651 9 C5 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1048 10 C6 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1621 11 H 1.6580 1.4630 -1.1990 H 1 UNK 0.0629 @BOND 1 1 8 1 2 2 3 1 3 2 11 1 4 2 4 1 5 4 6 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01550_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0895 2 C1 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1449 3 C2 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0347 4 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3298 5 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3283 6 C3 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2461 7 C4 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0922 8 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2697 9 C5 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1046 10 C6 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1621 11 H -0.9880 -0.0230 1.0620 H 1 UNK 0.0535 @BOND 1 1 8 1 2 2 3 1 3 2 4 1 4 4 6 1 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01550_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6260 1.8170 -1.9260 C.3 1 UNK 0.1449 2 C1 1.4330 1.6260 -3.4270 C.3 1 UNK 0.0347 3 O 0.3850 1.6320 -1.2640 O.3 1 UNK -0.3295 4 O1 -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3280 5 C2 0.2930 2.4500 -0.0990 C.3 1 UNK 0.2518 6 C3 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1340 7 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2703 8 C4 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1045 9 C5 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1621 10 C6 -2.8880 1.2430 1.6350 C.3 1 UNK 0.0461 11 H -3.8050 0.8820 1.1480 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 3 1 3 3 5 1 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 10 1 10 8 9 1 11 10 11 1 @MOLECULE FDBF01552_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1328 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0367 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3801 4 F 4.6670 2.8550 1.5980 F 1 UNK -0.1659 5 C2 4.9320 1.5640 1.2400 C.3 1 UNK 0.4186 6 F1 5.0040 0.8750 2.4170 F 1 UNK -0.1659 7 F2 6.2040 1.5760 0.7440 F 1 UNK -0.1659 8 C3 1.9720 1.2340 -1.0670 C.ar 1 UNK 0.0042 9 C4 2.8790 1.7750 -0.1720 C.ar 1 UNK 0.0019 10 C5 3.9460 0.9960 0.2760 C.ar 1 UNK 0.0712 11 C6 4.0910 -0.3150 -0.1800 C.ar 1 UNK 0.0038 12 C7 3.1690 -0.8460 -1.0810 C.ar 1 UNK -0.0003 13 C8 2.1020 -0.0660 -1.5280 C.ar 1 UNK -0.0020 14 H -0.6990 1.8500 -0.1350 H 1 UNK 0.2108 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 3 14 1 5 4 5 1 6 5 10 1 7 5 7 1 8 5 6 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF01552_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6430 0.8560 -1.3580 C.ar 1 UNK 0.0070 2 C1 3.7730 1.3440 -0.7020 C.ar 1 UNK 0.0020 3 C2 4.7120 0.4570 -0.1760 C.ar 1 UNK 0.0706 4 C3 4.5210 -0.9190 -0.3070 C.ar 1 UNK -0.0045 5 C4 3.3910 -1.4070 -0.9630 C.ar 1 UNK -0.0454 6 C5 2.4520 -0.5190 -1.4880 C.ar 1 UNK -0.0102 7 C6 1.6260 1.8170 -1.9260 C.3 1 UNK 0.1743 8 C7 1.4330 1.6260 -3.4270 C.3 1 UNK 0.0405 9 F 5.9770 2.3420 0.5780 F 1 UNK -0.1659 10 C8 5.9200 0.9780 0.5250 C.3 1 UNK 0.4186 11 F1 6.0190 0.5670 1.8240 F 1 UNK -0.1659 12 F2 7.0840 0.5870 -0.0720 F 1 UNK -0.1659 13 O 0.3850 1.6320 -1.2640 O.3 1 UNK -0.2183 14 H 3.2400 -2.4920 -1.0660 H 1 UNK 0.0630 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 5 6 ar 9 5 14 1 10 7 8 1 11 7 13 1 12 9 10 1 13 10 12 1 14 10 11 1 @MOLECULE FDBF01552_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1910 0.6900 -1.2900 C.ar 1 UNK 0.0042 2 C1 2.7210 1.8420 -0.7320 C.ar 1 UNK 0.0019 3 C2 3.7660 1.7380 0.1860 C.ar 1 UNK 0.0712 4 C3 4.2670 0.4830 0.5340 C.ar 1 UNK 0.0038 5 C4 3.7230 -0.6670 -0.0360 C.ar 1 UNK -0.0003 6 C5 2.6780 -0.5640 -0.9540 C.ar 1 UNK -0.0020 7 C6 1.0590 0.8020 -2.2840 C.3 1 UNK 0.1328 8 C7 1.4130 0.1750 -3.6280 C.3 1 UNK 0.0367 9 O -0.0980 0.1630 -1.7530 O.3 1 UNK -0.3801 10 F 3.7600 4.1240 0.3650 F 1 UNK -0.1659 11 C8 4.3470 2.9690 0.7970 C.3 1 UNK 0.4186 12 F1 4.2450 3.0040 2.1580 F 1 UNK -0.1659 13 F2 5.6770 3.1110 0.5260 F 1 UNK -0.1659 14 H -0.4200 0.6220 -0.8070 H 1 UNK 0.2108 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 9 1 11 9 14 1 12 10 11 1 13 11 13 1 14 11 12 1 @MOLECULE FDBF01554_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0464 2 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.1880 3 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3258 4 C1 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2879 5 C2 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1400 6 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2680 7 C3 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1047 8 C4 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1622 9 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2042 10 C5 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1401 11 C6 -0.0500 -2.5310 0.2940 C.ar 1 UNK 0.0294 12 C7 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0005 13 C8 -0.7540 -0.3750 1.1080 C.ar 1 UNK -0.0026 14 C9 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0005 15 C10 0.8330 -1.6740 2.3730 C.ar 1 UNK 0.0294 16 H -4.7080 -0.3630 0.5570 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 16 1 3 2 4 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 13 1 9 6 7 1 10 7 8 1 11 9 10 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01554_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.5890 -3.2240 2.4460 F 1 UNK -0.2042 2 C 1.0740 -2.0360 2.1030 C.ar 1 UNK 0.1401 3 C1 1.4700 -0.8830 2.7790 C.ar 1 UNK 0.0294 4 C2 0.9340 0.3540 2.4210 C.ar 1 UNK -0.0005 5 C3 0.0020 0.4380 1.3870 C.ar 1 UNK -0.0027 6 C4 -0.3940 -0.7160 0.7110 C.ar 1 UNK -0.0005 7 C5 0.1420 -1.9530 1.0690 C.ar 1 UNK 0.0294 8 O 0.3850 1.6320 -1.2640 O.3 1 UNK -0.3588 9 O1 -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3279 10 C6 0.2930 2.4500 -0.0990 C.3 1 UNK 0.2513 11 C7 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1372 12 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2629 13 C8 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1050 14 C9 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1621 15 C10 -2.8880 1.2430 1.6350 C.3 1 UNK 0.0900 16 H 1.3470 1.7760 -1.7780 H 1 UNK 0.2130 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 11 1 8 6 7 ar 9 8 16 1 10 8 10 1 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 15 1 17 13 14 1 @MOLECULE FDBF01554_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.5890 -3.2240 2.4460 F 1 UNK -0.2042 2 C 1.0740 -2.0360 2.1030 C.ar 1 UNK 0.1401 3 C1 1.4700 -0.8830 2.7790 C.ar 1 UNK 0.0294 4 C2 0.9340 0.3540 2.4210 C.ar 1 UNK -0.0005 5 C3 0.0020 0.4380 1.3870 C.ar 1 UNK -0.0026 6 C4 -0.3940 -0.7160 0.7110 C.ar 1 UNK -0.0005 7 C5 0.1420 -1.9530 1.0690 C.ar 1 UNK 0.0294 8 O 0.3850 1.6320 -1.2640 O.3 1 UNK -0.1880 9 O1 -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3258 10 C6 0.2930 2.4500 -0.0990 C.3 1 UNK 0.2879 11 C7 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1400 12 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2680 13 C8 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1047 14 C9 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1622 15 C10 -2.8880 1.2430 1.6350 C.3 1 UNK 0.0464 16 H -3.8050 0.8820 1.1480 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 11 1 8 6 7 ar 9 8 10 1 10 9 14 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 15 1 16 13 14 1 17 15 16 1 @MOLECULE FDBF01555_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.0964 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0275 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3360 4 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3277 5 C2 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2557 6 C3 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1513 7 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2073 8 C4 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1213 9 C5 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1636 10 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2042 11 C6 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1401 12 C7 -0.0500 -2.5310 0.2940 C.ar 1 UNK 0.0294 13 C8 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0005 14 C9 -0.7540 -0.3750 1.1080 C.ar 1 UNK -0.0014 15 C10 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0005 16 C11 0.8330 -1.6740 2.3730 C.ar 1 UNK 0.0294 17 H 1.6580 1.4630 -1.1990 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 17 1 3 1 3 1 4 3 5 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 14 1 10 7 8 1 11 8 9 1 12 10 11 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01555_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1449 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0347 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3293 4 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3278 5 C2 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2544 6 C3 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1341 7 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2889 8 C4 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1015 9 C5 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1619 10 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2042 11 C6 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1401 12 C7 -0.0500 -2.5310 0.2940 C.ar 1 UNK 0.0294 13 C8 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0005 14 C9 -0.7540 -0.3750 1.1080 C.ar 1 UNK -0.0030 15 C10 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0005 16 C11 0.8330 -1.6740 2.3730 C.ar 1 UNK 0.0294 17 H -3.5510 -0.0130 0.9080 H 1 UNK 0.1237 @BOND 1 1 2 1 2 1 3 1 3 3 5 1 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 14 1 9 7 8 1 10 7 17 1 11 8 9 1 12 10 11 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01555_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0464 2 C1 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1449 3 C2 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0347 4 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3293 5 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3278 6 C3 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2547 7 C4 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1371 8 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2681 9 C5 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1047 10 C6 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1621 11 F 1.5120 -3.7890 1.5530 F 1 UNK -0.2042 12 C7 0.7750 -2.6800 1.4090 C.ar 1 UNK 0.1401 13 C8 -0.0500 -2.5310 0.2940 C.ar 1 UNK 0.0294 14 C9 -0.8170 -1.3750 0.1430 C.ar 1 UNK -0.0005 15 C10 -0.7540 -0.3750 1.1080 C.ar 1 UNK -0.0027 16 C11 0.0670 -0.5180 2.2220 C.ar 1 UNK -0.0005 17 C12 0.8330 -1.6740 2.3730 C.ar 1 UNK 0.0294 18 H -4.7080 -0.3630 0.5570 H 1 UNK 0.0495 @BOND 1 1 8 1 2 1 18 1 3 2 3 1 4 2 4 1 5 4 6 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 15 1 11 8 9 1 12 9 10 1 13 11 12 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF01555_H_4 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6260 1.8170 -1.9260 C.3 1 UNK 0.0964 2 C1 1.4330 1.6260 -3.4270 C.3 1 UNK 0.0275 3 F 1.5890 -3.2240 2.4460 F 1 UNK -0.2042 4 C2 1.0740 -2.0360 2.1030 C.ar 1 UNK 0.1401 5 C3 1.4700 -0.8830 2.7790 C.ar 1 UNK 0.0294 6 C4 0.9340 0.3540 2.4210 C.ar 1 UNK -0.0005 7 C5 0.0020 0.4380 1.3870 C.ar 1 UNK -0.0027 8 C6 -0.3940 -0.7160 0.7110 C.ar 1 UNK -0.0005 9 C7 0.1420 -1.9530 1.0690 C.ar 1 UNK 0.0294 10 O 0.3850 1.6320 -1.2640 O.3 1 UNK -0.3360 11 O1 -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3278 12 C8 0.2930 2.4500 -0.0990 C.3 1 UNK 0.2543 13 C9 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1374 14 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2629 15 C10 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1050 16 C11 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1621 17 C12 -2.8880 1.2430 1.6350 C.3 1 UNK 0.0900 18 H 2.3670 1.1170 -1.5120 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 18 1 3 1 10 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 13 1 11 8 9 ar 12 10 12 1 13 11 16 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 14 17 1 19 15 16 1 @MOLECULE FDBF01555_H_5 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6260 1.8170 -1.9260 C.3 1 UNK 0.1449 2 C1 1.4330 1.6260 -3.4270 C.3 1 UNK 0.0347 3 F 1.5890 -3.2240 2.4460 F 1 UNK -0.2042 4 C2 1.0740 -2.0360 2.1030 C.ar 1 UNK 0.1401 5 C3 1.4700 -0.8830 2.7790 C.ar 1 UNK 0.0294 6 C4 0.9340 0.3540 2.4210 C.ar 1 UNK -0.0005 7 C5 0.0020 0.4380 1.3870 C.ar 1 UNK -0.0027 8 C6 -0.3940 -0.7160 0.7110 C.ar 1 UNK -0.0005 9 C7 0.1420 -1.9530 1.0690 C.ar 1 UNK 0.0294 10 O 0.3850 1.6320 -1.2640 O.3 1 UNK -0.3293 11 O1 -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3278 12 C8 0.2930 2.4500 -0.0990 C.3 1 UNK 0.2547 13 C9 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1371 14 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2681 15 C10 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1047 16 C11 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1621 17 C12 -2.8880 1.2430 1.6350 C.3 1 UNK 0.0464 18 H -3.8050 0.8820 1.1480 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 10 1 3 3 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 13 1 10 8 9 ar 11 10 12 1 12 11 16 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 14 17 1 18 15 16 1 19 17 18 1 @MOLECULE FDBF01556_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1401 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0371 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3275 4 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3280 5 C2 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2518 6 C3 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1308 7 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2912 8 C4 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1013 9 C5 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1619 10 C6 1.9720 1.2340 -1.0670 C.ar 1 UNK 0.0046 11 C7 2.8790 1.7750 -0.1720 C.ar 1 UNK -0.0019 12 C8 3.9460 0.9960 0.2760 C.ar 1 UNK -0.0002 13 C9 4.0910 -0.3150 -0.1800 C.ar 1 UNK -0.0000 14 C10 3.1690 -0.8460 -1.0810 C.ar 1 UNK -0.0002 15 C11 2.1020 -0.0660 -1.5280 C.ar 1 UNK -0.0019 16 H -3.5510 -0.0130 0.9080 H 1 UNK 0.1235 @BOND 1 1 2 1 2 1 3 1 3 1 10 1 4 3 5 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 16 1 11 8 9 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01556_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1401 2 C1 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0371 3 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3274 4 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3279 5 C2 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2535 6 C3 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1499 7 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2101 8 C4 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1210 9 C5 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1636 10 C6 1.9720 1.2340 -1.0670 C.ar 1 UNK 0.0040 11 C7 2.8790 1.7750 -0.1720 C.ar 1 UNK -0.0103 12 C8 3.9460 0.9960 0.2760 C.ar 1 UNK -0.0453 13 C9 4.0910 -0.3150 -0.1800 C.ar 1 UNK -0.0083 14 C10 3.1690 -0.8460 -1.0810 C.ar 1 UNK -0.0009 15 C11 2.1020 -0.0660 -1.5280 C.ar 1 UNK -0.0020 16 H 4.6730 1.4150 0.9870 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 3 1 3 1 10 1 4 3 5 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 12 16 1 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01556_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9720 1.2340 -1.0670 C.ar 1 UNK 0.0040 2 C1 2.8790 1.7750 -0.1720 C.ar 1 UNK -0.0103 3 C2 3.9460 0.9960 0.2760 C.ar 1 UNK -0.0453 4 C3 4.0910 -0.3150 -0.1800 C.ar 1 UNK -0.0083 5 C4 3.1690 -0.8460 -1.0810 C.ar 1 UNK -0.0009 6 C5 2.1020 -0.0660 -1.5280 C.ar 1 UNK -0.0020 7 C6 -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0898 8 C7 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1401 9 C8 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0371 10 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3275 11 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3280 12 C9 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2521 13 C10 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1343 14 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2651 15 C11 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1048 16 C12 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1621 17 H 4.6730 1.4150 0.9870 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 17 1 7 4 5 ar 8 5 6 ar 9 7 14 1 10 8 9 1 11 8 10 1 12 10 12 1 13 11 16 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF01556_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9720 1.2340 -1.0670 C.ar 1 UNK 0.0046 2 C1 2.8790 1.7750 -0.1720 C.ar 1 UNK -0.0019 3 C2 3.9460 0.9960 0.2760 C.ar 1 UNK -0.0002 4 C3 4.0910 -0.3150 -0.1800 C.ar 1 UNK -0.0000 5 C4 3.1690 -0.8460 -1.0810 C.ar 1 UNK -0.0002 6 C5 2.1020 -0.0660 -1.5280 C.ar 1 UNK -0.0019 7 C6 -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0461 8 C7 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1401 9 C8 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0371 10 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3275 11 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3280 12 C9 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2521 13 C10 -1.5910 0.8880 0.9430 C.3 1 UNK 0.1340 14 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2703 15 C11 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1045 16 C12 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1621 17 H -4.7080 -0.3630 0.5570 H 1 UNK 0.0495 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 7 17 1 10 8 9 1 11 8 10 1 12 10 12 1 13 11 16 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF01556_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9720 1.2340 -1.0670 C.ar 1 UNK 0.0046 2 C1 2.8790 1.7750 -0.1720 C.ar 1 UNK -0.0019 3 C2 3.9460 0.9960 0.2760 C.ar 1 UNK -0.0002 4 C3 4.0910 -0.3150 -0.1800 C.ar 1 UNK -0.0000 5 C4 3.1690 -0.8460 -1.0810 C.ar 1 UNK -0.0002 6 C5 2.1020 -0.0660 -1.5280 C.ar 1 UNK -0.0019 7 C6 -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0895 8 C7 0.8170 2.0780 -1.5510 C.3 1 UNK 0.1401 9 C8 0.8110 2.2250 -3.0690 C.3 1 UNK 0.0371 10 O -0.4030 1.4880 -1.1300 O.3 1 UNK -0.3277 11 O1 -1.5360 3.1740 0.0740 O.3 1 UNK -0.3282 12 C9 -0.7870 1.9580 0.1600 C.3 1 UNK 0.2463 13 C10 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0922 14 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2697 15 C11 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1046 16 C12 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1621 17 H -0.9880 -0.0230 1.0620 H 1 UNK 0.0535 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 8 9 1 10 8 10 1 11 10 12 1 12 11 16 1 13 11 12 1 14 12 13 1 15 13 14 1 16 13 17 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF01556_H_6 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6430 0.8560 -1.3580 C.ar 1 UNK 0.0046 2 C1 3.7730 1.3440 -0.7020 C.ar 1 UNK -0.0019 3 C2 4.7120 0.4570 -0.1760 C.ar 1 UNK -0.0002 4 C3 4.5210 -0.9190 -0.3070 C.ar 1 UNK -0.0000 5 C4 3.3910 -1.4070 -0.9630 C.ar 1 UNK -0.0002 6 C5 2.4520 -0.5190 -1.4880 C.ar 1 UNK -0.0019 7 C6 1.6260 1.8170 -1.9260 C.3 1 UNK 0.1401 8 C7 1.4330 1.6260 -3.4270 C.3 1 UNK 0.0371 9 O 0.3850 1.6320 -1.2640 O.3 1 UNK -0.3277 10 O1 -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3282 11 C8 0.2930 2.4500 -0.0990 C.3 1 UNK 0.2478 12 C9 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1075 13 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2159 14 C10 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1205 15 C11 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1636 16 H -0.1610 0.8140 1.2780 H 1 UNK 0.0550 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 9 11 1 11 10 15 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 16 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF01556_H_7 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6430 0.8560 -1.3580 C.ar 1 UNK 0.0046 2 C1 3.7730 1.3440 -0.7020 C.ar 1 UNK -0.0019 3 C2 4.7120 0.4570 -0.1760 C.ar 1 UNK -0.0002 4 C3 4.5210 -0.9190 -0.3070 C.ar 1 UNK -0.0000 5 C4 3.3910 -1.4070 -0.9630 C.ar 1 UNK -0.0002 6 C5 2.4520 -0.5190 -1.4880 C.ar 1 UNK -0.0019 7 C6 1.6260 1.8170 -1.9260 C.3 1 UNK 0.1401 8 C7 1.4330 1.6260 -3.4270 C.3 1 UNK 0.0371 9 O 0.3850 1.6320 -1.2640 O.3 1 UNK -0.3275 10 O1 -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3280 11 C8 0.2930 2.4500 -0.0990 C.3 1 UNK 0.2521 12 C9 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1340 13 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2703 14 C10 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1045 15 C11 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1621 16 C12 -2.8880 1.2430 1.6350 C.3 1 UNK 0.0461 17 H -3.8050 0.8820 1.1480 H 1 UNK 0.0495 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 9 11 1 11 10 15 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 13 16 1 17 14 15 1 18 16 17 1 @MOLECULE FDBF01557_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.3370 -0.6170 0.0100 O.2 1 UNK -0.2469 2 C -7.1170 -0.5820 -0.0960 C.2 1 UNK 0.3659 3 N -6.2170 -0.3620 0.9450 N.am 1 UNK -0.1471 4 C1 -5.0410 -0.4060 0.3640 C.2 1 UNK 0.1305 5 N1 -5.0870 -0.6450 -0.9770 N.2 1 UNK -0.1465 6 N2 -6.4060 -0.7590 -1.2720 N.am 1 UNK -0.0596 7 H -4.0950 -0.2860 0.9110 H 1 UNK 0.1037 @BOND 1 1 2 2 2 2 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 4 7 1 7 5 6 2 @MOLECULE FDBF01557_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.2010 0.9910 -0.2600 O.2 1 UNK -0.2469 2 C -6.0790 0.6730 0.1160 C.2 1 UNK 0.3659 3 N -5.1760 1.5140 0.7640 N.am 1 UNK -0.1471 4 C1 -4.1290 0.7540 0.9770 C.2 1 UNK 0.1305 5 N1 -4.2590 -0.5210 0.5170 N.2 1 UNK -0.1465 6 N2 -5.5020 -0.5810 -0.0340 N.am 1 UNK -0.0596 7 H -3.2110 1.1160 1.4640 H 1 UNK 0.1037 @BOND 1 1 2 2 2 2 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 4 7 1 7 5 6 2 @MOLECULE FDBF01558_H_1 20 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6730 0.0320 0.9000 O.3 1 UNK -0.4794 2 C -0.8400 -1.1240 1.1760 C.3 1 UNK 0.1761 3 C1 0.3680 -1.1090 0.1850 C.3 1 UNK 0.0779 4 C2 0.4180 0.3720 -0.0310 C.ar 1 UNK 0.0151 5 C3 -0.7860 0.9390 0.3760 C.ar 1 UNK 0.1267 6 C4 -1.0550 2.2860 0.2380 C.ar 1 UNK -0.0113 7 C5 -0.0610 3.0900 -0.3150 C.ar 1 UNK -0.0057 8 C6 1.1630 2.5330 -0.7210 C.ar 1 UNK -0.0036 9 C7 1.4220 1.1580 -0.5840 C.ar 1 UNK -0.0068 10 C8 2.7200 0.5770 -1.0800 C.3 1 UNK 0.0990 11 N 3.4830 -0.2390 -0.1340 N.3 1 UNK -0.2677 12 C9 2.9440 -1.5770 0.1040 C.3 1 UNK 0.0732 13 C10 1.6210 -1.6810 0.8790 C.3 1 UNK 0.0290 14 C11 3.8690 0.4710 1.0790 C.3 1 UNK 0.0899 15 C12 0.0600 -1.8330 -1.1120 C.2 1 UNK -0.0211 16 C13 -1.0600 -2.5340 -1.3400 C.2 1 UNK 0.0021 17 C14 -2.1380 -2.7290 -0.3230 C.3 1 UNK 0.1773 18 O1 -3.2430 -1.9100 -0.6940 O.3 1 UNK -0.2182 19 C15 -1.6810 -2.4010 1.1010 C.3 1 UNK 0.0816 20 H -2.0150 2.7180 0.5570 H 1 UNK 0.0660 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 19 1 5 3 15 1 6 3 4 1 7 3 13 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 6 7 ar 12 6 20 1 13 7 8 ar 14 8 9 ar 15 9 10 1 16 10 11 1 17 11 12 1 18 11 14 1 19 12 13 1 20 15 16 2 21 16 17 1 22 17 18 1 23 17 19 1 @MOLECULE FDBF01559_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4340 -0.5220 -0.1290 C.2 1 UNK -0.0672 2 C1 0.4340 0.5210 -0.1290 C.2 1 UNK -0.0125 3 C2 -0.0170 -1.9790 -0.1820 C.3 1 UNK 0.0179 4 C3 0.1890 -2.5720 1.2060 C.3 1 UNK 0.0044 5 O 5.9860 -0.2500 -0.1270 O.3 1 UNK -0.2866 6 C4 4.6380 -0.0630 -0.1270 C.ar 1 UNK 0.1957 7 C5 3.9480 0.0320 -1.3350 C.ar 1 UNK 0.0420 8 C6 2.5660 0.2240 -1.3370 C.ar 1 UNK 0.0033 9 C7 1.9020 0.3170 -0.1290 C.ar 1 UNK -0.0007 10 C8 2.5640 0.2260 1.0790 C.ar 1 UNK 0.0033 11 C9 3.9460 0.0340 1.0810 C.ar 1 UNK 0.0420 12 H -1.5240 -0.3700 -0.1290 H 1 UNK 0.0585 @BOND 1 1 3 1 2 1 2 2 3 1 12 1 4 2 9 1 5 3 4 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01559_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4340 -0.5220 -0.1290 C.2 1 UNK -0.0344 2 C1 0.4340 0.5210 -0.1290 C.2 1 UNK -0.0493 3 C2 -0.0170 -1.9790 -0.1820 C.3 1 UNK 0.0254 4 C3 0.1890 -2.5720 1.2060 C.3 1 UNK 0.0050 5 O 5.9860 -0.2500 -0.1270 O.3 1 UNK -0.2866 6 C4 4.6380 -0.0630 -0.1270 C.ar 1 UNK 0.1957 7 C5 3.9480 0.0320 -1.3350 C.ar 1 UNK 0.0420 8 C6 2.5660 0.2240 -1.3370 C.ar 1 UNK 0.0027 9 C7 1.9020 0.3170 -0.1290 C.ar 1 UNK -0.0079 10 C8 2.5640 0.2260 1.0790 C.ar 1 UNK 0.0027 11 C9 3.9460 0.0340 1.0810 C.ar 1 UNK 0.0420 12 H 0.1310 1.5780 -0.1680 H 1 UNK 0.0627 @BOND 1 1 3 1 2 1 2 2 3 2 12 1 4 2 9 1 5 3 4 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01559_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 -1.5730 0.2550 C.3 1 UNK 0.0260 2 C1 -4.1380 -1.7110 1.7370 C.3 1 UNK 0.0050 3 O 3.4150 1.5130 -0.8050 O.3 1 UNK -0.5055 4 C2 -1.9840 0.1900 -0.0890 C.2 1 UNK -0.0046 5 C3 -2.3780 -1.1240 0.0090 C.2 1 UNK -0.0261 6 C4 -0.5840 0.5340 -0.2750 C.ar 1 UNK -0.0001 7 C5 -0.0590 0.6500 -1.5620 C.ar 1 UNK 0.0031 8 C6 1.2850 0.9790 -1.7400 C.ar 1 UNK 0.0366 9 C7 2.0950 1.1900 -0.6300 C.ar 1 UNK 0.1337 10 C8 1.5790 1.0770 0.6560 C.ar 1 UNK 0.0366 11 C9 0.2350 0.7470 0.8340 C.ar 1 UNK 0.0031 12 H 4.1140 1.1870 -0.0200 H 1 UNK 0.2922 @BOND 1 1 5 1 2 1 2 1 3 3 9 1 4 3 12 1 5 4 6 1 6 4 5 2 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01559_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 -1.5730 0.2550 C.3 1 UNK 0.0179 2 C1 -4.1380 -1.7110 1.7370 C.3 1 UNK 0.0044 3 O 3.4150 1.5130 -0.8050 O.3 1 UNK -0.2866 4 C2 -1.9840 0.1900 -0.0890 C.2 1 UNK -0.0125 5 C3 -2.3780 -1.1240 0.0090 C.2 1 UNK -0.0672 6 C4 -0.5840 0.5340 -0.2750 C.ar 1 UNK -0.0007 7 C5 -0.0590 0.6500 -1.5620 C.ar 1 UNK 0.0033 8 C6 1.2850 0.9790 -1.7400 C.ar 1 UNK 0.0420 9 C7 2.0950 1.1900 -0.6300 C.ar 1 UNK 0.1957 10 C8 1.5790 1.0770 0.6560 C.ar 1 UNK 0.0420 11 C9 0.2350 0.7470 0.8340 C.ar 1 UNK 0.0033 12 H -1.6660 -1.9600 -0.0450 H 1 UNK 0.0585 @BOND 1 1 5 1 2 1 2 1 3 3 9 1 4 4 6 1 5 4 5 2 6 5 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01560_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0380 0.5680 -0.0010 O.3 1 UNK -0.4500 2 C -1.1660 1.2170 -0.0010 C.2 1 UNK 0.3409 3 O1 -1.2880 2.4490 0.0010 O.2 1 UNK -0.2449 4 C1 1.2140 1.3850 0.0010 C.3 1 UNK 0.1839 5 C2 -2.2790 0.2800 -0.0010 C.ar 1 UNK 0.0756 6 C3 -3.5900 0.7550 0.0010 C.ar 1 UNK 0.0064 7 C4 -4.6570 -0.1430 0.0010 C.ar 1 UNK 0.0002 8 C5 -4.4130 -1.5160 0.0000 C.ar 1 UNK 0.0000 9 C6 -3.1010 -1.9910 -0.0010 C.ar 1 UNK 0.0002 10 C7 -2.0340 -1.0930 -0.0010 C.ar 1 UNK 0.0064 11 H 2.1020 0.7360 0.0010 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 2 3 2 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01560_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2470 -0.1110 -0.2050 C.ar 1 UNK 0.0679 2 C1 4.2260 -0.8480 -0.8060 C.ar 1 UNK -0.0388 3 C2 4.4860 -1.5850 -1.9620 C.ar 1 UNK -0.0081 4 C3 5.7650 -1.5850 -2.5170 C.ar 1 UNK -0.0006 5 C4 6.7860 -0.8480 -1.9150 C.ar 1 UNK 0.0002 6 C5 6.5270 -0.1110 -0.7600 C.ar 1 UNK 0.0058 7 O 4.0500 1.6300 0.8080 O.3 1 UNK -0.4413 8 C6 5.0040 0.6830 1.0250 C.2 1 UNK 0.3407 9 O1 5.5970 0.4900 2.0750 O.2 1 UNK -0.2449 10 C7 3.7290 2.4600 1.9170 C.3 1 UNK 0.2560 11 H 3.2120 -0.8590 -0.3810 H 1 UNK 0.0632 @BOND 1 1 2 ar 2 1 6 ar 3 1 8 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 8 9 2 @MOLECULE FDBF01560_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0850 -2.5150 -0.4280 C.ar 1 UNK 0.0756 2 C1 -2.2840 -2.3240 -1.0840 C.ar 1 UNK 0.0064 3 C2 -3.4740 -2.5540 -0.3950 C.ar 1 UNK 0.0002 4 C3 -3.4400 -2.9720 0.9360 C.ar 1 UNK 0.0000 5 C4 -2.2150 -3.1590 1.5770 C.ar 1 UNK 0.0002 6 C5 -1.0250 -2.9280 0.8880 C.ar 1 UNK 0.0064 7 O 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4500 8 C6 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.3409 9 O1 0.2990 -2.4250 -2.3670 O.2 1 UNK -0.2449 10 C7 2.1410 -0.9860 -0.8620 C.3 1 UNK 0.1839 11 H 1.6350 -0.0950 -1.2630 H 1 UNK 0.0812 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 9 2 11 10 11 1 @MOLECULE FDBF01560_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0720 1.6270 -0.3100 C.ar 1 UNK -0.0388 2 C1 -2.4210 1.3730 -0.0430 C.ar 1 UNK 0.0679 3 C2 -3.3760 2.3710 -0.2350 C.ar 1 UNK 0.0058 4 C3 -2.9870 3.6290 -0.6970 C.ar 1 UNK 0.0002 5 C4 -1.6440 3.8880 -0.9650 C.ar 1 UNK -0.0006 6 C5 -0.6880 2.8900 -0.7720 C.ar 1 UNK -0.0081 7 O -4.1330 -0.2120 0.0330 O.3 1 UNK -0.4413 8 C6 -2.8590 0.0690 0.4410 C.2 1 UNK 0.3407 9 O1 -2.1670 -0.6860 1.1320 O.2 1 UNK -0.2449 10 C7 -4.6790 -1.4690 0.4470 C.3 1 UNK 0.2560 11 H -0.3060 0.8510 -0.1620 H 1 UNK 0.0632 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 8 9 2 @MOLECULE FDBF01560_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6740 -0.8240 -0.5140 C.ar 1 UNK 0.0750 2 C1 -1.6410 0.5090 -0.1050 C.ar 1 UNK 0.0064 3 C2 -2.8210 1.1550 0.2650 C.ar 1 UNK -0.0004 4 C3 -4.0340 0.4670 0.2260 C.ar 1 UNK -0.0083 5 C4 -4.0670 -0.8660 -0.1830 C.ar 1 UNK -0.0449 6 C5 -2.8870 -1.5120 -0.5530 C.ar 1 UNK -0.0019 7 O 0.6430 -0.9970 -0.2320 O.3 1 UNK -0.4413 8 C6 -0.4180 -1.5100 -0.9100 C.2 1 UNK 0.3413 9 O1 -0.3780 -2.4080 -1.7370 O.2 1 UNK -0.2449 10 C7 1.9110 -1.5760 -0.5280 C.3 1 UNK 0.2560 11 H -5.0180 -1.4180 -0.2180 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 11 1 9 7 8 1 10 7 10 1 11 8 9 2 @MOLECULE FDBF01560_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6740 -0.8240 -0.5140 C.ar 1 UNK 0.0756 2 C1 -1.6410 0.5090 -0.1050 C.ar 1 UNK 0.0058 3 C2 -2.8210 1.1550 0.2650 C.ar 1 UNK -0.0081 4 C3 -4.0340 0.4670 0.2260 C.ar 1 UNK -0.0451 5 C4 -4.0670 -0.8660 -0.1830 C.ar 1 UNK -0.0081 6 C5 -2.8870 -1.5120 -0.5530 C.ar 1 UNK 0.0058 7 O 0.6430 -0.9970 -0.2320 O.3 1 UNK -0.4413 8 C6 -0.4180 -1.5100 -0.9100 C.2 1 UNK 0.3413 9 O1 -0.3780 -2.4080 -1.7370 O.2 1 UNK -0.2449 10 C7 1.9110 -1.5760 -0.5280 C.3 1 UNK 0.2560 11 H -4.9640 0.9750 0.5190 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 7 8 1 10 7 10 1 11 8 9 2 @MOLECULE FDBF01561_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 P -0.0020 0.9620 0.2080 P.3 1 UNK 0.5134 2 F -0.0100 0.9500 -1.3630 F 1 UNK -0.1327 3 O -0.9060 -0.3130 0.6210 O.3 1 UNK -0.2727 4 O1 1.5080 0.5350 0.6010 O.3 1 UNK -0.2993 5 O2 -0.4520 2.2860 0.7500 O.2 1 UNK -0.2228 6 C -2.2710 -0.3140 0.2420 C.3 1 UNK 0.1265 7 C1 -2.3690 -0.2320 -1.2740 C.3 1 UNK 0.0327 8 C2 -2.9410 -1.5670 0.7860 C.3 1 UNK 0.0327 9 H 1.9050 -0.4240 0.2370 H 1 UNK 0.2223 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 1 5 2 5 3 6 1 6 4 9 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF01562_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P -0.0020 0.9620 0.2080 P.3 1 UNK 0.5400 2 F -0.0100 0.9500 -1.3630 F 1 UNK -0.1313 3 O -0.9060 -0.3130 0.6210 O.3 1 UNK -0.2978 4 O1 1.5080 0.5350 0.6010 O.2 1 UNK -0.2204 5 O2 -0.4520 2.2860 0.7500 O.3 1 UNK -0.1128 6 H -1.9660 -0.3140 0.3270 H 1 UNK 0.2223 @BOND 1 1 2 1 2 1 4 2 3 1 3 1 4 1 5 1 5 3 6 1 @MOLECULE FDBF01563_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 2 C 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1564 3 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2236 4 C1 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.0988 5 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3141 6 C2 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1078 7 C3 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1314 8 H 3.4000 -1.1790 -0.1800 H 1 UNK 0.1029 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 5 7 1 @MOLECULE FDBF01563_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 2 C 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1477 3 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2130 4 C1 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1789 5 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3131 6 C2 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0443 7 C3 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1315 8 H 2.6230 2.6920 1.3330 H 1 UNK 0.0840 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 8 1 @MOLECULE FDBF01563_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 2 C 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1572 3 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2123 4 C1 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1791 5 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3115 6 C2 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1080 7 C3 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0821 8 H 1.0020 -0.1230 1.7480 H 1 UNK 0.0571 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 7 8 1 @MOLECULE FDBF01564_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0397 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0596 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1587 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2181 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1360 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2270 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1309 8 H 4.3870 -1.9920 -0.4430 H 1 UNK 0.0394 @BOND 1 1 8 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01564_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0716 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1565 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2197 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1185 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3389 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1044 8 H 2.2430 0.1330 1.7300 H 1 UNK 0.1672 @BOND 1 1 5 1 2 2 3 1 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 @MOLECULE FDBF01564_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0737 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0603 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1493 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2184 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1399 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2366 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0665 8 H 2.6230 2.6920 1.3330 H 1 UNK 0.0861 @BOND 1 1 5 1 2 2 3 1 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 @MOLECULE FDBF01565_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 2 C 2.4910 2.9600 1.5600 C.3 1 UNK 0.2277 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 4 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1539 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2128 6 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1757 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3355 8 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0972 9 H 2.2430 0.1330 1.7300 H 1 UNK 0.1673 @BOND 1 1 2 1 2 2 8 1 3 3 4 1 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 9 1 @MOLECULE FDBF01565_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 2 C 2.4910 2.9600 1.5600 C.3 1 UNK 0.2299 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 4 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1553 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2221 6 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1181 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2340 8 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1214 9 H 3.4000 -1.1790 -0.1800 H 1 UNK 0.1047 @BOND 1 1 2 1 2 2 8 1 3 3 4 1 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01566_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0380 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1567 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2198 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1171 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3112 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1080 8 C4 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1317 9 H 4.3870 -1.9920 -0.4430 H 1 UNK 0.0393 @BOND 1 1 9 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 @MOLECULE FDBF01566_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0719 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1473 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2202 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1213 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3189 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0439 8 C4 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1310 9 H 2.6230 2.6920 1.3330 H 1 UNK 0.0840 @BOND 1 1 5 1 2 2 3 1 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 9 7 9 1 @MOLECULE FDBF01566_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0719 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1567 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2195 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1215 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3173 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1076 8 C4 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0817 9 H 1.0020 -0.1230 1.7480 H 1 UNK 0.0571 @BOND 1 1 5 1 2 2 3 1 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 9 8 9 1 @MOLECULE FDBF01567_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0397 2 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 3 C1 2.4910 2.9600 1.5600 C.3 1 UNK 0.2299 4 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0599 5 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1556 6 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2184 7 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1357 8 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2303 9 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1218 10 H 4.3870 -1.9920 -0.4430 H 1 UNK 0.0394 @BOND 1 1 10 1 2 1 7 1 3 2 3 1 4 3 9 1 5 4 5 1 6 5 6 ar 7 5 9 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01567_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0716 2 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 3 C1 2.4910 2.9600 1.5600 C.3 1 UNK 0.2277 4 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 5 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1535 6 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2200 7 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1183 8 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3413 9 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0968 10 H 2.2430 0.1330 1.7300 H 1 UNK 0.1669 @BOND 1 1 7 1 2 2 3 1 3 3 9 1 4 4 5 1 5 5 6 ar 6 5 9 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 10 1 @MOLECULE FDBF01568_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 2 C 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1564 3 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2236 4 C1 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.0990 5 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3118 6 C2 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1080 7 C3 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 8 C4 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0024 9 C5 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0003 10 C6 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0000 11 C7 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0003 12 C8 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0024 13 C9 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1337 14 H 3.4000 -1.1790 -0.1800 H 1 UNK 0.1030 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 14 1 6 4 5 ar 7 5 6 ar 8 5 13 1 9 7 8 ar 10 7 12 ar 11 7 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF01568_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 2 C 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1478 3 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2130 4 C1 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1792 5 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3109 6 C2 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0446 7 C3 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 8 C4 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0024 9 C5 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0003 10 C6 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0000 11 C7 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0003 12 C8 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0024 13 C9 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1337 14 H 2.6230 2.6920 1.3330 H 1 UNK 0.0840 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 13 1 8 6 14 1 9 7 8 ar 10 7 12 ar 11 7 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF01568_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 2 C 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1572 3 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2123 4 C1 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1797 5 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3029 6 C2 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1085 7 C3 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 8 C4 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0030 9 C5 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0086 10 C6 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0451 11 C7 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0086 12 C8 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0030 13 C9 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1344 14 H -3.1470 -0.5820 0.7930 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 13 1 8 7 8 ar 9 7 12 ar 10 7 13 1 11 8 9 ar 12 9 10 ar 13 10 14 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF01569_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 2 C 2.4910 2.9600 1.5600 C.3 1 UNK 0.2279 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 4 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1533 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2239 6 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.0986 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3165 8 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0999 9 C4 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1311 10 H 3.4000 -1.1790 -0.1800 H 1 UNK 0.1029 @BOND 1 1 2 1 2 2 8 1 3 3 4 1 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 10 1 8 6 7 ar 9 7 8 ar 10 7 9 1 @MOLECULE FDBF01569_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 2 C 2.4910 2.9600 1.5600 C.3 1 UNK 0.2279 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 4 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1541 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2126 6 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1789 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3139 8 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1001 9 C4 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0818 10 H 1.0020 -0.1230 1.7480 H 1 UNK 0.0571 @BOND 1 1 2 1 2 2 8 1 3 3 4 1 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 9 1 10 9 10 1 @MOLECULE FDBF01570_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0638 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1565 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2197 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1181 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3389 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1044 8 C4 4.7770 -2.1510 -0.5370 C.3 1 UNK 0.0084 9 H 2.2430 0.1330 1.7300 H 1 UNK 0.1672 @BOND 1 1 8 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 9 1 @MOLECULE FDBF01570_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0657 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0603 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1493 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2185 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1395 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2367 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0665 8 C4 4.7770 -2.1510 -0.5370 C.3 1 UNK 0.0084 9 H 2.6230 2.6920 1.3330 H 1 UNK 0.0861 @BOND 1 1 8 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 9 1 @MOLECULE FDBF01570_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0612 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0596 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1587 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2177 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1399 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2267 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1309 8 C4 4.7770 -2.1510 -0.5370 C.3 1 UNK -0.0184 9 H 4.7500 -3.2480 -0.6220 H 1 UNK 0.0317 @BOND 1 1 8 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF01571_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0640 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1473 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2202 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1209 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3189 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0439 8 C4 4.7770 -2.1510 -0.5370 C.3 1 UNK 0.0084 9 C5 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1310 10 H 2.6230 2.6920 1.3330 H 1 UNK 0.0840 @BOND 1 1 8 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 9 1 10 7 10 1 @MOLECULE FDBF01571_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0595 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1567 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2195 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1210 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3110 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1080 8 C4 4.7770 -2.1510 -0.5370 C.3 1 UNK -0.0185 9 C5 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1317 10 H 4.7500 -3.2480 -0.6220 H 1 UNK 0.0317 @BOND 1 1 8 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 9 1 10 8 10 1 @MOLECULE FDBF01571_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0640 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1567 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2195 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1210 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3173 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1076 8 C4 4.7770 -2.1510 -0.5370 C.3 1 UNK 0.0084 9 C5 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0817 10 H 1.0020 -0.1230 1.7480 H 1 UNK 0.0571 @BOND 1 1 8 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 9 1 10 9 10 1 @MOLECULE FDBF01572_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3001 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.1783 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2322 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.0607 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1519 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4042 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.1345 10 C5 0.0360 -1.6160 -0.8860 C.ar 1 UNK 0.0004 11 C6 -0.5800 -0.7680 -1.8060 C.ar 1 UNK -0.0024 12 C7 -1.9230 -0.4270 -1.6500 C.ar 1 UNK -0.0003 13 C8 -2.6510 -0.9340 -0.5730 C.ar 1 UNK -0.0000 14 C9 -2.0350 -1.7820 0.3470 C.ar 1 UNK -0.0003 15 C10 -0.6910 -2.1230 0.1900 C.ar 1 UNK -0.0024 16 H 4.2390 1.5490 0.1040 H 1 UNK 0.0854 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 16 1 8 5 7 1 9 6 7 ar 10 7 8 ar 11 9 10 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01572_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3085 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.0982 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2332 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.1237 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1609 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4048 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.1338 10 C5 0.0360 -1.6160 -0.8860 C.ar 1 UNK 0.0004 11 C6 -0.5800 -0.7680 -1.8060 C.ar 1 UNK -0.0024 12 C7 -1.9230 -0.4270 -1.6500 C.ar 1 UNK -0.0003 13 C8 -2.6510 -0.9340 -0.5730 C.ar 1 UNK -0.0000 14 C9 -2.0350 -1.7820 0.3470 C.ar 1 UNK -0.0003 15 C10 -0.6910 -2.1230 0.1900 C.ar 1 UNK -0.0024 16 H 2.4950 -1.9810 1.5750 H 1 UNK 0.1029 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 2 16 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 6 7 ar 10 7 8 ar 11 9 10 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01572_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.2996 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.1790 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2221 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.1245 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1614 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4049 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.1345 10 C5 0.0360 -1.6160 -0.8860 C.ar 1 UNK 0.0004 11 C6 -0.5800 -0.7680 -1.8060 C.ar 1 UNK -0.0030 12 C7 -1.9230 -0.4270 -1.6500 C.ar 1 UNK -0.0086 13 C8 -2.6510 -0.9340 -0.5730 C.ar 1 UNK -0.0451 14 C9 -2.0350 -1.7820 0.3470 C.ar 1 UNK -0.0086 15 C10 -0.6910 -2.1230 0.1900 C.ar 1 UNK -0.0030 16 H -3.7100 -0.6650 -0.4500 H 1 UNK 0.0630 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 7 1 8 6 7 ar 9 7 8 ar 10 9 10 1 11 10 11 ar 12 10 15 ar 13 11 12 ar 14 12 13 ar 15 13 16 1 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01572_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 2 C 2.4910 2.9600 1.5600 C.3 1 UNK 0.2279 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 4 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1533 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2239 6 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.0988 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3143 8 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1001 9 C4 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 10 C5 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0024 11 C6 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0003 12 C7 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0000 13 C8 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0003 14 C9 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0024 15 C10 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1334 16 H 3.4000 -1.1790 -0.1800 H 1 UNK 0.1029 @BOND 1 1 2 1 2 2 8 1 3 3 4 1 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 16 1 8 6 7 ar 9 7 8 ar 10 7 15 1 11 9 10 ar 12 9 14 ar 13 9 15 1 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF01572_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 2 C 2.4910 2.9600 1.5600 C.3 1 UNK 0.2279 3 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 4 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1541 5 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2126 6 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1794 7 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3054 8 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1007 9 C4 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 10 C5 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0030 11 C6 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0086 12 C7 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0451 13 C8 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0086 14 C9 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0030 15 C10 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1341 16 H -3.1470 -0.5820 0.7930 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 8 1 3 3 4 1 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 15 1 10 9 10 ar 11 9 14 ar 12 9 15 1 13 10 11 ar 14 11 12 ar 15 12 16 1 16 12 13 ar 17 13 14 ar @MOLECULE FDBF01573_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1344 2 C1 -3.4830 -0.6190 0.7160 C.ar 1 UNK -0.0077 3 C2 -4.0000 -0.2390 -0.5250 C.ar 1 UNK -0.0450 4 C3 -5.3580 -0.4040 -0.7980 C.ar 1 UNK -0.0083 5 C4 -6.2020 -0.9500 0.1680 C.ar 1 UNK -0.0006 6 C5 -5.6890 -1.3310 1.4070 C.ar 1 UNK -0.0000 7 C6 -4.3320 -1.1660 1.6810 C.ar 1 UNK -0.0006 8 C7 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 9 C8 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0024 10 C9 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0003 11 C10 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0006 12 C11 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0003 13 C12 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0024 14 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 15 C13 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1572 16 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2123 17 C14 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1797 18 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3029 19 C15 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1085 20 H -3.3590 0.1950 -1.3060 H 1 UNK 0.0630 @BOND 1 1 18 1 2 1 8 1 3 2 3 ar 4 2 11 1 5 2 7 ar 6 3 20 1 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 1 18 15 16 ar 19 15 19 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar @MOLECULE FDBF01573_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1337 2 C1 -3.4830 -0.6190 0.7160 C.ar 1 UNK -0.0000 3 C2 -4.0000 -0.2390 -0.5250 C.ar 1 UNK -0.0000 4 C3 -5.3580 -0.4040 -0.7980 C.ar 1 UNK 0.0000 5 C4 -6.2020 -0.9500 0.1680 C.ar 1 UNK 0.0000 6 C5 -5.6890 -1.3310 1.4070 C.ar 1 UNK 0.0000 7 C6 -4.3320 -1.1660 1.6810 C.ar 1 UNK -0.0000 8 C7 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 9 C8 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0024 10 C9 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0003 11 C10 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0000 12 C11 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0003 13 C12 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0024 14 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 15 C13 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1564 16 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2236 17 C14 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.0990 18 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3118 19 C15 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1080 20 H 3.4000 -1.1790 -0.1800 H 1 UNK 0.1030 @BOND 1 1 18 1 2 1 8 1 3 2 3 ar 4 2 11 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 17 15 16 ar 18 15 19 ar 19 16 17 ar 20 17 20 1 21 17 18 ar 22 18 19 ar @MOLECULE FDBF01573_H_3 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1337 2 C1 -3.4830 -0.6190 0.7160 C.ar 1 UNK -0.0000 3 C2 -4.0000 -0.2390 -0.5250 C.ar 1 UNK -0.0000 4 C3 -5.3580 -0.4040 -0.7980 C.ar 1 UNK 0.0000 5 C4 -6.2020 -0.9500 0.1680 C.ar 1 UNK 0.0000 6 C5 -5.6890 -1.3310 1.4070 C.ar 1 UNK 0.0000 7 C6 -4.3320 -1.1660 1.6810 C.ar 1 UNK -0.0000 8 C7 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 9 C8 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0024 10 C9 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0003 11 C10 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0000 12 C11 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0003 13 C12 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0024 14 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 15 C13 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1478 16 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2130 17 C14 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1792 18 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3109 19 C15 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0446 20 H 2.6230 2.6920 1.3330 H 1 UNK 0.0840 @BOND 1 1 18 1 2 1 8 1 3 2 3 ar 4 2 11 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 17 15 16 ar 18 15 19 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 1 @MOLECULE FDBF01574_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0380 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1567 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2198 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1173 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3090 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1082 8 C4 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 9 C5 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0024 10 C6 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0003 11 C7 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0000 12 C8 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0003 13 C9 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0024 14 C10 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1339 15 H 4.3870 -1.9920 -0.4430 H 1 UNK 0.0393 @BOND 1 1 15 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 14 1 10 8 9 ar 11 8 13 ar 12 8 14 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF01574_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0719 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1473 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2202 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1215 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3167 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0442 8 C4 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 9 C5 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0024 10 C6 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0003 11 C7 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0000 12 C8 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0003 13 C9 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0024 14 C10 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1333 15 H 2.6230 2.6920 1.3330 H 1 UNK 0.0840 @BOND 1 1 5 1 2 2 3 1 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 14 1 9 7 15 1 10 8 9 ar 11 8 13 ar 12 8 14 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF01574_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0719 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1568 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2195 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1220 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3087 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1082 8 C4 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 9 C5 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0030 10 C6 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0086 11 C7 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0451 12 C8 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0086 13 C9 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0030 14 C10 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1339 15 H -3.1470 -0.5820 0.7930 H 1 UNK 0.0630 @BOND 1 1 5 1 2 2 3 1 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 14 1 9 8 9 ar 10 8 13 ar 11 8 14 1 12 9 10 ar 13 10 11 ar 14 11 15 1 15 11 12 ar 16 12 13 ar @MOLECULE FDBF01576_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0638 2 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 3 C1 2.4910 2.9600 1.5600 C.3 1 UNK 0.2277 4 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 5 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1535 6 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2200 7 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1178 8 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3414 9 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0968 10 C5 4.7770 -2.1510 -0.5370 C.3 1 UNK 0.0084 11 H 2.2430 0.1330 1.7300 H 1 UNK 0.1669 @BOND 1 1 10 1 2 1 7 1 3 2 3 1 4 3 9 1 5 4 5 1 6 5 6 ar 7 5 9 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 @MOLECULE FDBF01576_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0612 2 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 3 C1 2.4910 2.9600 1.5600 C.3 1 UNK 0.2299 4 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0599 5 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1556 6 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2181 7 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1396 8 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2300 9 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1218 10 C5 4.7770 -2.1510 -0.5370 C.3 1 UNK -0.0184 11 H 4.7500 -3.2480 -0.6220 H 1 UNK 0.0317 @BOND 1 1 10 1 2 1 7 1 3 2 3 1 4 3 9 1 5 4 5 1 6 5 6 ar 7 5 9 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF01577_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3082 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.1202 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2391 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.0603 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1514 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4042 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.1318 10 C5 2.3960 -2.2670 1.8010 C.3 1 UNK 0.0718 11 H 4.2390 1.5490 0.1040 H 1 UNK 0.0853 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 4 11 1 9 5 7 1 10 6 7 ar 11 7 8 ar @MOLECULE FDBF01577_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3140 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.1206 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2292 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.1241 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1606 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4048 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.0818 10 C5 2.3960 -2.2670 1.8010 C.3 1 UNK 0.0718 11 H 0.4130 -1.7120 -0.9300 H 1 UNK 0.0571 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 6 7 ar 10 7 8 ar 11 9 11 1 @MOLECULE FDBF01577_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3079 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.1162 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2295 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.1241 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1609 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4048 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.1318 10 C5 2.3960 -2.2670 1.8010 C.3 1 UNK 0.0379 11 H 3.2470 -2.6790 2.3620 H 1 UNK 0.0393 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 6 7 ar 10 7 8 ar 11 10 11 1 @MOLECULE FDBF01577_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0379 2 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 3 C1 2.4910 2.9600 1.5600 C.3 1 UNK 0.2279 4 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 5 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1537 6 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2201 7 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1169 8 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3137 9 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1002 10 C5 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1314 11 H 4.3870 -1.9920 -0.4430 H 1 UNK 0.0393 @BOND 1 1 11 1 2 1 7 1 3 2 3 1 4 3 9 1 5 4 5 1 6 5 6 ar 7 5 9 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 10 1 @MOLECULE FDBF01577_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0719 2 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 3 C1 2.4910 2.9600 1.5600 C.3 1 UNK 0.2279 4 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 5 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1537 6 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2198 7 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1213 8 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3198 9 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0998 10 C5 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0814 11 H 1.0020 -0.1230 1.7480 H 1 UNK 0.0571 @BOND 1 1 7 1 2 2 3 1 3 3 9 1 4 4 5 1 5 5 6 ar 6 5 9 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 10 1 11 10 11 1 @MOLECULE FDBF01578_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0640 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1473 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2202 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1211 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3167 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0442 8 C4 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 9 C5 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0024 10 C6 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0003 11 C7 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0000 12 C8 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0003 13 C9 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0024 14 C10 4.7770 -2.1510 -0.5370 C.3 1 UNK 0.0084 15 C11 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1333 16 H 2.6230 2.6920 1.3330 H 1 UNK 0.0840 @BOND 1 1 14 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 15 1 10 7 16 1 11 8 9 ar 12 8 13 ar 13 8 15 1 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar @MOLECULE FDBF01578_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0640 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1568 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2195 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1216 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3087 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1082 8 C4 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 9 C5 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0030 10 C6 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0086 11 C7 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0451 12 C8 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0086 13 C9 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0030 14 C10 4.7770 -2.1510 -0.5370 C.3 1 UNK 0.0084 15 C11 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1339 16 H -3.1470 -0.5820 0.7930 H 1 UNK 0.0630 @BOND 1 1 14 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 15 1 10 8 9 ar 11 8 13 ar 12 8 15 1 13 9 10 ar 14 10 11 ar 15 11 16 1 16 11 12 ar 17 12 13 ar @MOLECULE FDBF01578_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0595 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1568 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2195 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1212 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3088 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1082 8 C4 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 9 C5 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0024 10 C6 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0003 11 C7 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0000 12 C8 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0003 13 C9 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0024 14 C10 4.7770 -2.1510 -0.5370 C.3 1 UNK -0.0185 15 C11 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1339 16 H 4.7500 -3.2480 -0.6220 H 1 UNK 0.0317 @BOND 1 1 14 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 15 1 10 8 9 ar 11 8 13 ar 12 8 15 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 16 1 @MOLECULE FDBF01579_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0640 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0604 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1473 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2202 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1209 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3189 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0439 8 C4 4.7390 -3.6750 -0.6550 C.3 1 UNK 0.0005 9 C5 6.1020 -4.2390 -1.0270 C.3 1 UNK 0.0000 10 C6 4.7770 -2.1510 -0.5370 C.3 1 UNK 0.0079 11 C7 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1310 12 H 2.6230 2.6920 1.3330 H 1 UNK 0.0840 @BOND 1 1 10 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 12 1 11 8 9 1 12 8 10 1 @MOLECULE FDBF01579_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0640 2 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 3 C1 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1567 4 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2195 5 C2 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1210 6 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3173 7 C3 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1076 8 C4 4.7390 -3.6750 -0.6550 C.3 1 UNK 0.0005 9 C5 6.1020 -4.2390 -1.0270 C.3 1 UNK 0.0000 10 C6 4.7770 -2.1510 -0.5370 C.3 1 UNK 0.0079 11 C7 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0817 12 H 1.0020 -0.1230 1.7480 H 1 UNK 0.0571 @BOND 1 1 10 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 8 9 1 11 8 10 1 12 11 12 1 @MOLECULE FDBF01580_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3082 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.1198 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2391 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.0603 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1514 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4042 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.1318 10 C5 2.3960 -2.2670 1.8010 C.3 1 UNK 0.0639 11 C6 3.5890 -2.8440 2.5880 C.3 1 UNK 0.0079 12 C7 4.6640 -3.4170 1.6780 C.3 1 UNK 0.0005 13 H 4.2390 1.5490 0.1040 H 1 UNK 0.0853 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 4 13 1 9 5 7 1 10 6 7 ar 11 7 8 ar 12 10 11 1 13 11 12 1 @MOLECULE FDBF01580_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3140 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.1202 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2292 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.1241 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1606 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4048 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.0818 10 C5 2.3960 -2.2670 1.8010 C.3 1 UNK 0.0639 11 C6 3.5890 -2.8440 2.5880 C.3 1 UNK 0.0079 12 C7 4.6640 -3.4170 1.6780 C.3 1 UNK 0.0005 13 H 0.4130 -1.7120 -0.9300 H 1 UNK 0.0571 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 6 7 ar 10 7 8 ar 11 9 13 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF01580_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0595 2 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 3 C1 2.4910 2.9600 1.5600 C.3 1 UNK 0.2279 4 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 5 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1537 6 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2198 7 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1208 8 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3134 9 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1002 10 C5 4.7770 -2.1510 -0.5370 C.3 1 UNK -0.0185 11 C6 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1314 12 H 4.7500 -3.2480 -0.6220 H 1 UNK 0.0317 @BOND 1 1 10 1 2 1 7 1 3 2 3 1 4 3 9 1 5 4 5 1 6 5 6 ar 7 5 9 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 10 12 1 @MOLECULE FDBF01580_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0640 2 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 3 C1 2.4910 2.9600 1.5600 C.3 1 UNK 0.2279 4 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 5 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1537 6 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2198 7 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1208 8 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3198 9 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0998 10 C5 4.7770 -2.1510 -0.5370 C.3 1 UNK 0.0084 11 C6 2.0670 -0.0050 1.9930 C.3 1 UNK 0.0814 12 H 1.0020 -0.1230 1.7480 H 1 UNK 0.0571 @BOND 1 1 10 1 2 1 7 1 3 2 3 1 4 3 9 1 5 4 5 1 6 5 6 ar 7 5 9 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 11 12 1 @MOLECULE FDBF01581_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3060 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.1204 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2391 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.0603 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1516 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4042 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.1341 10 C5 2.3960 -2.2670 1.8010 C.3 1 UNK 0.0718 11 C6 0.0360 -1.6160 -0.8860 C.ar 1 UNK 0.0004 12 C7 -0.5800 -0.7680 -1.8060 C.ar 1 UNK -0.0024 13 C8 -1.9230 -0.4270 -1.6500 C.ar 1 UNK -0.0003 14 C9 -2.6510 -0.9340 -0.5730 C.ar 1 UNK -0.0000 15 C10 -2.0350 -1.7820 0.3470 C.ar 1 UNK -0.0003 16 C11 -0.6910 -2.1230 0.1900 C.ar 1 UNK -0.0024 17 H 4.2390 1.5490 0.1040 H 1 UNK 0.0853 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 4 17 1 9 5 7 1 10 6 7 ar 11 7 8 ar 12 9 11 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01581_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3057 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.1164 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2295 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.1241 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1611 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4048 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.1341 10 C5 2.3960 -2.2670 1.8010 C.3 1 UNK 0.0379 11 C6 0.0360 -1.6160 -0.8860 C.ar 1 UNK 0.0004 12 C7 -0.5800 -0.7680 -1.8060 C.ar 1 UNK -0.0024 13 C8 -1.9230 -0.4270 -1.6500 C.ar 1 UNK -0.0003 14 C9 -2.6510 -0.9340 -0.5730 C.ar 1 UNK -0.0000 15 C10 -2.0350 -1.7820 0.3470 C.ar 1 UNK -0.0003 16 C11 -0.6910 -2.1230 0.1900 C.ar 1 UNK -0.0024 17 H 3.2470 -2.6790 2.3620 H 1 UNK 0.0393 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 6 7 ar 10 7 8 ar 11 9 11 1 12 10 17 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01581_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3054 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.1212 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2291 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.1241 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1611 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4048 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.1341 10 C5 2.3960 -2.2670 1.8010 C.3 1 UNK 0.0719 11 C6 0.0360 -1.6160 -0.8860 C.ar 1 UNK 0.0004 12 C7 -0.5800 -0.7680 -1.8060 C.ar 1 UNK -0.0030 13 C8 -1.9230 -0.4270 -1.6500 C.ar 1 UNK -0.0086 14 C9 -2.6510 -0.9340 -0.5730 C.ar 1 UNK -0.0451 15 C10 -2.0350 -1.7820 0.3470 C.ar 1 UNK -0.0086 16 C11 -0.6910 -2.1230 0.1900 C.ar 1 UNK -0.0030 17 H -3.7100 -0.6650 -0.4500 H 1 UNK 0.0630 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 6 7 ar 10 7 8 ar 11 9 11 1 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 13 14 ar 16 14 17 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01581_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0380 2 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 3 C1 2.4910 2.9600 1.5600 C.3 1 UNK 0.2279 4 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 5 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1537 6 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2201 7 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1171 8 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3115 9 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1004 10 C5 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 11 C6 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0024 12 C7 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0003 13 C8 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0000 14 C9 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0003 15 C10 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0024 16 C11 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1337 17 H 4.3870 -1.9920 -0.4430 H 1 UNK 0.0393 @BOND 1 1 17 1 2 1 7 1 3 2 3 1 4 3 9 1 5 4 5 1 6 5 6 ar 7 5 9 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 16 1 12 10 11 ar 13 10 15 ar 14 10 16 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF01581_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3930 -1.5860 -0.2020 C.3 1 UNK 0.0719 2 O 1.1950 3.3310 1.0920 O.3 1 UNK -0.2134 3 C1 2.4910 2.9600 1.5600 C.3 1 UNK 0.2279 4 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0600 5 C2 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1537 6 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2198 7 C3 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1218 8 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3112 9 C4 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1004 10 C5 0.6090 -0.1670 1.6570 C.ar 1 UNK 0.0004 11 C6 0.1680 -1.3460 1.0730 C.ar 1 UNK -0.0030 12 C7 -1.1830 -1.4950 0.7610 C.ar 1 UNK -0.0086 13 C8 -2.0810 -0.4640 1.0380 C.ar 1 UNK -0.0451 14 C9 -1.6270 0.7170 1.6260 C.ar 1 UNK -0.0086 15 C10 -0.2750 0.8660 1.9370 C.ar 1 UNK -0.0030 16 C11 2.0670 -0.0050 1.9930 C.3 1 UNK 0.1337 17 H -3.1470 -0.5820 0.7930 H 1 UNK 0.0630 @BOND 1 1 7 1 2 2 3 1 3 3 9 1 4 4 5 1 5 5 6 ar 6 5 9 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 16 1 11 10 11 ar 12 10 15 ar 13 10 16 1 14 11 12 ar 15 12 13 ar 16 13 17 1 17 13 14 ar 18 14 15 ar @MOLECULE FDBF01582_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0597 2 C 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1570 3 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2125 4 C1 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1759 5 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.3330 6 C2 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1048 7 H 2.2430 0.1330 1.7300 H 1 UNK 0.1676 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 @MOLECULE FDBF01582_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0596 2 C 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1584 3 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2218 4 C1 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1185 5 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2307 6 C2 3.0090 1.9050 0.6690 C.ar 1 UNK 0.1306 7 H 3.4000 -1.1790 -0.1800 H 1 UNK 0.1047 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 7 1 6 4 5 ar 7 5 6 ar @MOLECULE FDBF01582_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3220 3.3610 -1.2680 Cl 1 UNK -0.0603 2 C 3.7520 1.9580 -0.4870 C.ar 1 UNK 0.1497 3 N 4.0020 0.6990 -0.9740 N.ar 1 UNK -0.2115 4 C1 3.4160 -0.0810 -0.1200 C.ar 1 UNK 0.1992 5 N1 2.8020 0.5730 0.8900 N.ar 1 UNK -0.2301 6 C2 3.0090 1.9050 0.6690 C.ar 1 UNK 0.0669 7 H 2.6230 2.6920 1.3330 H 1 UNK 0.0861 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 @MOLECULE FDBF01585_H_10 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1090 -1.2080 0.7140 C.3 1 UNK 0.0600 2 S 0.6290 3.6130 -1.5490 S.3 1 UNK -0.0844 3 C1 -0.5540 2.4490 -0.9490 C.ar 1 UNK 0.0435 4 C2 -0.2620 1.4420 -0.0190 C.ar 1 UNK 0.0640 5 N 1.0460 1.2350 0.5570 N.am 1 UNK -0.2366 6 C3 1.2610 0.1320 1.4010 C.2 1 UNK 0.2288 7 O 1.6070 0.2010 2.5810 O.2 1 UNK -0.2745 8 C4 2.1110 2.1900 0.3600 C.ar 1 UNK 0.0640 9 C5 2.0190 3.2880 -0.5080 C.ar 1 UNK 0.0435 10 C6 3.0970 4.1870 -0.6430 C.ar 1 UNK 0.0077 11 C7 4.2820 4.0030 0.0600 C.ar 1 UNK 0.0006 12 C8 4.4080 2.9070 0.8950 C.ar 1 UNK 0.0013 13 C9 3.3430 2.0130 1.0340 C.ar 1 UNK 0.0157 14 C10 -1.3380 0.6210 0.3940 C.ar 1 UNK 0.0157 15 C11 -2.6290 0.7640 -0.1210 C.ar 1 UNK 0.0013 16 C12 -2.8890 1.7460 -1.0610 C.ar 1 UNK 0.0006 17 C13 -1.8580 2.5850 -1.4680 C.ar 1 UNK 0.0077 18 H 2.0610 -1.7550 0.7890 H 1 UNK 0.0410 @BOND 1 1 18 1 2 1 6 1 3 2 3 1 4 2 9 1 5 3 17 ar 6 3 4 ar 7 4 14 ar 8 4 5 1 9 5 8 1 10 5 6 am 11 6 7 2 12 8 9 ar 13 8 13 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF01585_H_11 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1090 -1.2080 0.7140 C.3 1 UNK 0.0955 2 S 0.6290 3.6130 -1.5490 S.3 1 UNK -0.0844 3 C1 -0.5540 2.4490 -0.9490 C.ar 1 UNK 0.0434 4 C2 -0.2620 1.4420 -0.0190 C.ar 1 UNK 0.0634 5 N 1.0460 1.2350 0.5570 N.am 1 UNK -0.2364 6 C3 1.2610 0.1320 1.4010 C.2 1 UNK 0.2336 7 O 1.6070 0.2010 2.5810 O.2 1 UNK -0.2742 8 C4 2.1110 2.1900 0.3600 C.ar 1 UNK 0.0640 9 C5 2.0190 3.2880 -0.5080 C.ar 1 UNK 0.0435 10 C6 3.0970 4.1870 -0.6430 C.ar 1 UNK 0.0077 11 C7 4.2820 4.0030 0.0600 C.ar 1 UNK 0.0006 12 C8 4.4080 2.9070 0.8950 C.ar 1 UNK 0.0013 13 C9 3.3430 2.0130 1.0340 C.ar 1 UNK 0.0157 14 C10 -1.3380 0.6210 0.3940 C.ar 1 UNK 0.0074 15 C11 -2.6290 0.7640 -0.1210 C.ar 1 UNK -0.0438 16 C12 -2.8890 1.7460 -1.0610 C.ar 1 UNK -0.0077 17 C13 -1.8580 2.5850 -1.4680 C.ar 1 UNK 0.0071 18 H -3.4370 0.1010 0.2210 H 1 UNK 0.0630 @BOND 1 1 6 1 2 2 3 1 3 2 9 1 4 3 17 ar 5 3 4 ar 6 4 14 ar 7 4 5 1 8 5 8 1 9 5 6 am 10 6 7 2 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar @MOLECULE FDBF01585_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0840 0.8730 -2.0770 S.3 1 UNK -0.1122 2 C -0.9830 1.3470 -0.6620 C.3 1 UNK 0.0670 3 C1 -0.2910 1.2410 0.7070 C.3 1 UNK 0.0662 4 C2 0.4550 -0.0700 0.9450 C.2 1 UNK 0.2258 5 O -0.0620 -0.9580 1.6290 O.2 1 UNK -0.2749 6 N 1.7620 -0.1510 0.4360 N.am 1 UNK -0.2566 7 C3 2.3640 0.8370 -0.4150 C.ar 1 UNK 0.0595 8 C4 1.6820 1.4290 -1.4980 C.ar 1 UNK 0.0389 9 C5 2.3290 2.3980 -2.2850 C.ar 1 UNK 0.0074 10 C6 3.6390 2.7820 -2.0110 C.ar 1 UNK 0.0006 11 C7 4.3280 2.1850 -0.9630 C.ar 1 UNK 0.0013 12 C8 3.7000 1.2150 -0.1790 C.ar 1 UNK 0.0154 13 C9 2.6070 -1.2570 0.8850 C.3 1 UNK 0.1200 14 H -1.0250 1.3620 1.5170 H 1 UNK 0.0417 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 14 1 6 4 6 am 7 4 5 2 8 6 7 1 9 6 13 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF01585_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0840 0.8730 -2.0770 S.3 1 UNK -0.1171 2 C -0.9830 1.3470 -0.6620 C.3 1 UNK 0.0391 3 C1 -0.2910 1.2410 0.7070 C.3 1 UNK 0.0924 4 C2 0.4550 -0.0700 0.9450 C.2 1 UNK 0.2299 5 O -0.0620 -0.9580 1.6290 O.2 1 UNK -0.2745 6 N 1.7620 -0.1510 0.4360 N.am 1 UNK -0.2564 7 C3 2.3640 0.8370 -0.4150 C.ar 1 UNK 0.0595 8 C4 1.6820 1.4290 -1.4980 C.ar 1 UNK 0.0386 9 C5 2.3290 2.3980 -2.2850 C.ar 1 UNK 0.0074 10 C6 3.6390 2.7820 -2.0110 C.ar 1 UNK 0.0006 11 C7 4.3280 2.1850 -0.9630 C.ar 1 UNK 0.0013 12 C8 3.7000 1.2150 -0.1790 C.ar 1 UNK 0.0154 13 C9 2.6070 -1.2570 0.8850 C.3 1 UNK 0.1200 14 H -1.9450 0.8180 -0.7210 H 1 UNK 0.0437 @BOND 1 1 8 1 2 1 2 1 3 2 14 1 4 2 3 1 5 3 4 1 6 4 6 am 7 4 5 2 8 6 7 1 9 6 13 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF01585_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0840 0.8730 -2.0770 S.3 1 UNK -0.1119 2 C -0.9830 1.3470 -0.6620 C.3 1 UNK 0.0718 3 C1 -0.2910 1.2410 0.7070 C.3 1 UNK 0.0976 4 C2 0.4550 -0.0700 0.9450 C.2 1 UNK 0.2300 5 O -0.0620 -0.9580 1.6290 O.2 1 UNK -0.2745 6 N 1.7620 -0.1510 0.4360 N.am 1 UNK -0.2624 7 C3 2.3640 0.8370 -0.4150 C.ar 1 UNK 0.0591 8 C4 1.6820 1.4290 -1.4980 C.ar 1 UNK 0.0389 9 C5 2.3290 2.3980 -2.2850 C.ar 1 UNK 0.0074 10 C6 3.6390 2.7820 -2.0110 C.ar 1 UNK 0.0006 11 C7 4.3280 2.1850 -0.9630 C.ar 1 UNK 0.0013 12 C8 3.7000 1.2150 -0.1790 C.ar 1 UNK 0.0154 13 C9 2.6070 -1.2570 0.8850 C.3 1 UNK 0.0726 14 H 2.9690 -1.8530 0.0340 H 1 UNK 0.0543 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 am 6 4 5 2 7 6 7 1 8 6 13 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF01585_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0840 0.8730 -2.0770 S.3 1 UNK -0.1122 2 C -0.9830 1.3470 -0.6620 C.3 1 UNK 0.0670 3 C1 -0.2910 1.2410 0.7070 C.3 1 UNK 0.0662 4 C2 0.4550 -0.0700 0.9450 C.2 1 UNK 0.2258 5 O -0.0620 -0.9580 1.6290 O.2 1 UNK -0.2749 6 N 1.7620 -0.1510 0.4360 N.am 1 UNK -0.2584 7 C3 2.3640 0.8370 -0.4150 C.ar 1 UNK 0.0594 8 C4 1.6820 1.4290 -1.4980 C.ar 1 UNK 0.0389 9 C5 2.3290 2.3980 -2.2850 C.ar 1 UNK 0.0074 10 C6 3.6390 2.7820 -2.0110 C.ar 1 UNK 0.0006 11 C7 4.3280 2.1850 -0.9630 C.ar 1 UNK 0.0013 12 C8 3.7000 1.2150 -0.1790 C.ar 1 UNK 0.0154 13 C9 3.1080 -2.0810 -0.2920 C.3 1 UNK 0.0237 14 C10 2.6070 -1.2570 0.8850 C.3 1 UNK 0.0983 15 H -1.0250 1.3620 1.5170 H 1 UNK 0.0417 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 15 1 6 4 6 am 7 4 5 2 8 6 7 1 9 6 14 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 @MOLECULE FDBF01585_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0840 0.8730 -2.0770 S.3 1 UNK -0.1171 2 C -0.9830 1.3470 -0.6620 C.3 1 UNK 0.0391 3 C1 -0.2910 1.2410 0.7070 C.3 1 UNK 0.0924 4 C2 0.4550 -0.0700 0.9450 C.2 1 UNK 0.2299 5 O -0.0620 -0.9580 1.6290 O.2 1 UNK -0.2745 6 N 1.7620 -0.1510 0.4360 N.am 1 UNK -0.2581 7 C3 2.3640 0.8370 -0.4150 C.ar 1 UNK 0.0594 8 C4 1.6820 1.4290 -1.4980 C.ar 1 UNK 0.0386 9 C5 2.3290 2.3980 -2.2850 C.ar 1 UNK 0.0074 10 C6 3.6390 2.7820 -2.0110 C.ar 1 UNK 0.0006 11 C7 4.3280 2.1850 -0.9630 C.ar 1 UNK 0.0013 12 C8 3.7000 1.2150 -0.1790 C.ar 1 UNK 0.0154 13 C9 3.1080 -2.0810 -0.2920 C.3 1 UNK 0.0237 14 C10 2.6070 -1.2570 0.8850 C.3 1 UNK 0.0983 15 H -1.9450 0.8180 -0.7210 H 1 UNK 0.0437 @BOND 1 1 8 1 2 1 2 1 3 2 15 1 4 2 3 1 5 3 4 1 6 4 6 am 7 4 5 2 8 6 7 1 9 6 14 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 @MOLECULE FDBF01585_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0840 0.8730 -2.0770 S.3 1 UNK -0.1119 2 C -0.9830 1.3470 -0.6620 C.3 1 UNK 0.0718 3 C1 -0.2910 1.2410 0.7070 C.3 1 UNK 0.0976 4 C2 0.4550 -0.0700 0.9450 C.2 1 UNK 0.2302 5 O -0.0620 -0.9580 1.6290 O.2 1 UNK -0.2745 6 N 1.7620 -0.1510 0.4360 N.am 1 UNK -0.2585 7 C3 2.3640 0.8370 -0.4150 C.ar 1 UNK 0.0594 8 C4 1.6820 1.4290 -1.4980 C.ar 1 UNK 0.0389 9 C5 2.3290 2.3980 -2.2850 C.ar 1 UNK 0.0074 10 C6 3.6390 2.7820 -2.0110 C.ar 1 UNK 0.0006 11 C7 4.3280 2.1850 -0.9630 C.ar 1 UNK 0.0013 12 C8 3.7000 1.2150 -0.1790 C.ar 1 UNK 0.0154 13 C9 3.1080 -2.0810 -0.2920 C.3 1 UNK -0.0044 14 C10 2.6070 -1.2570 0.8850 C.3 1 UNK 0.0937 15 H 3.7590 -2.8950 0.0600 H 1 UNK 0.0330 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 am 6 4 5 2 7 6 7 1 8 6 14 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 15 1 16 13 14 1 @MOLECULE FDBF01585_H_7 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0840 0.8730 -2.0770 S.3 1 UNK -0.1122 2 C -0.9830 1.3470 -0.6620 C.3 1 UNK 0.0671 3 C1 -0.2910 1.2410 0.7070 C.3 1 UNK 0.0677 4 C2 0.4550 -0.0700 0.9450 C.2 1 UNK 0.2420 5 O -0.0620 -0.9580 1.6290 O.2 1 UNK -0.2733 6 N 1.7620 -0.1510 0.4360 N.am 1 UNK -0.1790 7 C3 2.3640 0.8370 -0.4150 C.ar 1 UNK 0.0790 8 C4 1.6820 1.4290 -1.4980 C.ar 1 UNK 0.0405 9 C5 2.3290 2.3980 -2.2850 C.ar 1 UNK 0.0075 10 C6 3.6390 2.7820 -2.0110 C.ar 1 UNK 0.0006 11 C7 4.3280 2.1850 -0.9630 C.ar 1 UNK 0.0014 12 C8 3.7000 1.2150 -0.1790 C.ar 1 UNK 0.0171 13 H -1.0250 1.3620 1.5170 H 1 UNK 0.0417 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 13 1 6 4 6 am 7 4 5 2 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01585_H_8 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0840 0.8730 -2.0770 S.3 1 UNK -0.1119 2 C -0.9830 1.3470 -0.6620 C.3 1 UNK 0.0718 3 C1 -0.2910 1.2410 0.7070 C.3 1 UNK 0.0973 4 C2 0.4550 -0.0700 0.9450 C.2 1 UNK 0.2270 5 O -0.0620 -0.9580 1.6290 O.2 1 UNK -0.2747 6 N 1.7620 -0.1510 0.4360 N.am 1 UNK -0.2835 7 C3 2.3640 0.8370 -0.4150 C.ar 1 UNK 0.0560 8 C4 1.6820 1.4290 -1.4980 C.ar 1 UNK 0.0387 9 C5 2.3290 2.3980 -2.2850 C.ar 1 UNK 0.0074 10 C6 3.6390 2.7820 -2.0110 C.ar 1 UNK 0.0006 11 C7 4.3280 2.1850 -0.9630 C.ar 1 UNK 0.0013 12 C8 3.7000 1.2150 -0.1790 C.ar 1 UNK 0.0152 13 H 2.3970 -0.9830 0.7740 H 1 UNK 0.1549 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 am 6 4 5 2 7 6 7 1 8 6 13 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01585_H_9 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0840 0.8730 -2.0770 S.3 1 UNK -0.1170 2 C -0.9830 1.3470 -0.6620 C.3 1 UNK 0.0391 3 C1 -0.2910 1.2410 0.7070 C.3 1 UNK 0.0940 4 C2 0.4550 -0.0700 0.9450 C.2 1 UNK 0.2461 5 O -0.0620 -0.9580 1.6290 O.2 1 UNK -0.2730 6 N 1.7620 -0.1510 0.4360 N.am 1 UNK -0.1787 7 C3 2.3640 0.8370 -0.4150 C.ar 1 UNK 0.0790 8 C4 1.6820 1.4290 -1.4980 C.ar 1 UNK 0.0402 9 C5 2.3290 2.3980 -2.2850 C.ar 1 UNK 0.0074 10 C6 3.6390 2.7820 -2.0110 C.ar 1 UNK 0.0006 11 C7 4.3280 2.1850 -0.9630 C.ar 1 UNK 0.0014 12 C8 3.7000 1.2150 -0.1790 C.ar 1 UNK 0.0171 13 H -1.9450 0.8180 -0.7210 H 1 UNK 0.0437 @BOND 1 1 8 1 2 1 2 1 3 2 13 1 4 2 3 1 5 3 4 1 6 4 6 am 7 4 5 2 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01586_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6290 3.6130 -1.5490 S.3 1 UNK -0.0844 2 C -0.5540 2.4490 -0.9490 C.ar 1 UNK 0.0435 3 C1 -0.2620 1.4420 -0.0190 C.ar 1 UNK 0.0639 4 N 1.0460 1.2350 0.5570 N.am 1 UNK -0.2292 5 C2 1.2610 0.1320 1.4010 C.2 1 UNK 0.3110 6 O 1.6070 0.2010 2.5810 O.2 1 UNK -0.2642 7 C3 2.1110 2.1900 0.3600 C.ar 1 UNK 0.0645 8 C4 2.0190 3.2880 -0.5080 C.ar 1 UNK 0.0435 9 C5 3.0970 4.1870 -0.6430 C.ar 1 UNK 0.0077 10 C6 4.2820 4.0030 0.0600 C.ar 1 UNK 0.0006 11 C7 4.4080 2.9070 0.8950 C.ar 1 UNK 0.0013 12 C8 3.3430 2.0130 1.0340 C.ar 1 UNK 0.0157 13 C9 -1.3380 0.6210 0.3940 C.ar 1 UNK 0.0074 14 C10 -2.6290 0.7640 -0.1210 C.ar 1 UNK -0.0438 15 C11 -2.8890 1.7460 -1.0610 C.ar 1 UNK -0.0077 16 C12 -1.8580 2.5850 -1.4680 C.ar 1 UNK 0.0071 17 H -3.4370 0.1010 0.2210 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 8 1 3 2 16 ar 4 2 3 ar 5 3 13 ar 6 3 4 1 7 4 7 1 8 4 5 am 9 5 6 2 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar @MOLECULE FDBF01586_H_2 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6290 3.6130 -1.5490 S.3 1 UNK -0.0844 2 C -0.5540 2.4490 -0.9490 C.ar 1 UNK 0.0435 3 C1 -0.2620 1.4420 -0.0190 C.ar 1 UNK 0.0638 4 N 1.0460 1.2350 0.5570 N.am 1 UNK -0.2395 5 C2 1.2610 0.1320 1.4010 C.2 1 UNK 0.2112 6 O 1.6070 0.2010 2.5810 O.2 1 UNK -0.2786 7 C3 2.1110 2.1900 0.3600 C.ar 1 UNK 0.0638 8 C4 2.0190 3.2880 -0.5080 C.ar 1 UNK 0.0435 9 C5 3.0970 4.1870 -0.6430 C.ar 1 UNK 0.0077 10 C6 4.2820 4.0030 0.0600 C.ar 1 UNK 0.0006 11 C7 4.4080 2.9070 0.8950 C.ar 1 UNK 0.0013 12 C8 3.3430 2.0130 1.0340 C.ar 1 UNK 0.0157 13 C9 -1.3380 0.6210 0.3940 C.ar 1 UNK 0.0157 14 C10 -2.6290 0.7640 -0.1210 C.ar 1 UNK 0.0013 15 C11 -2.8890 1.7460 -1.0610 C.ar 1 UNK 0.0006 16 C12 -1.8580 2.5850 -1.4680 C.ar 1 UNK 0.0077 17 H 1.1510 -0.8420 0.9020 H 1 UNK 0.1260 @BOND 1 1 2 1 2 1 8 1 3 2 16 ar 4 2 3 ar 5 3 13 ar 6 3 4 1 7 4 7 1 8 4 5 am 9 5 17 1 10 5 6 2 11 7 8 ar 12 7 12 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF01587_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4230 0.7210 0.2670 C.3 1 UNK 0.0097 2 C1 1.7170 1.6960 -0.8900 C.3 1 UNK 0.0004 3 O -2.0920 0.5090 1.6550 O.2 1 UNK -0.4211 4 C2 -0.7420 0.8100 1.5440 C.ar 1 UNK 0.3445 5 O1 -0.1590 1.4170 2.4380 O.2 1 UNK -0.2447 6 C3 -0.0390 0.3680 0.3040 C.ar 1 UNK 0.0884 7 C4 -0.7120 -0.2900 -0.6590 C.ar 1 UNK 0.2005 8 O2 -0.1540 -0.7320 -1.8410 O.3 1 UNK -0.2866 9 C5 -2.1380 -0.5910 -0.5110 C.ar 1 UNK 0.0734 10 C6 -2.7880 -0.1810 0.6480 C.ar 1 UNK 0.1517 11 C7 -4.1430 -0.4280 0.8690 C.ar 1 UNK 0.0377 12 C8 -4.8750 -1.1080 -0.1000 C.ar 1 UNK 0.0031 13 C9 -4.2490 -1.5310 -1.2710 C.ar 1 UNK 0.0003 14 C10 -2.8890 -1.2750 -1.4770 C.ar 1 UNK 0.0062 15 H 2.0480 -0.1840 0.2290 H 1 UNK 0.0364 @BOND 1 1 2 1 2 1 15 1 3 1 6 1 4 3 10 ar 5 3 4 ar 6 4 6 ar 7 4 5 2 8 6 7 ar 9 7 8 1 10 7 9 ar 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01587_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4230 0.7210 0.2670 C.3 1 UNK 0.0317 2 C1 1.7170 1.6960 -0.8900 C.3 1 UNK -0.0214 3 O -2.0920 0.5090 1.6550 O.2 1 UNK -0.4211 4 C2 -0.7420 0.8100 1.5440 C.ar 1 UNK 0.3448 5 O1 -0.1590 1.4170 2.4380 O.2 1 UNK -0.2447 6 C3 -0.0390 0.3680 0.3040 C.ar 1 UNK 0.0923 7 C4 -0.7120 -0.2900 -0.6590 C.ar 1 UNK 0.2008 8 O2 -0.1540 -0.7320 -1.8410 O.3 1 UNK -0.2866 9 C5 -2.1380 -0.5910 -0.5110 C.ar 1 UNK 0.0734 10 C6 -2.7880 -0.1810 0.6480 C.ar 1 UNK 0.1517 11 C7 -4.1430 -0.4280 0.8690 C.ar 1 UNK 0.0377 12 C8 -4.8750 -1.1080 -0.1000 C.ar 1 UNK 0.0031 13 C9 -4.2490 -1.5310 -1.2710 C.ar 1 UNK 0.0003 14 C10 -2.8890 -1.2750 -1.4770 C.ar 1 UNK 0.0062 15 H 1.3680 2.7230 -0.7030 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 6 1 3 2 15 1 4 3 10 ar 5 3 4 ar 6 4 6 ar 7 4 5 2 8 6 7 ar 9 7 8 1 10 7 9 ar 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01591_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4230 0.7210 0.2670 C.3 1 UNK 0.0074 2 C1 1.7170 1.6960 -0.8900 C.3 1 UNK 0.0646 3 O 0.6110 3.4380 0.3800 O.2 1 UNK -0.2960 4 C2 1.2340 3.1170 -0.6310 C.2 1 UNK 0.1511 5 C3 1.5200 4.1230 -1.7160 C.3 1 UNK 0.0722 6 C4 2.2870 -0.5300 0.2140 C.ar 1 UNK -0.0260 7 C5 2.6370 -1.1870 1.3940 C.ar 1 UNK -0.0046 8 C6 3.4290 -2.3340 1.3450 C.ar 1 UNK -0.0003 9 C7 3.8720 -2.8240 0.1170 C.ar 1 UNK -0.0000 10 C8 3.5220 -2.1670 -1.0630 C.ar 1 UNK -0.0003 11 C9 2.7290 -1.0200 -1.0150 C.ar 1 UNK -0.0046 12 H 0.3540 0.4630 0.2940 H 1 UNK 0.0365 @BOND 1 1 2 1 2 1 6 1 3 1 12 1 4 2 4 1 5 3 4 2 6 4 5 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01592_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.5810 -4.5920 0.9240 Cl 1 UNK -0.0822 2 C 0.2130 -3.1020 0.5890 C.ar 1 UNK 0.0578 3 C1 -0.4720 -1.8970 0.7420 C.ar 1 UNK 0.0137 4 C2 0.1590 -0.6710 0.4680 C.ar 1 UNK 0.0263 5 C3 1.5160 -0.6710 0.0870 C.ar 1 UNK 0.0657 6 N 2.2440 0.5300 -0.0840 N.ar 1 UNK -0.2953 7 C4 1.9960 1.7290 0.5520 C.ar 1 UNK 0.0860 8 C5 0.9310 1.8920 1.5680 C.3 1 UNK 0.1700 9 N1 -0.3740 1.7060 0.9630 N.2 1 UNK -0.2722 10 C6 -0.7040 0.5570 0.4780 C.2 1 UNK 0.0332 11 C7 2.9560 2.5970 0.0840 C.ar 1 UNK 0.1152 12 N2 3.8090 1.9710 -0.7810 N.ar 1 UNK -0.2293 13 C8 3.3760 0.7320 -0.8430 C.ar 1 UNK 0.1244 14 C9 3.9610 -0.2470 -1.7890 C.3 1 UNK 0.0722 15 C10 2.1860 -1.8920 -0.0960 C.ar 1 UNK 0.0184 16 C11 1.5340 -3.1000 0.1560 C.ar 1 UNK 0.0129 17 H -1.7010 0.4940 0.0180 H 1 UNK 0.0832 @BOND 1 1 2 1 2 2 16 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 15 ar 8 5 6 1 9 6 13 ar 10 6 7 ar 11 7 11 ar 12 7 8 1 13 8 9 1 14 9 10 2 15 10 17 1 16 11 12 ar 17 12 13 ar 18 13 14 1 19 15 16 ar @MOLECULE FDBF01595_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3520 -0.6680 -2.2710 O.3 1 UNK -0.3258 2 C 0.8780 0.6340 -1.9250 C.3 1 UNK 0.1772 3 C1 1.0150 0.8980 -0.4290 C.3 1 UNK 0.1777 4 C2 2.4460 0.6500 0.0540 C.3 1 UNK 0.0158 5 C3 2.9990 -0.6840 -0.4650 C.3 1 UNK 0.0627 6 C4 2.7320 -0.8810 -1.9600 C.3 1 UNK 0.2687 7 O1 3.5920 -0.0410 -2.7230 O.3 1 UNK -0.1899 8 O2 0.1090 0.0380 0.2580 O.3 1 UNK -0.2208 9 H 3.0770 1.4770 -0.3030 H 1 UNK 0.0343 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF01595_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3520 -0.6680 -2.2710 O.3 1 UNK -0.3260 2 C 0.8780 0.6340 -1.9250 C.3 1 UNK 0.1775 3 C1 1.0150 0.8980 -0.4290 C.3 1 UNK 0.1814 4 C2 2.4460 0.6500 0.0540 C.3 1 UNK 0.0364 5 C3 2.9990 -0.6840 -0.4650 C.3 1 UNK 0.0399 6 C4 2.7320 -0.8810 -1.9600 C.3 1 UNK 0.2649 7 O1 3.5920 -0.0410 -2.7230 O.3 1 UNK -0.1903 8 O2 0.1090 0.0380 0.2580 O.3 1 UNK -0.2205 9 H 2.5250 -1.5160 0.0770 H 1 UNK 0.0367 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 7 1 @MOLECULE FDBF01595_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3520 -0.6680 -2.2710 O.3 1 UNK -0.3259 2 C 0.8780 0.6340 -1.9250 C.3 1 UNK 0.1739 3 C1 1.0150 0.8980 -0.4290 C.3 1 UNK 0.1403 4 C2 2.4460 0.6500 0.0540 C.3 1 UNK 0.0371 5 C3 2.9990 -0.6840 -0.4650 C.3 1 UNK 0.0669 6 C4 2.7320 -0.8810 -1.9600 C.3 1 UNK 0.2691 7 O1 3.5920 -0.0410 -2.7230 O.3 1 UNK -0.1899 8 O2 0.1090 0.0380 0.2580 O.3 1 UNK -0.3819 9 H -0.6460 0.6150 0.8120 H 1 UNK 0.2104 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF01595_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1090 0.0380 0.2580 O.3 1 UNK -0.3601 2 O1 -1.2620 0.1370 2.1880 O.3 1 UNK -0.3279 3 C -0.8690 0.7840 0.9760 C.3 1 UNK 0.2319 4 C1 -2.0800 1.0590 0.0780 C.3 1 UNK 0.0638 5 C2 -2.9390 -0.1940 -0.1390 C.3 1 UNK 0.0407 6 C3 -3.2080 -0.9320 1.1740 C.3 1 UNK 0.1817 7 O2 -4.1390 -0.1990 1.9670 O.3 1 UNK -0.2204 8 C4 -1.9290 -1.1090 1.9860 C.3 1 UNK 0.1775 9 H 0.8080 0.7020 -0.2720 H 1 UNK 0.2129 @BOND 1 1 9 1 2 1 3 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 1 @MOLECULE FDBF01595_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3258 2 C 16.5950 -6.8590 0.2200 C.3 1 UNK 0.2687 3 C1 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0627 4 C2 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0158 5 C3 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1777 6 O1 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2208 7 C4 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1772 8 O2 17.8770 -6.2200 0.2250 O.3 1 UNK -0.1899 9 H 13.7070 -6.0560 -0.0150 H 1 UNK 0.0343 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 7 1 9 5 6 1 @MOLECULE FDBF01595_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3260 2 C 16.5950 -6.8590 0.2200 C.3 1 UNK 0.2649 3 C1 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0399 4 C2 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0364 5 C3 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1814 6 O1 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2205 7 C4 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1775 8 O2 17.8770 -6.2200 0.2250 O.3 1 UNK -0.1903 9 H 15.7490 -5.1840 -0.8960 H 1 UNK 0.0367 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 9 1 6 3 4 1 7 4 5 1 8 5 7 1 9 5 6 1 @MOLECULE FDBF01595_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3327 2 C 16.5950 -6.8590 0.2200 C.3 1 UNK 0.2687 3 C1 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0670 4 C2 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0404 5 C3 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1752 6 O1 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2209 7 C4 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1267 8 O2 17.8770 -6.2200 0.2250 O.3 1 UNK -0.1899 9 H 15.5140 -9.9750 -0.1370 H 1 UNK 0.0655 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 1 9 7 9 1 @MOLECULE FDBF01598_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2620 0.1370 2.1880 O.3 1 UNK -0.3577 2 C -0.8690 0.7840 0.9760 C.3 1 UNK 0.0939 3 C1 -2.0800 1.0590 0.0780 C.3 1 UNK 0.0279 4 C2 -2.9390 -0.1940 -0.1390 C.3 1 UNK 0.0377 5 C3 -3.2080 -0.9320 1.1740 C.3 1 UNK 0.1815 6 O1 -4.1390 -0.1990 1.9670 O.3 1 UNK -0.2205 7 C4 -1.9290 -1.1090 1.9860 C.3 1 UNK 0.1743 8 H -0.1140 0.2080 0.4210 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 7 1 @MOLECULE FDBF01598_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2620 0.1370 2.1880 O.3 1 UNK -0.3514 2 C -0.8690 0.7840 0.9760 C.3 1 UNK 0.1381 3 C1 -2.0800 1.0590 0.0780 C.3 1 UNK 0.0099 4 C2 -2.9390 -0.1940 -0.1390 C.3 1 UNK 0.0338 5 C3 -3.2080 -0.9320 1.1740 C.3 1 UNK 0.1812 6 O1 -4.1390 -0.1990 1.9670 O.3 1 UNK -0.2205 7 C4 -1.9290 -1.1090 1.9860 C.3 1 UNK 0.1748 8 H -2.6850 1.8440 0.5550 H 1 UNK 0.0341 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 @MOLECULE FDBF01598_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2620 0.1370 2.1880 O.3 1 UNK -0.3511 2 C -0.8690 0.7840 0.9760 C.3 1 UNK 0.1420 3 C1 -2.0800 1.0590 0.0780 C.3 1 UNK 0.0304 4 C2 -2.9390 -0.1940 -0.1390 C.3 1 UNK 0.0132 5 C3 -3.2080 -0.9320 1.1740 C.3 1 UNK 0.1775 6 O1 -4.1390 -0.1990 1.9670 O.3 1 UNK -0.2208 7 C4 -1.9290 -1.1090 1.9860 C.3 1 UNK 0.1745 8 H -2.4220 -0.8840 -0.8220 H 1 UNK 0.0342 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 8 1 6 4 5 1 7 5 6 1 8 5 7 1 @MOLECULE FDBF01598_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3511 2 C 16.5950 -6.8590 0.2200 C.3 1 UNK 0.1420 3 C1 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0304 4 C2 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0132 5 C3 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1775 6 O1 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2208 7 C4 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1745 8 H 13.7070 -6.0560 -0.0150 H 1 UNK 0.0342 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF01598_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3577 2 C 16.5950 -6.8590 0.2200 C.3 1 UNK 0.0939 3 C1 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0279 4 C2 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0377 5 C3 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1815 6 O1 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2205 7 C4 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1743 8 H 17.5790 -6.3690 0.2240 H 1 UNK 0.0628 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF01598_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3578 2 C 16.5950 -6.8590 0.2200 C.3 1 UNK 0.1418 3 C1 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0347 4 C2 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0377 5 C3 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1750 6 O1 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2209 7 C4 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1241 8 H 15.5140 -9.9750 -0.1370 H 1 UNK 0.0654 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF01599_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3520 -0.6680 -2.2710 O.3 1 UNK -0.3288 2 C 0.8780 0.6340 -1.9250 C.3 1 UNK 0.1406 3 C1 1.0150 0.8980 -0.4290 C.3 1 UNK 0.0076 4 C2 2.4460 0.6500 0.0540 C.3 1 UNK 0.0035 5 C3 2.9990 -0.6840 -0.4650 C.3 1 UNK 0.0641 6 C4 2.7320 -0.8810 -1.9600 C.3 1 UNK 0.2689 7 O1 3.5920 -0.0410 -2.7230 O.3 1 UNK -0.1899 8 H 0.3160 0.2340 0.1010 H 1 UNK 0.0340 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01599_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3520 -0.6680 -2.2710 O.3 1 UNK -0.3285 2 C 0.8780 0.6340 -1.9250 C.3 1 UNK 0.1446 3 C1 1.0150 0.8980 -0.4290 C.3 1 UNK 0.0281 4 C2 2.4460 0.6500 0.0540 C.3 1 UNK -0.0148 5 C3 2.9990 -0.6840 -0.4650 C.3 1 UNK 0.0602 6 C4 2.7320 -0.8810 -1.9600 C.3 1 UNK 0.2686 7 O1 3.5920 -0.0410 -2.7230 O.3 1 UNK -0.1899 8 H 3.0770 1.4770 -0.3030 H 1 UNK 0.0318 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01599_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3520 -0.6680 -2.2710 O.3 1 UNK -0.3287 2 C 0.8780 0.6340 -1.9250 C.3 1 UNK 0.1449 3 C1 1.0150 0.8980 -0.4290 C.3 1 UNK 0.0320 4 C2 2.4460 0.6500 0.0540 C.3 1 UNK 0.0034 5 C3 2.9990 -0.6840 -0.4650 C.3 1 UNK 0.0373 6 C4 2.7320 -0.8810 -1.9600 C.3 1 UNK 0.2648 7 O1 3.5920 -0.0410 -2.7230 O.3 1 UNK -0.1903 8 H 2.5250 -1.5160 0.0770 H 1 UNK 0.0366 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 8 1 8 6 7 1 @MOLECULE FDBF01600_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3530 0.8180 0.4700 C.3 1 UNK 0.0034 2 O 2.3930 2.4110 1.1940 O.3 1 UNK -0.4404 3 C1 1.9370 2.9220 -0.0840 C.3 1 UNK 0.2354 4 C2 0.5360 2.4650 -0.1310 C.ar 1 UNK 0.0267 5 C3 0.2360 1.7620 1.0180 C.ar 1 UNK 0.1133 6 C4 -1.0100 1.2120 1.2530 C.ar 1 UNK 0.1973 7 O1 -1.2780 0.5250 2.3930 O.3 1 UNK -0.2867 8 C5 -1.9740 1.3950 0.2690 C.ar 1 UNK 0.0124 9 C6 -1.6930 2.1040 -0.9040 C.ar 1 UNK -0.0059 10 C7 -0.4220 2.6480 -1.1110 C.ar 1 UNK -0.0223 11 C8 -0.1020 3.4090 -2.3520 C.3 1 UNK 0.0308 12 C9 1.4160 1.7240 1.8670 C.2 1 UNK 0.3445 13 O2 1.5210 1.1940 2.9550 O.2 1 UNK -0.2448 14 H -3.4340 -0.2050 0.0740 H 1 UNK 0.0362 @BOND 1 1 14 1 2 1 8 1 3 2 3 1 4 2 12 1 5 3 4 1 6 4 10 ar 7 4 5 ar 8 5 6 ar 9 5 12 1 10 6 8 ar 11 6 7 1 12 8 9 ar 13 9 10 ar 14 10 11 1 15 12 13 2 @MOLECULE FDBF01600_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4720 -2.5000 -0.1790 O.3 1 UNK -0.4404 2 C 3.8330 -1.2610 -0.8410 C.3 1 UNK 0.2353 3 C1 2.7500 -0.3500 -0.4310 C.ar 1 UNK 0.0261 4 C2 1.8620 -1.0190 0.3870 C.ar 1 UNK 0.1133 5 C3 0.7420 -0.4140 0.9260 C.ar 1 UNK 0.1971 6 O1 -0.1140 -1.0960 1.7280 O.3 1 UNK -0.2867 7 C4 0.5370 0.9220 0.6080 C.ar 1 UNK 0.0093 8 C5 1.4220 1.6220 -0.2180 C.ar 1 UNK -0.0501 9 C6 2.5460 0.9800 -0.7480 C.ar 1 UNK -0.0300 10 C7 3.5040 1.7070 -1.6290 C.3 1 UNK 0.0302 11 C8 2.3170 -2.3900 0.5510 C.2 1 UNK 0.3445 12 O2 1.7870 -3.2670 1.2040 O.2 1 UNK -0.2448 13 C9 -0.6700 1.6370 1.1690 C.3 1 UNK 0.0337 14 H 1.2380 2.6800 -0.4550 H 1 UNK 0.0625 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 9 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 7 ar 9 5 6 1 10 7 8 ar 11 7 13 1 12 8 9 ar 13 8 14 1 14 9 10 1 15 11 12 2 @MOLECULE FDBF01601_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4640 -0.5790 -0.0710 C.2 1 UNK -0.0613 2 C1 -3.7580 -1.7100 0.6010 C.2 1 UNK -0.0522 3 C2 -4.0450 -1.7850 2.0750 C.3 1 UNK 0.0257 4 C3 -3.8190 -3.0340 -0.1390 C.3 1 UNK 0.0214 5 C4 -2.4970 -3.8000 -0.1250 C.3 1 UNK 0.0047 6 H -3.3830 0.4440 0.3250 H 1 UNK 0.0618 @BOND 1 1 6 1 2 1 2 2 3 2 4 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF01601_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4640 -0.5790 -0.0710 C.2 1 UNK -0.0091 2 C1 -3.7580 -1.7100 0.6010 C.2 1 UNK -0.0443 3 C2 -4.0450 -1.7850 2.0750 C.3 1 UNK 0.0263 4 C3 -3.8190 -3.0340 -0.1390 C.3 1 UNK 0.0175 5 C4 -2.4970 -3.8000 -0.1250 C.3 1 UNK -0.0220 6 H -1.7040 -3.2500 -0.6530 H 1 UNK 0.0316 @BOND 1 1 2 2 2 2 4 1 3 2 3 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF01602_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3530 0.8180 0.4700 C.3 1 UNK -0.0008 2 C1 -3.4640 -0.5790 -0.0710 C.2 1 UNK -0.0392 3 C2 -3.7580 -1.7100 0.6010 C.2 1 UNK -0.0485 4 C3 -4.0450 -1.7850 2.0750 C.3 1 UNK 0.0260 5 C4 -3.8190 -3.0340 -0.1390 C.3 1 UNK 0.0217 6 C5 -2.4970 -3.8000 -0.1250 C.3 1 UNK 0.0047 7 H -2.3480 1.2380 0.3230 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 7 1 3 2 3 2 4 3 5 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF01602_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3530 0.8180 0.4700 C.3 1 UNK 0.0300 2 C1 -3.4640 -0.5790 -0.0710 C.2 1 UNK -0.0343 3 C2 -3.7580 -1.7100 0.6010 C.2 1 UNK -0.0485 4 C3 -4.0450 -1.7850 2.0750 C.3 1 UNK 0.0260 5 C4 -3.8190 -3.0340 -0.1390 C.3 1 UNK 0.0172 6 C5 -2.4970 -3.8000 -0.1250 C.3 1 UNK -0.0220 7 H -1.7040 -3.2500 -0.6530 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 3 2 3 3 5 1 4 3 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF01603_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3930 2.4110 1.1940 O.3 1 UNK -0.4404 2 C 1.9370 2.9220 -0.0840 C.3 1 UNK 0.2353 3 C1 0.5360 2.4650 -0.1310 C.ar 1 UNK 0.0261 4 C2 0.2360 1.7620 1.0180 C.ar 1 UNK 0.1136 5 C3 -1.0100 1.2120 1.2530 C.ar 1 UNK 0.2011 6 O1 -1.2780 0.5250 2.3930 O.3 1 UNK -0.2864 7 C4 -1.9740 1.3950 0.2690 C.ar 1 UNK 0.0336 8 C5 -1.6930 2.1040 -0.9040 C.ar 1 UNK -0.0460 9 C6 -0.4220 2.6480 -1.1110 C.ar 1 UNK -0.0297 10 C7 -0.1020 3.4090 -2.3520 C.3 1 UNK 0.0302 11 C8 1.4160 1.7240 1.8670 C.2 1 UNK 0.3445 12 O2 1.5210 1.1940 2.9550 O.2 1 UNK -0.2448 13 H -2.4720 2.2370 -1.6690 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 9 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 7 ar 9 5 6 1 10 7 8 ar 11 8 13 1 12 8 9 ar 13 9 10 1 14 11 12 2 @MOLECULE FDBF01603_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3930 2.4110 1.1940 O.3 1 UNK -0.4404 2 C 1.9370 2.9220 -0.0840 C.3 1 UNK 0.2354 3 C1 0.5360 2.4650 -0.1310 C.ar 1 UNK 0.0267 4 C2 0.2360 1.7620 1.0180 C.ar 1 UNK 0.1130 5 C3 -1.0100 1.2120 1.2530 C.ar 1 UNK 0.1939 6 O1 -1.2780 0.5250 2.3930 O.3 1 UNK -0.2870 7 C4 -1.9740 1.3950 0.2690 C.ar 1 UNK -0.0061 8 C5 -1.6930 2.1040 -0.9040 C.ar 1 UNK -0.0096 9 C6 -0.4220 2.6480 -1.1110 C.ar 1 UNK -0.0225 10 C7 -0.1020 3.4090 -2.3520 C.3 1 UNK 0.0308 11 C8 1.4160 1.7240 1.8670 C.2 1 UNK 0.3444 12 O2 1.5210 1.1940 2.9550 O.2 1 UNK -0.2448 13 H -2.9800 0.9740 0.4150 H 1 UNK 0.0662 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 9 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 7 ar 9 5 6 1 10 7 8 ar 11 7 13 1 12 8 9 ar 13 9 10 1 14 11 12 2 @MOLECULE FDBF01605_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8230 -0.7960 -0.2850 C.3 1 UNK -0.0044 2 Cl -1.7900 4.6540 -1.0310 Cl 1 UNK -0.0822 3 C1 -0.9310 3.3110 -0.3840 C.ar 1 UNK 0.0578 4 C2 -1.6090 2.1470 -0.0360 C.ar 1 UNK 0.0142 5 C3 -0.9170 1.0510 0.5090 C.ar 1 UNK 0.0332 6 C4 0.4690 1.1310 0.7580 C.ar 1 UNK 0.0554 7 N 1.2200 0.0700 1.3720 N.am 1 UNK -0.2573 8 C5 0.6920 -0.8130 2.3210 C.2 1 UNK 0.2541 9 O 1.3000 -1.7820 2.7830 O.2 1 UNK -0.2724 10 C6 -0.6900 -0.4950 2.8320 C.3 1 UNK 0.2104 11 N1 -1.6190 -0.9190 1.8050 N.2 1 UNK -0.2590 12 C7 -1.7040 -0.1980 0.7390 C.2 1 UNK 0.0949 13 C8 1.1330 2.3110 0.3660 C.ar 1 UNK 0.0158 14 C9 0.4420 3.3880 -0.1940 C.ar 1 UNK 0.0127 15 C10 2.6370 -0.0560 1.0310 C.3 1 UNK 0.0937 16 H 3.8920 -0.8640 -0.5380 H 1 UNK 0.0330 @BOND 1 1 16 1 2 1 15 1 3 2 3 1 4 3 14 ar 5 3 4 ar 6 4 5 ar 7 5 12 1 8 5 6 ar 9 6 13 ar 10 6 7 1 11 7 15 1 12 7 8 am 13 8 9 2 14 8 10 1 15 10 11 1 16 11 12 2 17 13 14 ar @MOLECULE FDBF01605_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8230 -0.7960 -0.2850 C.3 1 UNK 0.0237 2 Cl -1.7900 4.6540 -1.0310 Cl 1 UNK -0.0822 3 C1 -0.9310 3.3110 -0.3840 C.ar 1 UNK 0.0578 4 C2 -1.6090 2.1470 -0.0360 C.ar 1 UNK 0.0135 5 C3 -0.9170 1.0510 0.5090 C.ar 1 UNK 0.0239 6 C4 0.4690 1.1310 0.7580 C.ar 1 UNK 0.0547 7 N 1.2200 0.0700 1.3720 N.am 1 UNK -0.2570 8 C5 0.6920 -0.8130 2.3210 C.2 1 UNK 0.2541 9 O 1.3000 -1.7820 2.7830 O.2 1 UNK -0.2724 10 C6 -0.6900 -0.4950 2.8320 C.3 1 UNK 0.2097 11 N1 -1.6190 -0.9190 1.8050 N.2 1 UNK -0.2688 12 C7 -1.7040 -0.1980 0.7390 C.2 1 UNK 0.0331 13 C8 1.1330 2.3110 0.3660 C.ar 1 UNK 0.0158 14 C9 0.4420 3.3880 -0.1940 C.ar 1 UNK 0.0127 15 C10 2.6370 -0.0560 1.0310 C.3 1 UNK 0.0983 16 H -2.3930 -0.5440 -0.0450 H 1 UNK 0.0832 @BOND 1 1 15 1 2 2 3 1 3 3 14 ar 4 3 4 ar 5 4 5 ar 6 5 12 1 7 5 6 ar 8 6 13 ar 9 6 7 1 10 7 15 1 11 7 8 am 12 8 9 2 13 8 10 1 14 10 11 1 15 11 12 2 16 12 16 1 17 13 14 ar @MOLECULE FDBF01607_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.7900 4.6540 -1.0310 Cl 1 UNK -0.0822 2 C -0.9310 3.3110 -0.3840 C.ar 1 UNK 0.0578 3 C1 -1.6090 2.1470 -0.0360 C.ar 1 UNK 0.0135 4 C2 -0.9170 1.0510 0.5090 C.ar 1 UNK 0.0239 5 C3 0.4690 1.1310 0.7580 C.ar 1 UNK 0.0548 6 N 1.2200 0.0700 1.3720 N.am 1 UNK -0.2552 7 C4 0.6920 -0.8130 2.3210 C.2 1 UNK 0.2542 8 O 1.3000 -1.7820 2.7830 O.2 1 UNK -0.2724 9 C5 -0.6900 -0.4950 2.8320 C.3 1 UNK 0.2097 10 N1 -1.6190 -0.9190 1.8050 N.2 1 UNK -0.2688 11 C6 -1.7040 -0.1980 0.7390 C.2 1 UNK 0.0331 12 C7 1.1330 2.3110 0.3660 C.ar 1 UNK 0.0158 13 C8 0.4420 3.3880 -0.1940 C.ar 1 UNK 0.0127 14 C9 2.6370 -0.0560 1.0310 C.3 1 UNK 0.1201 15 H -2.3930 -0.5440 -0.0450 H 1 UNK 0.0832 @BOND 1 1 2 1 2 2 13 ar 3 2 3 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 12 ar 8 5 6 1 9 6 14 1 10 6 7 am 11 7 8 2 12 7 9 1 13 9 10 1 14 10 11 2 15 11 15 1 16 12 13 ar @MOLECULE FDBF01607_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.7900 4.6540 -1.0310 Cl 1 UNK -0.0822 2 C -0.9310 3.3110 -0.3840 C.ar 1 UNK 0.0578 3 C1 -1.6090 2.1470 -0.0360 C.ar 1 UNK 0.0142 4 C2 -0.9170 1.0510 0.5090 C.ar 1 UNK 0.0332 5 C3 0.4690 1.1310 0.7580 C.ar 1 UNK 0.0550 6 N 1.2200 0.0700 1.3720 N.am 1 UNK -0.2612 7 C4 0.6920 -0.8130 2.3210 C.2 1 UNK 0.2539 8 O 1.3000 -1.7820 2.7830 O.2 1 UNK -0.2724 9 C5 -0.6900 -0.4950 2.8320 C.3 1 UNK 0.2104 10 N1 -1.6190 -0.9190 1.8050 N.2 1 UNK -0.2590 11 C6 -1.7040 -0.1980 0.7390 C.2 1 UNK 0.0949 12 C7 1.1330 2.3110 0.3660 C.ar 1 UNK 0.0158 13 C8 0.4420 3.3880 -0.1940 C.ar 1 UNK 0.0127 14 C9 2.6370 -0.0560 1.0310 C.3 1 UNK 0.0726 15 H 2.7720 -0.5910 0.0790 H 1 UNK 0.0543 @BOND 1 1 2 1 2 2 13 ar 3 2 3 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 12 ar 8 5 6 1 9 6 14 1 10 6 7 am 11 7 8 2 12 7 9 1 13 9 10 1 14 10 11 2 15 12 13 ar 16 14 15 1 @MOLECULE FDBF01607_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.7900 4.6540 -1.0310 Cl 1 UNK -0.0822 2 C -0.9310 3.3110 -0.3840 C.ar 1 UNK 0.0578 3 C1 -1.6090 2.1470 -0.0360 C.ar 1 UNK 0.0142 4 C2 -0.9170 1.0510 0.5090 C.ar 1 UNK 0.0330 5 C3 0.4690 1.1310 0.7580 C.ar 1 UNK 0.0519 6 N 1.2200 0.0700 1.3720 N.am 1 UNK -0.2822 7 C4 0.6920 -0.8130 2.3210 C.2 1 UNK 0.2509 8 O 1.3000 -1.7820 2.7830 O.2 1 UNK -0.2726 9 C5 -0.6900 -0.4950 2.8320 C.3 1 UNK 0.2102 10 N1 -1.6190 -0.9190 1.8050 N.2 1 UNK -0.2590 11 C6 -1.7040 -0.1980 0.7390 C.2 1 UNK 0.0949 12 C7 1.1330 2.3110 0.3660 C.ar 1 UNK 0.0156 13 C8 0.4420 3.3880 -0.1940 C.ar 1 UNK 0.0127 14 H 2.2850 -0.0250 1.1150 H 1 UNK 0.1549 @BOND 1 1 2 1 2 2 13 ar 3 2 3 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 12 ar 8 5 6 1 9 6 14 1 10 6 7 am 11 7 8 2 12 7 9 1 13 9 10 1 14 10 11 2 15 12 13 ar @MOLECULE FDBF01607_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.2230 1.4990 -2.8870 Cl 1 UNK -0.0822 2 C -3.0350 1.6700 -1.6550 C.ar 1 UNK 0.0578 3 C1 -2.2550 0.5810 -1.2780 C.ar 1 UNK 0.0142 4 C2 -1.2870 0.7120 -0.2660 C.ar 1 UNK 0.0332 5 C3 -1.0580 1.9580 0.3500 C.ar 1 UNK 0.0554 6 N -0.0430 2.1660 1.3460 N.am 1 UNK -0.2555 7 C4 1.1780 1.4780 1.3800 C.2 1 UNK 0.2476 8 O 2.0050 1.5980 2.2890 O.2 1 UNK -0.2728 9 C5 1.4880 0.6020 0.1740 C.3 1 UNK 0.1583 10 N1 0.6940 -0.6010 0.3580 N.2 1 UNK -0.2658 11 C6 -0.5780 -0.5300 0.1580 C.2 1 UNK 0.0945 12 C7 -0.2730 3.2050 2.3510 C.3 1 UNK 0.1201 13 C8 -1.8840 3.0340 -0.0310 C.ar 1 UNK 0.0158 14 C9 -2.8570 2.8930 -1.0240 C.ar 1 UNK 0.0127 15 H 2.5760 0.4370 0.1590 H 1 UNK 0.0668 @BOND 1 1 2 1 2 2 3 ar 3 2 14 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 13 ar 8 5 6 1 9 6 7 am 10 6 12 1 11 7 9 1 12 7 8 2 13 9 15 1 14 9 10 1 15 10 11 2 16 13 14 ar @MOLECULE FDBF01607_H_5 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.9370 -4.4370 0.2880 Cl 1 UNK -0.0822 2 C -1.3430 -2.7840 0.0350 C.ar 1 UNK 0.0578 3 C1 -0.4870 -1.7790 0.4830 C.ar 1 UNK 0.0136 4 C2 -0.8040 -0.4260 0.2730 C.ar 1 UNK 0.0255 5 C3 0.2310 0.5990 0.6070 C.2 1 UNK 0.0332 6 N -0.0150 1.7480 1.1390 N.2 1 UNK -0.2688 7 C4 -1.3790 2.0830 1.4860 C.3 1 UNK 0.2112 8 C5 -2.1350 2.3420 0.2100 C.2 1 UNK 0.2703 9 O -2.4870 3.4820 -0.0990 O.2 1 UNK -0.2708 10 N1 -2.4770 1.2330 -0.5330 N.am 1 UNK -0.1775 11 C6 -2.0200 -0.0870 -0.3430 C.ar 1 UNK 0.0743 12 C7 -2.8470 -1.1100 -0.8320 C.ar 1 UNK 0.0175 13 C8 -2.5130 -2.4510 -0.6380 C.ar 1 UNK 0.0127 14 H 1.2830 0.3860 0.3650 H 1 UNK 0.0832 @BOND 1 1 2 1 2 2 13 ar 3 2 3 ar 4 3 4 ar 5 4 11 ar 6 4 5 1 7 5 14 1 8 5 6 2 9 6 7 1 10 7 8 1 11 8 10 am 12 8 9 2 13 10 11 1 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01607_H_6 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.8500 -3.1800 -1.8660 Cl 1 UNK -0.0822 2 C 2.4880 -2.7600 -0.9020 C.ar 1 UNK 0.0578 3 C1 2.0230 -1.4460 -0.8850 C.ar 1 UNK 0.0142 4 C2 0.9180 -1.0900 -0.0950 C.ar 1 UNK 0.0349 5 C3 0.5770 0.3590 0.0290 C.2 1 UNK 0.0945 6 N -0.6210 0.8330 0.0570 N.2 1 UNK -0.2658 7 C4 -1.7430 -0.0720 -0.0750 C.3 1 UNK 0.1598 8 C5 -1.8580 -0.8560 1.2130 C.2 1 UNK 0.2638 9 O -2.7790 -0.6710 2.0100 O.2 1 UNK -0.2712 10 N1 -0.9230 -1.8530 1.3990 N.am 1 UNK -0.1778 11 C6 0.2420 -2.0800 0.6360 C.ar 1 UNK 0.0749 12 C7 0.7500 -3.3880 0.6480 C.ar 1 UNK 0.0175 13 C8 1.8620 -3.7270 -0.1230 C.ar 1 UNK 0.0127 14 H -2.6130 0.5710 -0.2740 H 1 UNK 0.0668 @BOND 1 1 2 1 2 2 3 ar 3 2 13 ar 4 3 4 ar 5 4 5 1 6 4 11 ar 7 5 6 2 8 6 7 1 9 7 14 1 10 7 8 1 11 8 10 am 12 8 9 2 13 10 11 1 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01608_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6700 -3.8860 -1.0050 O.2 1 UNK -0.2749 2 C -0.4130 -2.9380 -0.2590 C.2 1 UNK 0.2262 3 N 0.8280 -2.2870 -0.2080 N.am 1 UNK -0.2669 4 C1 1.9610 -2.8700 -0.9300 C.3 1 UNK 0.1836 5 C2 2.8350 -1.8170 -1.6040 C.3 1 UNK 0.0575 6 C3 3.1590 -0.6570 -0.7040 C.ar 1 UNK -0.0229 7 C4 2.3220 -0.3400 0.3760 C.ar 1 UNK -0.0062 8 C5 1.0980 -1.1570 0.6970 C.3 1 UNK 0.1203 9 C6 2.6340 0.7620 1.1860 C.ar 1 UNK -0.0035 10 C7 3.7570 1.5450 0.9200 C.ar 1 UNK -0.0086 11 C8 4.5780 1.2370 -0.1610 C.ar 1 UNK -0.0454 12 C9 4.2780 0.1440 -0.9730 C.ar 1 UNK -0.0128 13 O1 3.7570 -4.3410 -0.5500 O.co2 1 UNK -0.2438 14 C10 2.7210 -3.7120 0.0560 C.2 1 UNK 0.3828 15 O2 2.4510 -3.8180 1.2430 O.co2 1 UNK -0.2438 16 C11 -1.4820 -2.4140 0.6690 C.3 1 UNK 0.0853 17 C12 -1.9470 -3.5180 1.5970 C.3 1 UNK 0.0101 18 H 5.4630 1.8510 -0.3850 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 16 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 14 1 8 5 6 1 9 6 12 ar 10 6 7 ar 11 7 8 1 12 7 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 11 18 1 17 13 14 ar 18 14 15 ar 19 16 17 1 @MOLECULE FDBF01608_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6700 -3.8860 -1.0050 O.2 1 UNK -0.2749 2 C -0.4130 -2.9380 -0.2590 C.2 1 UNK 0.2262 3 N 0.8280 -2.2870 -0.2080 N.am 1 UNK -0.2669 4 C1 1.9610 -2.8700 -0.9300 C.3 1 UNK 0.1836 5 C2 2.8350 -1.8170 -1.6040 C.3 1 UNK 0.0575 6 C3 3.1590 -0.6570 -0.7040 C.ar 1 UNK -0.0223 7 C4 2.3220 -0.3400 0.3760 C.ar 1 UNK -0.0068 8 C5 1.0980 -1.1570 0.6970 C.3 1 UNK 0.1203 9 C6 2.6340 0.7620 1.1860 C.ar 1 UNK -0.0113 10 C7 3.7570 1.5450 0.9200 C.ar 1 UNK -0.0453 11 C8 4.5780 1.2370 -0.1610 C.ar 1 UNK -0.0087 12 C9 4.2780 0.1440 -0.9730 C.ar 1 UNK -0.0051 13 O1 3.7570 -4.3410 -0.5500 O.co2 1 UNK -0.2438 14 C10 2.7210 -3.7120 0.0560 C.2 1 UNK 0.3828 15 O2 2.4510 -3.8180 1.2430 O.co2 1 UNK -0.2438 16 C11 -1.4820 -2.4140 0.6690 C.3 1 UNK 0.0853 17 C12 -1.9470 -3.5180 1.5970 C.3 1 UNK 0.0101 18 H 3.9830 2.4050 1.5680 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 16 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 14 1 8 5 6 1 9 6 12 ar 10 6 7 ar 11 7 8 1 12 7 9 ar 13 9 10 ar 14 10 11 ar 15 10 18 1 16 11 12 ar 17 13 14 ar 18 14 15 ar 19 16 17 1 @MOLECULE FDBF01608_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6700 -3.8860 -1.0050 O.2 1 UNK -0.2752 2 C -0.4130 -2.9380 -0.2590 C.2 1 UNK 0.2218 3 N 0.8280 -2.2870 -0.2080 N.am 1 UNK -0.2671 4 C1 1.9610 -2.8700 -0.9300 C.3 1 UNK 0.1836 5 C2 2.8350 -1.8170 -1.6040 C.3 1 UNK 0.0575 6 C3 3.1590 -0.6570 -0.7040 C.ar 1 UNK -0.0223 7 C4 2.3220 -0.3400 0.3760 C.ar 1 UNK -0.0062 8 C5 1.0980 -1.1570 0.6970 C.3 1 UNK 0.1203 9 C6 2.6340 0.7620 1.1860 C.ar 1 UNK -0.0029 10 C7 3.7570 1.5450 0.9200 C.ar 1 UNK -0.0003 11 C8 4.5780 1.2370 -0.1610 C.ar 1 UNK -0.0003 12 C9 4.2780 0.1440 -0.9730 C.ar 1 UNK -0.0045 13 O1 3.7570 -4.3410 -0.5500 O.co2 1 UNK -0.2438 14 C10 2.7210 -3.7120 0.0560 C.2 1 UNK 0.3828 15 O2 2.4510 -3.8180 1.2430 O.co2 1 UNK -0.2438 16 C11 -1.4820 -2.4140 0.6690 C.3 1 UNK 0.0547 17 C12 -1.9470 -3.5180 1.5970 C.3 1 UNK 0.0050 18 H -2.3070 -2.0560 0.0340 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 3 am 3 2 16 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 14 1 8 5 6 1 9 6 12 ar 10 6 7 ar 11 7 8 1 12 7 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 ar 17 14 15 ar 18 16 18 1 19 16 17 1 @MOLECULE FDBF01609_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6700 -3.8860 -1.0050 O.2 1 UNK -0.2649 2 C -0.4130 -2.9380 -0.2590 C.2 1 UNK 0.3036 3 N 0.8280 -2.2870 -0.2080 N.am 1 UNK -0.2596 4 C1 1.9610 -2.8700 -0.9300 C.3 1 UNK 0.1839 5 C2 2.8350 -1.8170 -1.6040 C.3 1 UNK 0.0575 6 C3 3.1590 -0.6570 -0.7040 C.ar 1 UNK -0.0229 7 C4 2.3220 -0.3400 0.3760 C.ar 1 UNK -0.0062 8 C5 1.0980 -1.1570 0.6970 C.3 1 UNK 0.1208 9 C6 2.6340 0.7620 1.1860 C.ar 1 UNK -0.0035 10 C7 3.7570 1.5450 0.9200 C.ar 1 UNK -0.0086 11 C8 4.5780 1.2370 -0.1610 C.ar 1 UNK -0.0454 12 C9 4.2780 0.1440 -0.9730 C.ar 1 UNK -0.0128 13 H 5.4630 1.8510 -0.3850 H 1 UNK 0.0630 14 O1 3.7570 -4.3410 -0.5500 O.co2 1 UNK -0.2438 15 C10 2.7210 -3.7120 0.0560 C.2 1 UNK 0.3828 16 O2 2.4510 -3.8180 1.2430 O.co2 1 UNK -0.2438 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 8 1 5 4 5 1 6 4 15 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 13 1 16 14 15 ar 17 15 16 ar @MOLECULE FDBF01609_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6700 -3.8860 -1.0050 O.2 1 UNK -0.2649 2 C -0.4130 -2.9380 -0.2590 C.2 1 UNK 0.3036 3 N 0.8280 -2.2870 -0.2080 N.am 1 UNK -0.2596 4 C1 1.9610 -2.8700 -0.9300 C.3 1 UNK 0.1839 5 C2 2.8350 -1.8170 -1.6040 C.3 1 UNK 0.0575 6 C3 3.1590 -0.6570 -0.7040 C.ar 1 UNK -0.0223 7 C4 2.3220 -0.3400 0.3760 C.ar 1 UNK -0.0068 8 C5 1.0980 -1.1570 0.6970 C.3 1 UNK 0.1207 9 C6 2.6340 0.7620 1.1860 C.ar 1 UNK -0.0113 10 C7 3.7570 1.5450 0.9200 C.ar 1 UNK -0.0453 11 C8 4.5780 1.2370 -0.1610 C.ar 1 UNK -0.0087 12 C9 4.2780 0.1440 -0.9730 C.ar 1 UNK -0.0051 13 H 3.9830 2.4050 1.5680 H 1 UNK 0.0630 14 O1 3.7570 -4.3410 -0.5500 O.co2 1 UNK -0.2438 15 C10 2.7210 -3.7120 0.0560 C.2 1 UNK 0.3828 16 O2 2.4510 -3.8180 1.2430 O.co2 1 UNK -0.2438 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 8 1 5 4 5 1 6 4 15 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 13 1 15 11 12 ar 16 14 15 ar 17 15 16 ar @MOLECULE FDBF01609_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6700 -3.8860 -1.0050 O.2 1 UNK -0.2793 2 C -0.4130 -2.9380 -0.2590 C.2 1 UNK 0.2043 3 N 0.8280 -2.2870 -0.2080 N.am 1 UNK -0.2700 4 C1 1.9610 -2.8700 -0.9300 C.3 1 UNK 0.1834 5 C2 2.8350 -1.8170 -1.6040 C.3 1 UNK 0.0575 6 C3 3.1590 -0.6570 -0.7040 C.ar 1 UNK -0.0223 7 C4 2.3220 -0.3400 0.3760 C.ar 1 UNK -0.0062 8 C5 1.0980 -1.1570 0.6970 C.3 1 UNK 0.1200 9 C6 2.6340 0.7620 1.1860 C.ar 1 UNK -0.0029 10 C7 3.7570 1.5450 0.9200 C.ar 1 UNK -0.0003 11 C8 4.5780 1.2370 -0.1610 C.ar 1 UNK -0.0003 12 C9 4.2780 0.1440 -0.9730 C.ar 1 UNK -0.0045 13 O1 3.7570 -4.3410 -0.5500 O.co2 1 UNK -0.2438 14 C10 2.7210 -3.7120 0.0560 C.2 1 UNK 0.3828 15 O2 2.4510 -3.8180 1.2430 O.co2 1 UNK -0.2438 16 H -1.1920 -2.5560 0.4170 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 16 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 14 1 8 5 6 1 9 6 12 ar 10 6 7 ar 11 7 8 1 12 7 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01610_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.2652 2 O -4.2450 -2.3040 0.1580 O.3 1 UNK -0.2865 3 C -3.6100 -1.1010 0.1470 C.ar 1 UNK 0.1970 4 C1 -2.2540 -1.0310 -0.1730 C.ar 1 UNK 0.0578 5 C2 -1.6260 0.2020 -0.1790 C.ar 1 UNK 0.0643 6 C3 -2.3070 1.3660 0.1250 C.ar 1 UNK 0.0160 7 C4 -3.6630 1.2960 0.4450 C.ar 1 UNK 0.0046 8 C5 -4.3140 0.0630 0.4560 C.ar 1 UNK 0.0421 9 H 0.1190 1.0860 -1.1600 H 1 UNK 0.1700 @BOND 1 1 9 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01610_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8740 -1.1990 -0.6610 O.3 1 UNK -0.5055 2 N 4.7430 3.0830 0.4750 N.pl3 1 UNK -0.1280 3 C 3.6230 2.2760 0.1810 C.ar 1 UNK 0.0921 4 C1 3.7940 0.9210 -0.0990 C.ar 1 UNK 0.0546 5 C2 2.6870 0.1240 -0.3900 C.ar 1 UNK 0.1350 6 C3 1.4090 0.6820 -0.4010 C.ar 1 UNK 0.0367 7 C4 1.2380 2.0380 -0.1210 C.ar 1 UNK 0.0045 8 C5 2.3450 2.8350 0.1700 C.ar 1 UNK 0.0183 9 H 3.3390 -1.8100 0.1270 H 1 UNK 0.2922 @BOND 1 1 5 1 2 1 9 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01610_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8740 -1.1990 -0.6610 O.3 1 UNK -0.2872 2 N 4.7430 3.0830 0.4750 N.pl3 1 UNK -0.1280 3 C 3.6230 2.2760 0.1810 C.ar 1 UNK 0.0922 4 C1 3.7940 0.9210 -0.0990 C.ar 1 UNK 0.0594 5 C2 2.6870 0.1240 -0.3900 C.ar 1 UNK 0.1893 6 C3 1.4090 0.6820 -0.4010 C.ar 1 UNK -0.0059 7 C4 1.2380 2.0380 -0.1210 C.ar 1 UNK -0.0038 8 C5 2.3450 2.8350 0.1700 C.ar 1 UNK 0.0176 9 H 0.5260 0.0670 -0.6290 H 1 UNK 0.0662 @BOND 1 1 5 1 2 2 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01611_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2260 1.3340 -1.3590 C.3 1 UNK 0.0397 2 N 2.4250 2.0520 -0.4440 N.ar 1 UNK -0.2279 3 C1 1.0790 2.2400 -0.5340 C.ar 1 UNK 0.1351 4 N1 0.5800 3.2610 0.1160 N.ar 1 UNK -0.2279 5 C2 1.7680 3.8730 0.7870 C.ar 1 UNK 0.1209 6 C3 3.0110 3.0740 0.3700 C.ar 1 UNK 0.1209 7 H -0.1240 0.5210 -0.7060 H 1 UNK 0.0394 @BOND 1 1 7 1 2 1 3 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF01611_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2050 2.1430 0.3180 C.3 1 UNK 0.0397 2 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.2279 3 C1 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1351 4 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2279 5 C2 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1209 6 C3 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.1209 7 H 3.6190 3.1610 0.3530 H 1 UNK 0.0394 @BOND 1 1 3 1 2 1 7 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF01611_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2050 2.1430 0.3180 C.3 1 UNK 0.0736 2 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.2375 3 C1 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1389 4 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2283 5 C2 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1108 6 C3 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0572 7 H -1.0080 1.0740 -1.2550 H 1 UNK 0.0852 @BOND 1 1 3 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 @MOLECULE FDBF01611_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9960 0.1030 -0.5580 N.ar 1 UNK -0.3396 2 C 4.2710 0.2320 -0.1020 C.ar 1 UNK 0.1176 3 N1 4.7170 1.4580 -0.2640 N.ar 1 UNK -0.2295 4 C1 3.6760 2.1350 -0.8480 C.ar 1 UNK 0.1186 5 C2 2.5930 1.3090 -1.0400 C.ar 1 UNK 0.0942 6 C3 5.0210 -0.8930 0.4930 C.3 1 UNK 0.0716 7 H 2.3850 -0.8120 -0.5440 H 1 UNK 0.1671 @BOND 1 1 5 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 2 6 1 6 3 4 ar 7 4 5 ar @MOLECULE FDBF01611_H_5 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8950 0.0880 -1.3400 C.3 1 UNK 0.0397 2 N 4.0640 0.5790 -0.2260 N.ar 1 UNK -0.2279 3 C1 2.8530 -0.0440 -0.2030 C.ar 1 UNK 0.1351 4 N1 2.5660 -0.7390 0.8680 N.ar 1 UNK -0.2279 5 C2 3.7840 -0.5980 1.7240 C.ar 1 UNK 0.1209 6 C3 4.7700 0.3260 0.9940 C.ar 1 UNK 0.1209 7 H 0.8520 0.0730 -0.9920 H 1 UNK 0.0394 @BOND 1 1 7 1 2 1 3 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF01615_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7080 -0.7760 -0.2440 C.ar 1 UNK 0.0483 2 C1 0.9200 -1.7500 -1.2040 C.ar 1 UNK 0.0143 3 C2 1.8350 -2.7710 -0.9480 C.ar 1 UNK -0.0030 4 C3 2.5230 -2.8030 0.2650 C.ar 1 UNK -0.0218 5 C4 2.2960 -1.8130 1.2220 C.ar 1 UNK -0.0030 6 C5 1.3810 -0.7920 0.9650 C.ar 1 UNK 0.0143 7 C6 3.5010 -3.8950 0.5390 C.3 1 UNK 0.0310 8 N -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.3124 9 O -4.2450 -2.3040 0.1580 O.3 1 UNK -0.2865 10 C7 -3.6100 -1.1010 0.1470 C.ar 1 UNK 0.1970 11 C8 -2.2540 -1.0310 -0.1730 C.ar 1 UNK 0.0566 12 C9 -1.6260 0.2020 -0.1790 C.ar 1 UNK 0.0515 13 C10 -2.3070 1.3660 0.1250 C.ar 1 UNK 0.0148 14 C11 -3.6630 1.2960 0.4450 C.ar 1 UNK 0.0046 15 C12 -4.3140 0.0630 0.4560 C.ar 1 UNK 0.0421 16 H 0.1190 1.0860 -1.1600 H 1 UNK 0.1522 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 8 16 1 10 8 12 1 11 9 10 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01615_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7080 -0.7760 -0.2440 C.ar 1 UNK 0.0513 2 C1 0.9200 -1.7500 -1.2040 C.ar 1 UNK 0.0145 3 C2 1.8350 -2.7710 -0.9480 C.ar 1 UNK -0.0030 4 C3 2.5230 -2.8030 0.2650 C.ar 1 UNK -0.0218 5 C4 2.2960 -1.8130 1.2220 C.ar 1 UNK -0.0030 6 C5 1.3810 -0.7920 0.9650 C.ar 1 UNK 0.0145 7 C6 3.5010 -3.8950 0.5390 C.3 1 UNK 0.0310 8 C7 0.2260 1.3340 -1.3590 C.3 1 UNK 0.0699 9 N -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.2911 10 O -4.2450 -2.3040 0.1580 O.3 1 UNK -0.2865 11 C8 -3.6100 -1.1010 0.1470 C.ar 1 UNK 0.1970 12 C9 -2.2540 -1.0310 -0.1730 C.ar 1 UNK 0.0568 13 C10 -1.6260 0.2020 -0.1790 C.ar 1 UNK 0.0545 14 C11 -2.3070 1.3660 0.1250 C.ar 1 UNK 0.0150 15 C12 -3.6630 1.2960 0.4450 C.ar 1 UNK 0.0046 16 C13 -4.3140 0.0630 0.4560 C.ar 1 UNK 0.0421 17 H 0.8550 2.0010 -0.7510 H 1 UNK 0.0542 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 8 17 1 10 8 9 1 11 9 13 1 12 10 11 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01616_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7080 -0.7760 -0.2440 C.ar 1 UNK 0.0449 2 C1 0.9200 -1.7500 -1.2040 C.ar 1 UNK 0.0140 3 C2 1.8350 -2.7710 -0.9480 C.ar 1 UNK -0.0030 4 C3 2.5230 -2.8030 0.2650 C.ar 1 UNK -0.0218 5 C4 2.2960 -1.8130 1.2220 C.ar 1 UNK -0.0030 6 C5 1.3810 -0.7920 0.9650 C.ar 1 UNK 0.0140 7 C6 3.5010 -3.8950 0.5390 C.3 1 UNK 0.0310 8 C7 0.2260 1.3340 -1.3590 C.3 1 UNK 0.1539 9 N 2.4250 2.0520 -0.4440 N.ar 1 UNK -0.2258 10 C8 1.0790 2.2400 -0.5340 C.ar 1 UNK 0.1590 11 N1 0.5800 3.2610 0.1160 N.ar 1 UNK -0.2258 12 C9 1.7680 3.8730 0.7870 C.ar 1 UNK 0.1209 13 C10 3.0110 3.0740 0.3700 C.ar 1 UNK 0.1209 14 N2 -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.3265 15 H -1.3010 0.2180 -0.2550 H 1 UNK 0.1472 @BOND 1 1 2 ar 2 1 14 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 8 10 1 10 8 14 1 11 9 10 ar 12 9 13 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF01618_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 1.1700 0.1000 C.3 1 UNK 0.0385 2 O 4.2460 0.0890 -0.9670 O.2 1 UNK -0.4550 3 C1 3.8490 0.8230 0.0860 C.ar 1 UNK 0.1188 4 C2 4.8560 1.1110 0.9400 C.ar 1 UNK 0.0359 5 C3 6.0010 0.5010 0.3750 C.ar 1 UNK 0.0434 6 C4 5.5780 -0.1080 -0.7830 C.ar 1 UNK 0.1791 7 H 1.7500 0.2720 0.0930 H 1 UNK 0.0394 @BOND 1 1 3 1 2 1 7 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF01618_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4659 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1224 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0354 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0316 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1005 6 C4 4.1950 -1.4420 0.8150 C.3 1 UNK 0.0724 7 H 1.5370 2.1400 0.5080 H 1 UNK 0.1036 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar 7 5 7 1 @MOLECULE FDBF01619_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 1.1700 0.1000 C.3 1 UNK 0.0866 2 N 1.5600 0.0030 0.0910 N.pl3 1 UNK -0.2419 3 Cl -2.5980 2.9550 0.0280 Cl 1 UNK -0.0822 4 C1 -1.8700 1.3880 0.0410 C.ar 1 UNK 0.0590 5 C2 -2.6360 0.2220 0.0320 C.ar 1 UNK 0.0117 6 C3 -2.0090 -1.0240 0.0430 C.ar 1 UNK 0.0087 7 C4 -0.6170 -1.1040 0.0630 C.ar 1 UNK 0.0946 8 C5 0.1490 0.0620 0.0710 C.ar 1 UNK 0.0721 9 C6 -0.4780 1.3080 0.0600 C.ar 1 UNK 0.0277 10 O -0.7620 -3.3530 0.6950 O.co2 1 UNK -0.2405 11 C7 0.0080 -2.4210 0.0740 C.2 1 UNK 0.3890 12 O1 1.1080 -2.6920 -0.4140 O.co2 1 UNK -0.2405 13 H 3.4550 0.9160 0.0900 H 1 UNK 0.0557 @BOND 1 1 13 1 2 1 2 1 3 2 8 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 11 1 11 8 9 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01619_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 1.1700 0.1000 C.3 1 UNK 0.1355 2 N 1.5600 0.0030 0.0910 N.pl3 1 UNK -0.2355 3 Cl -2.5980 2.9550 0.0280 Cl 1 UNK -0.0828 4 C1 -1.8700 1.3880 0.0410 C.ar 1 UNK 0.0512 5 C2 -2.6360 0.2220 0.0320 C.ar 1 UNK -0.0341 6 C3 -2.0090 -1.0240 0.0430 C.ar 1 UNK 0.0004 7 C4 -0.6170 -1.1040 0.0630 C.ar 1 UNK 0.0940 8 C5 0.1490 0.0620 0.0710 C.ar 1 UNK 0.0725 9 C6 -0.4780 1.3080 0.0600 C.ar 1 UNK 0.0271 10 O -0.7620 -3.3530 0.6950 O.co2 1 UNK -0.2405 11 C7 0.0080 -2.4210 0.0740 C.2 1 UNK 0.3890 12 O1 1.1080 -2.6920 -0.4140 O.co2 1 UNK -0.2405 13 H -3.7350 0.2460 0.0160 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 8 1 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 13 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 11 1 11 8 9 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01620_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 1.1700 0.1000 C.3 1 UNK 0.1486 2 O 4.2460 0.0890 -0.9670 O.2 1 UNK -0.4532 3 C1 3.8490 0.8230 0.0860 C.ar 1 UNK 0.1402 4 C2 4.8560 1.1110 0.9400 C.ar 1 UNK 0.0377 5 C3 6.0010 0.5010 0.3750 C.ar 1 UNK 0.0435 6 C4 5.5780 -0.1080 -0.7830 C.ar 1 UNK 0.1792 7 N 1.5600 0.0030 0.0910 N.3 1 UNK -0.2378 8 H 0.4610 0.0490 0.0760 H 1 UNK 0.1418 @BOND 1 1 3 1 2 1 7 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF01620_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7940 1.5930 0.2850 O.2 1 UNK -0.4644 2 C -5.3100 2.8230 0.0270 C.ar 1 UNK 0.1411 3 C1 -6.2640 2.7490 -0.9620 C.ar 1 UNK 0.0369 4 C2 -6.3380 1.3860 -1.3350 C.ar 1 UNK 0.0316 5 C3 -5.4250 0.7240 -0.5480 C.ar 1 UNK 0.1006 6 C4 -4.7700 3.9350 0.8220 C.3 1 UNK 0.1733 7 N -3.6030 4.5650 0.1820 N.3 1 UNK -0.1227 8 H -5.1120 -0.3270 -0.4590 H 1 UNK 0.1036 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar 7 5 8 1 8 6 7 1 @MOLECULE FDBF01620_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7940 1.5930 0.2850 O.2 1 UNK -0.4532 2 C -5.3100 2.8230 0.0270 C.ar 1 UNK 0.1402 3 C1 -6.2640 2.7490 -0.9620 C.ar 1 UNK 0.0377 4 C2 -6.3380 1.3860 -1.3350 C.ar 1 UNK 0.0435 5 C3 -5.4250 0.7240 -0.5480 C.ar 1 UNK 0.1792 6 C4 -4.7700 3.9350 0.8220 C.3 1 UNK 0.1486 7 N -3.6030 4.5650 0.1820 N.3 1 UNK -0.2378 8 H -2.6990 3.9630 0.3590 H 1 UNK 0.1418 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar 7 6 7 1 8 7 8 1 @MOLECULE FDBF01621_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.5980 2.9550 0.0280 Cl 1 UNK -0.0829 2 C -1.8700 1.3880 0.0410 C.ar 1 UNK 0.0499 3 C1 -2.6360 0.2220 0.0320 C.ar 1 UNK -0.0342 4 C2 -2.0090 -1.0240 0.0430 C.ar 1 UNK -0.0009 5 C3 -0.6170 -1.1040 0.0630 C.ar 1 UNK 0.0792 6 C4 0.1490 0.0620 0.0710 C.ar 1 UNK 0.0074 7 C5 -0.4780 1.3080 0.0600 C.ar 1 UNK 0.0110 8 H -3.7350 0.2460 0.0160 H 1 UNK 0.0639 9 O -0.7620 -3.3530 0.6950 O.co2 1 UNK -0.2406 10 C6 0.0080 -2.4210 0.0740 C.2 1 UNK 0.3877 11 O1 1.1080 -2.6920 -0.4140 O.co2 1 UNK -0.2406 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 9 10 ar 11 10 11 ar @MOLECULE FDBF01621_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.5980 2.9550 0.0280 Cl 1 UNK -0.0823 2 C -1.8700 1.3880 0.0410 C.ar 1 UNK 0.0571 3 C1 -2.6360 0.2220 0.0320 C.ar 1 UNK 0.0116 4 C2 -2.0090 -1.0240 0.0430 C.ar 1 UNK 0.0068 5 C3 -0.6170 -1.1040 0.0630 C.ar 1 UNK 0.0721 6 C4 0.1490 0.0620 0.0710 C.ar 1 UNK -0.0378 7 C5 -0.4780 1.3080 0.0600 C.ar 1 UNK 0.0033 8 H 1.2480 0.0160 0.0870 H 1 UNK 0.0632 9 O -0.7620 -3.3530 0.6950 O.co2 1 UNK -0.2406 10 C6 0.0080 -2.4210 0.0740 C.2 1 UNK 0.3872 11 O1 1.1080 -2.6920 -0.4140 O.co2 1 UNK -0.2406 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 6 8 1 10 9 10 ar 11 10 11 ar @MOLECULE FDBF01623_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8610 1.1990 0.2470 O.3 1 UNK -0.4500 2 C -4.1060 1.2400 0.8050 C.2 1 UNK 0.3425 3 O1 -4.5290 2.1180 1.5410 O.2 1 UNK -0.2448 4 C1 -1.9980 2.2750 0.5600 C.3 1 UNK 0.1839 5 Br -4.4670 -3.3230 -1.9290 Br 1 UNK -0.0474 6 C2 -5.1430 -1.9840 -0.7910 C.ar 1 UNK 0.0539 7 C3 -4.3650 -0.8900 -0.4300 C.ar 1 UNK 0.0163 8 C4 -4.9090 0.0580 0.4020 C.ar 1 UNK 0.0952 9 C5 -6.1920 -0.0820 0.8610 C.ar 1 UNK 0.1053 10 N -6.9780 -1.1310 0.5320 N.ar 1 UNK -0.2416 11 C6 -6.4320 -2.0580 -0.2880 C.ar 1 UNK 0.1055 12 H -1.0380 2.1110 0.0470 H 1 UNK 0.0812 @BOND 1 1 4 1 2 1 2 1 3 2 8 1 4 2 3 2 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01624_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Br -4.4670 -3.3230 -1.9290 Br 1 UNK -0.0474 2 C -5.1430 -1.9840 -0.7910 C.ar 1 UNK 0.0531 3 C1 -4.3650 -0.8900 -0.4300 C.ar 1 UNK 0.0015 4 C2 -4.9090 0.0580 0.4020 C.ar 1 UNK -0.0253 5 C3 -6.1920 -0.0820 0.8610 C.ar 1 UNK 0.0906 6 N -6.9780 -1.1310 0.5320 N.ar 1 UNK -0.2424 7 C4 -6.4320 -2.0580 -0.2880 C.ar 1 UNK 0.1055 8 H -4.3140 0.9340 0.7010 H 1 UNK 0.0646 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01626_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0931 2 O -3.4820 1.6250 -0.6990 O.3 1 UNK -0.4346 3 C1 -3.0850 0.9490 0.4200 C.2 1 UNK 0.4208 4 O1 -3.7720 0.8050 1.4260 O.2 1 UNK -0.2246 5 N -1.8100 0.4650 0.2370 N.am 1 UNK -0.1734 6 O2 -5.7790 1.4310 -2.6720 O.3 1 UNK -0.3498 7 C2 -5.7700 1.1980 -1.2530 C.3 1 UNK 0.1856 8 C3 -4.7900 2.1850 -0.6550 C.3 1 UNK 0.2024 9 C4 -4.8850 3.3500 -1.6090 C.3 1 UNK 0.0784 10 C5 -5.0820 2.6550 -2.9420 C.3 1 UNK 0.1461 11 H -0.1870 0.2350 1.5610 H 1 UNK 0.0559 @BOND 1 1 5 1 2 1 11 1 3 2 8 1 4 2 3 1 5 3 5 am 6 3 4 2 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01627_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8470 1.4270 0.9010 C.3 1 UNK 0.0696 2 C1 2.3590 -0.9780 0.7860 C.3 1 UNK 0.1139 3 S 1.1750 0.1350 -1.4330 S.3 1 UNK 0.0502 4 O 1.4630 -1.1320 -2.0810 O.3 1 UNK -0.0610 5 O1 1.2880 1.3670 -2.1930 O.3 1 UNK -0.0610 6 N 2.1040 0.2640 0.0140 N.3 1 UNK -0.1631 7 H 2.7570 1.6890 1.4600 H 1 UNK 0.0513 @BOND 1 1 6 1 2 1 7 1 3 2 6 1 4 3 5 1 5 3 4 1 6 3 6 1 @MOLECULE FDBF01628_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0940 1.4140 -1.2410 C.3 1 UNK -0.0248 2 C1 6.9270 0.1290 -1.0650 C.3 1 UNK 0.0163 3 C2 6.9210 -0.3370 0.4060 C.3 1 UNK 0.1146 4 N 8.0840 0.2130 1.1210 N.3 1 UNK -0.0830 5 S 7.5970 1.1680 2.3490 S.3 1 UNK 0.0653 6 O 6.4720 0.5450 3.0200 O.3 1 UNK -0.0598 7 O1 8.7640 1.5610 3.1140 O.3 1 UNK -0.0598 8 H 5.1170 1.3100 -0.7470 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF01628_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0940 1.4140 -1.2410 C.3 1 UNK 0.0012 2 C1 6.9270 0.1290 -1.0650 C.3 1 UNK 0.0150 3 C2 6.9210 -0.3370 0.4060 C.3 1 UNK 0.0754 4 N 8.0840 0.2130 1.1210 N.3 1 UNK -0.0888 5 S 7.5970 1.1680 2.3490 S.3 1 UNK 0.0650 6 O 6.4720 0.5450 3.0200 O.3 1 UNK -0.0598 7 O1 8.7640 1.5610 3.1140 O.3 1 UNK -0.0598 8 H 6.9210 -1.4360 0.4500 H 1 UNK 0.0518 @BOND 1 1 2 1 2 2 3 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF01628_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.1842 2 S 3.5560 -0.3650 1.3920 S.3 1 UNK 0.0471 3 O 2.7680 -1.4990 1.8370 O.3 1 UNK -0.0612 4 O1 4.6850 0.0760 2.1900 O.3 1 UNK -0.0612 5 C 3.1080 2.1910 0.4770 C.3 1 UNK 0.0909 6 C1 2.4030 3.4670 0.9520 C.3 1 UNK 0.0174 7 C2 2.9280 4.7130 0.2370 C.3 1 UNK 0.0015 8 C3 2.4810 3.6440 2.4690 C.3 1 UNK 0.0015 9 H 1.5080 0.7600 0.6800 H 1 UNK 0.1482 @BOND 1 1 5 1 2 1 9 1 3 1 2 1 4 2 3 1 5 2 4 1 6 5 6 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF01628_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8470 1.4270 0.9010 C.3 1 UNK 0.0909 2 S 1.1750 0.1350 -1.4330 S.3 1 UNK 0.0471 3 O 1.4630 -1.1320 -2.0810 O.3 1 UNK -0.0612 4 O1 1.2880 1.3670 -2.1930 O.3 1 UNK -0.0612 5 N 2.1040 0.2640 0.0140 N.3 1 UNK -0.1842 6 C1 3.1100 1.7910 1.6770 C.3 1 UNK 0.0188 7 C2 4.2440 2.1760 0.7400 C.3 1 UNK 0.0015 8 H 2.2930 -0.6560 0.5860 H 1 UNK 0.1482 @BOND 1 1 5 1 2 1 6 1 3 2 4 1 4 2 3 1 5 2 5 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF01628_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6160 0.0650 1.1950 S.3 1 UNK 0.0653 2 O 4.7070 0.8530 1.7380 O.3 1 UNK -0.0598 3 O1 2.8360 -0.7790 2.0820 O.3 1 UNK -0.0598 4 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.0834 5 C 0.2150 0.8140 1.0230 C.3 1 UNK -0.0030 6 C1 -1.0240 -0.1040 0.9230 C.3 1 UNK -0.0030 7 C2 1.2310 0.5450 -0.0900 C.3 1 UNK 0.1106 8 H -0.1100 1.8640 0.9740 H 1 UNK 0.0330 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 7 1 5 5 7 1 6 5 6 1 7 5 8 1 @MOLECULE FDBF01628_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6160 0.0650 1.1950 S.3 1 UNK 0.0653 2 O 4.7070 0.8530 1.7380 O.3 1 UNK -0.0598 3 O1 2.8360 -0.7790 2.0820 O.3 1 UNK -0.0598 4 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.0830 5 C 0.2150 0.8140 1.0230 C.3 1 UNK 0.0163 6 C1 -1.0240 -0.1040 0.9230 C.3 1 UNK -0.0248 7 C2 1.2310 0.5450 -0.0900 C.3 1 UNK 0.1146 8 H -1.5530 0.0590 -0.0270 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 7 1 5 5 7 1 6 5 6 1 7 6 8 1 @MOLECULE FDBF01634_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2830 -3.9140 1.3460 O.2 1 UNK -0.2793 2 C 0.1830 -2.7420 0.9790 C.2 1 UNK 0.2038 3 N -1.0420 -2.0530 0.9800 N.am 1 UNK -0.2791 4 C1 -2.2990 -2.7870 0.8550 C.3 1 UNK 0.1146 5 C2 -3.1320 -2.2290 -0.2980 C.3 1 UNK 0.1137 6 N1 -3.2720 -0.7680 -0.1750 N.pl3 1 UNK -0.2897 7 C3 -2.0270 -0.0130 0.0210 C.3 1 UNK 0.1137 8 C4 -1.2200 -0.6110 1.1720 C.3 1 UNK 0.1146 9 N2 -4.8370 -0.7200 -1.9880 N.ar 1 UNK -0.2292 10 C5 -4.3510 -0.1620 -0.8300 C.ar 1 UNK 0.1318 11 C6 -4.9270 1.0090 -0.3000 C.ar 1 UNK 0.0343 12 C7 -5.9970 1.6050 -0.9580 C.ar 1 UNK 0.0045 13 C8 -6.4890 1.0390 -2.1290 C.ar 1 UNK 0.0208 14 C9 -5.8790 -0.1130 -2.5980 C.ar 1 UNK 0.1003 15 H 1.0700 -2.1920 0.6310 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 15 1 3 2 3 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 10 1 9 6 7 1 10 7 8 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01634_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2830 -3.9140 1.3460 O.2 1 UNK -0.2649 2 C 0.1830 -2.7420 0.9790 C.2 1 UNK 0.3030 3 N -1.0420 -2.0530 0.9800 N.am 1 UNK -0.2688 4 C1 -2.2990 -2.7870 0.8550 C.3 1 UNK 0.1153 5 C2 -3.1320 -2.2290 -0.2980 C.3 1 UNK 0.1137 6 N1 -3.2720 -0.7680 -0.1750 N.pl3 1 UNK -0.2902 7 C3 -2.0270 -0.0130 0.0210 C.3 1 UNK 0.1137 8 C4 -1.2200 -0.6110 1.1720 C.3 1 UNK 0.1153 9 N2 -4.8370 -0.7200 -1.9880 N.ar 1 UNK -0.2298 10 C5 -4.3510 -0.1620 -0.8300 C.ar 1 UNK 0.1239 11 C6 -4.9270 1.0090 -0.3000 C.ar 1 UNK -0.0133 12 C7 -5.9970 1.6050 -0.9580 C.ar 1 UNK -0.0040 13 C8 -6.4890 1.0390 -2.1290 C.ar 1 UNK 0.0202 14 C9 -5.8790 -0.1130 -2.5980 C.ar 1 UNK 0.1003 15 H -4.5370 1.4550 0.6260 H 1 UNK 0.0658 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 8 1 5 4 5 1 6 5 6 1 7 6 10 1 8 6 7 1 9 7 8 1 10 9 14 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 11 15 1 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01635_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.4280 1.5800 0.8850 N.pl3 1 UNK -0.2638 2 N1 -4.8370 -0.7200 -1.9880 N.ar 1 UNK -0.2410 3 C -4.3510 -0.1620 -0.8300 C.ar 1 UNK 0.1146 4 C1 -4.9270 1.0090 -0.3000 C.ar 1 UNK 0.0803 5 C2 -5.9970 1.6050 -0.9580 C.ar 1 UNK 0.0190 6 C3 -6.4890 1.0390 -2.1290 C.ar 1 UNK 0.0220 7 C4 -5.8790 -0.1130 -2.5980 C.ar 1 UNK 0.0990 8 H -4.8470 2.4930 1.3330 H 1 UNK 0.1700 @BOND 1 1 4 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01635_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.4280 1.5800 0.8850 N.pl3 1 UNK -0.1271 2 N1 -4.8370 -0.7200 -1.9880 N.ar 1 UNK -0.2508 3 C -4.3510 -0.1620 -0.8300 C.ar 1 UNK 0.0534 4 C1 -4.9270 1.0090 -0.3000 C.ar 1 UNK 0.0988 5 C2 -5.9970 1.6050 -0.9580 C.ar 1 UNK 0.0205 6 C3 -6.4890 1.0390 -2.1290 C.ar 1 UNK 0.0220 7 C4 -5.8790 -0.1130 -2.5980 C.ar 1 UNK 0.0982 8 H -3.5030 -0.6390 -0.3150 H 1 UNK 0.0850 @BOND 1 1 4 1 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01637_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.4280 1.5800 0.8850 N.pl3 1 UNK -0.2385 2 N1 -4.8370 -0.7200 -1.9880 N.ar 1 UNK -0.2509 3 C -4.3510 -0.1620 -0.8300 C.ar 1 UNK 0.0515 4 C1 -4.9270 1.0090 -0.3000 C.ar 1 UNK 0.0749 5 C2 -5.9970 1.6050 -0.9580 C.ar 1 UNK 0.0186 6 C3 -6.4890 1.0390 -2.1290 C.ar 1 UNK 0.0220 7 C4 -5.8790 -0.1130 -2.5980 C.ar 1 UNK 0.0982 8 C5 -4.9740 2.7680 1.4680 C.3 1 UNK 0.0926 9 C6 -6.2510 2.4240 2.2240 C.3 1 UNK 0.0233 10 C7 -3.9370 3.3980 2.3890 C.3 1 UNK 0.0233 11 H -3.5030 -0.6390 -0.3150 H 1 UNK 0.0849 @BOND 1 1 4 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 11 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 8 10 1 @MOLECULE FDBF01637_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.2950 7.0770 -2.1470 C.3 1 UNK 0.1101 2 C1 10.8430 6.9280 -1.6430 C.3 1 UNK 0.1096 3 N 10.3290 5.5590 -1.8700 N.pl3 1 UNK -0.3033 4 C2 10.5190 5.0940 -3.2690 C.3 1 UNK 0.1096 5 C3 11.9760 5.3290 -3.7490 C.3 1 UNK 0.1101 6 N1 12.4480 6.7140 -3.5670 N.3 1 UNK -0.2144 7 C4 8.6930 4.0260 -0.9600 C.ar 1 UNK 0.0170 8 C5 7.4410 3.7750 -0.3910 C.ar 1 UNK 0.0119 9 C6 6.4890 4.7790 -0.2970 C.ar 1 UNK 0.0368 10 N2 6.7830 6.0330 -0.6900 N.ar 1 UNK -0.2509 11 C7 8.0260 6.2620 -1.2050 C.ar 1 UNK 0.1125 12 C8 9.0350 5.3080 -1.3740 C.ar 1 UNK 0.0673 13 H 5.4700 4.6030 0.0780 H 1 UNK 0.0836 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 12 1 6 4 5 1 7 5 6 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01638_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4400 1.1280 -0.0740 O.3 1 UNK -0.4714 2 C 6.8630 2.4730 -0.2880 C.3 1 UNK 0.2525 3 C1 0.0770 0.2390 0.2720 C.3 1 UNK -0.0181 4 C2 0.1160 1.6720 0.8050 C.3 1 UNK -0.0042 5 C3 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0223 6 C4 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0012 7 C5 4.6210 -0.4370 -0.1030 C.ar 1 UNK 0.0366 8 C6 5.1240 0.8510 -0.2880 C.ar 1 UNK 0.1387 9 C7 4.2740 1.8790 -0.6970 C.ar 1 UNK 0.0366 10 C8 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0012 11 C9 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0221 12 H -0.9660 -0.0110 0.0290 H 1 UNK 0.0319 @BOND 1 1 2 1 2 1 8 1 3 3 11 1 4 3 12 1 5 3 4 1 6 5 11 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01638_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4400 1.1280 -0.0740 O.3 1 UNK -0.4720 2 C 6.8630 2.4730 -0.2880 C.3 1 UNK 0.2524 3 C1 0.0770 0.2390 0.2720 C.3 1 UNK 0.0047 4 C2 0.1160 1.6720 0.8050 C.3 1 UNK 0.0004 5 C3 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0226 6 C4 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0096 7 C5 4.6210 -0.4370 -0.1030 C.ar 1 UNK -0.0113 8 C6 5.1240 0.8510 -0.2880 C.ar 1 UNK 0.1309 9 C7 4.2740 1.8790 -0.6970 C.ar 1 UNK 0.0359 10 C8 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0012 11 C9 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0263 12 H 5.2780 -1.2580 0.2190 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 8 1 3 3 11 1 4 3 4 1 5 5 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 12 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01640_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9340 -1.8820 -0.4530 C.3 1 UNK 0.2238 2 C1 -1.4920 -1.5350 -0.1190 C.3 1 UNK 0.1315 3 O -3.7760 -1.3660 0.5700 O.3 1 UNK -0.4739 4 N -1.3130 -0.0940 -0.0520 N.3 1 UNK -0.2417 5 C2 -5.0390 -0.9850 0.1970 C.ar 1 UNK 0.1386 6 C3 -5.4630 0.3320 0.3730 C.ar 1 UNK 0.0369 7 C4 -6.7500 0.7070 -0.0110 C.ar 1 UNK 0.0031 8 C5 -7.6140 -0.2350 -0.5710 C.ar 1 UNK 0.0002 9 C6 -7.1890 -1.5520 -0.7470 C.ar 1 UNK 0.0031 10 C7 -5.9020 -1.9270 -0.3630 C.ar 1 UNK 0.0369 11 H -0.2700 0.1560 0.1910 H 1 UNK 0.1415 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01640_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9340 -1.8820 -0.4530 C.3 1 UNK 0.2258 2 C1 -1.4920 -1.5350 -0.1190 C.3 1 UNK 0.1565 3 O -3.7760 -1.3660 0.5700 O.3 1 UNK -0.4745 4 N -1.3130 -0.0940 -0.0520 N.3 1 UNK -0.1273 5 C2 -5.0390 -0.9850 0.1970 C.ar 1 UNK 0.1308 6 C3 -5.4630 0.3320 0.3730 C.ar 1 UNK -0.0109 7 C4 -6.7500 0.7070 -0.0110 C.ar 1 UNK -0.0054 8 C5 -7.6140 -0.2350 -0.5710 C.ar 1 UNK -0.0004 9 C6 -7.1890 -1.5520 -0.7470 C.ar 1 UNK 0.0031 10 C7 -5.9020 -1.9270 -0.3630 C.ar 1 UNK 0.0363 11 H -4.7900 1.0820 0.8120 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01640_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6700 -0.9470 -0.9040 O.3 1 UNK -0.4739 2 N 6.8200 0.4780 0.3740 N.3 1 UNK -0.2417 3 C 5.8860 -0.1000 -0.5900 C.3 1 UNK 0.1315 4 C1 4.5510 -0.4040 0.0710 C.3 1 UNK 0.2238 5 C2 -0.3860 -0.2660 -0.3510 C.ar 1 UNK 0.0002 6 C3 0.1280 -0.4050 -1.6400 C.ar 1 UNK 0.0031 7 C4 1.4910 -0.6340 -1.8250 C.ar 1 UNK 0.0369 8 C5 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.1386 9 C6 1.8260 -0.5850 0.5670 C.ar 1 UNK 0.0369 10 C7 0.4620 -0.3560 0.7520 C.ar 1 UNK 0.0031 11 H 6.9860 -0.2150 1.2120 H 1 UNK 0.1415 @BOND 1 1 8 1 2 1 4 1 3 2 3 1 4 2 11 1 5 3 4 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01640_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6700 -0.9470 -0.9040 O.3 1 UNK -0.4738 2 N 6.8200 0.4780 0.3740 N.3 1 UNK -0.1273 3 C 5.8860 -0.1000 -0.5900 C.3 1 UNK 0.1565 4 C1 4.5510 -0.4040 0.0710 C.3 1 UNK 0.2258 5 C2 -0.3860 -0.2660 -0.3510 C.ar 1 UNK -0.0449 6 C3 0.1280 -0.4050 -1.6400 C.ar 1 UNK -0.0052 7 C4 1.4910 -0.6340 -1.8250 C.ar 1 UNK 0.0363 8 C5 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.1386 9 C6 1.8260 -0.5850 0.5670 C.ar 1 UNK 0.0363 10 C7 0.4620 -0.3560 0.7520 C.ar 1 UNK -0.0052 11 H -1.4610 -0.0850 -0.2030 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 4 1 3 2 3 1 4 3 4 1 5 5 6 ar 6 5 11 1 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01644_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0263 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2181 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0887 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0185 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK -0.0014 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0185 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0887 8 H 1.8460 -1.4150 2.0950 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 8 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01644_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0042 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2181 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0884 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0149 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK -0.0163 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0149 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0884 8 H 2.0220 -0.4950 -0.1730 H 1 UNK 0.0319 @BOND 1 1 5 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 8 1 8 6 7 1 @MOLECULE FDBF01644_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2975 2 C -0.5130 0.0760 0.5930 C.3 1 UNK 0.0686 3 C1 0.9920 0.3540 0.5350 C.3 1 UNK 0.0171 4 C2 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0028 5 C3 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0171 6 C4 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0686 7 C5 1.8690 -1.9760 1.0180 C.3 1 UNK 0.0001 8 H -2.1150 -0.4910 -0.6750 H 1 UNK 0.1232 @BOND 1 1 6 1 2 1 8 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 7 1 8 5 6 1 @MOLECULE FDBF01645_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0542 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0149 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0149 7 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2974 8 C6 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0703 9 C7 0.4710 0.6140 0.8540 C.3 1 UNK 0.0373 10 C8 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0830 11 C9 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0373 12 C10 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0703 13 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2646 14 C11 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3069 15 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2530 16 H -2.8870 0.1020 0.3160 H 1 UNK 0.1232 @BOND 1 1 2 ar 2 1 15 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 7 16 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 15 1 15 11 12 1 16 13 14 2 17 14 15 am @MOLECULE FDBF01645_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2789 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2073 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2633 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2179 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0904 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0390 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0824 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0390 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0904 10 C6 3.5270 0.9790 0.0130 C.ar 1 UNK 0.0535 11 C7 3.3760 1.9630 -0.9640 C.ar 1 UNK 0.0149 12 C8 3.7220 3.2850 -0.6830 C.ar 1 UNK 0.0013 13 C9 4.2200 3.6230 0.5760 C.ar 1 UNK 0.0001 14 C10 4.3710 2.6390 1.5530 C.ar 1 UNK 0.0013 15 C11 4.0250 1.3170 1.2720 C.ar 1 UNK 0.0149 16 H 5.1540 -0.8180 -0.9430 H 1 UNK 0.1257 @BOND 1 1 2 2 2 2 16 1 3 2 3 am 4 3 7 1 5 3 10 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01645_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2646 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.3066 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2582 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2180 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0900 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0335 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0491 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0335 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0900 10 C6 3.5270 0.9790 0.0130 C.ar 1 UNK 0.0538 11 C7 3.3760 1.9630 -0.9640 C.ar 1 UNK 0.0149 12 C8 3.7220 3.2850 -0.6830 C.ar 1 UNK 0.0013 13 C9 4.2200 3.6230 0.5760 C.ar 1 UNK 0.0001 14 C10 4.3710 2.6390 1.5530 C.ar 1 UNK 0.0013 15 C11 4.0250 1.3170 1.2720 C.ar 1 UNK 0.0149 16 H 1.8510 -1.6530 0.7260 H 1 UNK 0.0518 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 3 10 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 16 1 11 8 9 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01645_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7000 -2.9400 -0.0310 O.2 1 UNK -0.2789 2 C -3.8870 -1.7230 0.0360 C.2 1 UNK 0.2073 3 N -2.8760 -0.7180 -0.0360 N.am 1 UNK -0.2633 4 N1 1.2910 -0.1110 -0.4780 N.3 1 UNK -0.2179 5 C1 0.5660 -0.6480 -1.6390 C.3 1 UNK 0.0904 6 C2 -0.9400 -0.4200 -1.5020 C.3 1 UNK 0.0390 7 C3 -1.4770 -1.0200 -0.2020 C.3 1 UNK 0.0824 8 C4 -0.6600 -0.5160 0.9880 C.3 1 UNK 0.0390 9 C5 0.8370 -0.7420 0.7690 C.3 1 UNK 0.0904 10 C6 -3.2800 0.6840 0.0620 C.ar 1 UNK 0.0535 11 C7 -3.3210 1.2430 1.3050 C.ar 1 UNK 0.0149 12 C8 -3.7050 2.5800 1.3980 C.ar 1 UNK 0.0013 13 C9 -4.0290 3.2960 0.2450 C.ar 1 UNK 0.0001 14 C10 -3.9680 2.6730 -1.0010 C.ar 1 UNK 0.0013 15 C11 -3.5850 1.3350 -1.0950 C.ar 1 UNK 0.0149 16 H -4.9150 -1.3420 0.1290 H 1 UNK 0.1257 @BOND 1 1 2 2 2 2 3 am 3 2 16 1 4 3 7 1 5 3 10 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01645_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4350 -1.2580 0.0220 C.ar 1 UNK 0.0538 2 C1 -2.2420 -2.2170 -0.9720 C.ar 1 UNK 0.0149 3 C2 -2.5510 -3.5540 -0.7210 C.ar 1 UNK 0.0013 4 C3 -3.0530 -3.9310 0.5240 C.ar 1 UNK 0.0001 5 C4 -3.2460 -2.9720 1.5190 C.ar 1 UNK 0.0013 6 C5 -2.9370 -1.6350 1.2680 C.ar 1 UNK 0.0149 7 O -3.0030 2.1840 -1.0480 O.2 1 UNK -0.2646 8 C6 -3.1280 0.9870 -0.7760 C.2 1 UNK 0.3066 9 N -2.1110 0.1420 -0.2410 N.am 1 UNK -0.2582 10 N1 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2180 11 C7 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0900 12 C8 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0335 13 C9 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0491 14 C10 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0335 15 C11 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0900 16 H -0.9660 1.3980 0.7940 H 1 UNK 0.0518 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 9 13 1 11 10 15 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 13 16 1 17 14 15 1 @MOLECULE FDBF01646_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0062 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2179 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0904 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0385 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0779 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0385 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0904 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2633 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3200 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2014 11 H 1.8460 -1.4150 2.0950 H 1 UNK 0.0329 @BOND 1 1 5 1 2 1 11 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 8 9 2 11 9 10 am @MOLECULE FDBF01646_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0218 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2974 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0703 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0371 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0818 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0371 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0703 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2633 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3200 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2011 11 H -2.8870 0.1020 0.3160 H 1 UNK 0.1232 @BOND 1 1 5 1 2 2 7 1 3 2 11 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 8 9 2 11 9 10 am @MOLECULE FDBF01646_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0218 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2179 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0904 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0388 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0812 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0388 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0904 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2778 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2194 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2121 11 H 4.1060 -1.1170 -1.3060 H 1 UNK 0.1269 @BOND 1 1 5 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 10 1 8 6 7 1 9 8 9 2 10 9 11 1 11 9 10 am @MOLECULE FDBF01646_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2652 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2994 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.3002 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2179 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0903 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0368 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0600 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0368 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0903 10 C6 1.8690 -1.9760 1.0180 C.3 1 UNK 0.0197 11 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1498 @BOND 1 1 2 2 2 2 3 am 3 3 11 1 4 3 7 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 10 1 11 8 9 1 @MOLECULE FDBF01647_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2974 2 C -1.0140 0.5240 1.2160 C.3 1 UNK 0.0703 3 C1 0.4710 0.6140 0.8540 C.3 1 UNK 0.0388 4 C2 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0981 5 C3 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0388 6 C4 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0703 7 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2733 8 C5 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2413 9 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2071 10 C6 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0868 11 C7 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 12 H -2.8870 0.1020 0.3160 H 1 UNK 0.1232 @BOND 1 1 6 1 2 1 12 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 7 8 2 10 8 10 1 11 8 9 am 12 10 11 1 @MOLECULE FDBF01647_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5400 -0.6450 -0.9910 C.3 1 UNK 0.0851 2 C1 6.5520 -1.6150 -1.5830 C.3 1 UNK 0.0101 3 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2751 4 C2 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2224 5 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.3059 6 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2179 7 C3 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0904 8 C4 0.9920 0.3540 0.5350 C.3 1 UNK 0.0384 9 C5 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0744 10 C6 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0384 11 C7 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0904 12 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1494 @BOND 1 1 2 1 2 1 4 1 3 3 4 2 4 4 5 am 5 5 12 1 6 5 9 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01647_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5400 -0.6450 -0.9910 C.3 1 UNK 0.0868 2 C1 6.5520 -1.6150 -1.5830 C.3 1 UNK 0.0101 3 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2734 4 C2 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2410 5 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2127 6 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2180 7 C3 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0901 8 C4 0.9920 0.3540 0.5350 C.3 1 UNK 0.0349 9 C5 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0630 10 C6 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0349 11 C7 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0901 12 H 1.8510 -1.6530 0.7260 H 1 UNK 0.0532 @BOND 1 1 2 1 2 1 4 1 3 3 4 2 4 4 5 am 5 5 9 1 6 6 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF01647_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7000 -2.9400 -0.0310 O.2 1 UNK -0.2751 2 C -3.8870 -1.7230 0.0360 C.2 1 UNK 0.2224 3 N -2.8760 -0.7180 -0.0360 N.am 1 UNK -0.3059 4 N1 1.2910 -0.1110 -0.4780 N.3 1 UNK -0.2179 5 C1 0.5660 -0.6480 -1.6390 C.3 1 UNK 0.0904 6 C2 -0.9400 -0.4200 -1.5020 C.3 1 UNK 0.0384 7 C3 -1.4770 -1.0200 -0.2020 C.3 1 UNK 0.0744 8 C4 -0.6600 -0.5160 0.9880 C.3 1 UNK 0.0384 9 C5 0.8370 -0.7420 0.7690 C.3 1 UNK 0.0904 10 C6 -5.3130 -1.1940 0.1650 C.3 1 UNK 0.0851 11 C7 -6.3480 -2.3060 0.2530 C.3 1 UNK 0.0101 12 H -3.1800 0.3370 0.0380 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 7 1 5 3 12 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF01647_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4860 0.3180 -0.9720 C.3 1 UNK 0.0868 2 C1 -5.5280 1.2580 -1.5580 C.3 1 UNK 0.0101 3 O -3.0030 2.1840 -1.0480 O.2 1 UNK -0.2734 4 C2 -3.1280 0.9870 -0.7760 C.2 1 UNK 0.2410 5 N -2.1110 0.1420 -0.2410 N.am 1 UNK -0.2127 6 N1 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2180 7 C3 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0901 8 C4 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0349 9 C5 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0630 10 C6 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0349 11 C7 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0901 12 H -0.9660 1.3980 0.7940 H 1 UNK 0.0532 @BOND 1 1 2 1 2 1 4 1 3 3 4 2 4 4 5 am 5 5 9 1 6 6 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF01648_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0503 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0147 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0147 7 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2748 8 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2261 9 N 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2839 10 C7 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0854 11 C8 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 12 H 1.3450 -0.6260 0.1100 H 1 UNK 0.1549 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 10 1 10 8 9 am 11 9 12 1 12 10 11 1 @MOLECULE FDBF01648_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2520 1.4360 0.2230 O.2 1 UNK -0.2730 2 C -2.1710 0.2430 -0.0470 C.2 1 UNK 0.2452 3 N -3.2170 -0.6670 -0.1720 N.am 1 UNK -0.1792 4 C1 0.3740 0.4830 -0.1450 C.3 1 UNK -0.0167 5 C2 -4.6030 -0.4120 -0.0400 C.ar 1 UNK 0.0734 6 C3 -5.5210 -1.4510 -0.1940 C.ar 1 UNK 0.0166 7 C4 -6.8860 -1.2000 -0.0630 C.ar 1 UNK 0.0013 8 C5 -7.3350 0.0890 0.2210 C.ar 1 UNK 0.0001 9 C6 -6.4170 1.1290 0.3740 C.ar 1 UNK 0.0013 10 C7 -5.0510 0.8780 0.2440 C.ar 1 UNK 0.0166 11 C8 -0.8310 -0.4490 -0.2650 C.3 1 UNK 0.0827 12 H 1.3290 -0.0510 -0.2530 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 5 1 5 4 11 1 6 4 12 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01649_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK 0.1423 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2975 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0686 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0196 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0324 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0196 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0686 8 O 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3511 9 C6 2.2260 -2.2690 3.3540 C.3 1 UNK 0.1741 10 H -2.8870 0.1020 0.3160 H 1 UNK 0.1232 @BOND 1 1 5 1 2 1 8 1 3 2 7 1 4 2 10 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 1 @MOLECULE FDBF01649_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK 0.1383 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2181 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0885 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0173 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0112 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0173 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0885 8 O 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3514 9 C6 2.2260 -2.2690 3.3540 C.3 1 UNK 0.1741 10 H 2.0220 -0.4950 -0.1730 H 1 UNK 0.0343 @BOND 1 1 5 1 2 1 8 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 8 9 1 @MOLECULE FDBF01651_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0542 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0149 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0149 7 C6 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0459 8 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2765 9 C7 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0735 10 C8 0.4710 0.6140 0.8540 C.3 1 UNK 0.0375 11 C9 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0830 12 C10 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0375 13 C11 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0735 14 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2646 15 C12 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3069 16 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2530 17 H -3.8670 0.2500 -0.4880 H 1 UNK 0.0495 @BOND 1 1 2 ar 2 1 16 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 17 1 9 7 8 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 16 1 16 12 13 1 17 14 15 2 18 15 16 am @MOLECULE FDBF01651_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0538 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0149 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0149 7 C6 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0896 8 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2714 9 C7 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0735 10 C8 0.4710 0.6140 0.8540 C.3 1 UNK 0.0320 11 C9 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0490 12 C10 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0320 13 C11 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0735 14 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2646 15 C12 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3066 16 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2582 17 H 1.1230 -1.4710 1.0110 H 1 UNK 0.0518 @BOND 1 1 2 ar 2 1 16 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 16 1 15 11 17 1 16 12 13 1 17 14 15 2 18 15 16 am @MOLECULE FDBF01651_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0535 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0149 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0149 7 C6 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0896 8 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2714 9 C7 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0739 10 C8 0.4710 0.6140 0.8540 C.3 1 UNK 0.0375 11 C9 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0823 12 C10 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0375 13 C11 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0739 14 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2789 15 C12 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2073 16 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2633 17 H 4.1060 -1.1170 -1.3060 H 1 UNK 0.1257 @BOND 1 1 2 ar 2 1 16 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 14 15 2 17 15 17 1 18 15 16 am @MOLECULE FDBF01651_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2789 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2073 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2633 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2714 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0739 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0375 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0823 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0375 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0739 10 C6 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0896 11 C7 3.5270 0.9790 0.0130 C.ar 1 UNK 0.0535 12 C8 3.3760 1.9630 -0.9640 C.ar 1 UNK 0.0149 13 C9 3.7220 3.2850 -0.6830 C.ar 1 UNK 0.0013 14 C10 4.2200 3.6230 0.5760 C.ar 1 UNK 0.0001 15 C11 4.3710 2.6390 1.5530 C.ar 1 UNK 0.0013 16 C12 4.0250 1.3170 1.2720 C.ar 1 UNK 0.0149 17 H 5.1540 -0.8180 -0.9430 H 1 UNK 0.1257 @BOND 1 1 2 2 2 2 17 1 3 2 3 am 4 3 7 1 5 3 11 1 6 4 9 1 7 4 10 1 8 4 5 1 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01651_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7330 -0.2920 -0.6480 C.3 1 UNK 0.0459 2 O -3.7000 -2.9400 -0.0310 O.2 1 UNK -0.2646 3 C1 -3.8870 -1.7230 0.0360 C.2 1 UNK 0.3069 4 N -2.8760 -0.7180 -0.0360 N.am 1 UNK -0.2530 5 N1 1.2910 -0.1110 -0.4780 N.3 1 UNK -0.2765 6 C2 0.5660 -0.6480 -1.6390 C.3 1 UNK 0.0735 7 C3 -0.9400 -0.4200 -1.5020 C.3 1 UNK 0.0375 8 C4 -1.4770 -1.0200 -0.2020 C.3 1 UNK 0.0830 9 C5 -0.6600 -0.5160 0.9880 C.3 1 UNK 0.0375 10 C6 0.8370 -0.7420 0.7690 C.3 1 UNK 0.0735 11 C7 -3.2800 0.6840 0.0620 C.ar 1 UNK 0.0542 12 C8 -3.3210 1.2430 1.3050 C.ar 1 UNK 0.0149 13 C9 -3.7050 2.5800 1.3980 C.ar 1 UNK 0.0013 14 C10 -4.0290 3.2960 0.2450 C.ar 1 UNK 0.0001 15 C11 -3.9680 2.6730 -1.0010 C.ar 1 UNK 0.0013 16 C12 -3.5850 1.3350 -1.0950 C.ar 1 UNK 0.0149 17 H 3.2890 0.1900 0.1690 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 17 1 3 2 3 2 4 3 4 am 5 4 8 1 6 4 11 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01651_H_6 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5240 0.6620 -0.3160 C.3 1 UNK 0.0896 2 C1 -2.4350 -1.2580 0.0220 C.ar 1 UNK 0.0538 3 C2 -2.2420 -2.2170 -0.9720 C.ar 1 UNK 0.0149 4 C3 -2.5510 -3.5540 -0.7210 C.ar 1 UNK 0.0013 5 C4 -3.0530 -3.9310 0.5240 C.ar 1 UNK 0.0001 6 C5 -3.2460 -2.9720 1.5190 C.ar 1 UNK 0.0013 7 C6 -2.9370 -1.6350 1.2680 C.ar 1 UNK 0.0149 8 O -3.0030 2.1840 -1.0480 O.2 1 UNK -0.2646 9 C7 -3.1280 0.9870 -0.7760 C.2 1 UNK 0.3066 10 N -2.1110 0.1420 -0.2410 N.am 1 UNK -0.2582 11 N1 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2714 12 C8 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0735 13 C9 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0320 14 C10 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0490 15 C11 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0320 16 C12 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0735 17 H -0.9660 1.3980 0.7940 H 1 UNK 0.0518 @BOND 1 1 11 1 2 2 3 ar 3 2 10 1 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 am 11 10 14 1 12 11 16 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 14 17 1 18 15 16 1 @MOLECULE FDBF01653_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK 0.0459 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2765 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0736 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0390 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0981 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0390 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0736 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2733 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2413 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2071 11 C7 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0868 12 C8 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 13 H -3.8670 0.2500 -0.4880 H 1 UNK 0.0495 @BOND 1 1 13 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 8 9 2 11 9 11 1 12 9 10 am 13 11 12 1 @MOLECULE FDBF01653_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK 0.0896 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2714 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0735 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0334 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0629 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0334 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0735 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2734 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2410 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2127 11 C7 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0868 12 C8 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 13 H 1.1230 -1.4710 1.0110 H 1 UNK 0.0532 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 10 1 8 5 13 1 9 6 7 1 10 8 9 2 11 9 11 1 12 9 10 am 13 11 12 1 @MOLECULE FDBF01653_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5400 -0.6450 -0.9910 C.3 1 UNK 0.0851 2 C1 6.5520 -1.6150 -1.5830 C.3 1 UNK 0.0101 3 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2751 4 C2 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2224 5 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.3059 6 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2714 7 C3 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0738 8 C4 0.9920 0.3540 0.5350 C.3 1 UNK 0.0369 9 C5 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0743 10 C6 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0369 11 C7 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0738 12 C8 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0896 13 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1494 @BOND 1 1 2 1 2 1 4 1 3 3 4 2 4 4 5 am 5 5 13 1 6 5 9 1 7 6 11 1 8 6 12 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF01653_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7330 -0.2920 -0.6480 C.3 1 UNK 0.0459 2 O -3.7000 -2.9400 -0.0310 O.2 1 UNK -0.2733 3 C1 -3.8870 -1.7230 0.0360 C.2 1 UNK 0.2413 4 N -2.8760 -0.7180 -0.0360 N.am 1 UNK -0.2071 5 N1 1.2910 -0.1110 -0.4780 N.3 1 UNK -0.2765 6 C2 0.5660 -0.6480 -1.6390 C.3 1 UNK 0.0736 7 C3 -0.9400 -0.4200 -1.5020 C.3 1 UNK 0.0390 8 C4 -1.4770 -1.0200 -0.2020 C.3 1 UNK 0.0981 9 C5 -0.6600 -0.5160 0.9880 C.3 1 UNK 0.0390 10 C6 0.8370 -0.7420 0.7690 C.3 1 UNK 0.0736 11 C7 -5.3130 -1.1940 0.1650 C.3 1 UNK 0.0868 12 C8 -6.3480 -2.3060 0.2530 C.3 1 UNK 0.0101 13 H 3.2890 0.1900 0.1690 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 13 1 3 2 3 2 4 3 4 am 5 3 11 1 6 4 8 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF01653_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7330 -0.2920 -0.6480 C.3 1 UNK 0.0896 2 O -3.7000 -2.9400 -0.0310 O.2 1 UNK -0.2751 3 C1 -3.8870 -1.7230 0.0360 C.2 1 UNK 0.2224 4 N -2.8760 -0.7180 -0.0360 N.am 1 UNK -0.3059 5 N1 1.2910 -0.1110 -0.4780 N.3 1 UNK -0.2714 6 C2 0.5660 -0.6480 -1.6390 C.3 1 UNK 0.0738 7 C3 -0.9400 -0.4200 -1.5020 C.3 1 UNK 0.0369 8 C4 -1.4770 -1.0200 -0.2020 C.3 1 UNK 0.0743 9 C5 -0.6600 -0.5160 0.9880 C.3 1 UNK 0.0369 10 C6 0.8370 -0.7420 0.7690 C.3 1 UNK 0.0738 11 C7 -5.3130 -1.1940 0.1650 C.3 1 UNK 0.0851 12 C8 -6.3480 -2.3060 0.2530 C.3 1 UNK 0.0101 13 H -3.1800 0.3370 0.0380 H 1 UNK 0.1494 @BOND 1 1 5 1 2 2 3 2 3 3 4 am 4 3 11 1 5 4 8 1 6 4 13 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF01653_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5240 0.6620 -0.3160 C.3 1 UNK 0.0896 2 C1 -4.4860 0.3180 -0.9720 C.3 1 UNK 0.0868 3 C2 -5.5280 1.2580 -1.5580 C.3 1 UNK 0.0101 4 O -3.0030 2.1840 -1.0480 O.2 1 UNK -0.2734 5 C3 -3.1280 0.9870 -0.7760 C.2 1 UNK 0.2410 6 N -2.1110 0.1420 -0.2410 N.am 1 UNK -0.2127 7 N1 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2714 8 C4 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0735 9 C5 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0334 10 C6 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0629 11 C7 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0334 12 C8 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0735 13 H -0.9660 1.3980 0.7940 H 1 UNK 0.0532 @BOND 1 1 7 1 2 2 3 1 3 2 5 1 4 4 5 2 5 5 6 am 6 6 10 1 7 7 12 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 13 1 13 11 12 1 @MOLECULE FDBF01656_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0541 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0149 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0149 7 C6 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0076 8 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2179 9 C7 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0903 10 C8 0.4710 0.6140 0.8540 C.3 1 UNK 0.0371 11 C9 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0637 12 C10 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0371 13 C11 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0903 14 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2646 15 C12 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3068 16 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2548 17 H 1.8460 -1.4150 2.0950 H 1 UNK 0.0329 @BOND 1 1 2 ar 2 1 16 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 17 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 16 1 16 12 13 1 17 14 15 2 18 15 16 am @MOLECULE FDBF01656_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0541 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0149 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0149 7 C6 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0204 8 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2974 9 C7 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0702 10 C8 0.4710 0.6140 0.8540 C.3 1 UNK 0.0357 11 C9 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0675 12 C10 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0357 13 C11 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0702 14 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2646 15 C12 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3068 16 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2545 17 H -2.8870 0.1020 0.3160 H 1 UNK 0.1232 @BOND 1 1 2 ar 2 1 16 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 8 13 1 10 8 17 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 16 1 16 12 13 1 17 14 15 2 18 15 16 am @MOLECULE FDBF01656_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0534 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0149 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0149 7 C6 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0203 8 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2179 9 C7 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0904 10 C8 0.4710 0.6140 0.8540 C.3 1 UNK 0.0374 11 C9 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0670 12 C10 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0374 13 C11 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0904 14 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2789 15 C12 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2073 16 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2648 17 H 4.1060 -1.1170 -1.3060 H 1 UNK 0.1257 @BOND 1 1 2 ar 2 1 16 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 8 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 14 15 2 17 15 17 1 18 15 16 am @MOLECULE FDBF01656_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2789 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2073 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2648 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2179 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0904 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0374 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0670 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0374 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0904 10 C6 1.8690 -1.9760 1.0180 C.3 1 UNK 0.0203 11 C7 3.5270 0.9790 0.0130 C.ar 1 UNK 0.0534 12 C8 3.3760 1.9630 -0.9640 C.ar 1 UNK 0.0149 13 C9 3.7220 3.2850 -0.6830 C.ar 1 UNK 0.0013 14 C10 4.2200 3.6230 0.5760 C.ar 1 UNK 0.0001 15 C11 4.3710 2.6390 1.5530 C.ar 1 UNK 0.0013 16 C12 4.0250 1.3170 1.2720 C.ar 1 UNK 0.0149 17 H 5.1540 -0.8180 -0.9430 H 1 UNK 0.1257 @BOND 1 1 2 2 2 2 17 1 3 2 3 am 4 3 7 1 5 3 11 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 10 1 12 8 9 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01657_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0062 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2179 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0904 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0385 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0775 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0385 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0904 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2733 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2413 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2091 11 C7 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0868 12 C8 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 13 H 1.8460 -1.4150 2.0950 H 1 UNK 0.0329 @BOND 1 1 5 1 2 1 13 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 8 9 2 11 9 11 1 12 9 10 am 13 11 12 1 @MOLECULE FDBF01657_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0218 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2974 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0703 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0371 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0813 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0371 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0703 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2733 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2413 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2087 11 C7 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0868 12 C8 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 13 H -2.8870 0.1020 0.3160 H 1 UNK 0.1232 @BOND 1 1 5 1 2 2 7 1 3 2 13 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 8 9 2 11 9 11 1 12 9 10 am 13 11 12 1 @MOLECULE FDBF01657_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5400 -0.6450 -0.9910 C.3 1 UNK 0.0851 2 C1 6.5520 -1.6150 -1.5830 C.3 1 UNK 0.0101 3 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2751 4 C2 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2224 5 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.3074 6 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2179 7 C3 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0903 8 C4 0.9920 0.3540 0.5350 C.3 1 UNK 0.0368 9 C5 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0595 10 C6 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0368 11 C7 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0903 12 C8 1.8690 -1.9760 1.0180 C.3 1 UNK 0.0197 13 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1493 @BOND 1 1 2 1 2 1 4 1 3 3 4 2 4 4 5 am 5 5 13 1 6 5 9 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 12 1 13 10 11 1 @MOLECULE FDBF01658_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK 0.1621 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2974 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0704 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0396 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.1089 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0396 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0704 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2633 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3201 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.1986 11 O1 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3493 12 C7 2.2260 -2.2690 3.3540 C.3 1 UNK 0.1742 13 H -2.8870 0.1020 0.3160 H 1 UNK 0.1232 @BOND 1 1 5 1 2 1 11 1 3 2 7 1 4 2 13 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 7 1 11 8 9 2 12 9 10 am 13 11 12 1 @MOLECULE FDBF01658_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1630 -1.7820 1.3150 C.3 1 UNK 0.1621 2 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2179 3 C1 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0905 4 C2 0.4710 0.6140 0.8540 C.3 1 UNK 0.0413 5 C3 1.0230 -0.6890 0.2440 C.3 1 UNK 0.1083 6 C4 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0413 7 C5 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0905 8 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2778 9 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2195 10 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2096 11 O1 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3493 12 C7 2.2260 -2.2690 3.3540 C.3 1 UNK 0.1742 13 H 4.1060 -1.1170 -1.3060 H 1 UNK 0.1269 @BOND 1 1 5 1 2 1 11 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 8 9 2 11 9 13 1 12 9 10 am 13 11 12 1 @MOLECULE FDBF01658_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4770 -1.4780 2.1930 O.3 1 UNK -0.3494 2 C 2.5760 -2.4770 3.2030 C.3 1 UNK 0.1742 3 O1 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2652 4 C1 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2995 5 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2978 6 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2179 7 C2 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0904 8 C3 0.9920 0.3540 0.5350 C.3 1 UNK 0.0393 9 C4 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0872 10 C5 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0393 11 C6 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0904 12 C7 1.8690 -1.9760 1.0180 C.3 1 UNK 0.1601 13 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1498 @BOND 1 1 12 1 2 1 2 1 3 3 4 2 4 4 5 am 5 5 13 1 6 5 9 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 12 1 13 10 11 1 @MOLECULE FDBF01659_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK 0.0459 2 C1 1.1630 -1.7820 1.3150 C.3 1 UNK 0.1621 3 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2765 4 C2 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0736 5 C3 0.4710 0.6140 0.8540 C.3 1 UNK 0.0399 6 C4 1.0230 -0.6890 0.2440 C.3 1 UNK 0.1090 7 C5 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0399 8 C6 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0736 9 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2633 10 C7 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3201 11 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.1986 12 O1 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3493 13 C8 2.2260 -2.2690 3.3540 C.3 1 UNK 0.1742 14 H -3.8670 0.2500 -0.4880 H 1 UNK 0.0495 @BOND 1 1 14 1 2 1 3 1 3 2 6 1 4 2 12 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 11 1 11 7 8 1 12 9 10 2 13 10 11 am 14 12 13 1 @MOLECULE FDBF01659_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK 0.0896 2 C1 1.1630 -1.7820 1.3150 C.3 1 UNK 0.1621 3 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2714 4 C2 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0739 5 C3 0.4710 0.6140 0.8540 C.3 1 UNK 0.0399 6 C4 1.0230 -0.6890 0.2440 C.3 1 UNK 0.1082 7 C5 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0399 8 C6 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0739 9 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2778 10 C7 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2195 11 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2096 12 O1 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3493 13 C8 2.2260 -2.2690 3.3540 C.3 1 UNK 0.1742 14 H 4.1060 -1.1170 -1.3060 H 1 UNK 0.1269 @BOND 1 1 3 1 2 2 6 1 3 2 12 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 8 1 11 9 10 2 12 10 14 1 13 10 11 am 14 12 13 1 @MOLECULE FDBF01659_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4770 -1.4780 2.1930 O.3 1 UNK -0.3494 2 C 2.5760 -2.4770 3.2030 C.3 1 UNK 0.1742 3 O1 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2652 4 C1 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2995 5 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2978 6 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2714 7 C2 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0739 8 C3 0.9920 0.3540 0.5350 C.3 1 UNK 0.0378 9 C4 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0871 10 C5 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0378 11 C6 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0739 12 C7 1.8690 -1.9760 1.0180 C.3 1 UNK 0.1601 13 C8 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0896 14 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1498 @BOND 1 1 12 1 2 1 2 1 3 3 4 2 4 4 5 am 5 5 14 1 6 5 9 1 7 6 11 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 11 1 @MOLECULE FDBF01660_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0541 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0149 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0149 7 C6 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0459 8 C7 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0204 9 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2765 10 C8 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0735 11 C9 0.4710 0.6140 0.8540 C.3 1 UNK 0.0360 12 C10 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0676 13 C11 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0360 14 C12 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0735 15 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2646 16 C13 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3068 17 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2545 18 H -3.8670 0.2500 -0.4880 H 1 UNK 0.0495 @BOND 1 1 2 ar 2 1 17 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 18 1 9 7 9 1 10 8 12 1 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 17 1 17 13 14 1 18 15 16 2 19 16 17 am @MOLECULE FDBF01660_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0541 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0149 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0149 7 C6 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0896 8 C7 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0076 9 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2714 10 C8 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0738 11 C9 0.4710 0.6140 0.8540 C.3 1 UNK 0.0356 12 C10 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0636 13 C11 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0356 14 C12 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0738 15 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2646 16 C13 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3068 17 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2548 18 H 1.8460 -1.4150 2.0950 H 1 UNK 0.0329 @BOND 1 1 2 ar 2 1 17 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 8 12 1 10 8 18 1 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 17 1 17 13 14 1 18 15 16 2 19 16 17 am @MOLECULE FDBF01660_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0534 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0149 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0149 7 C6 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0896 8 C7 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0203 9 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2714 10 C8 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0738 11 C9 0.4710 0.6140 0.8540 C.3 1 UNK 0.0359 12 C10 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0669 13 C11 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0359 14 C12 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0738 15 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2789 16 C13 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2073 17 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2648 18 H 4.1060 -1.1170 -1.3060 H 1 UNK 0.1257 @BOND 1 1 2 ar 2 1 17 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 8 12 1 10 9 14 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 17 1 16 13 14 1 17 15 16 2 18 16 18 1 19 16 17 am @MOLECULE FDBF01660_H_4 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2789 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2073 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2648 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2714 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0738 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0359 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0669 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0359 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0738 10 C6 1.8690 -1.9760 1.0180 C.3 1 UNK 0.0203 11 C7 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0896 12 C8 3.5270 0.9790 0.0130 C.ar 1 UNK 0.0534 13 C9 3.3760 1.9630 -0.9640 C.ar 1 UNK 0.0149 14 C10 3.7220 3.2850 -0.6830 C.ar 1 UNK 0.0013 15 C11 4.2200 3.6230 0.5760 C.ar 1 UNK 0.0001 16 C12 4.3710 2.6390 1.5530 C.ar 1 UNK 0.0013 17 C13 4.0250 1.3170 1.2720 C.ar 1 UNK 0.0149 18 H 5.1540 -0.8180 -0.9430 H 1 UNK 0.1257 @BOND 1 1 2 2 2 2 18 1 3 2 3 am 4 3 7 1 5 3 12 1 6 4 9 1 7 4 11 1 8 4 5 1 9 5 6 1 10 6 7 1 11 7 8 1 12 7 10 1 13 8 9 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF01661_H_10 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2633 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.3197 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2050 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2726 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0735 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0334 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0634 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0334 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0735 10 C6 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0721 11 C7 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.0188 12 H 1.8510 -1.6530 0.7260 H 1 UNK 0.0532 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 4 9 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 12 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF01661_H_11 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2652 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2994 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.3002 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2726 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0737 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0354 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0599 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0354 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0737 10 C6 1.8690 -1.9760 1.0180 C.3 1 UNK 0.0197 11 C7 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0721 12 C8 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.0188 13 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1498 @BOND 1 1 2 2 2 2 3 am 3 3 13 1 4 3 7 1 5 4 9 1 6 4 11 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 10 1 12 8 9 1 13 11 12 1 @MOLECULE FDBF01661_H_12 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2633 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.3200 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2014 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2726 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0738 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0371 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0778 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0371 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0738 10 C6 1.8690 -1.9760 1.0180 C.3 1 UNK -0.0062 11 C7 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0721 12 C8 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.0188 13 H 2.3420 -1.5880 1.9320 H 1 UNK 0.0329 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 4 9 1 5 4 11 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 10 1 11 8 9 1 12 10 13 1 13 11 12 1 @MOLECULE FDBF01661_H_13 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7330 -0.2920 -0.6480 C.3 1 UNK 0.0721 2 C1 3.5060 0.3790 0.4880 C.3 1 UNK 0.0188 3 O -3.7000 -2.9400 -0.0310 O.2 1 UNK -0.2652 4 C2 -3.8870 -1.7230 0.0360 C.2 1 UNK 0.2995 5 N -2.8760 -0.7180 -0.0360 N.am 1 UNK -0.2987 6 N1 1.2910 -0.1110 -0.4780 N.3 1 UNK -0.2726 7 C3 0.5660 -0.6480 -1.6390 C.3 1 UNK 0.0738 8 C4 -0.9400 -0.4200 -1.5020 C.3 1 UNK 0.0369 9 C5 -1.4770 -1.0200 -0.2020 C.3 1 UNK 0.0748 10 C6 -0.6600 -0.5160 0.9880 C.3 1 UNK 0.0369 11 C7 0.8370 -0.7420 0.7690 C.3 1 UNK 0.0738 12 H -3.1800 0.3370 0.0380 H 1 UNK 0.1498 @BOND 1 1 6 1 2 1 2 1 3 3 4 2 4 4 5 am 5 5 9 1 6 5 12 1 7 6 7 1 8 6 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01661_H_14 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5240 0.6620 -0.3160 C.3 1 UNK 0.0721 2 C1 4.3560 -0.6170 -0.3170 C.3 1 UNK 0.0188 3 O -3.0030 2.1840 -1.0480 O.2 1 UNK -0.2633 4 C2 -3.1280 0.9870 -0.7760 C.2 1 UNK 0.3197 5 N -2.1110 0.1420 -0.2410 N.am 1 UNK -0.2050 6 N1 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2726 7 C3 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0735 8 C4 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0334 9 C5 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0634 10 C6 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0334 11 C7 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0735 12 H -0.9660 1.3980 0.7940 H 1 UNK 0.0532 @BOND 1 1 6 1 2 1 2 1 3 3 4 2 4 4 5 am 5 5 9 1 6 6 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF01661_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9540 -2.5040 -0.3970 C.3 1 UNK -0.0090 2 O 3.2440 2.1770 1.5440 O.2 1 UNK -0.2633 3 C1 3.2030 1.2090 0.7910 C.2 1 UNK 0.3201 4 N 2.0420 0.6450 0.2860 N.am 1 UNK -0.1994 5 N1 -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2729 6 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0739 7 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0390 8 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.0985 9 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0390 10 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0739 11 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0675 12 H -3.7460 -1.9660 0.1450 H 1 UNK 0.0327 @BOND 1 1 12 1 2 1 11 1 3 2 3 2 4 3 4 am 5 4 8 1 6 5 6 1 7 5 11 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF01661_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK 0.0459 2 C1 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0218 3 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2765 4 C2 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0735 5 C3 0.4710 0.6140 0.8540 C.3 1 UNK 0.0374 6 C4 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0818 7 C5 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0374 8 C6 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0735 9 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2633 10 C7 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3200 11 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2011 12 H -3.8670 0.2500 -0.4880 H 1 UNK 0.0495 @BOND 1 1 12 1 2 1 3 1 3 2 6 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 8 1 11 9 10 2 12 10 11 am @MOLECULE FDBF01661_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK 0.0896 2 C1 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0218 3 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2714 4 C2 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0738 5 C3 0.4710 0.6140 0.8540 C.3 1 UNK 0.0374 6 C4 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0811 7 C5 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0374 8 C6 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0738 9 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2778 10 C7 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2194 11 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2121 12 H 4.1060 -1.1170 -1.3060 H 1 UNK 0.1269 @BOND 1 1 3 1 2 2 6 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 11 1 9 7 8 1 10 9 10 2 11 10 12 1 12 10 11 am @MOLECULE FDBF01661_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1120 0.3110 -0.8360 C.3 1 UNK 0.0188 2 C1 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0721 3 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2726 4 C2 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0739 5 C3 0.4710 0.6140 0.8540 C.3 1 UNK 0.0390 6 C4 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0978 7 C5 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0390 8 C6 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0739 9 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2778 10 C7 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2194 11 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2104 12 H 4.1060 -1.1170 -1.3060 H 1 UNK 0.1269 @BOND 1 1 2 1 2 2 3 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 11 1 9 7 8 1 10 9 10 2 11 10 12 1 12 10 11 am @MOLECULE FDBF01661_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1120 0.3110 -0.8360 C.3 1 UNK -0.0090 2 C1 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0675 3 C2 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0218 4 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2729 5 C3 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0738 6 C4 0.4710 0.6140 0.8540 C.3 1 UNK 0.0374 7 C5 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0818 8 C6 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0374 9 C7 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0738 10 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2633 11 C8 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3200 12 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2011 13 H -5.1820 0.3050 -0.5780 H 1 UNK 0.0327 @BOND 1 1 13 1 2 1 2 1 3 2 4 1 4 3 7 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 12 1 11 8 9 1 12 10 11 2 13 11 12 am @MOLECULE FDBF01661_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1120 0.3110 -0.8360 C.3 1 UNK 0.0188 2 C1 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0721 3 C2 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0218 4 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2726 5 C3 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0738 6 C4 0.4710 0.6140 0.8540 C.3 1 UNK 0.0374 7 C5 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0811 8 C6 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0374 9 C7 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0738 10 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2778 11 C8 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2194 12 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2121 13 H 4.1060 -1.1170 -1.3060 H 1 UNK 0.1269 @BOND 1 1 2 1 2 2 4 1 3 3 7 1 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 12 1 10 8 9 1 11 10 11 2 12 11 13 1 13 11 12 am @MOLECULE FDBF01661_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2652 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2994 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.3002 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2714 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0738 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0354 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0599 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0354 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0738 10 C6 1.8690 -1.9760 1.0180 C.3 1 UNK 0.0197 11 C7 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0896 12 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1498 @BOND 1 1 2 2 2 2 3 am 3 3 12 1 4 3 7 1 5 4 9 1 6 4 11 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 10 1 12 8 9 1 @MOLECULE FDBF01661_H_8 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2633 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.3200 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2014 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2714 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0738 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0371 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0778 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0371 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0738 10 C6 1.8690 -1.9760 1.0180 C.3 1 UNK -0.0062 11 C7 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0896 12 H 2.3420 -1.5880 1.9320 H 1 UNK 0.0329 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 4 9 1 5 4 11 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 10 1 11 8 9 1 12 10 12 1 @MOLECULE FDBF01661_H_9 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2652 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2995 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.2987 4 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2726 5 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0738 6 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0369 7 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0748 8 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0369 9 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0738 10 C6 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0721 11 C7 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.0188 12 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1498 @BOND 1 1 2 2 2 2 3 am 3 3 12 1 4 3 7 1 5 4 9 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF01664_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK 0.0459 2 C1 1.1630 -1.7820 1.3150 C.3 1 UNK 0.1423 3 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2766 4 C2 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0719 5 C3 0.4710 0.6140 0.8540 C.3 1 UNK 0.0199 6 C4 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0324 7 C5 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0199 8 C6 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0719 9 O 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3511 10 C7 2.2260 -2.2690 3.3540 C.3 1 UNK 0.1741 11 H -3.8670 0.2500 -0.4880 H 1 UNK 0.0495 @BOND 1 1 11 1 2 1 3 1 3 2 6 1 4 2 9 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF01664_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK 0.0896 2 C1 1.1630 -1.7820 1.3150 C.3 1 UNK 0.1383 3 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2715 4 C2 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0719 5 C3 0.4710 0.6140 0.8540 C.3 1 UNK 0.0158 6 C4 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0111 7 C5 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0158 8 C6 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0719 9 O 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3514 10 C7 2.2260 -2.2690 3.3540 C.3 1 UNK 0.1741 11 H 2.0220 -0.4950 -0.1730 H 1 UNK 0.0343 @BOND 1 1 3 1 2 2 6 1 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF01664_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1120 0.3110 -0.8360 C.3 1 UNK -0.0090 2 C1 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0675 3 C2 1.1630 -1.7820 1.3150 C.3 1 UNK 0.1423 4 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2730 5 C3 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0722 6 C4 0.4710 0.6140 0.8540 C.3 1 UNK 0.0199 7 C5 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0324 8 C6 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0199 9 C7 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0722 10 O 2.0410 -1.3100 2.3170 O.3 1 UNK -0.3511 11 C8 2.2260 -2.2690 3.3540 C.3 1 UNK 0.1741 12 H -5.1820 0.3050 -0.5780 H 1 UNK 0.0327 @BOND 1 1 12 1 2 1 2 1 3 2 4 1 4 3 7 1 5 3 10 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF01664_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4770 -1.4780 2.1930 O.3 1 UNK -0.3514 2 C 2.5760 -2.4770 3.2030 C.3 1 UNK 0.1741 3 N -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2727 4 C1 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0719 5 C2 0.9920 0.3540 0.5350 C.3 1 UNK 0.0158 6 C3 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0111 7 C4 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0158 8 C5 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0719 9 C6 1.8690 -1.9760 1.0180 C.3 1 UNK 0.1383 10 C7 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0721 11 C8 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.0188 12 H 2.8330 -0.5070 -0.2150 H 1 UNK 0.0343 @BOND 1 1 9 1 2 1 2 1 3 3 8 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 12 1 10 6 9 1 11 7 8 1 12 10 11 1 @MOLECULE FDBF01665_H_10 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7330 -0.2920 -0.6480 C.3 1 UNK 0.0721 2 C1 3.5060 0.3790 0.4880 C.3 1 UNK 0.0188 3 O -3.7000 -2.9400 -0.0310 O.2 1 UNK -0.2751 4 C2 -3.8870 -1.7230 0.0360 C.2 1 UNK 0.2224 5 N -2.8760 -0.7180 -0.0360 N.am 1 UNK -0.3059 6 N1 1.2910 -0.1110 -0.4780 N.3 1 UNK -0.2726 7 C3 0.5660 -0.6480 -1.6390 C.3 1 UNK 0.0738 8 C4 -0.9400 -0.4200 -1.5020 C.3 1 UNK 0.0369 9 C5 -1.4770 -1.0200 -0.2020 C.3 1 UNK 0.0743 10 C6 -0.6600 -0.5160 0.9880 C.3 1 UNK 0.0369 11 C7 0.8370 -0.7420 0.7690 C.3 1 UNK 0.0738 12 C8 -5.3130 -1.1940 0.1650 C.3 1 UNK 0.0851 13 C9 -6.3480 -2.3060 0.2530 C.3 1 UNK 0.0101 14 H -3.1800 0.3370 0.0380 H 1 UNK 0.1494 @BOND 1 1 6 1 2 1 2 1 3 3 4 2 4 4 5 am 5 4 12 1 6 5 9 1 7 5 14 1 8 6 7 1 9 6 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF01665_H_11 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5240 0.6620 -0.3160 C.3 1 UNK 0.0721 2 C1 4.3560 -0.6170 -0.3170 C.3 1 UNK 0.0188 3 C2 -4.4860 0.3180 -0.9720 C.3 1 UNK 0.0868 4 C3 -5.5280 1.2580 -1.5580 C.3 1 UNK 0.0101 5 O -3.0030 2.1840 -1.0480 O.2 1 UNK -0.2734 6 C4 -3.1280 0.9870 -0.7760 C.2 1 UNK 0.2410 7 N -2.1110 0.1420 -0.2410 N.am 1 UNK -0.2127 8 N1 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2726 9 C5 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0735 10 C6 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0334 11 C7 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0629 12 C8 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0334 13 C9 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0735 14 H -0.9660 1.3980 0.7940 H 1 UNK 0.0532 @BOND 1 1 8 1 2 1 2 1 3 3 4 1 4 3 6 1 5 5 6 2 6 6 7 am 7 7 11 1 8 8 13 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 14 1 14 12 13 1 @MOLECULE FDBF01665_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0868 2 C1 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 3 C2 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0459 4 C3 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0218 5 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2765 6 C4 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0735 7 C5 0.4710 0.6140 0.8540 C.3 1 UNK 0.0374 8 C6 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0814 9 C7 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0374 10 C8 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0735 11 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2733 12 C9 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2413 13 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2087 14 H -3.8670 0.2500 -0.4880 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 12 1 3 3 14 1 4 3 5 1 5 4 8 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 11 12 2 14 12 13 am @MOLECULE FDBF01665_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0868 2 C1 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 3 C2 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0896 4 C3 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0062 5 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2714 6 C4 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0738 7 C5 0.4710 0.6140 0.8540 C.3 1 UNK 0.0371 8 C6 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0774 9 C7 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0371 10 C8 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0738 11 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2733 12 C9 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2413 13 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2091 14 H 1.8460 -1.4150 2.0950 H 1 UNK 0.0329 @BOND 1 1 2 1 2 1 12 1 3 3 5 1 4 4 8 1 5 4 14 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 11 12 2 14 12 13 am @MOLECULE FDBF01665_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0868 2 C1 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 3 C2 -4.1120 0.3110 -0.8360 C.3 1 UNK -0.0090 4 C3 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0675 5 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2729 6 C4 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0739 7 C5 0.4710 0.6140 0.8540 C.3 1 UNK 0.0390 8 C6 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0981 9 C7 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0390 10 C8 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0739 11 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2733 12 C9 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2413 13 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2071 14 H -5.1820 0.3050 -0.5780 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 12 1 3 3 14 1 4 3 4 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 11 12 2 14 12 13 am @MOLECULE FDBF01665_H_4 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0868 2 C1 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 3 C2 -4.1120 0.3110 -0.8360 C.3 1 UNK 0.0188 4 C3 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0721 5 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2726 6 C4 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0735 7 C5 0.4710 0.6140 0.8540 C.3 1 UNK 0.0334 8 C6 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0629 9 C7 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0334 10 C8 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0735 11 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2734 12 C9 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2410 13 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2127 14 H 1.1230 -1.4710 1.0110 H 1 UNK 0.0532 @BOND 1 1 2 1 2 1 12 1 3 3 4 1 4 4 5 1 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 13 1 11 8 14 1 12 9 10 1 13 11 12 2 14 12 13 am @MOLECULE FDBF01665_H_5 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0868 2 C1 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 3 C2 -4.1120 0.3110 -0.8360 C.3 1 UNK -0.0090 4 C3 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0675 5 C4 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0218 6 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2729 7 C5 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0738 8 C6 0.4710 0.6140 0.8540 C.3 1 UNK 0.0374 9 C7 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0814 10 C8 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0374 11 C9 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0738 12 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2733 13 C10 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2413 14 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2087 15 H -5.1820 0.3050 -0.5780 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 13 1 3 3 15 1 4 3 4 1 5 4 6 1 6 5 9 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 10 11 1 14 12 13 2 15 13 14 am @MOLECULE FDBF01665_H_6 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0868 2 C1 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 3 C2 -4.1120 0.3110 -0.8360 C.3 1 UNK 0.0188 4 C3 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0721 5 C4 1.1630 -1.7820 1.3150 C.3 1 UNK -0.0062 6 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2726 7 C5 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0738 8 C6 0.4710 0.6140 0.8540 C.3 1 UNK 0.0371 9 C7 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0774 10 C8 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0371 11 C9 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0738 12 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2733 13 C10 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2413 14 N1 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2091 15 H 1.8460 -1.4150 2.0950 H 1 UNK 0.0329 @BOND 1 1 2 1 2 1 13 1 3 3 4 1 4 4 6 1 5 5 9 1 6 5 15 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 10 11 1 14 12 13 2 15 13 14 am @MOLECULE FDBF01665_H_7 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5400 -0.6450 -0.9910 C.3 1 UNK 0.0851 2 C1 6.5520 -1.6150 -1.5830 C.3 1 UNK 0.0101 3 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2751 4 C2 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2224 5 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.3074 6 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2714 7 C3 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0738 8 C4 0.9920 0.3540 0.5350 C.3 1 UNK 0.0354 9 C5 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0594 10 C6 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0354 11 C7 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0738 12 C8 1.8690 -1.9760 1.0180 C.3 1 UNK 0.0197 13 C9 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0896 14 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1493 @BOND 1 1 2 1 2 1 4 1 3 3 4 2 4 4 5 am 5 5 14 1 6 5 9 1 7 6 11 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 11 1 @MOLECULE FDBF01665_H_8 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5400 -0.6450 -0.9910 C.3 1 UNK 0.0851 2 C1 6.5520 -1.6150 -1.5830 C.3 1 UNK 0.0101 3 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2751 4 C2 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2224 5 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.3059 6 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2726 7 C3 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0738 8 C4 0.9920 0.3540 0.5350 C.3 1 UNK 0.0369 9 C5 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0743 10 C6 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0369 11 C7 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0738 12 C8 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0721 13 C9 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.0188 14 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1494 @BOND 1 1 2 1 2 1 4 1 3 3 4 2 4 4 5 am 5 5 14 1 6 5 9 1 7 6 11 1 8 6 12 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF01665_H_9 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5400 -0.6450 -0.9910 C.3 1 UNK 0.0851 2 C1 6.5520 -1.6150 -1.5830 C.3 1 UNK 0.0101 3 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2751 4 C2 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2224 5 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.3074 6 N1 -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2726 7 C3 -0.5130 0.0760 0.5930 C.3 1 UNK 0.0737 8 C4 0.9920 0.3540 0.5350 C.3 1 UNK 0.0354 9 C5 1.8040 -0.8370 -0.0110 C.3 1 UNK 0.0594 10 C6 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0354 11 C7 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0737 12 C8 1.8690 -1.9760 1.0180 C.3 1 UNK 0.0197 13 C9 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0721 14 C10 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.0188 15 H 3.4390 0.6420 -0.0590 H 1 UNK 0.1493 @BOND 1 1 2 1 2 1 4 1 3 3 4 2 4 4 5 am 5 5 15 1 6 5 9 1 7 6 11 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 11 1 15 13 14 1 @MOLECULE FDBF01666_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.1050 -1.2090 -0.8360 S.3 1 UNK -0.1072 2 C -1.3380 -1.1110 -1.1650 C.3 1 UNK 0.0851 3 C1 -0.7570 -0.7940 0.2050 C.3 1 UNK 0.1058 4 O -1.5840 0.2040 0.8150 O.3 1 UNK -0.3484 5 C2 -2.9510 -0.2050 0.6660 C.3 1 UNK 0.1950 6 O1 -3.4200 1.8190 -0.5140 O.3 1 UNK -0.2167 7 C3 -3.8260 1.0330 0.5940 C.3 1 UNK 0.2226 8 H 0.2690 -0.4050 0.1290 H 1 UNK 0.0638 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 7 1 8 6 7 1 @MOLECULE FDBF01667_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.1050 -1.2090 -0.8360 S.3 1 UNK -0.1065 2 C -1.3380 -1.1110 -1.1650 C.3 1 UNK 0.0851 3 C1 -0.7570 -0.7940 0.2050 C.3 1 UNK 0.1058 4 O -1.5840 0.2040 0.8150 O.3 1 UNK -0.3477 5 C2 -2.9510 -0.2050 0.6660 C.3 1 UNK 0.1995 6 H 0.2690 -0.4050 0.1290 H 1 UNK 0.0638 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 6 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF01667_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.1050 -1.2090 -0.8360 S.3 1 UNK -0.1134 2 C -1.3380 -1.1110 -1.1650 C.3 1 UNK 0.0916 3 C1 -0.7570 -0.7940 0.2050 C.3 1 UNK 0.1545 4 O -1.5840 0.2040 0.8150 O.3 1 UNK -0.3487 5 C2 -2.9510 -0.2050 0.6660 C.3 1 UNK 0.1412 6 H -3.5860 0.6920 0.6140 H 1 UNK 0.0748 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF01668_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9080 1.0440 -0.4810 C.3 1 UNK 0.0910 2 C1 -2.5480 2.4720 -0.1270 C.3 1 UNK 0.0230 3 O -0.8970 -0.2530 -1.9880 O.2 1 UNK -0.2526 4 C2 -0.8240 -0.2450 -0.7520 C.2 1 UNK 0.3040 5 N 0.3620 -0.5880 -0.0890 N.am 1 UNK -0.2614 6 C3 0.7770 -0.0520 1.2120 C.3 1 UNK 0.1123 7 C4 2.0580 0.7780 1.0690 C.3 1 UNK 0.0940 8 N1 3.1190 0.0140 0.3940 N.3 1 UNK -0.2686 9 C5 2.6700 -0.4320 -0.9340 C.3 1 UNK 0.0940 10 C6 1.4190 -1.2990 -0.8050 C.3 1 UNK 0.1123 11 C7 4.3370 0.8150 0.2820 C.3 1 UNK 0.0897 12 N2 -1.9280 0.1010 0.0410 N.am 1 UNK -0.2888 13 H -2.2310 -0.4410 0.9490 H 1 UNK 0.1510 @BOND 1 1 2 1 2 1 12 1 3 3 4 2 4 4 5 am 5 4 12 am 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 11 1 12 9 10 1 13 12 13 1 @MOLECULE FDBF01668_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8970 -0.2530 -1.9880 O.2 1 UNK -0.2526 2 C -0.8240 -0.2450 -0.7520 C.2 1 UNK 0.3040 3 N 0.3620 -0.5880 -0.0890 N.am 1 UNK -0.2614 4 C1 0.7770 -0.0520 1.2120 C.3 1 UNK 0.1123 5 C2 2.0580 0.7780 1.0690 C.3 1 UNK 0.0940 6 N1 3.1190 0.0140 0.3940 N.3 1 UNK -0.2686 7 C3 2.6700 -0.4320 -0.9340 C.3 1 UNK 0.0940 8 C4 1.4190 -1.2990 -0.8050 C.3 1 UNK 0.1123 9 C5 4.3370 0.8150 0.2820 C.3 1 UNK 0.0897 10 N2 -1.9280 0.1010 0.0410 N.am 1 UNK -0.2888 11 C6 -2.3300 -0.6190 1.2470 C.3 1 UNK 0.0910 12 C7 -3.3050 -1.7340 0.9290 C.3 1 UNK 0.0230 13 H -2.6680 0.8130 -0.3530 H 1 UNK 0.1510 @BOND 1 1 2 2 2 2 3 am 3 2 10 am 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 9 1 10 7 8 1 11 10 13 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF01669_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8970 -0.2530 -1.9880 O.2 1 UNK -0.2510 2 C -0.8240 -0.2450 -0.7520 C.2 1 UNK 0.3198 3 N 0.3620 -0.5880 -0.0890 N.am 1 UNK -0.2602 4 C1 0.7770 -0.0520 1.2120 C.3 1 UNK 0.1123 5 C2 2.0580 0.7780 1.0690 C.3 1 UNK 0.0940 6 N1 3.1190 0.0140 0.3940 N.3 1 UNK -0.2686 7 C3 2.6700 -0.4320 -0.9340 C.3 1 UNK 0.0940 8 C4 1.4190 -1.2990 -0.8050 C.3 1 UNK 0.1123 9 C5 4.3370 0.8150 0.2820 C.3 1 UNK 0.0897 10 N2 -1.9280 0.1010 0.0410 N.am 1 UNK -0.2168 11 H -2.6680 0.8130 -0.3530 H 1 UNK 0.1744 @BOND 1 1 2 2 2 2 3 am 3 2 10 am 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 9 1 10 7 8 1 11 10 11 1 @MOLECULE FDBF01669_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8970 -0.2530 -1.9880 O.2 1 UNK -0.2510 2 C -0.8240 -0.2450 -0.7520 C.2 1 UNK 0.3198 3 N 0.3620 -0.5880 -0.0890 N.am 1 UNK -0.2602 4 C1 0.7770 -0.0520 1.2120 C.3 1 UNK 0.1123 5 C2 2.0580 0.7780 1.0690 C.3 1 UNK 0.0940 6 N1 3.1190 0.0140 0.3940 N.3 1 UNK -0.2686 7 C3 2.6700 -0.4320 -0.9340 C.3 1 UNK 0.0940 8 C4 1.4190 -1.2990 -0.8050 C.3 1 UNK 0.1123 9 C5 4.3370 0.8150 0.2820 C.3 1 UNK 0.0897 10 N2 -1.9280 0.1010 0.0410 N.am 1 UNK -0.2168 11 H -2.2310 -0.4410 0.9490 H 1 UNK 0.1744 @BOND 1 1 2 2 2 2 3 am 3 2 10 am 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 9 1 10 7 8 1 11 10 11 1 @MOLECULE FDBF01670_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.7170 -0.9250 1.9200 F 1 UNK -0.2048 2 C -0.1410 -0.2910 0.8880 C.ar 1 UNK 0.1321 3 C1 -0.9120 0.2190 -0.1560 C.ar 1 UNK -0.0175 4 C2 -0.2960 0.8760 -1.2220 C.ar 1 UNK -0.0064 5 C3 1.0910 1.0220 -1.2430 C.ar 1 UNK -0.0042 6 C4 1.8620 0.5110 -0.1990 C.ar 1 UNK -0.0096 7 C5 1.2460 -0.1450 0.8660 C.ar 1 UNK 0.0253 8 C6 3.3450 0.6680 -0.2220 C.3 1 UNK 0.1257 9 C7 3.9070 1.4790 0.9630 C.3 1 UNK 0.0166 10 O 5.4350 -0.5390 -0.3100 O.co2 1 UNK -0.2453 11 C8 4.0830 -0.6750 -0.2760 C.2 1 UNK 0.3683 12 O1 3.5300 -1.7670 -0.2790 O.co2 1 UNK -0.2453 13 H -2.0060 0.1060 -0.1420 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 13 1 6 4 5 ar 7 5 6 ar 8 6 8 1 9 6 7 ar 10 8 11 1 11 8 9 1 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01671_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8200 1.2730 0.0740 C.ar 1 UNK 0.0203 2 C1 -3.3530 1.8710 -1.0650 C.ar 1 UNK 0.0016 3 C2 -3.0070 3.1830 -1.3880 C.ar 1 UNK 0.0000 4 C3 -2.1290 3.8940 -0.5700 C.ar 1 UNK 0.0000 5 C4 -1.5960 3.2920 0.5700 C.ar 1 UNK 0.0000 6 C5 -1.9420 1.9800 0.8920 C.ar 1 UNK 0.0016 7 O -4.2840 -1.7120 1.2970 O.2 1 UNK -0.3584 8 N -4.2350 -0.3280 1.1840 N.ar 1 UNK -0.0780 9 C6 -3.1760 -0.0820 0.4070 C.ar 1 UNK 0.1148 10 C7 -2.5550 -1.2550 0.0250 C.ar 1 UNK 0.0089 11 C8 -3.2600 -2.2560 0.5900 C.ar 1 UNK 0.1470 12 C9 -3.1670 -3.7220 0.6050 C.3 1 UNK 0.0747 13 H -1.6660 -1.3950 -0.6080 H 1 UNK 0.0674 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 13 1 13 10 11 ar 14 11 12 1 @MOLECULE FDBF01673_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3020 -1.8570 -0.1170 O.3 1 UNK -0.5054 2 O1 -4.3730 0.3260 -1.5000 O.3 1 UNK -0.4345 3 C -3.5070 -0.2360 -0.6130 C.ar 1 UNK 0.1794 4 C1 -2.2750 -0.7780 -0.9170 C.ar 1 UNK 0.0767 5 C2 -1.5350 -1.3060 0.1360 C.ar 1 UNK 0.1369 6 C3 -2.0190 -1.2900 1.4500 C.ar 1 UNK 0.0399 7 C4 -3.2710 -0.7360 1.7300 C.ar 1 UNK 0.0433 8 C5 -3.9920 -0.2160 0.6750 C.ar 1 UNK 0.1766 9 O2 -5.2210 0.3610 0.7550 O.3 1 UNK -0.4346 10 C6 -5.4570 0.7020 -0.6260 C.3 1 UNK 0.4294 11 H 0.2690 -1.4420 -0.9610 H 1 UNK 0.2922 @BOND 1 1 11 1 2 1 5 1 3 2 10 1 4 2 3 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 1 12 9 10 1 @MOLECULE FDBF01674_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4190 0.9970 -0.4320 C.3 1 UNK -0.0250 2 N -4.2150 0.6990 -0.8380 N.3 1 UNK -0.2715 3 C1 -2.8400 1.1320 -1.1310 C.3 1 UNK 0.0718 4 C2 -1.8410 0.5240 -0.1320 C.3 1 UNK 0.0118 5 C3 -2.2350 0.8740 1.3060 C.3 1 UNK 0.0025 6 C4 -3.6890 0.4950 1.5690 C.3 1 UNK 0.0174 7 C5 -4.6200 1.0970 0.5170 C.3 1 UNK 0.0721 8 C6 -5.1440 1.2400 -1.8290 C.3 1 UNK 0.0896 9 H 0.3080 0.5170 0.2390 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 9 1 3 2 8 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF01674_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4310 -1.3240 -1.2020 C.3 1 UNK -0.0249 2 N 3.6670 -3.1820 -0.3810 N.3 1 UNK -0.2181 3 C1 2.2560 -2.9710 -0.7020 C.3 1 UNK 0.0883 4 C2 1.9250 -1.4790 -0.8950 C.3 1 UNK 0.0133 5 C3 2.3480 -0.6680 0.3570 C.3 1 UNK 0.0026 6 C4 3.8090 -0.9860 0.7280 C.3 1 UNK 0.0188 7 C5 4.0390 -2.4900 0.8510 C.3 1 UNK 0.0887 8 H -0.1390 -1.7390 -0.3580 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 8 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01674_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4310 -1.3240 -1.2020 C.3 1 UNK 0.0012 2 N 3.6670 -3.1820 -0.3810 N.3 1 UNK -0.2181 3 C1 2.2560 -2.9710 -0.7020 C.3 1 UNK 0.0883 4 C2 1.9250 -1.4790 -0.8950 C.3 1 UNK 0.0135 5 C3 2.3480 -0.6680 0.3570 C.3 1 UNK -0.0196 6 C4 3.8090 -0.9860 0.7280 C.3 1 UNK 0.0146 7 C5 4.0390 -2.4900 0.8510 C.3 1 UNK 0.0884 8 H 2.2070 0.4180 0.2510 H 1 UNK 0.0316 @BOND 1 1 4 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 5 8 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01675_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4310 -1.3240 -1.2020 C.3 1 UNK 0.1805 2 O -0.3020 -1.8570 -0.1170 O.3 1 UNK -0.4798 3 O1 -4.3730 0.3260 -1.5000 O.3 1 UNK -0.4345 4 C1 -3.5070 -0.2360 -0.6130 C.ar 1 UNK 0.1794 5 C2 -2.2750 -0.7780 -0.9170 C.ar 1 UNK 0.0770 6 C3 -1.5350 -1.3060 0.1360 C.ar 1 UNK 0.1413 7 C4 -2.0190 -1.2900 1.4500 C.ar 1 UNK 0.0402 8 C5 -3.2710 -0.7360 1.7300 C.ar 1 UNK 0.0433 9 C6 -3.9920 -0.2160 0.6750 C.ar 1 UNK 0.1766 10 O2 -5.2210 0.3610 0.7550 O.3 1 UNK -0.4346 11 C7 -5.4570 0.7020 -0.6260 C.3 1 UNK 0.4294 12 H 1.5030 -1.4350 -0.9820 H 1 UNK 0.0811 @BOND 1 1 12 1 2 1 2 1 3 2 6 1 4 3 11 1 5 3 4 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 1 13 10 11 1 @MOLECULE FDBF01676_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4310 -1.3240 -1.2020 C.3 1 UNK 0.1385 2 O -0.3020 -1.8570 -0.1170 O.3 1 UNK -0.3819 3 N 3.6670 -3.1820 -0.3810 N.3 1 UNK -0.2180 4 C1 2.2560 -2.9710 -0.7020 C.3 1 UNK 0.0911 5 C2 1.9250 -1.4790 -0.8950 C.3 1 UNK 0.0468 6 C3 2.3480 -0.6680 0.3570 C.3 1 UNK 0.0054 7 C4 3.8090 -0.9860 0.7280 C.3 1 UNK 0.0189 8 C5 4.0390 -2.4900 0.8510 C.3 1 UNK 0.0887 9 H -1.2890 -1.4160 0.0860 H 1 UNK 0.2104 @BOND 1 1 5 1 2 1 2 1 3 2 9 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01676_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4310 -1.3240 -1.2020 C.3 1 UNK 0.1831 2 O -0.3020 -1.8570 -0.1170 O.3 1 UNK -0.2204 3 N 3.6670 -3.1820 -0.3810 N.3 1 UNK -0.2180 4 C1 2.2560 -2.9710 -0.7020 C.3 1 UNK 0.0910 5 C2 1.9250 -1.4790 -0.8950 C.3 1 UNK 0.0465 6 C3 2.3480 -0.6680 0.3570 C.3 1 UNK -0.0171 7 C4 3.8090 -0.9860 0.7280 C.3 1 UNK 0.0147 8 C5 4.0390 -2.4900 0.8510 C.3 1 UNK 0.0884 9 H 2.2070 0.4180 0.2510 H 1 UNK 0.0317 @BOND 1 1 5 1 2 1 2 1 3 3 4 1 4 3 8 1 5 4 5 1 6 5 6 1 7 6 9 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01677_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4310 -1.3240 -1.2020 C.3 1 UNK 0.2064 2 O -0.3020 -1.8570 -0.1170 O.3 1 UNK -0.4753 3 N 3.6670 -3.1820 -0.3810 N.3 1 UNK -0.2179 4 C1 2.2560 -2.9710 -0.7020 C.3 1 UNK 0.0921 5 C2 1.9250 -1.4790 -0.8950 C.3 1 UNK 0.0573 6 C3 2.3480 -0.6680 0.3570 C.3 1 UNK -0.0160 7 C4 3.8090 -0.9860 0.7280 C.3 1 UNK 0.0148 8 C5 4.0390 -2.4900 0.8510 C.3 1 UNK 0.0884 9 O1 -4.3730 0.3260 -1.5000 O.3 1 UNK -0.4345 10 C6 -3.5070 -0.2360 -0.6130 C.ar 1 UNK 0.1794 11 C7 -2.2750 -0.7780 -0.9170 C.ar 1 UNK 0.0770 12 C8 -1.5350 -1.3060 0.1360 C.ar 1 UNK 0.1418 13 C9 -2.0190 -1.2900 1.4500 C.ar 1 UNK 0.0402 14 C10 -3.2710 -0.7360 1.7300 C.ar 1 UNK 0.0433 15 C11 -3.9920 -0.2160 0.6750 C.ar 1 UNK 0.1766 16 O2 -5.2210 0.3610 0.7550 O.3 1 UNK -0.4346 17 C12 -5.4570 0.7020 -0.6260 C.3 1 UNK 0.4294 18 H 2.2070 0.4180 0.2510 H 1 UNK 0.0318 @BOND 1 1 5 1 2 1 2 1 3 2 12 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 18 1 9 6 7 1 10 7 8 1 11 9 17 1 12 9 10 1 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 1 20 16 17 1 @MOLECULE FDBF01678_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4310 -1.3240 -1.2020 C.3 1 UNK 0.1388 2 O -0.3020 -1.8570 -0.1170 O.3 1 UNK -0.3819 3 F 1.6250 4.9030 -0.1870 F 1 UNK -0.2042 4 C1 1.7970 3.5810 -0.0580 C.ar 1 UNK 0.1401 5 C2 1.6050 2.9700 1.1820 C.ar 1 UNK 0.0293 6 C3 1.7840 1.5940 1.3160 C.ar 1 UNK -0.0020 7 C4 2.1530 0.8330 0.2110 C.ar 1 UNK -0.0222 8 C5 2.3450 1.4370 -1.0280 C.ar 1 UNK -0.0020 9 C6 2.1670 2.8140 -1.1630 C.ar 1 UNK 0.0293 10 N 3.6670 -3.1820 -0.3810 N.3 1 UNK -0.2179 11 C7 2.2560 -2.9710 -0.7020 C.3 1 UNK 0.0915 12 C8 1.9250 -1.4790 -0.8950 C.3 1 UNK 0.0508 13 C9 2.3480 -0.6680 0.3570 C.3 1 UNK 0.0276 14 C10 3.8090 -0.9860 0.7280 C.3 1 UNK 0.0233 15 C11 4.0390 -2.4900 0.8510 C.3 1 UNK 0.0890 16 H -1.2890 -1.4160 0.0860 H 1 UNK 0.2104 @BOND 1 1 12 1 2 1 2 1 3 2 16 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 13 1 11 8 9 ar 12 10 11 1 13 10 15 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF01679_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3730 0.3260 -1.5000 O.3 1 UNK -0.4347 2 C -3.5070 -0.2360 -0.6130 C.ar 1 UNK 0.1758 3 C1 -2.2750 -0.7780 -0.9170 C.ar 1 UNK 0.0319 4 C2 -1.5350 -1.3060 0.1360 C.ar 1 UNK -0.0418 5 C3 -2.0190 -1.2900 1.4500 C.ar 1 UNK -0.0050 6 C4 -3.2710 -0.7360 1.7300 C.ar 1 UNK 0.0396 7 C5 -3.9920 -0.2160 0.6750 C.ar 1 UNK 0.1764 8 O1 -5.2210 0.3610 0.7550 O.3 1 UNK -0.4346 9 C6 -5.4570 0.7020 -0.6260 C.3 1 UNK 0.4294 10 H -0.5480 -1.7470 -0.0660 H 1 UNK 0.0631 @BOND 1 1 9 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 1 11 8 9 1 @MOLECULE FDBF01681_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P -1.5980 0.2310 -0.0010 P.3 1 UNK 0.1408 2 O -1.4920 1.2380 -1.2620 O.2 1 UNK -0.4581 3 O1 -1.4800 1.2280 1.2660 O.3 1 UNK -0.3558 4 O2 -2.8070 -0.6580 0.0010 O.3 1 UNK -0.3558 5 Cl -0.0050 -1.6490 1.4640 Cl 1 UNK -0.0964 6 C -0.0030 -0.6230 -0.0100 C.3 1 UNK 0.1603 7 Cl1 -0.0490 -1.7070 -1.4380 Cl 1 UNK -0.0964 8 H 0.9710 -0.1120 -0.0120 H 1 UNK 0.0713 @BOND 1 1 2 2 2 1 6 1 3 1 4 1 4 1 3 1 5 5 6 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF01682_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.8920 1.1500 0.4930 N.pl3 1 UNK -0.1281 2 C 4.6090 0.6110 0.2650 C.ar 1 UNK 0.0891 3 C1 4.3970 -0.7620 0.3860 C.ar 1 UNK 0.0183 4 C2 3.1290 -1.2950 0.1580 C.ar 1 UNK 0.0078 5 C3 2.0990 -0.4430 -0.1850 C.ar 1 UNK 0.0757 6 C4 2.2830 0.9190 -0.3110 C.ar 1 UNK 0.0078 7 C5 3.5520 1.4520 -0.0840 C.ar 1 UNK 0.0183 8 O -0.2190 -0.1100 -0.1050 O.3 1 UNK -0.4500 9 C6 0.7490 -1.0110 -0.4290 C.2 1 UNK 0.3409 10 O1 0.5640 -2.1380 -0.8610 O.2 1 UNK -0.2449 11 C7 -1.5610 -0.5390 -0.2940 C.3 1 UNK 0.1839 12 H -2.2380 0.2750 0.0030 H 1 UNK 0.0812 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 11 1 11 9 10 2 12 11 12 1 @MOLECULE FDBF01682_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3670 0.9310 -0.1990 O.3 1 UNK -0.4413 2 C -0.7560 2.1460 -0.0520 C.2 1 UNK 0.3413 3 O1 -1.3660 3.2170 0.0650 O.2 1 UNK -0.2449 4 C1 -2.7990 0.9240 -0.2150 C.3 1 UNK 0.2560 5 N 4.8800 1.6680 -0.0610 N.pl3 1 UNK -0.1287 6 C2 3.4720 1.7780 -0.0530 C.ar 1 UNK 0.0813 7 C3 2.6810 0.7340 0.4270 C.ar 1 UNK -0.0280 8 C4 1.2910 0.8550 0.4280 C.ar 1 UNK -0.0006 9 C5 0.6930 2.0200 -0.0520 C.ar 1 UNK 0.0751 10 C6 1.4830 3.0630 -0.5330 C.ar 1 UNK 0.0078 11 C7 2.8730 2.9420 -0.5330 C.ar 1 UNK 0.0176 12 H 3.1370 -0.1910 0.8090 H 1 UNK 0.0644 @BOND 1 1 4 1 2 1 2 1 3 2 9 1 4 2 3 2 5 5 6 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01682_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6680 -0.0650 0.1070 O.3 1 UNK -0.4413 2 C 1.7730 -1.1000 0.1190 C.2 1 UNK 0.3413 3 O1 2.0960 -2.2940 0.1680 O.2 1 UNK -0.2449 4 C1 4.0570 -0.4100 0.1560 C.3 1 UNK 0.2560 5 N -3.5620 0.7630 -0.0860 N.pl3 1 UNK -0.2653 6 C2 -2.2540 0.3060 -0.0370 C.ar 1 UNK 0.0611 7 C3 -1.1740 1.2080 -0.0380 C.ar 1 UNK 0.0160 8 C4 0.1420 0.7490 0.0130 C.ar 1 UNK 0.0077 9 C5 0.4010 -0.6210 0.0650 C.ar 1 UNK 0.0757 10 C6 -0.6560 -1.5310 0.0670 C.ar 1 UNK 0.0077 11 C7 -1.9720 -1.0710 0.0160 C.ar 1 UNK 0.0160 12 H -4.4400 0.1020 -0.0860 H 1 UNK 0.1700 @BOND 1 1 2 1 2 1 4 1 3 2 9 1 4 2 3 2 5 5 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01682_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2550 -0.2140 -0.2870 C.2 1 UNK 0.3409 2 O 6.6350 0.9400 -0.1630 O.2 1 UNK -0.2449 3 O1 7.0870 -1.2110 -0.6190 O.3 1 UNK -0.4500 4 C1 4.7950 -0.5320 -0.0600 C.ar 1 UNK 0.0757 5 C2 4.3420 -1.8490 -0.1780 C.ar 1 UNK 0.0078 6 C3 2.9970 -2.1520 0.0460 C.ar 1 UNK 0.0183 7 C4 2.1000 -1.1360 0.3860 C.ar 1 UNK 0.0891 8 C5 2.5460 0.1840 0.4900 C.ar 1 UNK 0.0183 9 C6 3.8920 0.4840 0.2690 C.ar 1 UNK 0.0078 10 N 0.8040 -1.4310 0.6140 N.pl3 1 UNK -0.1281 11 C7 8.4470 -0.7770 -0.7700 C.3 1 UNK 0.1839 12 H 8.8970 -0.5860 0.2150 H 1 UNK 0.0812 @BOND 1 1 3 1 2 1 2 2 3 1 4 1 4 3 11 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar 12 11 12 1 @MOLECULE FDBF01682_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8830 0.3290 -0.0630 O.3 1 UNK -0.4413 2 C 0.2170 -0.1480 -0.7090 C.2 1 UNK 0.3407 3 O1 0.2520 -1.1220 -1.4450 O.2 1 UNK -0.2449 4 C1 -2.0920 -0.3870 -0.2790 C.3 1 UNK 0.2560 5 N 4.7430 3.0830 0.4750 N.pl3 1 UNK -0.1281 6 C2 3.6230 2.2760 0.1810 C.ar 1 UNK 0.0885 7 C3 3.7940 0.9210 -0.0990 C.ar 1 UNK 0.0099 8 C4 2.6870 0.1240 -0.3900 C.ar 1 UNK -0.0375 9 C5 1.4090 0.6820 -0.4010 C.ar 1 UNK 0.0680 10 C6 1.2380 2.0380 -0.1210 C.ar 1 UNK 0.0072 11 C7 2.3450 2.8350 0.1700 C.ar 1 UNK 0.0182 12 H 2.8380 -0.9440 -0.6090 H 1 UNK 0.0632 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 9 1 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01683_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4970 0.5860 0.1160 C.3 1 UNK 0.1566 2 O -0.2190 -0.1100 -0.1050 O.3 1 UNK -0.4495 3 C1 0.7490 -1.0110 -0.4290 C.2 1 UNK 0.2951 4 O1 0.5640 -2.1380 -0.8610 O.2 1 UNK -0.2546 5 C2 -1.5610 -0.5390 -0.2940 C.3 1 UNK 0.2286 6 N -3.8930 0.1940 -0.0790 N.3 1 UNK -0.1273 7 H 1.7490 -0.5900 -0.2480 H 1 UNK 0.1512 @BOND 1 1 5 1 2 1 6 1 3 2 3 1 4 2 5 1 5 3 4 2 6 3 7 1 @MOLECULE FDBF01683_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4970 0.5860 0.1160 C.3 1 UNK 0.1316 2 O -0.2190 -0.1100 -0.1050 O.3 1 UNK -0.4394 3 C1 0.7490 -1.0110 -0.4290 C.2 1 UNK 0.4182 4 O1 0.5640 -2.1380 -0.8610 O.2 1 UNK -0.2375 5 C2 -1.5610 -0.5390 -0.2940 C.3 1 UNK 0.2274 6 N -3.8930 0.1940 -0.0790 N.3 1 UNK -0.2417 7 H -4.1280 -0.7000 0.5170 H 1 UNK 0.1415 @BOND 1 1 5 1 2 1 6 1 3 2 3 1 4 2 5 1 5 3 4 2 6 6 7 1 @MOLECULE FDBF01683_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7090 -0.5520 -0.2780 C.3 1 UNK 0.1316 2 N 5.1240 -0.2740 -0.5190 N.3 1 UNK -0.2417 3 O 1.5220 0.4060 -0.1370 O.3 1 UNK -0.4394 4 C1 0.6490 1.4500 -0.1770 C.2 1 UNK 0.4182 5 O1 0.9370 2.6180 -0.3840 O.2 1 UNK -0.2375 6 C2 2.8890 0.7250 -0.3590 C.3 1 UNK 0.2274 7 H 5.5940 0.1380 0.3870 H 1 UNK 0.1415 @BOND 1 1 2 1 2 1 6 1 3 2 7 1 4 3 6 1 5 3 4 1 6 4 5 2 @MOLECULE FDBF01683_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1630 -0.6630 0.2310 C.3 1 UNK 0.1484 2 N 4.1920 0.2560 -0.2360 N.3 1 UNK -0.1278 3 O 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4474 4 C1 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.4178 5 O1 0.2990 -2.4250 -2.3670 O.2 1 UNK -0.2376 6 C2 2.1410 -0.9860 -0.8620 C.3 1 UNK 0.1673 7 H 1.6350 -0.0950 -1.2630 H 1 UNK 0.0794 @BOND 1 1 6 1 2 1 2 1 3 3 4 1 4 3 6 1 5 4 5 2 6 6 7 1 @MOLECULE FDBF01684_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.8920 1.1500 0.4930 N.pl3 1 UNK -0.1281 2 C 4.6090 0.6110 0.2650 C.ar 1 UNK 0.0891 3 C1 4.3970 -0.7620 0.3860 C.ar 1 UNK 0.0183 4 C2 3.1290 -1.2950 0.1580 C.ar 1 UNK 0.0078 5 C3 2.0990 -0.4430 -0.1850 C.ar 1 UNK 0.0757 6 C4 2.2830 0.9190 -0.3110 C.ar 1 UNK 0.0078 7 C5 3.5520 1.4520 -0.0840 C.ar 1 UNK 0.0183 8 C6 -2.4970 0.5860 0.1160 C.3 1 UNK 0.0213 9 O -0.2190 -0.1100 -0.1050 O.3 1 UNK -0.4458 10 C7 0.7490 -1.0110 -0.4290 C.2 1 UNK 0.3412 11 O1 0.5640 -2.1380 -0.8610 O.2 1 UNK -0.2449 12 C8 -1.5610 -0.5390 -0.2940 C.3 1 UNK 0.2043 13 H -3.5470 0.2910 -0.0300 H 1 UNK 0.0350 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 8 12 1 10 8 13 1 11 9 10 1 12 9 12 1 13 10 11 2 @MOLECULE FDBF01684_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2790 -0.5080 -0.3850 C.3 1 UNK 0.0513 2 O -1.3670 0.9310 -0.1990 O.3 1 UNK -0.4454 3 C1 -0.7560 2.1460 -0.0520 C.2 1 UNK 0.3412 4 O1 -1.3660 3.2170 0.0650 O.2 1 UNK -0.2449 5 C2 -2.7990 0.9240 -0.2150 C.3 1 UNK 0.2089 6 N 4.8800 1.6680 -0.0610 N.pl3 1 UNK -0.1287 7 C3 3.4720 1.7780 -0.0530 C.ar 1 UNK 0.0813 8 C4 2.6810 0.7340 0.4270 C.ar 1 UNK -0.0280 9 C5 1.2910 0.8550 0.4280 C.ar 1 UNK -0.0006 10 C6 0.6930 2.0200 -0.0520 C.ar 1 UNK 0.0751 11 C7 1.4830 3.0630 -0.5330 C.ar 1 UNK 0.0078 12 C8 2.8730 2.9420 -0.5330 C.ar 1 UNK 0.0176 13 H 3.1370 -0.1910 0.8090 H 1 UNK 0.0644 @BOND 1 1 5 1 2 2 5 1 3 2 3 1 4 3 10 1 5 3 4 2 6 6 7 1 7 7 12 ar 8 7 8 ar 9 8 9 ar 10 8 13 1 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01684_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6680 -0.0650 0.1070 O.3 1 UNK -0.4454 2 C 1.7730 -1.1000 0.1190 C.2 1 UNK 0.3412 3 O1 2.0960 -2.2940 0.1680 O.2 1 UNK -0.2449 4 C1 4.0570 -0.4100 0.1560 C.3 1 UNK 0.2089 5 N -3.5620 0.7630 -0.0860 N.pl3 1 UNK -0.2653 6 C2 -2.2540 0.3060 -0.0370 C.ar 1 UNK 0.0611 7 C3 -1.1740 1.2080 -0.0380 C.ar 1 UNK 0.0160 8 C4 0.1420 0.7490 0.0130 C.ar 1 UNK 0.0077 9 C5 0.4010 -0.6210 0.0650 C.ar 1 UNK 0.0757 10 C6 -0.6560 -1.5310 0.0670 C.ar 1 UNK 0.0077 11 C7 -1.9720 -1.0710 0.0160 C.ar 1 UNK 0.0160 12 C8 4.8790 0.8680 0.1340 C.3 1 UNK 0.0513 13 H -4.4400 0.1020 -0.0860 H 1 UNK 0.1700 @BOND 1 1 2 1 2 1 4 1 3 2 9 1 4 2 3 2 5 4 12 1 6 5 13 1 7 5 6 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01684_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8830 0.3290 -0.0630 O.3 1 UNK -0.4454 2 C 0.2170 -0.1480 -0.7090 C.2 1 UNK 0.3406 3 O1 0.2520 -1.1220 -1.4450 O.2 1 UNK -0.2449 4 C1 -2.0920 -0.3870 -0.2790 C.3 1 UNK 0.2089 5 N 4.7430 3.0830 0.4750 N.pl3 1 UNK -0.1281 6 C2 3.6230 2.2760 0.1810 C.ar 1 UNK 0.0885 7 C3 3.7940 0.9210 -0.0990 C.ar 1 UNK 0.0099 8 C4 2.6870 0.1240 -0.3900 C.ar 1 UNK -0.0375 9 C5 1.4090 0.6820 -0.4010 C.ar 1 UNK 0.0680 10 C6 1.2380 2.0380 -0.1210 C.ar 1 UNK 0.0072 11 C7 2.3450 2.8350 0.1700 C.ar 1 UNK 0.0182 12 C8 -3.2040 0.2830 0.5140 C.3 1 UNK 0.0513 13 H 2.8380 -0.9440 -0.6090 H 1 UNK 0.0632 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 9 1 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01685_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3070 0.3500 0.1110 C.3 1 UNK 0.0027 2 C1 -0.9210 0.4120 -0.5450 C.3 1 UNK 0.1715 3 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.2441 4 C2 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.3799 5 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.2441 6 C3 1.4040 0.5690 0.0300 C.3 1 UNK 0.1080 7 N 0.0430 0.9260 0.4170 N.3 1 UNK -0.2071 8 H -3.1020 -0.0440 -0.5400 H 1 UNK 0.0332 @BOND 1 1 2 1 2 1 8 1 3 2 4 1 4 2 7 1 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF01685_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3070 0.3500 0.1110 C.3 1 UNK 0.0309 2 C1 -0.9210 0.4120 -0.5450 C.3 1 UNK 0.1755 3 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.2441 4 C2 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.3802 5 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.2441 6 C3 1.4040 0.5690 0.0300 C.3 1 UNK 0.0635 7 N 0.0430 0.9260 0.4170 N.3 1 UNK -0.2130 8 H 1.5450 -0.4720 0.3580 H 1 UNK 0.0510 @BOND 1 1 2 1 2 2 4 1 3 2 7 1 4 3 4 ar 5 4 5 ar 6 6 8 1 7 6 7 1 @MOLECULE FDBF01686_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4180 -0.2000 -0.7980 C.3 1 UNK -0.0244 2 C1 -2.3070 0.3500 0.1110 C.3 1 UNK 0.0244 3 C2 -0.9210 0.4120 -0.5450 C.3 1 UNK 0.1754 4 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.2441 5 C3 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.3802 6 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.2441 7 C4 1.4040 0.5690 0.0300 C.3 1 UNK 0.1080 8 N 0.0430 0.9260 0.4170 N.3 1 UNK -0.2068 9 H -4.3990 -0.2970 -0.3110 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 3 5 1 5 3 8 1 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF01686_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4180 -0.2000 -0.7980 C.3 1 UNK 0.0021 2 C1 -2.3070 0.3500 0.1110 C.3 1 UNK 0.0289 3 C2 -0.9210 0.4120 -0.5450 C.3 1 UNK 0.1754 4 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.2441 5 C3 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.3802 6 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.2441 7 C4 1.4040 0.5690 0.0300 C.3 1 UNK 0.0635 8 N 0.0430 0.9260 0.4170 N.3 1 UNK -0.2130 9 H 1.5450 -0.4720 0.3580 H 1 UNK 0.0510 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 3 8 1 5 4 5 ar 6 5 6 ar 7 7 9 1 8 7 8 1 @MOLECULE FDBF01687_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3070 0.3500 0.1110 C.3 1 UNK 0.0027 2 C1 -0.9210 0.4120 -0.5450 C.3 1 UNK 0.1715 3 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.2441 4 C2 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.3799 5 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.2441 6 C3 2.4230 1.5070 0.6860 C.3 1 UNK 0.0203 7 C4 1.4040 0.5690 0.0300 C.3 1 UNK 0.0893 8 N 0.0430 0.9260 0.4170 N.3 1 UNK -0.2086 9 H -3.1020 -0.0440 -0.5400 H 1 UNK 0.0332 @BOND 1 1 2 1 2 1 9 1 3 2 4 1 4 2 8 1 5 3 4 ar 6 4 5 ar 7 6 7 1 8 7 8 1 @MOLECULE FDBF01687_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3070 0.3500 0.1110 C.3 1 UNK 0.0309 2 C1 -0.9210 0.4120 -0.5450 C.3 1 UNK 0.1758 3 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.2441 4 C2 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.3803 5 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.2441 6 C3 2.4230 1.5070 0.6860 C.3 1 UNK -0.0075 7 C4 1.4040 0.5690 0.0300 C.3 1 UNK 0.0848 8 N 0.0430 0.9260 0.4170 N.3 1 UNK -0.2087 9 H 2.2820 2.5520 0.3730 H 1 UNK 0.0327 @BOND 1 1 2 1 2 2 4 1 3 2 8 1 4 3 4 ar 5 4 5 ar 6 6 7 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF01687_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3070 0.3500 0.1110 C.3 1 UNK 0.0309 2 C1 -0.9210 0.4120 -0.5450 C.3 1 UNK 0.1754 3 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.2441 4 C2 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.3802 5 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.2441 6 C3 2.4230 1.5070 0.6860 C.3 1 UNK 0.0142 7 C4 1.4040 0.5690 0.0300 C.3 1 UNK 0.0515 8 N 0.0430 0.9260 0.4170 N.3 1 UNK -0.2141 9 H 1.5450 -0.4720 0.3580 H 1 UNK 0.0499 @BOND 1 1 2 1 2 2 4 1 3 2 8 1 4 3 4 ar 5 4 5 ar 6 6 7 1 7 7 9 1 8 7 8 1 @MOLECULE FDBF01691_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3740 -0.7340 -0.9770 C.3 1 UNK 0.0820 2 N 1.5380 0.3940 -0.6370 N.ar 1 UNK -0.3133 3 C1 0.2010 0.4110 -0.3250 C.ar 1 UNK 0.0829 4 C2 -0.7830 -0.5880 -0.2270 C.ar 1 UNK 0.0351 5 C3 -2.0680 -0.1320 0.1290 C.ar 1 UNK 0.0843 6 N1 -2.3430 1.1680 0.3610 N.ar 1 UNK -0.2261 7 C4 -1.3740 2.1140 0.2600 C.ar 1 UNK 0.1889 8 N2 -1.6920 3.4620 0.5080 N.pl3 1 UNK -0.1055 9 C5 -0.0750 1.7530 -0.0870 C.ar 1 UNK 0.1334 10 N3 1.0500 2.5260 -0.2470 N.ar 1 UNK -0.2210 11 C6 1.9990 1.6790 -0.5770 C.ar 1 UNK 0.1783 12 C7 -3.0680 -1.0930 0.2360 C.ar 1 UNK 0.0192 13 C8 -2.8140 -2.4500 0.0020 C.ar 1 UNK 0.0015 14 C9 -1.5370 -2.8780 -0.3490 C.ar 1 UNK 0.0001 15 C10 -0.5090 -1.9490 -0.4670 C.ar 1 UNK 0.0030 16 H 2.8570 -1.2070 -0.1090 H 1 UNK 0.0571 @BOND 1 1 2 1 2 1 16 1 3 2 11 ar 4 2 3 ar 5 3 4 ar 6 3 9 ar 7 4 15 ar 8 4 5 ar 9 5 12 ar 10 5 6 ar 11 6 7 ar 12 7 9 ar 13 7 8 1 14 9 10 ar 15 10 11 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF01692_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2010 -1.1810 0.2440 C.ar 1 UNK 0.0116 2 C1 2.1270 -1.5370 -1.1020 C.ar 1 UNK -0.0017 3 C2 2.6930 -2.7350 -1.5390 C.ar 1 UNK -0.0002 4 C3 3.3330 -3.5760 -0.6290 C.ar 1 UNK -0.0000 5 C4 3.4060 -3.2200 0.7180 C.ar 1 UNK -0.0002 6 C5 2.8400 -2.0220 1.1540 C.ar 1 UNK -0.0017 7 O 2.2980 0.5150 1.9020 O.3 1 UNK -0.2140 8 C6 1.5810 0.1300 0.7220 C.3 1 UNK 0.2158 9 O1 -0.6060 -0.5510 0.0810 O.3 1 UNK -0.4427 10 C7 0.1230 -0.0800 1.1370 C.2 1 UNK 0.3450 11 O2 -0.3140 0.1400 2.2600 O.2 1 UNK -0.2474 12 C8 -1.9900 -0.7970 0.3470 C.3 1 UNK 0.2557 13 H 1.6370 0.9800 0.0270 H 1 UNK 0.0798 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 13 1 10 8 10 1 11 9 12 1 12 9 10 1 13 10 11 2 @MOLECULE FDBF01692_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2640 0.2440 0.9010 O.3 1 UNK -0.4782 2 C 0.6360 -0.7410 0.8090 C.2 1 UNK 0.3490 3 O1 0.5080 -1.7290 0.1010 O.2 1 UNK -0.2471 4 C1 1.8590 -0.5460 1.6570 C.3 1 UNK 0.2717 5 O2 2.0690 -1.6920 2.4880 O.3 1 UNK -0.2061 6 C2 3.0750 -0.2970 0.7700 C.ar 1 UNK 0.0186 7 C3 3.6130 0.9890 0.6790 C.ar 1 UNK -0.0013 8 C4 4.7250 1.2240 -0.1340 C.ar 1 UNK -0.0002 9 C5 5.3000 0.1740 -0.8540 C.ar 1 UNK -0.0000 10 C6 4.7620 -1.1130 -0.7620 C.ar 1 UNK -0.0002 11 C7 3.6500 -1.3480 0.0500 C.ar 1 UNK -0.0013 12 H -1.1530 0.0680 0.2770 H 1 UNK 0.2952 @BOND 1 1 12 1 2 1 2 1 3 2 3 2 4 2 4 1 5 4 6 1 6 4 5 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01692_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1080 0.6050 1.3570 O.3 1 UNK -0.4511 2 C -1.3430 0.2280 1.8030 C.2 1 UNK 0.3518 3 O1 -1.6710 0.1160 2.9790 O.2 1 UNK -0.2469 4 C1 0.8580 0.8850 2.3750 C.3 1 UNK 0.1836 5 O2 -3.5730 -0.3110 1.1640 O.3 1 UNK -0.2061 6 C2 -2.2770 -0.0310 0.6180 C.3 1 UNK 0.2719 7 C3 -2.4260 1.2240 -0.2360 C.ar 1 UNK 0.0186 8 C4 -3.4360 2.1130 0.0620 C.ar 1 UNK -0.0013 9 C5 -3.5720 3.2610 -0.7190 C.ar 1 UNK -0.0002 10 C6 -2.6950 3.4910 -1.7790 C.ar 1 UNK -0.0000 11 C7 -1.6820 2.5740 -2.0580 C.ar 1 UNK -0.0002 12 C8 -1.5460 1.4260 -1.2770 C.ar 1 UNK -0.0013 13 H 1.8670 0.6520 2.0030 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 4 1 3 2 6 1 4 2 3 2 5 4 13 1 6 5 6 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01693_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.7870 0.0740 2.0030 O.3 1 UNK -0.2157 2 C 8.5590 -0.3700 0.6600 C.3 1 UNK 0.2289 3 O1 6.7310 1.1600 0.5510 O.3 1 UNK -0.4509 4 C1 7.8280 0.7200 -0.0760 C.2 1 UNK 0.3435 5 O2 8.2130 1.1460 -1.1550 O.2 1 UNK -0.2476 6 N 3.5250 0.7460 0.0650 N.4 1 UNK 0.3927 7 C2 3.4830 2.1380 0.5490 C.3 1 UNK -0.0506 8 C3 2.7560 2.8960 -0.5790 C.3 1 UNK -0.0222 9 C4 3.0370 2.0660 -1.8440 C.3 1 UNK -0.0222 10 C5 3.9160 0.9010 -1.3490 C.3 1 UNK -0.0506 11 C6 5.3830 1.3650 -1.4920 C.3 1 UNK 0.0233 12 C7 5.9590 2.0750 -0.2410 C.3 1 UNK 0.1649 13 C8 4.8980 2.7510 0.6590 C.3 1 UNK 0.0233 14 C9 4.4010 -0.1510 0.8410 C.3 1 UNK -0.0729 15 C10 3.8180 -1.5700 0.7320 C.3 1 UNK -0.0244 16 C11 2.3720 -1.3790 0.2470 C.3 1 UNK -0.0244 17 C12 2.1810 0.1440 0.1400 C.3 1 UNK -0.0729 18 H 9.5190 -0.6020 0.1760 H 1 UNK 0.0780 @BOND 1 1 2 1 2 2 4 1 3 2 18 1 4 3 12 1 5 3 4 1 6 4 5 2 7 6 10 1 8 6 17 1 9 6 7 1 10 6 14 1 11 7 8 1 12 7 13 1 13 8 9 1 14 9 10 1 15 10 11 1 16 11 12 1 17 12 13 1 18 14 15 1 19 15 16 1 20 16 17 1 @MOLECULE FDBF01693_H_2 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.7870 0.0740 2.0030 O.3 1 UNK -0.2157 2 C 8.5590 -0.3700 0.6600 C.3 1 UNK 0.2289 3 O1 6.7310 1.1600 0.5510 O.3 1 UNK -0.4509 4 C1 7.8280 0.7200 -0.0760 C.2 1 UNK 0.3435 5 O2 8.2130 1.1460 -1.1550 O.2 1 UNK -0.2476 6 N 3.5250 0.7460 0.0650 N.4 1 UNK 0.3927 7 C2 3.4830 2.1380 0.5490 C.3 1 UNK -0.0506 8 C3 2.7560 2.8960 -0.5790 C.3 1 UNK -0.0222 9 C4 3.0370 2.0660 -1.8440 C.3 1 UNK -0.0222 10 C5 3.9160 0.9010 -1.3490 C.3 1 UNK -0.0506 11 C6 5.3830 1.3650 -1.4920 C.3 1 UNK 0.0233 12 C7 5.9590 2.0750 -0.2410 C.3 1 UNK 0.1649 13 C8 4.8980 2.7510 0.6590 C.3 1 UNK 0.0233 14 C9 4.4010 -0.1510 0.8410 C.3 1 UNK -0.0729 15 C10 3.8180 -1.5700 0.7320 C.3 1 UNK -0.0244 16 C11 2.3720 -1.3790 0.2470 C.3 1 UNK -0.0244 17 C12 2.1810 0.1440 0.1400 C.3 1 UNK -0.0729 18 H 7.9230 -1.2680 0.6690 H 1 UNK 0.0780 @BOND 1 1 2 1 2 2 4 1 3 2 18 1 4 3 12 1 5 3 4 1 6 4 5 2 7 6 10 1 8 6 17 1 9 6 7 1 10 6 14 1 11 7 8 1 12 7 13 1 13 8 9 1 14 9 10 1 15 10 11 1 16 11 12 1 17 12 13 1 18 14 15 1 19 15 16 1 20 16 17 1 @MOLECULE FDBF01693_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7050 -1.1890 0.0950 C.3 1 UNK -0.0508 2 N -3.8770 -0.2690 -1.0460 N.4 1 UNK 0.3899 3 C1 -3.7210 1.0610 -0.4230 C.3 1 UNK -0.0508 4 C2 -4.5580 0.9580 0.8680 C.3 1 UNK -0.0222 5 C3 -4.5560 -0.5440 1.2070 C.3 1 UNK -0.0222 6 C4 -2.2600 1.3120 0.0170 C.3 1 UNK 0.0233 7 C5 -1.4250 0.0140 0.0870 C.3 1 UNK 0.1649 8 C6 -2.2460 -1.1900 0.6090 C.3 1 UNK 0.0233 9 C7 -2.9560 -0.5240 -2.1670 C.3 1 UNK -0.0957 10 C8 -5.2360 -0.4020 -1.5960 C.3 1 UNK -0.0957 11 O -0.2640 0.2440 0.9010 O.3 1 UNK -0.4509 12 C9 0.6360 -0.7410 0.8090 C.2 1 UNK 0.3435 13 O1 0.5080 -1.7290 0.1010 O.2 1 UNK -0.2476 14 C10 1.8590 -0.5460 1.6570 C.3 1 UNK 0.2289 15 O2 2.0690 -1.6920 2.4880 O.3 1 UNK -0.2157 16 H 2.7360 -0.3660 1.0180 H 1 UNK 0.0780 @BOND 1 1 2 1 2 1 8 1 3 1 5 1 4 2 9 1 5 2 10 1 6 2 3 1 7 3 6 1 8 3 4 1 9 4 5 1 10 6 7 1 11 7 8 1 12 7 11 1 13 11 12 1 14 12 13 2 15 12 14 1 16 14 16 1 17 14 15 1 @MOLECULE FDBF01694_H_10 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2853 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 12 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 13 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 14 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3348 15 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0408 16 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0697 17 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0229 18 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0595 19 C14 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0802 20 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 2 2 2 2 16 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 18 1 10 8 9 ar 11 9 10 ar 12 11 13 1 13 11 15 1 14 11 12 1 15 14 15 ar 16 14 18 ar 17 14 19 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 19 20 1 @MOLECULE FDBF01694_H_11 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2629 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2300 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 C7 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 12 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3259 13 C8 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0805 14 C9 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0734 15 C10 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0232 16 C11 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0601 17 C12 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1061 18 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 14 1 3 2 3 am 4 3 18 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 16 1 11 8 9 ar 12 9 10 ar 13 11 17 1 14 12 13 ar 15 12 16 ar 16 12 17 1 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF01694_H_12 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 C7 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0018 12 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3263 13 C8 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0805 14 C9 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0753 15 C10 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0233 16 C11 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0601 17 C12 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1015 18 H -3.2900 2.5830 0.7610 H 1 UNK 0.0332 @BOND 1 1 2 2 2 2 14 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 16 1 10 8 9 ar 11 9 10 ar 12 11 18 1 13 11 17 1 14 12 13 ar 15 12 16 ar 16 12 17 1 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF01694_H_13 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2850 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 C7 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 12 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3339 13 C8 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0188 14 C9 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0659 15 C10 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0226 16 C11 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0596 17 C12 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1055 18 H 1.0600 2.5260 0.5160 H 1 UNK 0.0817 @BOND 1 1 2 2 2 2 14 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 16 1 10 8 9 ar 11 9 10 ar 12 11 17 1 13 12 13 ar 14 12 16 ar 15 12 17 1 16 13 14 ar 17 13 18 1 18 14 15 ar 19 15 16 ar @MOLECULE FDBF01694_H_14 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2851 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0153 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 C7 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 12 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3264 13 C8 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0799 14 C9 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0675 15 C10 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0233 16 C11 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0522 17 C12 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1061 18 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0646 @BOND 1 1 2 2 2 2 14 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 16 1 10 8 9 ar 11 9 10 ar 12 11 17 1 13 12 13 ar 14 12 16 ar 15 12 17 1 16 13 14 ar 17 14 15 ar 18 15 18 1 19 15 16 ar @MOLECULE FDBF01694_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7660 4.3470 0.0360 C.ar 1 UNK -0.0083 2 C1 3.7480 5.6650 -0.4300 C.ar 1 UNK -0.0006 3 C2 4.9040 6.4500 -0.4160 C.ar 1 UNK -0.0000 4 C3 6.1010 5.9170 0.0690 C.ar 1 UNK -0.0000 5 C4 6.1340 4.6000 0.5320 C.ar 1 UNK -0.0000 6 C5 4.9720 3.8240 0.5130 C.ar 1 UNK -0.0006 7 N 2.6190 -0.7780 -0.0750 N.4 1 UNK 0.3875 8 C6 1.5870 -0.0210 0.6590 C.3 1 UNK -0.0688 9 C7 1.2860 1.3370 -0.0070 C.3 1 UNK -0.0009 10 C8 2.5310 2.1840 -0.0160 C.2 1 UNK -0.0561 11 C9 3.8230 1.4130 -0.0630 C.3 1 UNK -0.0009 12 C10 3.6010 0.0670 -0.7820 C.3 1 UNK -0.0688 13 C11 2.4910 3.5260 0.0150 C.2 1 UNK -0.0531 14 C12 1.9570 -1.6410 -1.0650 C.3 1 UNK -0.0958 15 C13 3.3340 -1.6320 0.8840 C.3 1 UNK -0.0958 16 H 1.5330 4.0660 0.0270 H 1 UNK 0.0624 @BOND 1 1 2 ar 2 1 13 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 7 12 1 10 7 8 1 11 7 15 1 12 8 9 1 13 9 10 1 14 10 11 1 15 10 13 2 16 11 12 1 17 13 16 1 @MOLECULE FDBF01694_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0157 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3519 12 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0770 13 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0750 14 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0231 15 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0568 16 H -1.1410 1.3740 1.2150 H 1 UNK 0.1660 @BOND 1 1 2 2 2 2 13 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 15 1 10 8 9 ar 11 9 10 ar 12 11 12 ar 13 11 15 ar 14 11 16 1 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01694_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2629 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2300 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3239 12 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0805 13 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0734 14 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0232 15 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0601 16 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1305 17 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 13 1 3 2 3 am 4 3 17 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 15 1 11 8 9 ar 12 9 10 ar 13 11 12 ar 14 11 15 ar 15 11 16 1 16 12 13 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF01694_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2850 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3319 12 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0189 13 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0659 14 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0226 15 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0596 16 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1298 17 H 1.0600 2.5260 0.5160 H 1 UNK 0.0817 @BOND 1 1 2 2 2 2 13 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 15 1 10 8 9 ar 11 9 10 ar 12 11 12 ar 13 11 15 ar 14 11 16 1 15 12 13 ar 16 12 17 1 17 13 14 ar 18 14 15 ar @MOLECULE FDBF01694_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2851 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0153 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3244 12 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0800 13 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0675 14 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0233 15 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0522 16 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1305 17 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0646 @BOND 1 1 2 2 2 2 13 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 15 1 10 8 9 ar 11 9 10 ar 12 11 12 ar 13 11 15 ar 14 11 16 1 15 12 13 ar 16 13 14 ar 17 14 17 1 18 14 15 ar @MOLECULE FDBF01694_H_6 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3303 12 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0802 13 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0753 14 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0233 15 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0598 16 C11 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0805 17 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 2 2 2 2 13 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 15 1 10 8 9 ar 11 9 10 ar 12 11 12 ar 13 11 15 ar 14 11 16 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 16 17 1 @MOLECULE FDBF01694_H_7 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2853 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0157 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0383 12 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 13 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 14 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3563 15 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0377 16 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0695 17 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0227 18 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0565 19 H -1.1410 1.3740 1.2150 H 1 UNK 0.1656 @BOND 1 1 2 2 2 2 16 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 18 1 10 8 9 ar 11 9 10 ar 12 11 13 1 13 11 15 1 14 11 12 1 15 14 15 ar 16 14 18 ar 17 14 19 1 18 15 16 ar 19 16 17 ar 20 17 18 ar @MOLECULE FDBF01694_H_8 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2625 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2301 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 12 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 13 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 14 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3285 15 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0411 16 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0678 17 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0229 18 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0598 19 C14 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1301 20 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 16 1 3 2 3 am 4 3 20 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 18 1 11 8 9 ar 12 9 10 ar 13 11 13 1 14 11 15 1 15 11 12 1 16 14 15 ar 17 14 18 ar 18 14 19 1 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF01694_H_9 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2847 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0153 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0385 12 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0062 13 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0062 14 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3290 15 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0406 16 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0619 17 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0236 18 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0519 19 C14 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1301 20 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0646 @BOND 1 1 2 2 2 2 16 1 3 2 3 am 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 18 1 10 8 9 ar 11 9 10 ar 12 11 13 1 13 11 15 1 14 11 12 1 15 14 15 ar 16 14 18 ar 17 14 19 1 18 15 16 ar 19 16 17 ar 20 17 20 1 21 17 18 ar @MOLECULE FDBF01695_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.6190 -0.7780 -0.0750 N.4 1 UNK 0.3875 2 C 1.5870 -0.0210 0.6590 C.3 1 UNK -0.0688 3 C1 1.2860 1.3370 -0.0070 C.3 1 UNK -0.0009 4 C2 2.5310 2.1840 -0.0160 C.2 1 UNK -0.0567 5 C3 3.8230 1.4130 -0.0630 C.3 1 UNK -0.0009 6 C4 3.6010 0.0670 -0.7820 C.3 1 UNK -0.0688 7 C5 2.4910 3.5260 0.0150 C.2 1 UNK -0.0615 8 C6 1.9570 -1.6410 -1.0650 C.3 1 UNK -0.0958 9 C7 3.3340 -1.6320 0.8840 C.3 1 UNK -0.0958 10 H 3.4160 4.1220 0.0310 H 1 UNK 0.0618 @BOND 1 1 8 1 2 1 6 1 3 1 2 1 4 1 9 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 7 2 9 5 6 1 10 7 10 1 @MOLECULE FDBF01695_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3530 -0.6900 0.2410 N.3 1 UNK -0.2771 2 C 2.7690 -0.1720 -1.0740 C.3 1 UNK 0.0762 3 C1 4.2920 -0.1040 -1.2810 C.3 1 UNK 0.0394 4 C2 5.0230 0.0220 0.0240 C.2 1 UNK -0.0415 5 C3 4.6550 -1.0060 1.0630 C.3 1 UNK 0.0394 6 C4 3.3010 -1.6730 0.7680 C.3 1 UNK 0.0762 7 C5 5.9010 1.0050 0.2720 C.2 1 UNK -0.0090 8 C6 0.9950 -1.2220 0.1890 C.3 1 UNK 0.0353 9 C7 0.9980 -2.4290 -0.7600 C.3 1 UNK 0.0127 10 H 0.2700 -0.4460 -0.0990 H 1 UNK 0.0484 @BOND 1 1 2 1 2 1 8 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 2 7 4 5 1 8 5 6 1 9 8 9 1 10 8 10 1 @MOLECULE FDBF01701_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4410 -1.6400 -0.7530 O.2 1 UNK -0.2673 2 C -4.2240 -0.7450 -0.4350 C.ar 1 UNK 0.2585 3 N -5.5810 -0.9340 -0.1630 N.ar 1 UNK -0.2843 4 C1 -6.1090 -2.2910 -0.3390 C.3 1 UNK 0.1102 5 C2 -7.4620 -2.5340 0.3030 C.3 1 UNK 0.0251 6 C3 -8.4040 -1.4140 -0.0860 C.3 1 UNK 0.0099 7 C4 -7.8600 -0.1050 0.4480 C.3 1 UNK 0.0641 8 C5 -6.3970 0.1440 0.1300 C.ar 1 UNK 0.1220 9 N1 -5.9810 1.3680 0.2110 N.ar 1 UNK -0.2368 10 C6 -4.6490 1.6170 -0.0180 C.ar 1 UNK 0.0609 11 C7 -3.7440 0.6690 -0.3310 C.ar 1 UNK 0.0433 12 C8 -4.2880 3.0700 0.1460 C.3 1 UNK 0.0519 13 C9 -2.2890 0.8900 -0.6260 C.3 1 UNK 0.0062 14 H -1.6890 0.8290 0.2940 H 1 UNK 0.0363 @BOND 1 1 2 2 2 2 11 ar 3 2 3 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 12 1 14 11 13 1 15 13 14 1 @MOLECULE FDBF01702_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 F 9.1910 -1.7830 0.1490 F 1 UNK -0.2041 2 C 7.9450 -1.2910 0.1240 C.ar 1 UNK 0.1433 3 C1 7.7230 -0.0170 -0.4100 C.ar 1 UNK 0.0698 4 C2 6.4040 0.4270 -0.4020 C.ar 1 UNK 0.1787 5 O 5.9520 1.6240 -0.8660 O.2 1 UNK -0.3536 6 N 4.5770 1.7000 -0.6870 N.ar 1 UNK -0.0814 7 C3 4.2410 0.5440 -0.1180 C.ar 1 UNK 0.1003 8 C4 5.3370 -0.3050 0.0910 C.ar 1 UNK 0.0540 9 C5 5.5750 -1.5810 0.6230 C.ar 1 UNK 0.0067 10 C6 6.8930 -2.0600 0.6320 C.ar 1 UNK 0.0299 11 N1 -0.0460 1.0190 0.3340 N.3 1 UNK -0.2766 12 C7 0.4230 0.0150 -0.6320 C.3 1 UNK 0.0722 13 C8 1.8840 0.2590 -1.0170 C.3 1 UNK 0.0234 14 C9 2.7920 0.2810 0.2240 C.3 1 UNK 0.0464 15 C10 2.2360 1.2730 1.2590 C.3 1 UNK 0.0234 16 C11 0.7620 0.9920 1.5610 C.3 1 UNK 0.0722 17 C12 -1.4590 0.8060 0.6470 C.3 1 UNK 0.0459 18 H -2.0590 0.8670 -0.2730 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 5 ar 6 4 8 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 14 1 11 8 9 ar 12 9 10 ar 13 11 12 1 14 11 17 1 15 11 16 1 16 12 13 1 17 13 14 1 18 14 15 1 19 15 16 1 20 17 18 1 @MOLECULE FDBF01703_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4410 -1.6400 -0.7530 O.2 1 UNK -0.2673 2 C -4.2240 -0.7450 -0.4350 C.ar 1 UNK 0.2588 3 N -5.5810 -0.9340 -0.1630 N.ar 1 UNK -0.2843 4 C1 -6.1090 -2.2910 -0.3390 C.3 1 UNK 0.1102 5 C2 -7.4620 -2.5340 0.3030 C.3 1 UNK 0.0251 6 C3 -8.4040 -1.4140 -0.0860 C.3 1 UNK 0.0099 7 C4 -7.8600 -0.1050 0.4480 C.3 1 UNK 0.0641 8 C5 -6.3970 0.1440 0.1300 C.ar 1 UNK 0.1220 9 N1 -5.9810 1.3680 0.2110 N.ar 1 UNK -0.2368 10 C6 -4.6490 1.6170 -0.0180 C.ar 1 UNK 0.0612 11 C7 -3.7440 0.6690 -0.3310 C.ar 1 UNK 0.0472 12 C8 -4.2880 3.0700 0.1460 C.3 1 UNK 0.0520 13 C9 -1.4590 0.8060 0.6470 C.3 1 UNK -0.0215 14 C10 -2.2890 0.8900 -0.6260 C.3 1 UNK 0.0279 15 H -0.3960 0.9660 0.4110 H 1 UNK 0.0316 @BOND 1 1 2 2 2 2 11 ar 3 2 3 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 12 1 14 11 14 1 15 13 14 1 16 13 15 1 @MOLECULE FDBF01705_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 F 9.1910 -1.7830 0.1490 F 1 UNK -0.2041 2 C 7.9450 -1.2910 0.1240 C.ar 1 UNK 0.1433 3 C1 7.7230 -0.0170 -0.4100 C.ar 1 UNK 0.0698 4 C2 6.4040 0.4270 -0.4020 C.ar 1 UNK 0.1784 5 O 5.9520 1.6240 -0.8660 O.2 1 UNK -0.3539 6 N 4.5770 1.7000 -0.6870 N.ar 1 UNK -0.0854 7 C3 4.2410 0.5440 -0.1180 C.ar 1 UNK 0.0784 8 C4 5.3370 -0.3050 0.0910 C.ar 1 UNK 0.0502 9 C5 5.5750 -1.5810 0.6230 C.ar 1 UNK 0.0064 10 C6 6.8930 -2.0600 0.6320 C.ar 1 UNK 0.0299 11 H 3.1870 0.3530 0.1310 H 1 UNK 0.0870 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 5 ar 6 4 8 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01706_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4410 -1.6400 -0.7530 O.2 1 UNK -0.2676 2 C -4.2240 -0.7450 -0.4350 C.ar 1 UNK 0.2550 3 N -5.5810 -0.9340 -0.1630 N.ar 1 UNK -0.2846 4 C1 -6.1090 -2.2910 -0.3390 C.3 1 UNK 0.1102 5 C2 -7.4620 -2.5340 0.3030 C.3 1 UNK 0.0251 6 C3 -8.4040 -1.4140 -0.0860 C.3 1 UNK 0.0099 7 C4 -7.8600 -0.1050 0.4480 C.3 1 UNK 0.0641 8 C5 -6.3970 0.1440 0.1300 C.ar 1 UNK 0.1220 9 N1 -5.9810 1.3680 0.2110 N.ar 1 UNK -0.2371 10 C6 -4.6490 1.6170 -0.0180 C.ar 1 UNK 0.0574 11 C7 -3.7440 0.6690 -0.3310 C.ar 1 UNK 0.0250 12 C8 -4.2880 3.0700 0.1460 C.3 1 UNK 0.0516 13 H -2.6780 0.8310 -0.5470 H 1 UNK 0.0690 @BOND 1 1 2 2 2 2 11 ar 3 2 3 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 12 1 14 11 13 1 @MOLECULE FDBF01709_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8200 1.3790 -0.9460 C.2 1 UNK -0.0177 2 C1 -2.7750 1.3480 -0.0040 C.2 1 UNK -0.0560 3 C2 -0.8320 2.5010 -1.0790 C.3 1 UNK 0.0983 4 N 0.5430 2.0240 -0.9390 N.3 1 UNK -0.2665 5 C3 1.4850 3.1360 -1.0730 C.3 1 UNK 0.0899 6 C4 0.7240 1.3520 0.3460 C.3 1 UNK 0.0899 7 H -3.5230 0.5500 0.1160 H 1 UNK 0.0621 @BOND 1 1 3 1 2 1 2 2 3 2 7 1 4 3 4 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF01709_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4020 2.8070 -0.9130 C.3 1 UNK 0.0987 2 N -0.9060 2.1680 -0.8190 N.3 1 UNK -0.2718 3 C1 -1.9740 3.1640 -0.9180 C.3 1 UNK 0.0896 4 C2 -1.0240 1.4190 0.4340 C.3 1 UNK 0.0463 5 C3 1.5120 1.8050 -0.8140 C.2 1 UNK -0.0088 6 C4 2.4550 1.8370 0.1380 C.2 1 UNK -0.0035 7 H -1.9850 0.8890 0.5080 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 1 5 4 7 1 6 5 6 2 @MOLECULE FDBF01711_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8200 1.3790 -0.9460 C.2 1 UNK -0.0088 2 C1 -2.7750 1.3480 -0.0040 C.2 1 UNK -0.0032 3 C2 -0.8320 2.5010 -1.0790 C.3 1 UNK 0.0987 4 N 0.5430 2.0240 -0.9390 N.3 1 UNK -0.2718 5 C3 1.4850 3.1360 -1.0730 C.3 1 UNK 0.0896 6 C4 0.7240 1.3520 0.3460 C.3 1 UNK 0.0463 7 C5 -3.7760 0.2790 0.1560 C.ar 1 UNK -0.0003 8 C6 -3.5370 -0.9650 -0.4060 C.ar 1 UNK -0.0000 9 C7 -4.4850 -1.9770 -0.2540 C.ar 1 UNK -0.0000 10 C8 -5.6600 -1.7320 0.4570 C.ar 1 UNK -0.0000 11 C9 -5.8860 -0.4740 1.0160 C.ar 1 UNK -0.0000 12 C10 -4.9390 0.5380 0.8650 C.ar 1 UNK -0.0000 13 H 1.7380 0.9440 0.4620 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 2 2 3 2 7 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 13 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01714_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7950 0.8680 -0.0130 C.ar 1 UNK -0.0451 2 C1 5.0540 -0.1030 -0.9800 C.ar 1 UNK -0.0081 3 C2 6.2030 -0.8890 -0.8900 C.ar 1 UNK 0.0074 4 C3 7.0930 -0.7040 0.1680 C.ar 1 UNK 0.0974 5 C4 6.8340 0.2680 1.1350 C.ar 1 UNK 0.0074 6 C5 5.6850 1.0540 1.0450 C.ar 1 UNK -0.0081 7 N 9.1990 -1.3610 1.3070 N.pl3 1 UNK 0.2047 8 C6 8.2910 -1.5220 0.2630 C.2 1 UNK 0.4766 9 N1 8.5360 -2.4390 -0.6570 N.pl3 1 UNK 0.2047 10 H 3.8900 1.4890 -0.0860 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 1 @MOLECULE FDBF01715_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5270 1.0160 -0.7470 C.3 1 UNK 0.1805 2 O -3.6640 1.6310 -0.1580 O.3 1 UNK -0.4799 3 C1 -4.7940 0.8630 -0.0440 C.ar 1 UNK 0.1381 4 C2 -5.6900 1.0920 0.9990 C.ar 1 UNK 0.0371 5 C3 -6.8410 0.3120 1.1140 C.ar 1 UNK 0.0111 6 C4 -7.0950 -0.6970 0.1850 C.ar 1 UNK 0.0977 7 C5 -6.1980 -0.9260 -0.8590 C.ar 1 UNK 0.0111 8 C6 -5.0480 -0.1460 -0.9740 C.ar 1 UNK 0.0371 9 N -8.5760 -2.5250 -0.6090 N.pl3 1 UNK 0.2047 10 C7 -8.2950 -1.5100 0.3040 C.2 1 UNK 0.4766 11 N1 -9.1450 -1.2890 1.2910 N.pl3 1 UNK 0.2047 12 H -1.6180 1.4750 -0.3300 H 1 UNK 0.0811 @BOND 1 1 12 1 2 1 2 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 10 1 10 7 8 ar 11 9 10 2 12 10 11 1 @MOLECULE FDBF01716_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5270 1.0160 -0.7470 C.3 1 UNK 0.2009 2 C1 -4.7940 0.8630 -0.0440 C.ar 1 UNK 0.1385 3 C2 -5.6900 1.0920 0.9990 C.ar 1 UNK 0.0372 4 C3 -6.8410 0.3120 1.1140 C.ar 1 UNK 0.0111 5 C4 -7.0950 -0.6970 0.1850 C.ar 1 UNK 0.0977 6 C5 -6.1980 -0.9260 -0.8590 C.ar 1 UNK 0.0111 7 C6 -5.0480 -0.1460 -0.9740 C.ar 1 UNK 0.0372 8 C7 -1.2700 1.6510 -0.1710 C.3 1 UNK 0.0211 9 O -3.6640 1.6310 -0.1580 O.3 1 UNK -0.4758 10 N -8.5760 -2.5250 -0.6090 N.pl3 1 UNK 0.2047 11 C8 -8.2950 -1.5100 0.3040 C.2 1 UNK 0.4766 12 N1 -9.1450 -1.2890 1.2910 N.pl3 1 UNK 0.2047 13 H -0.3580 1.2000 -0.5880 H 1 UNK 0.0350 @BOND 1 1 8 1 2 1 9 1 3 2 7 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 11 1 10 6 7 ar 11 8 13 1 12 10 11 2 13 11 12 1 @MOLECULE FDBF01717_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1830 -0.5060 0.3960 C.ar 1 UNK 0.0023 2 C1 3.6010 -1.2910 1.4730 C.ar 1 UNK -0.0025 3 C2 4.2450 -2.5070 1.2460 C.ar 1 UNK -0.0003 4 C3 4.4730 -2.9420 -0.0600 C.ar 1 UNK -0.0000 5 C4 4.0570 -2.1610 -1.1380 C.ar 1 UNK -0.0003 6 C5 3.4120 -0.9450 -0.9110 C.ar 1 UNK -0.0025 7 O 0.3820 -0.1770 1.3720 O.2 1 UNK -0.2732 8 C6 0.9830 0.6820 0.7430 C.2 1 UNK 0.2434 9 N 0.4430 1.7380 0.0140 N.am 1 UNK -0.2930 10 C7 1.4700 2.5720 -0.5730 C.3 1 UNK 0.1180 11 N1 2.6920 1.7640 -0.4540 N.3 1 UNK -0.1910 12 C8 2.4860 0.8080 0.6420 C.3 1 UNK 0.1725 13 C9 1.2260 2.8430 -2.0590 C.3 1 UNK 0.0379 14 C10 1.6280 3.8890 0.2000 C.3 1 UNK 0.0379 15 H -0.6350 1.9370 -0.0700 H 1 UNK 0.1506 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 12 1 11 9 10 1 12 9 15 1 13 10 13 1 14 10 11 1 15 10 14 1 16 11 12 1 @MOLECULE FDBF01718_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1230 1.0450 2.3890 O.2 1 UNK -0.2714 2 C -0.0450 1.4070 1.2210 C.2 1 UNK 0.2650 3 N 0.0000 2.7130 0.7980 N.am 1 UNK -0.1250 4 C1 0.0520 2.7940 -0.5700 C.2 1 UNK 0.3460 5 O1 0.0900 3.8140 -1.2440 O.2 1 UNK -0.2487 6 N1 0.0500 1.4870 -1.0510 N.am 1 UNK -0.1835 7 C2 0.0040 0.4650 -0.0050 C.3 1 UNK 0.1536 8 H -0.9170 -0.1370 -0.0230 H 1 UNK 0.0641 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 4 5 2 6 4 6 am 7 6 7 1 8 7 8 1 @MOLECULE FDBF01718_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3820 -0.1770 1.3720 O.2 1 UNK -0.2735 2 C 0.9830 0.6820 0.7430 C.2 1 UNK 0.2411 3 N 0.4430 1.7380 0.0140 N.am 1 UNK -0.2932 4 C1 1.4700 2.5720 -0.5730 C.3 1 UNK 0.1177 5 N1 2.6920 1.7640 -0.4540 N.3 1 UNK -0.1935 6 C2 2.4860 0.8080 0.6420 C.3 1 UNK 0.1750 7 C3 1.2260 2.8430 -2.0590 C.3 1 UNK 0.0379 8 C4 1.6280 3.8890 0.2000 C.3 1 UNK 0.0379 9 H -0.6350 1.9370 -0.0700 H 1 UNK 0.1506 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 3 9 1 6 4 7 1 7 4 5 1 8 4 8 1 9 5 6 1 @MOLECULE FDBF01718_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3820 -0.1770 1.3720 O.2 1 UNK -0.2721 2 C 0.9830 0.6820 0.7430 C.2 1 UNK 0.2544 3 N 0.4430 1.7380 0.0140 N.am 1 UNK -0.1914 4 C1 1.4700 2.5720 -0.5730 C.3 1 UNK 0.1374 5 N1 2.6920 1.7640 -0.4540 N.3 1 UNK -0.1978 6 C2 2.4860 0.8080 0.6420 C.3 1 UNK 0.1306 7 C3 1.2260 2.8430 -2.0590 C.3 1 UNK 0.0397 8 C4 1.6280 3.8890 0.2000 C.3 1 UNK 0.0397 9 H 2.9940 -0.1510 0.4620 H 1 UNK 0.0595 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 4 7 1 6 4 5 1 7 4 8 1 8 5 6 1 9 6 9 1 @MOLECULE FDBF01718_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2590 0.8420 0.1630 C.3 1 UNK 0.1026 2 C1 3.1490 1.8550 -0.9580 C.3 1 UNK 0.0238 3 O 0.7870 1.2930 1.7330 O.2 1 UNK -0.2729 4 C2 0.9610 0.3140 1.0200 C.2 1 UNK 0.2484 5 N 2.0690 0.0190 0.2530 N.am 1 UNK -0.2118 6 C3 1.8970 -1.1630 -0.4410 C.2 1 UNK 0.3291 7 O1 2.6860 -1.6980 -1.2100 O.2 1 UNK -0.2504 8 N1 0.6330 -1.6500 -0.1010 N.am 1 UNK -0.1848 9 C4 -0.0580 -0.8020 0.8400 C.3 1 UNK 0.1520 10 H -1.0130 -0.4330 0.4370 H 1 UNK 0.0640 @BOND 1 1 2 1 2 1 5 1 3 3 4 2 4 4 5 am 5 4 9 1 6 5 6 am 7 6 7 2 8 6 8 am 9 8 9 1 10 9 10 1 @MOLECULE FDBF01719_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 F 8.1350 0.7800 0.5490 F 1 UNK -0.1665 2 C 6.9050 0.7940 -0.0270 C.3 1 UNK 0.4464 3 F1 7.0930 1.1200 -1.3300 F 1 UNK -0.1665 4 O 6.3820 -0.5250 0.0530 O.3 1 UNK -0.3294 5 H 5.2890 -0.6310 0.1200 H 1 UNK 0.2160 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 @MOLECULE FDBF01719_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6720 -0.4410 -0.5310 O.3 1 UNK -0.1592 2 F -0.3320 1.5740 -0.6930 F 1 UNK -0.1758 3 C -0.4220 0.3580 -0.0970 C.3 1 UNK 0.3723 4 F1 -0.3490 0.5510 1.2410 F 1 UNK -0.1758 5 H -1.3820 -0.1060 -0.3700 H 1 UNK 0.1385 @BOND 1 1 3 1 2 2 3 1 3 3 5 1 4 3 4 1 @MOLECULE FDBF01719_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3760 0.4570 -0.6870 O.3 1 UNK -0.3078 2 F 2.6170 -0.4340 1.4050 F 1 UNK -0.1442 3 C 3.1460 -0.3830 0.1640 C.3 1 UNK 0.5218 4 F1 4.3940 0.1280 0.2640 F 1 UNK -0.1442 5 F2 3.2460 -1.6300 -0.3440 F 1 UNK -0.1442 6 H 1.2960 0.5410 -0.4950 H 1 UNK 0.2186 @BOND 1 1 6 1 2 1 3 1 3 2 3 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF01720_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4090 -0.7170 0.4220 C.3 1 UNK 0.0523 2 S -0.9500 -1.3300 -0.4480 S.3 1 UNK -0.0272 3 O -0.6590 -2.7050 0.0390 O.3 1 UNK -0.1611 4 C1 0.2270 -0.2120 0.4420 C.3 1 UNK 0.0910 5 H -3.3130 -1.2360 0.0720 H 1 UNK 0.0450 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 1 @MOLECULE FDBF01721_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.9500 -1.3300 -0.4480 S.3 1 UNK -0.0430 2 O -0.6590 -2.7050 0.0390 O.3 1 UNK -0.1643 3 C 0.2270 -0.2120 0.4420 C.3 1 UNK 0.1003 4 C1 -0.0710 1.2360 0.2450 C.ar 1 UNK -0.0101 5 C2 0.0760 2.1290 1.3060 C.ar 1 UNK -0.0034 6 C3 -0.2020 3.4830 1.1230 C.ar 1 UNK -0.0003 7 C4 -0.6280 3.9440 -0.1230 C.ar 1 UNK -0.0000 8 C5 -0.7750 3.0510 -1.1850 C.ar 1 UNK -0.0003 9 C6 -0.4970 1.6970 -1.0000 C.ar 1 UNK -0.0034 10 H -1.8390 -0.9560 0.0820 H 1 UNK 0.1244 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01721_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.9500 -1.3300 -0.4480 S.3 1 UNK 0.0427 2 O -0.6590 -2.7050 0.0390 O.3 1 UNK -0.1489 3 C 0.2270 -0.2120 0.4420 C.3 1 UNK 0.0783 4 C1 -0.0710 1.2360 0.2450 C.ar 1 UNK -0.0141 5 C2 0.0760 2.1290 1.3060 C.ar 1 UNK -0.0037 6 C3 -0.2020 3.4830 1.1230 C.ar 1 UNK -0.0003 7 C4 -0.6280 3.9440 -0.1230 C.ar 1 UNK -0.0000 8 C5 -0.7750 3.0510 -1.1850 C.ar 1 UNK -0.0003 9 C6 -0.4970 1.6970 -1.0000 C.ar 1 UNK -0.0037 10 H 1.2730 -0.4890 0.2440 H 1 UNK 0.0500 @BOND 1 1 2 1 2 1 3 1 3 3 10 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01721_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1470 1.1870 0.2100 C.ar 1 UNK -0.0101 2 C1 0.6840 1.9360 1.2330 C.ar 1 UNK -0.0034 3 C2 1.0810 3.2460 0.9670 C.ar 1 UNK -0.0003 4 C3 0.9310 3.7730 -0.3160 C.ar 1 UNK -0.0000 5 C4 0.3840 2.9910 -1.3320 C.ar 1 UNK -0.0003 6 C5 -0.0130 1.6800 -1.0660 C.ar 1 UNK -0.0034 7 S 0.8420 -1.4760 -0.2980 S.3 1 UNK -0.0430 8 O 0.6380 -2.7560 0.4330 O.3 1 UNK -0.1643 9 C6 -0.2890 -0.2480 0.5010 C.3 1 UNK 0.1003 10 H 1.7610 -1.0050 0.0810 H 1 UNK 0.1244 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 7 9 1 @MOLECULE FDBF01722_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4090 -0.7170 0.4220 C.3 1 UNK 0.0526 2 S -0.9500 -1.3300 -0.4480 S.3 1 UNK -0.0236 3 O -0.6590 -2.7050 0.0390 O.3 1 UNK -0.1608 4 C1 0.2270 -0.2120 0.4420 C.3 1 UNK 0.1040 5 C2 -0.0710 1.2360 0.2450 C.ar 1 UNK -0.0098 6 C3 0.0760 2.1290 1.3060 C.ar 1 UNK -0.0034 7 C4 -0.2020 3.4830 1.1230 C.ar 1 UNK -0.0003 8 C5 -0.6280 3.9440 -0.1230 C.ar 1 UNK -0.0000 9 C6 -0.7750 3.0510 -1.1850 C.ar 1 UNK -0.0003 10 C7 -0.4970 1.6970 -1.0000 C.ar 1 UNK -0.0034 11 H -3.3130 -1.2360 0.0720 H 1 UNK 0.0450 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01722_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4090 -0.7170 0.4220 C.3 1 UNK 0.0913 2 S -0.9500 -1.3300 -0.4480 S.3 1 UNK -0.0236 3 O -0.6590 -2.7050 0.0390 O.3 1 UNK -0.1608 4 C1 0.2270 -0.2120 0.4420 C.3 1 UNK 0.0670 5 C2 -0.0710 1.2360 0.2450 C.ar 1 UNK -0.0149 6 C3 0.0760 2.1290 1.3060 C.ar 1 UNK -0.0037 7 C4 -0.2020 3.4830 1.1230 C.ar 1 UNK -0.0003 8 C5 -0.6280 3.9440 -0.1230 C.ar 1 UNK -0.0000 9 C6 -0.7750 3.0510 -1.1850 C.ar 1 UNK -0.0003 10 C7 -0.4970 1.6970 -1.0000 C.ar 1 UNK -0.0037 11 H 1.2730 -0.4890 0.2440 H 1 UNK 0.0491 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 11 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01723_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6800 -0.5970 0.1670 C.ar 1 UNK -0.0072 2 C1 2.4160 -1.1690 1.1800 C.ar 1 UNK -0.0031 3 C2 3.7420 -1.5190 0.9290 C.ar 1 UNK -0.0003 4 C3 4.2980 -1.2890 -0.3290 C.ar 1 UNK -0.0000 5 C4 3.5280 -0.7080 -1.3370 C.ar 1 UNK -0.0003 6 C5 2.2010 -0.3570 -1.0850 C.ar 1 UNK -0.0031 7 S -0.9500 -1.3300 -0.4480 S.3 1 UNK -0.0400 8 O -0.6590 -2.7050 0.0390 O.3 1 UNK -0.1640 9 C6 0.2270 -0.2120 0.4420 C.3 1 UNK 0.1073 10 C7 -0.0710 1.2360 0.2450 C.ar 1 UNK -0.0072 11 C8 0.0760 2.1290 1.3060 C.ar 1 UNK -0.0031 12 C9 -0.2020 3.4830 1.1230 C.ar 1 UNK -0.0003 13 C10 -0.6280 3.9440 -0.1230 C.ar 1 UNK -0.0000 14 C11 -0.7750 3.0510 -1.1850 C.ar 1 UNK -0.0003 15 C12 -0.4970 1.6970 -1.0000 C.ar 1 UNK -0.0031 16 H -1.8390 -0.9560 0.0820 H 1 UNK 0.1247 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 16 1 10 7 9 1 11 9 10 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01723_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6800 -0.5970 0.1670 C.ar 1 UNK -0.0070 2 C1 2.4160 -1.1690 1.1800 C.ar 1 UNK -0.0031 3 C2 3.7420 -1.5190 0.9290 C.ar 1 UNK -0.0003 4 C3 4.2980 -1.2890 -0.3290 C.ar 1 UNK -0.0000 5 C4 3.5280 -0.7080 -1.3370 C.ar 1 UNK -0.0003 6 C5 2.2010 -0.3570 -1.0850 C.ar 1 UNK -0.0031 7 C6 -2.4090 -0.7170 0.4220 C.3 1 UNK 0.0529 8 S -0.9500 -1.3300 -0.4480 S.3 1 UNK -0.0206 9 O -0.6590 -2.7050 0.0390 O.3 1 UNK -0.1605 10 C7 0.2270 -0.2120 0.4420 C.3 1 UNK 0.1107 11 C8 -0.0710 1.2360 0.2450 C.ar 1 UNK -0.0070 12 C9 0.0760 2.1290 1.3060 C.ar 1 UNK -0.0031 13 C10 -0.2020 3.4830 1.1230 C.ar 1 UNK -0.0003 14 C11 -0.6280 3.9440 -0.1230 C.ar 1 UNK -0.0000 15 C12 -0.7750 3.0510 -1.1850 C.ar 1 UNK -0.0003 16 C13 -0.4970 1.6970 -1.0000 C.ar 1 UNK -0.0031 17 H -3.3130 -1.2360 0.0720 H 1 UNK 0.0450 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 17 1 10 8 9 1 11 8 10 1 12 10 11 1 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01723_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1470 1.1870 0.2100 C.ar 1 UNK -0.0072 2 C1 0.6840 1.9360 1.2330 C.ar 1 UNK -0.0031 3 C2 1.0810 3.2460 0.9670 C.ar 1 UNK -0.0003 4 C3 0.9310 3.7730 -0.3160 C.ar 1 UNK -0.0000 5 C4 0.3840 2.9910 -1.3320 C.ar 1 UNK -0.0003 6 C5 -0.0130 1.6800 -1.0660 C.ar 1 UNK -0.0031 7 S 0.8420 -1.4760 -0.2980 S.3 1 UNK -0.0400 8 O 0.6380 -2.7560 0.4330 O.3 1 UNK -0.1640 9 C6 -0.2890 -0.2480 0.5010 C.3 1 UNK 0.1073 10 C7 -1.7320 -0.5150 0.2360 C.ar 1 UNK -0.0072 11 C8 -2.6750 -0.3180 1.2450 C.ar 1 UNK -0.0031 12 C9 -4.0250 -0.5690 0.9970 C.ar 1 UNK -0.0003 13 C10 -4.4310 -1.0160 -0.2600 C.ar 1 UNK -0.0000 14 C11 -3.4890 -1.2140 -1.2690 C.ar 1 UNK -0.0003 15 C12 -2.1390 -0.9630 -1.0210 C.ar 1 UNK -0.0031 16 H 1.7610 -1.0050 0.0810 H 1 UNK 0.1247 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 16 1 9 7 8 1 10 7 9 1 11 9 10 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01724_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.0350 -2.6810 -0.8550 O.3 1 UNK -0.4227 2 N 15.1940 -1.3350 -0.5320 N.am 1 UNK -0.3056 3 C 16.2910 -0.8930 0.1180 C.2 1 UNK 0.1094 4 O1 16.4630 0.2790 0.4130 O.2 1 UNK -0.5359 5 H 14.4120 -0.6120 -0.8070 H 1 UNK 0.1549 @BOND 1 1 2 1 2 2 5 1 3 2 3 am 4 3 4 2 @MOLECULE FDBF01724_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.0350 -2.6810 -0.8550 O.3 1 UNK -0.4029 2 N 15.1940 -1.3350 -0.5320 N.am 1 UNK -0.2071 3 C 16.2910 -0.8930 0.1180 C.2 1 UNK 0.0645 4 O1 16.4630 0.2790 0.4130 O.2 1 UNK -0.5438 5 H 17.0490 -1.6460 0.3810 H 1 UNK 0.0893 @BOND 1 1 2 1 2 2 3 am 3 3 5 1 4 3 4 2 @MOLECULE FDBF01724_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7290 -1.1850 -1.4010 O.2 1 UNK -0.5438 2 C -3.5340 -1.1920 -0.1870 C.2 1 UNK 0.0645 3 N -4.5160 -1.2920 0.7670 N.am 1 UNK -0.2071 4 O1 -5.8290 -1.3930 0.2880 O.3 1 UNK -0.4029 5 H -2.5280 -1.1060 0.2490 H 1 UNK 0.0893 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 @MOLECULE FDBF01725_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3772 2 Cl -5.8220 1.6300 -0.3910 Cl 1 UNK -0.0822 3 C -4.1860 1.1860 -0.0970 C.ar 1 UNK 0.0577 4 C1 -3.8490 0.4890 1.0640 C.ar 1 UNK 0.0111 5 C2 -2.5230 0.1290 1.3020 C.ar 1 UNK -0.0010 6 C3 -1.5540 0.4720 0.3760 C.ar 1 UNK 0.0070 7 C4 -1.8680 1.1640 -0.7810 C.ar 1 UNK -0.0010 8 C5 -3.1950 1.5240 -1.0190 C.ar 1 UNK 0.0111 9 C6 -0.1140 0.0810 0.6340 C.3 1 UNK 0.1636 10 H 1.8170 0.7650 0.2120 H 1 UNK 0.2109 @BOND 1 1 10 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 9 1 10 7 8 ar @MOLECULE FDBF01725_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.2229 2 Cl -5.8220 1.6300 -0.3910 Cl 1 UNK -0.0822 3 C -4.1860 1.1860 -0.0970 C.ar 1 UNK 0.0577 4 C1 -3.8490 0.4890 1.0640 C.ar 1 UNK 0.0111 5 C2 -2.5230 0.1290 1.3020 C.ar 1 UNK -0.0013 6 C3 -1.5540 0.4720 0.3760 C.ar 1 UNK 0.0038 7 C4 -1.8680 1.1640 -0.7810 C.ar 1 UNK -0.0013 8 C5 -3.1950 1.5240 -1.0190 C.ar 1 UNK 0.0111 9 C6 -0.1140 0.0810 0.6340 C.3 1 UNK 0.1530 10 H 0.1140 -0.9460 0.3130 H 1 UNK 0.0710 @BOND 1 1 9 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar 10 9 10 1 @MOLECULE FDBF01726_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0060 -1.5950 -1.1100 N.ar 1 UNK -0.2457 2 C 0.2010 -1.3350 0.1920 C.ar 1 UNK 0.0885 3 C1 0.6510 -2.2300 1.1310 C.ar 1 UNK 0.0172 4 C2 0.9310 -3.5200 0.6930 C.ar 1 UNK 0.0029 5 C3 0.7490 -3.8480 -0.6460 C.ar 1 UNK 0.0207 6 C4 0.2880 -2.8580 -1.4990 C.ar 1 UNK 0.0985 7 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3760 8 C5 -0.1140 0.0810 0.6340 C.3 1 UNK 0.1829 9 H 1.8170 0.7650 0.2120 H 1 UNK 0.2110 @BOND 1 1 6 ar 2 1 2 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 8 1 @MOLECULE FDBF01726_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0060 -1.5950 -1.1100 N.ar 1 UNK -0.2460 2 C 0.2010 -1.3350 0.1920 C.ar 1 UNK 0.0852 3 C1 0.6510 -2.2300 1.1310 C.ar 1 UNK 0.0169 4 C2 0.9310 -3.5200 0.6930 C.ar 1 UNK 0.0029 5 C3 0.7490 -3.8480 -0.6460 C.ar 1 UNK 0.0207 6 C4 0.2880 -2.8580 -1.4990 C.ar 1 UNK 0.0985 7 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.2212 8 C5 -0.1140 0.0810 0.6340 C.3 1 UNK 0.1704 9 H -1.1600 0.3650 0.4470 H 1 UNK 0.0726 @BOND 1 1 6 ar 2 1 2 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 @MOLECULE FDBF01726_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0800 -1.9770 -1.2950 N.ar 1 UNK -0.2457 2 C 2.3370 -1.6330 -0.0240 C.ar 1 UNK 0.0885 3 C1 2.9470 -2.4280 0.9160 C.ar 1 UNK 0.0172 4 C2 3.3300 -3.7020 0.5140 C.ar 1 UNK 0.0029 5 C3 3.0890 -4.1150 -0.7920 C.ar 1 UNK 0.0207 6 C4 2.4670 -3.2230 -1.6490 C.ar 1 UNK 0.0985 7 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3760 8 C5 1.9060 -0.2370 0.3810 C.3 1 UNK 0.1829 9 H -0.1840 -0.1890 0.3040 H 1 UNK 0.2110 @BOND 1 1 6 ar 2 1 2 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 8 1 @MOLECULE FDBF01727_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3535 2 Cl -5.8220 1.6300 -0.3910 Cl 1 UNK -0.0822 3 C -4.1860 1.1860 -0.0970 C.ar 1 UNK 0.0577 4 C1 -3.8490 0.4890 1.0640 C.ar 1 UNK 0.0111 5 C2 -2.5230 0.1290 1.3020 C.ar 1 UNK -0.0010 6 C3 -1.5540 0.4720 0.3760 C.ar 1 UNK 0.0073 7 C4 -1.8680 1.1640 -0.7810 C.ar 1 UNK -0.0010 8 C5 -3.1950 1.5240 -1.0190 C.ar 1 UNK 0.0111 9 C6 2.1250 0.6880 0.2630 C.3 1 UNK 0.1173 10 C7 -0.1140 0.0810 0.6340 C.3 1 UNK 0.1681 11 H 2.7620 1.4470 -0.2150 H 1 UNK 0.0650 @BOND 1 1 9 1 2 1 10 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 10 1 10 7 8 ar 11 9 11 1 @MOLECULE FDBF01727_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3533 2 Cl -5.8220 1.6300 -0.3910 Cl 1 UNK -0.0822 3 C -4.1860 1.1860 -0.0970 C.ar 1 UNK 0.0577 4 C1 -3.8490 0.4890 1.0640 C.ar 1 UNK 0.0111 5 C2 -2.5230 0.1290 1.3020 C.ar 1 UNK -0.0014 6 C3 -1.5540 0.4720 0.3760 C.ar 1 UNK 0.0007 7 C4 -1.8680 1.1640 -0.7810 C.ar 1 UNK -0.0014 8 C5 -3.1950 1.5240 -1.0190 C.ar 1 UNK 0.0111 9 C6 2.1250 0.6880 0.2630 C.3 1 UNK 0.1740 10 C7 -0.1140 0.0810 0.6340 C.3 1 UNK 0.1161 11 H 0.1140 -0.9460 0.3130 H 1 UNK 0.0676 @BOND 1 1 9 1 2 1 10 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 10 1 10 7 8 ar 11 10 11 1 @MOLECULE FDBF01728_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0060 -1.5950 -1.1100 N.ar 1 UNK -0.2457 2 C 0.2010 -1.3350 0.1920 C.ar 1 UNK 0.0888 3 C1 0.6510 -2.2300 1.1310 C.ar 1 UNK 0.0173 4 C2 0.9310 -3.5200 0.6930 C.ar 1 UNK 0.0029 5 C3 0.7490 -3.8480 -0.6460 C.ar 1 UNK 0.0207 6 C4 0.2880 -2.8580 -1.4990 C.ar 1 UNK 0.0985 7 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3519 8 C5 2.1250 0.6880 0.2630 C.3 1 UNK 0.1174 9 C6 -0.1140 0.0810 0.6340 C.3 1 UNK 0.1870 10 H 2.7620 1.4470 -0.2150 H 1 UNK 0.0650 @BOND 1 1 6 ar 2 1 2 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 8 10 1 @MOLECULE FDBF01728_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0060 -1.5950 -1.1100 N.ar 1 UNK -0.2461 2 C 0.2010 -1.3350 0.1920 C.ar 1 UNK 0.0820 3 C1 0.6510 -2.2300 1.1310 C.ar 1 UNK 0.0168 4 C2 0.9310 -3.5200 0.6930 C.ar 1 UNK 0.0029 5 C3 0.7490 -3.8480 -0.6460 C.ar 1 UNK 0.0207 6 C4 0.2880 -2.8580 -1.4990 C.ar 1 UNK 0.0985 7 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3518 8 C5 2.1250 0.6880 0.2630 C.3 1 UNK 0.1741 9 C6 -0.1140 0.0810 0.6340 C.3 1 UNK 0.1337 10 H -1.1600 0.3650 0.4470 H 1 UNK 0.0692 @BOND 1 1 6 ar 2 1 2 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 9 10 1 @MOLECULE FDBF01729_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.4200 1.4380 -0.1780 N.3 1 UNK -0.2682 2 C 4.7120 1.3780 1.2540 C.3 1 UNK 0.0897 3 C1 5.2610 2.4410 -0.8300 C.3 1 UNK 0.0897 4 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3568 5 C2 3.0050 1.7380 -0.3980 C.3 1 UNK 0.1046 6 C3 2.1250 0.6880 0.2630 C.3 1 UNK 0.1590 7 C4 -0.1140 0.0810 0.6340 C.3 1 UNK 0.1169 8 H -1.1600 0.3650 0.4470 H 1 UNK 0.0650 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 6 1 5 4 7 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF01729_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.8520 -9.5950 -0.5520 C.3 1 UNK 0.1169 2 C1 15.2630 -7.8650 0.3520 C.3 1 UNK 0.1046 3 N 16.4640 -7.5790 -0.4490 N.3 1 UNK -0.2682 4 C2 16.4850 -8.3820 -1.6810 C.3 1 UNK 0.0897 5 C3 16.5620 -6.1480 -0.7710 C.3 1 UNK 0.0897 6 O 12.8630 -8.2970 0.0590 O.3 1 UNK -0.3568 7 C4 13.9690 -7.5180 -0.4130 C.3 1 UNK 0.1590 8 H 11.9100 -10.1140 -0.3190 H 1 UNK 0.0650 @BOND 1 1 8 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 5 1 7 6 7 1 @MOLECULE FDBF01729_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.8520 -9.5950 -0.5520 C.3 1 UNK 0.1169 2 C1 15.2630 -7.8650 0.3520 C.3 1 UNK 0.1046 3 N 16.4640 -7.5790 -0.4490 N.3 1 UNK -0.2682 4 C2 16.4850 -8.3820 -1.6810 C.3 1 UNK 0.0897 5 C3 16.5620 -6.1480 -0.7710 C.3 1 UNK 0.0897 6 O 12.8630 -8.2970 0.0590 O.3 1 UNK -0.3568 7 C4 13.9690 -7.5180 -0.4130 C.3 1 UNK 0.1590 8 H 13.6900 -10.2260 -0.2230 H 1 UNK 0.0650 @BOND 1 1 8 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 5 1 7 6 7 1 @MOLECULE FDBF01729_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3250 0.6690 -0.3430 C.3 1 UNK 0.1046 2 C1 1.9880 0.8430 0.3590 C.3 1 UNK 0.1590 3 C2 -0.1680 -0.0760 0.5440 C.3 1 UNK 0.1169 4 N 3.9170 -0.6270 -0.0130 N.3 1 UNK -0.2682 5 C3 4.0960 -0.7540 1.4330 C.3 1 UNK 0.0897 6 C4 5.1940 -0.7970 -0.7040 C.3 1 UNK 0.0897 7 O 1.1060 -0.1830 -0.0780 O.3 1 UNK -0.3568 8 H -0.6260 0.8940 0.3020 H 1 UNK 0.0650 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 3 7 1 5 3 8 1 6 4 6 1 7 4 5 1 @MOLECULE FDBF01730_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0060 -1.5950 -1.1100 N.ar 1 UNK -0.2457 2 C 0.2010 -1.3350 0.1920 C.ar 1 UNK 0.0888 3 C1 0.6510 -2.2300 1.1310 C.ar 1 UNK 0.0173 4 C2 0.9310 -3.5200 0.6930 C.ar 1 UNK 0.0029 5 C3 0.7490 -3.8480 -0.6460 C.ar 1 UNK 0.0207 6 C4 0.2880 -2.8580 -1.4990 C.ar 1 UNK 0.0985 7 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3477 8 C5 3.0050 1.7380 -0.3980 C.3 1 UNK 0.0058 9 C6 2.1250 0.6880 0.2630 C.3 1 UNK 0.1382 10 C7 -0.1140 0.0810 0.6340 C.3 1 UNK 0.1874 11 H 4.0690 1.5130 -0.2330 H 1 UNK 0.0338 @BOND 1 1 6 ar 2 1 2 ar 3 2 10 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 10 1 10 8 11 1 11 8 9 1 @MOLECULE FDBF01730_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0060 -1.5950 -1.1100 N.ar 1 UNK -0.2461 2 C 0.2010 -1.3350 0.1920 C.ar 1 UNK 0.0820 3 C1 0.6510 -2.2300 1.1310 C.ar 1 UNK 0.0168 4 C2 0.9310 -3.5200 0.6930 C.ar 1 UNK 0.0029 5 C3 0.7490 -3.8480 -0.6460 C.ar 1 UNK 0.0207 6 C4 0.2880 -2.8580 -1.4990 C.ar 1 UNK 0.0985 7 O 0.7630 1.0270 0.0390 O.3 1 UNK -0.3545 8 C5 3.0050 1.7380 -0.3980 C.3 1 UNK 0.0346 9 C6 2.1250 0.6880 0.2630 C.3 1 UNK 0.1422 10 C7 -0.1140 0.0810 0.6340 C.3 1 UNK 0.1335 11 H -1.1600 0.3650 0.4470 H 1 UNK 0.0692 @BOND 1 1 6 ar 2 1 2 ar 3 2 10 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 10 1 10 8 9 1 11 10 11 1 @MOLECULE FDBF01731_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7430 1.2200 -1.5010 O.2 1 UNK -0.2774 2 C -0.7590 1.0590 -0.2830 C.2 1 UNK 0.2237 3 N 0.2730 0.5690 0.5130 N.am 1 UNK -0.1829 4 C1 1.5550 0.1380 0.0960 C.ar 1 UNK 0.0691 5 C2 2.4720 -0.3250 1.0260 C.ar 1 UNK -0.0065 6 C3 3.7300 -0.7450 0.5960 C.ar 1 UNK -0.0030 7 C4 4.0560 -0.6960 -0.7600 C.ar 1 UNK -0.0002 8 C5 3.1230 -0.2280 -1.6850 C.ar 1 UNK 0.0013 9 C6 1.8640 0.1920 -1.2540 C.ar 1 UNK 0.0163 10 C7 2.1510 -0.3880 2.4850 C.3 1 UNK 0.0324 11 H -1.6420 1.3150 0.3200 H 1 UNK 0.1273 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF01731_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9240 -0.7170 -0.5300 C.ar 1 UNK -0.0111 2 C1 2.0200 -1.6980 -0.1460 C.ar 1 UNK 0.0695 3 C2 2.4890 -2.9610 0.2180 C.ar 1 UNK 0.0163 4 C3 3.8570 -3.2300 0.1950 C.ar 1 UNK 0.0013 5 C4 4.7560 -2.2370 -0.1930 C.ar 1 UNK -0.0002 6 C5 4.2880 -0.9750 -0.5570 C.ar 1 UNK -0.0033 7 C6 2.4460 0.6560 -0.9280 C.3 1 UNK 0.0015 8 O -0.2600 -3.4930 0.6100 O.2 1 UNK -0.2629 9 C7 -0.3820 -2.3270 0.2490 C.2 1 UNK 0.3246 10 N 0.6460 -1.4480 -0.1140 N.am 1 UNK -0.1718 11 H 2.3980 1.3280 -0.0590 H 1 UNK 0.0362 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 10 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 11 1 10 8 9 2 11 9 10 am @MOLECULE FDBF01731_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.5430 -4.9150 -0.5670 C.ar 1 UNK -0.0438 2 C1 19.9180 -3.6660 -0.5090 C.ar 1 UNK 0.0080 3 C2 20.6460 -2.4930 -0.7320 C.ar 1 UNK 0.0692 4 C3 22.0100 -2.5800 -1.0260 C.ar 1 UNK -0.0065 5 C4 22.6390 -3.8250 -1.0960 C.ar 1 UNK -0.0036 6 C5 21.9060 -4.9920 -0.8660 C.ar 1 UNK -0.0086 7 C6 22.8240 -1.3130 -1.2730 C.3 1 UNK 0.0324 8 O 17.9000 -1.9570 -0.3780 O.2 1 UNK -0.2629 9 C7 18.6990 -1.0390 -0.4760 C.2 1 UNK 0.3246 10 N 20.0260 -1.2160 -0.6600 N.am 1 UNK -0.1719 11 H 19.9680 -5.8330 -0.3770 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 7 1 8 4 5 ar 9 5 6 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF01732_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9850 1.4150 0.5550 C.3 1 UNK 0.0565 2 C1 -2.3570 2.8860 0.4160 C.3 1 UNK 0.0050 3 O -0.7430 1.2200 -1.5010 O.2 1 UNK -0.2733 4 C2 -0.7590 1.0590 -0.2830 C.2 1 UNK 0.2411 5 N 0.2730 0.5690 0.5130 N.am 1 UNK -0.1798 6 C3 1.5550 0.1380 0.0960 C.ar 1 UNK 0.0694 7 C4 2.4720 -0.3250 1.0260 C.ar 1 UNK -0.0065 8 C5 3.7300 -0.7450 0.5960 C.ar 1 UNK -0.0030 9 C6 4.0560 -0.6960 -0.7600 C.ar 1 UNK -0.0002 10 C7 3.1230 -0.2280 -1.6850 C.ar 1 UNK 0.0013 11 C8 1.8640 0.1920 -1.2540 C.ar 1 UNK 0.0163 12 C9 2.1510 -0.3880 2.4850 C.3 1 UNK 0.0324 13 H -2.8120 0.7900 0.1880 H 1 UNK 0.0408 @BOND 1 1 4 1 2 1 13 1 3 1 2 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 7 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01734_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9850 1.4150 0.5550 C.3 1 UNK 0.1505 2 C1 -2.3570 2.8860 0.4160 C.3 1 UNK 0.0287 3 C2 -2.7640 -0.8280 0.2040 C.3 1 UNK 0.0635 4 O -0.7430 1.2200 -1.5010 O.2 1 UNK -0.2715 5 C3 -0.7590 1.0590 -0.2830 C.2 1 UNK 0.2613 6 N 0.2730 0.5690 0.5130 N.am 1 UNK -0.1784 7 N1 -3.0840 0.5840 0.0670 N.3 1 UNK -0.2148 8 C4 1.5550 0.1380 0.0960 C.ar 1 UNK 0.0694 9 C5 2.4720 -0.3250 1.0260 C.ar 1 UNK -0.0065 10 C6 3.7300 -0.7450 0.5960 C.ar 1 UNK -0.0030 11 C7 4.0560 -0.6960 -0.7600 C.ar 1 UNK -0.0002 12 C8 3.1230 -0.2280 -1.6850 C.ar 1 UNK 0.0013 13 C9 1.8640 0.1920 -1.2540 C.ar 1 UNK 0.0163 14 C10 2.1510 -0.3880 2.4850 C.3 1 UNK 0.0324 15 H -3.5940 -1.4460 -0.1690 H 1 UNK 0.0510 @BOND 1 1 5 1 2 1 7 1 3 1 2 1 4 3 15 1 5 3 7 1 6 4 5 2 7 5 6 am 8 6 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 9 14 1 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01736_H_1 5 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5190 0.8670 0.2030 N.3 1 UNK -0.1333 2 C 2.2800 0.1430 0.4990 C.3 1 UNK 0.0877 3 C1 1.2920 -0.1170 -0.5950 C.3 1 UNK -0.0033 4 C2 2.0850 -1.2500 -0.0230 C.3 1 UNK 0.0159 5 H 0.2160 -0.0490 -0.3730 H 1 UNK 0.0330 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF01736_H_2 5 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7520 -0.4580 0.3940 C.3 1 UNK 0.0686 2 C1 5.3960 -0.9830 -0.8570 C.3 1 UNK 0.0185 3 C2 6.1280 0.0020 0.0070 C.3 1 UNK 0.0185 4 N 3.6040 0.4460 0.3370 N.3 1 UNK -0.2469 5 H 2.5610 0.1130 0.2300 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF01736_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3040 -8.0430 -0.5200 C.2 1 UNK 0.3326 2 N 2.4380 -7.7210 0.0060 N.2 1 UNK -0.2323 3 O 0.4350 -8.9090 0.0310 O.2 1 UNK -0.2603 4 C1 4.2300 -7.4950 1.6770 C.3 1 UNK 0.0218 5 C2 4.1010 -8.9580 1.3990 C.3 1 UNK 0.0021 6 C3 2.8540 -8.0570 1.3550 C.3 1 UNK 0.1025 7 H 4.3580 -9.6320 2.2300 H 1 UNK 0.0335 @BOND 1 1 2 2 2 1 3 1 3 2 6 1 4 4 6 1 5 4 5 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF01736_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3040 -8.0430 -0.5200 C.2 1 UNK 0.3323 2 N 2.4380 -7.7210 0.0060 N.2 1 UNK -0.2378 3 O 0.4350 -8.9090 0.0310 O.2 1 UNK -0.2603 4 C1 4.2300 -7.4950 1.6770 C.3 1 UNK 0.0202 5 C2 4.1010 -8.9580 1.3990 C.3 1 UNK 0.0202 6 C3 2.8540 -8.0570 1.3550 C.3 1 UNK 0.0697 7 H 2.1060 -8.1100 2.1590 H 1 UNK 0.0558 @BOND 1 1 2 2 2 1 3 1 3 2 6 1 4 4 6 1 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF01737_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8000 0.1050 0.5070 O.3 1 UNK -0.3672 2 Cl 0.6120 2.2010 -0.2350 Cl 1 UNK -0.0784 3 C 0.2680 0.4570 -0.3720 C.3 1 UNK 0.2337 4 H -1.7900 0.1900 0.0340 H 1 UNK 0.2119 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF01737_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8000 0.1050 0.5070 O.3 1 UNK -0.2099 2 Cl 0.6120 2.2010 -0.2350 Cl 1 UNK -0.0834 3 C 0.2680 0.4570 -0.3720 C.3 1 UNK 0.2092 4 H 1.1560 -0.1200 -0.0760 H 1 UNK 0.0841 @BOND 1 1 3 1 2 2 3 1 3 3 4 1 @MOLECULE FDBF01738_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.5540 -0.0300 -0.7400 F 1 UNK -0.1690 2 C 1.4910 -0.3370 0.0350 C.3 1 UNK 0.4075 3 F1 1.2640 -1.6630 -0.1010 F 1 UNK -0.1690 4 F2 1.8330 -0.1100 1.3210 F 1 UNK -0.1690 5 Cl 0.6120 2.2010 -0.2350 Cl 1 UNK -0.1107 6 C1 0.2680 0.4570 -0.3720 C.3 1 UNK 0.1531 7 H -0.5560 0.1860 0.3060 H 1 UNK 0.0572 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 2 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF01739_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8000 0.1050 0.5070 O.3 1 UNK -0.2900 2 F -3.0010 -0.1660 0.8120 F 1 UNK -0.1663 3 C -2.0750 0.2140 -0.1020 C.3 1 UNK 0.4506 4 F1 -2.1460 -0.6720 -1.1260 F 1 UNK -0.1663 5 Cl 0.6120 2.2010 -0.2350 Cl 1 UNK -0.0868 6 C1 0.2680 0.4570 -0.3720 C.3 1 UNK 0.1780 7 H 1.1560 -0.1200 -0.0760 H 1 UNK 0.0809 @BOND 1 1 6 1 2 1 3 1 3 2 3 1 4 3 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF01740_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8000 0.1050 0.5070 O.3 1 UNK -0.3637 2 F 2.5540 -0.0300 -0.7400 F 1 UNK -0.1663 3 C 1.4910 -0.3370 0.0350 C.3 1 UNK 0.4368 4 F1 1.2640 -1.6630 -0.1010 F 1 UNK -0.1663 5 F2 1.8330 -0.1100 1.3210 F 1 UNK -0.1663 6 Cl 0.6120 2.2010 -0.2350 Cl 1 UNK -0.0737 7 C1 0.2680 0.4570 -0.3720 C.3 1 UNK 0.2874 8 H -1.7900 0.1900 0.0340 H 1 UNK 0.2121 @BOND 1 1 7 1 2 1 8 1 3 2 3 1 4 3 7 1 5 3 4 1 6 3 5 1 7 6 7 1 @MOLECULE FDBF01742_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4380 -2.0050 1.2020 O.3 1 UNK -0.4444 2 C 1.3780 -1.9660 -0.1650 C.2 1 UNK 0.3167 3 O1 1.7300 -2.8680 -0.9150 O.2 1 UNK -0.2501 4 C1 1.9590 -3.2140 1.7630 C.3 1 UNK 0.2556 5 C2 0.8270 -0.6200 -0.6070 C.3 1 UNK 0.1003 6 Cl 3.1830 0.3370 -2.3500 Cl 1 UNK -0.0826 7 C3 2.7350 1.0170 -0.8290 C.ar 1 UNK 0.0539 8 C4 1.6610 0.5350 -0.0980 C.ar 1 UNK -0.0053 9 C5 1.3120 1.0910 1.1230 C.ar 1 UNK -0.0032 10 C6 2.0580 2.1580 1.6260 C.ar 1 UNK -0.0003 11 C7 3.1420 2.6540 0.9010 C.ar 1 UNK 0.0008 12 C8 3.4800 2.0830 -0.3260 C.ar 1 UNK 0.0111 13 H -0.2150 -0.5440 -0.2650 H 1 UNK 0.0474 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 5 1 5 5 13 1 6 5 8 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01744_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 9.1000 -0.5140 -0.1020 N.3 1 UNK -0.2738 2 C 10.0310 -0.3860 -1.2320 C.3 1 UNK 0.0720 3 C1 11.0130 -1.5580 -1.2740 C.3 1 UNK 0.0174 4 C2 11.7700 -1.6950 0.0430 C.3 1 UNK 0.0029 5 C3 10.7960 -1.7440 1.2140 C.3 1 UNK 0.0174 6 C4 9.8210 -0.5660 1.1770 C.3 1 UNK 0.0720 7 O 3.3610 1.4080 0.8130 O.3 1 UNK -0.4662 8 C5 4.0320 1.4930 -0.4100 C.2 1 UNK 0.4017 9 O1 3.4580 1.5100 -1.4980 O.2 1 UNK -0.2264 10 N1 5.4200 1.5560 -0.2520 N.am 1 UNK -0.2461 11 C6 6.1020 1.5360 1.0460 C.3 1 UNK 0.0981 12 C7 7.1720 0.4460 1.0790 C.3 1 UNK 0.0376 13 C8 8.1390 0.5890 -0.1040 C.3 1 UNK 0.0609 14 C9 7.3660 0.6110 -1.4290 C.3 1 UNK 0.0376 15 C10 6.2930 1.6980 -1.4170 C.3 1 UNK 0.0981 16 H 2.2660 1.3570 0.7220 H 1 UNK 0.2968 @BOND 1 1 2 1 2 1 13 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 7 16 1 10 8 9 2 11 8 10 am 12 10 15 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF01745_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3610 1.4080 0.8130 O.3 1 UNK -0.4662 2 C 4.0320 1.4930 -0.4100 C.2 1 UNK 0.4017 3 O1 3.4580 1.5100 -1.4980 O.2 1 UNK -0.2264 4 N 5.4200 1.5560 -0.2520 N.am 1 UNK -0.2462 5 C1 6.1020 1.5360 1.0460 C.3 1 UNK 0.0967 6 C2 7.1720 0.4460 1.0790 C.3 1 UNK 0.0217 7 C3 8.1390 0.5890 -0.1040 C.3 1 UNK 0.0035 8 C4 7.3660 0.6110 -1.4290 C.3 1 UNK 0.0217 9 C5 6.2930 1.6980 -1.4170 C.3 1 UNK 0.0967 10 H 2.2660 1.3570 0.7220 H 1 UNK 0.2968 @BOND 1 1 2 1 2 1 10 1 3 2 3 2 4 2 4 am 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01745_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3610 1.4080 0.8130 O.co2 1 UNK -0.2223 2 C 4.0320 1.4930 -0.4100 C.2 1 UNK 0.4472 3 O1 3.4580 1.5100 -1.4980 O.co2 1 UNK -0.2223 4 N 5.4200 1.5560 -0.2520 N.am 1 UNK -0.2431 5 C1 6.1020 1.5360 1.0460 C.3 1 UNK 0.0965 6 C2 7.1720 0.4460 1.0790 C.3 1 UNK 0.0175 7 C3 8.1390 0.5890 -0.1040 C.3 1 UNK -0.0190 8 C4 7.3660 0.6110 -1.4290 C.3 1 UNK 0.0175 9 C5 6.2930 1.6980 -1.4170 C.3 1 UNK 0.0965 10 H 8.8620 -0.2400 -0.1030 H 1 UNK 0.0317 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 am 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF01747_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2230 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1558 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0155 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0562 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1526 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0970 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK 0.0075 9 H 2.6630 -0.5190 -0.4830 H 1 UNK 0.0345 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 7 1 9 5 6 2 @MOLECULE FDBF01747_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2227 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1597 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0403 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0560 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1526 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0973 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0189 9 H -0.0690 2.0260 0.6530 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 7 1 8 5 6 2 9 8 9 1 @MOLECULE FDBF01747_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2227 2 C 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1597 3 C1 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0403 4 C2 2.2350 0.4110 0.3560 C.3 1 UNK 0.0560 5 C3 3.7080 0.7600 0.4260 C.2 1 UNK 0.1526 6 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 7 C4 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0973 8 C5 1.4740 0.8460 1.5960 C.3 1 UNK -0.0189 9 H 1.4420 1.9240 1.8090 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 7 1 8 5 6 2 9 8 9 1 @MOLECULE FDBF01748_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1633 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0558 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0421 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1493 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2963 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0973 8 C5 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0238 9 C6 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0048 10 H 1.1080 1.4450 0.6350 H 1 UNK 0.0395 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 7 1 9 5 6 2 10 8 9 2 @MOLECULE FDBF01748_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0595 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0714 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1536 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0977 8 C5 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0324 9 C6 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0573 10 H 2.1580 -2.9690 -0.5020 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 2 9 8 9 2 10 9 10 1 @MOLECULE FDBF01750_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1633 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0556 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0421 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1493 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2963 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0973 8 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2152 9 C5 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.2080 10 C6 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0258 11 C7 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0046 12 H 1.1080 1.4450 0.6350 H 1 UNK 0.0395 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 11 1 12 10 11 2 @MOLECULE FDBF01750_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7520 -4.5660 -0.7370 O.3 1 UNK -0.2229 2 C -0.9470 -3.1650 -0.5320 C.3 1 UNK 0.1524 3 O1 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2223 4 C1 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1637 5 C2 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0599 6 C3 2.2350 0.4110 0.3560 C.3 1 UNK 0.0715 7 C4 3.7080 0.7600 0.4260 C.2 1 UNK 0.1536 8 O2 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 9 C5 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0977 10 C6 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0259 11 C7 0.2890 -2.6050 0.1140 C.2 1 UNK -0.0027 12 H -1.8470 -3.0450 0.0890 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 12 1 3 2 11 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 9 1 11 7 8 2 12 10 11 2 @MOLECULE FDBF01757_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0594 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0600 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1529 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK -0.0186 9 C6 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0235 10 C7 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0048 11 H -0.0690 2.0260 0.6530 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 7 1 9 5 6 2 10 8 11 1 11 9 10 2 @MOLECULE FDBF01757_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0591 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0642 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1532 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK 0.0082 9 C6 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0324 10 C7 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0573 11 H 2.1580 -2.9690 -0.5020 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 7 1 9 5 6 2 10 9 10 2 11 10 11 1 @MOLECULE FDBF01757_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0597 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0639 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1532 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK 0.0032 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0259 10 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0235 11 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0048 12 H -1.1920 2.2060 1.3200 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 12 1 12 10 11 2 @MOLECULE FDBF01757_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0591 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0642 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1532 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK 0.0077 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK 0.0004 10 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0324 11 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0573 12 C9 -1.4970 2.1830 1.6220 C.3 1 UNK 0.0000 13 H 2.1580 -2.9690 -0.5020 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 12 1 12 10 11 2 13 11 13 1 @MOLECULE FDBF01757_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0597 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0642 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1532 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK 0.0074 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0041 10 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0235 11 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0048 12 C9 -1.4970 2.1830 1.6220 C.3 1 UNK -0.0264 13 H -2.3920 2.7770 1.3860 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 12 1 12 10 11 2 13 12 13 1 @MOLECULE FDBF01757_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2223 2 C 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1636 3 C1 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0594 4 C2 2.2350 0.4110 0.3560 C.3 1 UNK 0.0600 5 C3 3.7080 0.7600 0.4260 C.2 1 UNK 0.1529 6 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 7 C4 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0976 8 C5 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0235 9 C6 0.2890 -2.6050 0.1140 C.2 1 UNK -0.0048 10 C7 1.4740 0.8460 1.5960 C.3 1 UNK -0.0186 11 H 1.4420 1.9240 1.8090 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 7 1 9 5 6 2 10 8 9 2 11 10 11 1 @MOLECULE FDBF01757_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1636 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0591 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0642 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1532 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0976 8 C5 0.4980 1.4020 0.4640 C.3 1 UNK 0.0077 9 C6 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0324 10 C7 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0573 11 C8 -0.8120 1.4780 -0.3200 C.3 1 UNK 0.0005 12 H 4.2210 -1.6390 0.4590 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 8 1 8 5 6 2 9 5 7 1 10 8 11 1 11 9 10 2 12 10 12 1 @MOLECULE FDBF01760_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0595 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0642 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1532 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 8 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2229 9 C5 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1524 10 C6 0.8050 1.4160 0.9230 C.3 1 UNK 0.0082 11 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0259 12 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0027 13 H 1.1780 -3.7840 -0.1960 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 11 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 13 1 12 9 12 1 13 11 12 2 @MOLECULE FDBF01760_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0592 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0600 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1529 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 8 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2152 9 C5 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.2080 10 C6 0.8050 1.4160 0.9230 C.3 1 UNK -0.0186 11 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0255 12 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0046 13 H -0.0690 2.0260 0.6530 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 11 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 12 1 12 10 13 1 13 11 12 2 @MOLECULE FDBF01760_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0595 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0642 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1532 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 8 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2229 9 C5 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1524 10 C6 0.8050 1.4160 0.9230 C.3 1 UNK 0.0077 11 C7 -0.4110 2.2640 0.5470 C.3 1 UNK 0.0005 12 C8 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0259 13 C9 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0027 14 H 1.1780 -3.7840 -0.1960 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 12 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 14 1 12 9 13 1 13 10 11 1 14 12 13 2 @MOLECULE FDBF01760_H_4 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0595 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0638 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1532 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 8 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2152 9 C5 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.2080 10 C6 0.8050 1.4160 0.9230 C.3 1 UNK 0.0032 11 C7 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0259 12 C8 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0255 13 C9 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0046 14 H -1.1920 2.2060 1.3200 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 12 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 13 1 12 10 11 1 13 11 14 1 14 12 13 2 @MOLECULE FDBF01760_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7520 -4.5660 -0.7370 O.3 1 UNK -0.2152 2 C -0.9470 -3.1650 -0.5320 C.3 1 UNK 0.2080 3 O1 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2223 4 C1 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1636 5 C2 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0592 6 C3 2.2350 0.4110 0.3560 C.3 1 UNK 0.0600 7 C4 3.7080 0.7600 0.4260 C.2 1 UNK 0.1529 8 O2 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 9 C5 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0976 10 C6 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0255 11 C7 0.2890 -2.6050 0.1140 C.2 1 UNK 0.0046 12 C8 1.4740 0.8460 1.5960 C.3 1 UNK -0.0186 13 H 1.4420 1.9240 1.8090 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 11 1 3 3 4 1 4 4 9 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 9 1 11 7 8 2 12 10 11 2 13 12 13 1 @MOLECULE FDBF01761_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2230 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1558 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0155 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0562 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1526 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0970 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK 0.0071 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK 0.0004 10 H 2.6630 -0.5190 -0.4830 H 1 UNK 0.0345 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 7 1 9 5 6 2 10 8 9 1 @MOLECULE FDBF01761_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2227 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1597 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0406 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0599 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1529 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0973 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK 0.0029 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0260 10 H -1.1920 2.2060 1.3200 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 7 1 8 5 6 2 9 8 9 1 10 9 10 1 @MOLECULE FDBF01761_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2230 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1558 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0155 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0562 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1526 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0970 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK 0.0071 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK 0.0004 10 C7 -1.4970 2.1830 1.6220 C.3 1 UNK 0.0000 11 H 2.6630 -0.5190 -0.4830 H 1 UNK 0.0345 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 11 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 10 1 @MOLECULE FDBF01761_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2227 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1597 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0407 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0602 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1529 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0973 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK 0.0071 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0041 10 C7 -1.4970 2.1830 1.6220 C.3 1 UNK -0.0264 11 H -2.3920 2.7770 1.3860 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 7 1 8 5 6 2 9 8 9 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF01761_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2230 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1558 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0155 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0562 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1526 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0970 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK 0.0071 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK 0.0004 10 C7 -1.4970 2.1830 1.6220 C.3 1 UNK 0.0000 11 C8 -2.7440 3.0100 1.2930 C.3 1 UNK 0.0000 12 H 2.6630 -0.5190 -0.4830 H 1 UNK 0.0345 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 12 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01761_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2227 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1597 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0407 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0602 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1529 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0973 8 C5 0.8050 1.4160 0.9230 C.3 1 UNK 0.0074 9 C6 -0.4110 2.2640 0.5470 C.3 1 UNK 0.0001 10 C7 -1.4970 2.1830 1.6220 C.3 1 UNK -0.0045 11 C8 -2.7440 3.0100 1.2930 C.3 1 UNK -0.0264 12 H -3.2600 2.7460 0.3580 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 7 1 8 5 6 2 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF01761_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2227 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1597 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0407 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0602 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1529 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0973 8 C5 0.4980 1.4020 0.4640 C.3 1 UNK 0.0074 9 C6 -0.8120 1.4780 -0.3200 C.3 1 UNK 0.0001 10 C7 -1.9670 0.8520 0.4630 C.3 1 UNK -0.0045 11 C8 -3.2710 0.8980 -0.3360 C.3 1 UNK -0.0264 12 H -4.0960 0.4260 0.2180 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 2 8 5 7 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF01765_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2227 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1594 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0364 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0381 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1490 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2963 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0969 8 H 1.1080 1.4450 0.6350 H 1 UNK 0.0391 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 7 1 8 5 6 2 @MOLECULE FDBF01765_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2230 2 C 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1558 3 C1 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0159 4 C2 2.2350 0.4110 0.3560 C.3 1 UNK 0.0629 5 C3 3.7080 0.7600 0.4260 C.2 1 UNK 0.1530 6 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 7 C4 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0970 8 H 1.3930 -1.5260 -0.2860 H 1 UNK 0.0345 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 2 @MOLECULE FDBF01767_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.3360 -6.2760 0.3180 N.4 1 UNK 0.3909 2 C 4.5180 -5.4930 0.7270 C.3 1 UNK -0.0286 3 C1 4.1550 -3.9990 0.9090 C.3 1 UNK 0.1483 4 C2 2.6530 -3.8090 0.6080 C.3 1 UNK 0.0339 5 C3 1.8570 -4.7160 1.5690 C.3 1 UNK -0.0188 6 C4 2.2930 -6.1840 1.3570 C.3 1 UNK -0.0728 7 C5 2.3810 -4.2900 -0.8330 C.3 1 UNK -0.0188 8 C6 2.8160 -5.7670 -0.9650 C.3 1 UNK -0.0728 9 C7 3.7280 -7.6830 0.1530 C.3 1 UNK -0.0956 10 O 4.9230 -3.1800 0.0150 O.3 1 UNK -0.4571 11 C8 6.2230 -3.1410 0.3320 C.2 1 UNK 0.2949 12 O1 6.7050 -3.7190 1.2950 O.2 1 UNK -0.2546 13 H 6.8400 -2.5360 -0.3490 H 1 UNK 0.1512 @BOND 1 1 8 1 2 1 9 1 3 1 2 1 4 1 6 1 5 2 3 1 6 3 10 1 7 3 4 1 8 4 7 1 9 4 5 1 10 5 6 1 11 7 8 1 12 10 11 1 13 11 13 1 14 11 12 2 @MOLECULE FDBF01767_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1120 -0.9150 0.6170 O.3 1 UNK -0.4571 2 C 0.1270 -1.1840 0.0910 C.2 1 UNK 0.2949 3 O1 0.3760 -2.1290 -0.6490 O.2 1 UNK -0.2546 4 N -4.1330 -0.2000 0.3720 N.4 1 UNK 0.3895 5 C1 -3.4460 -1.4400 0.9700 C.3 1 UNK -0.0287 6 C2 -2.1510 -1.8180 0.2540 C.3 1 UNK 0.1485 7 C3 -2.3060 -1.8810 -1.2610 C.3 1 UNK 0.0393 8 C4 -2.9490 -0.6200 -1.8220 C.3 1 UNK -0.0186 9 C5 -4.2800 -0.3250 -1.1470 C.3 1 UNK -0.0729 10 C6 -5.5430 -0.1110 0.9770 C.3 1 UNK -0.0957 11 C7 -3.4080 1.0910 0.7510 C.3 1 UNK -0.0957 12 H 0.8670 -0.4540 0.4490 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 12 1 5 4 9 1 6 4 11 1 7 4 5 1 8 4 10 1 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 @MOLECULE FDBF01767_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0540 -2.7540 -0.0780 C.3 1 UNK -0.1001 2 O 2.1750 -0.7810 0.4040 O.3 1 UNK -0.4469 3 C1 2.4510 0.1040 1.4140 C.2 1 UNK 0.4179 4 O1 2.2530 -0.1120 2.6040 O.2 1 UNK -0.2376 5 N -0.5400 -2.8930 -0.1160 N.4 1 UNK 0.3897 6 C2 0.0940 -1.8970 0.8710 C.3 1 UNK -0.0289 7 C3 1.6190 -2.0300 0.8070 C.3 1 UNK 0.1491 8 C4 2.0260 -3.1350 -0.1800 C.3 1 UNK 0.0339 9 C5 1.3810 -4.4460 0.2770 C.3 1 UNK -0.0188 10 C6 -0.1440 -4.3240 0.2820 C.3 1 UNK -0.0732 11 C7 1.4830 -2.7970 -1.5760 C.3 1 UNK -0.0188 12 C8 -0.0310 -2.5990 -1.5330 C.3 1 UNK -0.0732 13 H -2.3280 -1.7210 -0.3400 H 1 UNK 0.0068 @BOND 1 1 13 1 2 1 5 1 3 2 7 1 4 2 3 1 5 3 4 2 6 5 12 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 11 1 12 8 9 1 13 9 10 1 14 11 12 1 @MOLECULE FDBF01767_H_4 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0540 -2.7540 -0.0780 C.3 1 UNK -0.0956 2 O 2.1750 -0.7810 0.4040 O.3 1 UNK -0.4571 3 C1 2.4510 0.1040 1.4140 C.2 1 UNK 0.2949 4 O1 2.2530 -0.1120 2.6040 O.2 1 UNK -0.2546 5 N -0.5400 -2.8930 -0.1160 N.4 1 UNK 0.3909 6 C2 0.0940 -1.8970 0.8710 C.3 1 UNK -0.0286 7 C3 1.6190 -2.0300 0.8070 C.3 1 UNK 0.1483 8 C4 2.0260 -3.1350 -0.1800 C.3 1 UNK 0.0339 9 C5 1.3810 -4.4460 0.2770 C.3 1 UNK -0.0188 10 C6 -0.1440 -4.3240 0.2820 C.3 1 UNK -0.0728 11 C7 1.4830 -2.7970 -1.5760 C.3 1 UNK -0.0188 12 C8 -0.0310 -2.5990 -1.5330 C.3 1 UNK -0.0728 13 H 2.8510 1.0440 1.0050 H 1 UNK 0.1512 @BOND 1 1 5 1 2 2 7 1 3 2 3 1 4 3 13 1 5 3 4 2 6 5 12 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 11 1 12 8 9 1 13 9 10 1 14 11 12 1 @MOLECULE FDBF01767_H_5 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4320 -1.3280 -0.4390 C.3 1 UNK -0.0487 2 C1 -2.0540 -2.7540 -0.0780 C.3 1 UNK -0.0774 3 O 2.1750 -0.7810 0.4040 O.3 1 UNK -0.4469 4 C2 2.4510 0.1040 1.4140 C.2 1 UNK 0.4179 5 O1 2.2530 -0.1120 2.6040 O.2 1 UNK -0.2376 6 N -0.5400 -2.8930 -0.1160 N.4 1 UNK 0.3921 7 C3 0.0940 -1.8970 0.8710 C.3 1 UNK -0.0285 8 C4 1.6190 -2.0300 0.8070 C.3 1 UNK 0.1492 9 C5 2.0260 -3.1350 -0.1800 C.3 1 UNK 0.0339 10 C6 1.3810 -4.4460 0.2770 C.3 1 UNK -0.0188 11 C7 -0.1440 -4.3240 0.2820 C.3 1 UNK -0.0727 12 C8 1.4830 -2.7970 -1.5760 C.3 1 UNK -0.0188 13 C9 -0.0310 -2.5990 -1.5330 C.3 1 UNK -0.0727 14 H -3.5240 -1.1940 -0.4550 H 1 UNK 0.0291 @BOND 1 1 14 1 2 1 2 1 3 2 6 1 4 3 8 1 5 3 4 1 6 4 5 2 7 6 13 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 12 1 13 9 10 1 14 10 11 1 15 12 13 1 @MOLECULE FDBF01767_H_6 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4320 -1.3280 -0.4390 C.3 1 UNK -0.0244 2 C1 -2.0540 -2.7540 -0.0780 C.3 1 UNK -0.0729 3 O 2.1750 -0.7810 0.4040 O.3 1 UNK -0.4571 4 C2 2.4510 0.1040 1.4140 C.2 1 UNK 0.2949 5 O1 2.2530 -0.1120 2.6040 O.2 1 UNK -0.2546 6 N -0.5400 -2.8930 -0.1160 N.4 1 UNK 0.3923 7 C3 0.0940 -1.8970 0.8710 C.3 1 UNK -0.0285 8 C4 1.6190 -2.0300 0.8070 C.3 1 UNK 0.1483 9 C5 2.0260 -3.1350 -0.1800 C.3 1 UNK 0.0339 10 C6 1.3810 -4.4460 0.2770 C.3 1 UNK -0.0188 11 C7 -0.1440 -4.3240 0.2820 C.3 1 UNK -0.0727 12 C8 1.4830 -2.7970 -1.5760 C.3 1 UNK -0.0188 13 C9 -0.0310 -2.5990 -1.5330 C.3 1 UNK -0.0727 14 H 2.8510 1.0440 1.0050 H 1 UNK 0.1512 @BOND 1 1 2 1 2 2 6 1 3 3 8 1 4 3 4 1 5 4 14 1 6 4 5 2 7 6 13 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 12 1 13 9 10 1 14 10 11 1 15 12 13 1 @MOLECULE FDBF01767_H_7 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1750 -0.7810 0.4040 O.3 1 UNK -0.4469 2 C 2.4510 0.1040 1.4140 C.2 1 UNK 0.4179 3 O1 2.2530 -0.1120 2.6040 O.2 1 UNK -0.2376 4 N -0.5400 -2.8930 -0.1160 N.4 1 UNK 0.3894 5 C1 0.0940 -1.8970 0.8710 C.3 1 UNK -0.0328 6 C2 1.6190 -2.0300 0.8070 C.3 1 UNK 0.1486 7 C3 2.0260 -3.1350 -0.1800 C.3 1 UNK 0.0339 8 C4 1.3810 -4.4460 0.2770 C.3 1 UNK -0.0194 9 C5 -0.1440 -4.3240 0.2820 C.3 1 UNK -0.0771 10 C6 1.4830 -2.7970 -1.5760 C.3 1 UNK -0.0194 11 C7 -0.0310 -2.5990 -1.5330 C.3 1 UNK -0.0771 12 H -1.6350 -2.7920 -0.0880 H 1 UNK -0.0796 @BOND 1 1 6 1 2 1 2 1 3 2 3 2 4 4 11 1 5 4 12 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 10 1 11 7 8 1 12 8 9 1 13 10 11 1 @MOLECULE FDBF01767_H_8 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1750 -0.7810 0.4040 O.3 1 UNK -0.4535 2 C 2.4510 0.1040 1.4140 C.2 1 UNK 0.2950 3 O1 2.2530 -0.1120 2.6040 O.2 1 UNK -0.2546 4 N -0.5400 -2.8930 -0.1160 N.3 1 UNK -0.2697 5 C1 0.0940 -1.8970 0.8710 C.3 1 UNK 0.1162 6 C2 1.6190 -2.0300 0.8070 C.3 1 UNK 0.1844 7 C3 2.0260 -3.1350 -0.1800 C.3 1 UNK 0.0443 8 C4 1.3810 -4.4460 0.2770 C.3 1 UNK 0.0210 9 C5 -0.1440 -4.3240 0.2820 C.3 1 UNK 0.0723 10 C6 1.4830 -2.7970 -1.5760 C.3 1 UNK 0.0210 11 C7 -0.0310 -2.5990 -1.5330 C.3 1 UNK 0.0723 12 H 2.8510 1.0440 1.0050 H 1 UNK 0.1512 @BOND 1 1 6 1 2 1 2 1 3 2 12 1 4 2 3 2 5 4 11 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 10 1 11 7 8 1 12 8 9 1 13 10 11 1 @MOLECULE FDBF01768_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1450 -0.4270 -0.6560 O.3 1 UNK -0.3336 2 C -3.5090 -0.3320 -2.0240 C.3 1 UNK 0.1790 3 S -3.0530 -3.4030 -0.4080 S.3 1 UNK -0.0331 4 P -2.2020 -1.6570 -0.1350 P.3 1 UNK 0.0880 5 H -1.1980 -1.4990 -0.5560 H 1 UNK 0.0997 @BOND 1 1 2 1 2 1 4 1 3 3 4 1 4 4 5 1 @MOLECULE FDBF01768_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1450 -0.4270 -0.6560 O.3 1 UNK -0.3167 2 C -3.5090 -0.3320 -2.0240 C.3 1 UNK 0.1810 3 O1 -2.1380 -1.2380 1.4440 O.3 1 UNK -0.3167 4 C1 -1.4040 -2.0280 2.3660 C.3 1 UNK 0.1810 5 S -3.0530 -3.4030 -0.4080 S.3 1 UNK -0.0112 6 P -2.2020 -1.6570 -0.1350 P.3 1 UNK 0.1598 7 H -1.1980 -1.4990 -0.5560 H 1 UNK 0.1227 @BOND 1 1 2 1 2 1 6 1 3 3 6 1 4 3 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF01769_H_10 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2715 2 C -0.5130 0.0760 0.5930 C.3 1 UNK 0.0718 3 C1 0.9920 0.3540 0.5350 C.3 1 UNK 0.0134 4 C2 1.8040 -0.8370 -0.0110 C.3 1 UNK -0.0164 5 C3 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0134 6 C4 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0718 7 C5 1.8690 -1.9760 1.0180 C.3 1 UNK -0.0042 8 C6 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0896 9 H 2.8330 -0.5070 -0.2150 H 1 UNK 0.0319 @BOND 1 1 6 1 2 1 8 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 4 7 1 9 5 6 1 @MOLECULE FDBF01769_H_11 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0280 -0.3330 -0.7200 N.3 1 UNK -0.2727 2 C -0.5130 0.0760 0.5930 C.3 1 UNK 0.0718 3 C1 0.9920 0.3540 0.5350 C.3 1 UNK 0.0134 4 C2 1.8040 -0.8370 -0.0110 C.3 1 UNK -0.0164 5 C3 1.1590 -1.3180 -1.3260 C.3 1 UNK 0.0134 6 C4 -0.3510 -1.5410 -1.2060 C.3 1 UNK 0.0718 7 C5 1.8690 -1.9760 1.0180 C.3 1 UNK -0.0042 8 C6 -2.4740 -0.5430 -0.6600 C.3 1 UNK 0.0721 9 C7 -3.2040 0.7910 -0.6830 C.3 1 UNK 0.0188 10 H 2.8330 -0.5070 -0.2150 H 1 UNK 0.0319 @BOND 1 1 6 1 2 1 8 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 10 1 8 4 7 1 9 5 6 1 10 8 9 1 @MOLECULE FDBF01769_H_12 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2470 -0.2620 -1.4680 C.3 1 UNK 0.0459 2 C1 0.1790 -1.6130 -0.1530 C.3 1 UNK 0.0001 3 N -3.9850 -0.7890 -0.9490 N.3 1 UNK -0.2766 4 C2 -3.2190 -1.4380 -2.0200 C.3 1 UNK 0.0718 5 C3 -1.9200 -2.0430 -1.4820 C.3 1 UNK 0.0174 6 C4 -1.0650 -0.9860 -0.7740 C.3 1 UNK 0.0028 7 C5 -1.9060 -0.2650 0.2850 C.3 1 UNK 0.0174 8 C6 -3.2050 0.2810 -0.3120 C.3 1 UNK 0.0718 9 H -5.8670 0.1770 -0.6730 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 9 1 3 2 6 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01769_H_13 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9190 0.7400 -0.4740 C.3 1 UNK -0.0090 2 N 0.4890 0.5670 -0.9420 N.3 1 UNK -0.2730 3 C1 1.4500 0.0860 -1.9400 C.3 1 UNK 0.0721 4 C2 2.7770 0.8430 -1.8230 C.3 1 UNK 0.0174 5 C3 3.4250 0.6950 -0.4210 C.3 1 UNK 0.0029 6 C4 2.3430 1.1150 0.6100 C.3 1 UNK 0.0174 7 C5 1.0040 0.3890 0.4200 C.3 1 UNK 0.0721 8 C6 -0.7970 -0.1110 -1.0980 C.3 1 UNK 0.0675 9 H -2.9280 0.3090 -0.5450 H 1 UNK 0.0327 @BOND 1 1 8 1 2 1 9 1 3 2 3 1 4 2 8 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF01769_H_14 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.7070 0.6120 1.2360 C.3 1 UNK 0.0353 2 C1 6.0960 -0.4860 2.1360 C.3 1 UNK 0.0117 3 C2 5.8220 -1.7430 1.2840 C.3 1 UNK 0.0038 4 C3 4.8780 -1.3360 0.1320 C.3 1 UNK 0.0174 5 C4 5.5400 -0.2170 -0.7040 C.3 1 UNK 0.0718 6 N 6.8640 0.1240 -0.1490 N.3 1 UNK -0.2776 7 C5 7.7390 -1.0640 -0.2060 C.3 1 UNK 0.0718 8 C6 7.1710 -2.1930 0.6840 C.3 1 UNK 0.0174 9 H 7.6720 0.9440 1.6450 H 1 UNK 0.0484 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF01769_H_15 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8690 -2.2960 0.4570 N.3 1 UNK -0.2715 2 C -2.7330 -3.4350 0.1190 C.3 1 UNK 0.0721 3 C1 -3.8950 -2.9990 -0.7770 C.3 1 UNK 0.0171 4 C2 -4.7120 -1.8800 -0.1240 C.3 1 UNK -0.0015 5 C3 -3.7820 -0.7360 0.2940 C.3 1 UNK 0.0171 6 C4 -2.6240 -1.2460 1.1540 C.3 1 UNK 0.0721 7 C5 -5.8070 -1.3810 -1.0630 C.3 1 UNK -0.0263 8 C6 -0.7360 -2.7370 1.2700 C.3 1 UNK 0.0896 9 H -6.6060 -0.8620 -0.5120 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 9 1 @MOLECULE FDBF01769_H_16 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8690 -2.2960 0.4570 N.3 1 UNK -0.2727 2 C -2.7330 -3.4350 0.1190 C.3 1 UNK 0.0721 3 C1 -3.8950 -2.9990 -0.7770 C.3 1 UNK 0.0171 4 C2 -4.7120 -1.8800 -0.1240 C.3 1 UNK -0.0015 5 C3 -3.7820 -0.7360 0.2940 C.3 1 UNK 0.0171 6 C4 -2.6240 -1.2460 1.1540 C.3 1 UNK 0.0721 7 C5 -5.8070 -1.3810 -1.0630 C.3 1 UNK -0.0263 8 C6 -0.7360 -2.7370 1.2700 C.3 1 UNK 0.0721 9 C7 0.4730 -1.8100 1.1180 C.3 1 UNK 0.0188 10 H -6.6060 -0.8620 -0.5120 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF01769_H_17 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2070 -0.4620 0.3820 N.3 1 UNK -0.2776 2 C -0.7850 -0.9750 -0.5720 C.3 1 UNK 0.0718 3 C1 -2.1760 -1.0420 0.0620 C.3 1 UNK 0.0174 4 C2 -2.6080 0.3240 0.6050 C.3 1 UNK 0.0028 5 C3 -1.5230 0.8780 1.5350 C.3 1 UNK 0.0174 6 C4 -0.1540 0.8820 0.8520 C.3 1 UNK 0.0718 7 C5 1.5400 -0.4520 -0.2220 C.3 1 UNK 0.0353 8 C6 1.8660 -1.8790 -0.6700 C.3 1 UNK 0.0127 9 C7 -3.9510 0.2290 1.3240 C.3 1 UNK 0.0001 10 H 2.2700 -0.0590 0.5000 H 1 UNK 0.0484 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 7 8 1 10 7 10 1 @MOLECULE FDBF01769_H_18 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3885 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0734 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0263 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK -0.0251 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0263 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0734 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0263 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0734 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0958 10 H 2.8520 -0.0360 -0.6850 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 10 1 9 4 5 1 10 5 6 1 11 7 8 1 @MOLECULE FDBF01769_H_19 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3872 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0735 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0224 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK -0.0062 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0224 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0735 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0224 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0735 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.1003 10 H -2.8060 -0.2510 -0.3340 H 1 UNK 0.0068 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 5 1 9 5 6 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF01769_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3130 0.5420 0.1260 N.3 1 UNK -0.2776 2 C -1.0690 1.1380 -0.3930 C.3 1 UNK 0.0353 3 C1 -0.9730 2.6360 -0.0730 C.3 1 UNK 0.0117 4 C2 -2.1940 3.3970 -0.5710 C.3 1 UNK 0.0025 5 C3 -3.4640 2.7430 -0.0450 C.3 1 UNK 0.0174 6 C4 -3.4960 1.2540 -0.3900 C.3 1 UNK 0.0718 7 C5 -2.4270 -0.8810 -0.2200 C.3 1 UNK 0.0718 8 C6 -3.7060 -1.4710 0.3710 C.3 1 UNK 0.0187 9 H -0.2150 0.6460 0.0970 H 1 UNK 0.0484 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 9 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 1 @MOLECULE FDBF01769_H_20 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3899 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0733 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0263 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK -0.0251 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0263 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0733 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0263 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0733 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0731 10 C8 -3.0140 0.0600 -0.1510 C.3 1 UNK -0.0244 11 H 2.8520 -0.0360 -0.6850 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF01769_H_21 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3897 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0730 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0224 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK -0.0062 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0224 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0730 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0224 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0730 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0776 10 C8 -3.0140 0.0600 -0.1510 C.3 1 UNK -0.0488 11 H -4.0900 -0.1670 -0.1510 H 1 UNK 0.0291 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 5 1 9 5 6 1 10 7 8 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01769_H_22 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3869 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0774 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0230 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK -0.0062 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0230 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0774 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0230 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0774 9 H -1.8440 -0.9880 -0.8080 H 1 UNK -0.0797 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 5 1 9 5 6 1 10 7 8 1 @MOLECULE FDBF01769_H_23 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.3 1 UNK -0.2727 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK 0.0718 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK 0.0135 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK -0.0151 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK 0.0135 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK 0.0718 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK 0.0135 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK 0.0718 9 H 2.8520 -0.0360 -0.6850 H 1 UNK 0.0320 @BOND 1 1 2 1 2 1 8 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 9 1 8 4 5 1 9 5 6 1 10 7 8 1 @MOLECULE FDBF01769_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3630 0.4140 -0.2690 C.3 1 UNK 0.0675 2 C1 -0.5520 0.0010 0.9630 C.3 1 UNK -0.0090 3 N -2.7910 0.4140 0.0480 N.3 1 UNK -0.2730 4 C2 -3.2300 -0.9320 0.4420 C.3 1 UNK 0.0721 5 C3 -4.7110 -0.9400 0.8240 C.3 1 UNK 0.0174 6 C4 -5.5780 -0.3940 -0.3050 C.3 1 UNK 0.0029 7 C5 -5.0630 0.9670 -0.7610 C.3 1 UNK 0.0174 8 C6 -3.5710 0.9140 -1.0930 C.3 1 UNK 0.0721 9 H 0.5360 -0.0290 0.8100 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 2 1 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01769_H_3 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.9570 -1.1170 0.5050 N.3 1 UNK -0.2730 2 C -2.7220 -0.6970 1.2080 C.3 1 UNK 0.0678 3 C1 -2.0900 0.5450 0.5480 C.3 1 UNK -0.0063 4 C2 -2.8280 0.8490 -0.7710 C.3 1 UNK 0.0002 5 C3 -2.8670 -0.4250 -1.6330 C.3 1 UNK 0.0171 6 C4 -3.5930 -1.5410 -0.8640 C.3 1 UNK 0.0721 7 C5 -4.2820 1.1900 -0.4040 C.3 1 UNK 0.0171 8 C6 -4.8810 0.0350 0.4170 C.3 1 UNK 0.0721 9 H -1.0080 0.4230 0.3960 H 1 UNK 0.0329 @BOND 1 1 6 1 2 1 8 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 9 1 7 4 5 1 8 4 7 1 9 5 6 1 10 7 8 1 @MOLECULE FDBF01769_H_4 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5650 0.1240 -0.7440 N.3 1 UNK -0.2776 2 C 1.6690 -0.4430 0.6270 C.3 1 UNK 0.0353 3 C1 2.7670 0.2700 1.4450 C.3 1 UNK 0.0117 4 C2 3.4830 1.3040 0.5550 C.3 1 UNK 0.0038 5 C3 4.0190 0.6340 -0.7320 C.3 1 UNK 0.0174 6 C4 2.8600 -0.1150 -1.4290 C.3 1 UNK 0.0718 7 C5 2.4070 2.3160 0.1180 C.3 1 UNK 0.0174 8 C6 1.3270 1.5840 -0.6950 C.3 1 UNK 0.0718 9 H 0.7030 -0.4420 1.1530 H 1 UNK 0.0484 @BOND 1 1 6 1 2 1 8 1 3 1 2 1 4 2 9 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 7 8 1 @MOLECULE FDBF01769_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0188 2 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2730 3 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0678 4 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK -0.0063 5 C3 0.7290 1.1590 0.6080 C.3 1 UNK -0.0014 6 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0171 7 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0721 8 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0721 9 H 0.1570 1.3300 -1.4910 H 1 UNK 0.0329 @BOND 1 1 8 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF01769_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0188 2 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2727 3 C1 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0718 4 C2 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0132 5 C3 0.7290 1.1590 0.6080 C.3 1 UNK -0.0197 6 C4 0.1800 0.5060 1.8780 C.3 1 UNK 0.0132 7 C5 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0718 8 C6 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0721 9 H 1.7280 0.7680 0.3630 H 1 UNK 0.0316 @BOND 1 1 8 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 9 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF01769_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2400 0.0940 0.4020 C.3 1 UNK 0.0459 2 C1 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0001 3 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2766 4 C2 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0718 5 C3 0.4710 0.6140 0.8540 C.3 1 UNK 0.0174 6 C4 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0028 7 C5 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0174 8 C6 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0718 9 H -3.8670 0.2500 -0.4880 H 1 UNK 0.0495 @BOND 1 1 9 1 2 1 3 1 3 2 6 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01769_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1120 0.3110 -0.8360 C.3 1 UNK -0.0090 2 C1 -3.2400 0.0940 0.4020 C.3 1 UNK 0.0675 3 C2 1.1630 -1.7820 1.3150 C.3 1 UNK 0.0001 4 N -1.8190 0.1250 0.0550 N.3 1 UNK -0.2730 5 C3 -1.0140 0.5240 1.2160 C.3 1 UNK 0.0721 6 C4 0.4710 0.6140 0.8540 C.3 1 UNK 0.0174 7 C5 1.0230 -0.6890 0.2440 C.3 1 UNK 0.0028 8 C6 0.0840 -1.1440 -0.8890 C.3 1 UNK 0.0174 9 C7 -1.3890 -1.1770 -0.4700 C.3 1 UNK 0.0721 10 H -5.1820 0.3050 -0.5780 H 1 UNK 0.0327 @BOND 1 1 10 1 2 1 2 1 3 2 4 1 4 3 7 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01769_H_9 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5870 -0.9980 0.1800 C.3 1 UNK -0.0264 2 C1 5.8350 -0.6770 -0.6380 C.3 1 UNK -0.0044 3 N 8.6550 2.4740 0.2640 N.3 1 UNK -0.2181 4 C2 7.3410 2.5470 0.9080 C.3 1 UNK 0.0887 5 C3 6.3170 1.6480 0.2140 C.3 1 UNK 0.0188 6 C4 6.8070 0.1950 0.1520 C.3 1 UNK 0.0025 7 C5 8.2140 0.1430 -0.4560 C.3 1 UNK 0.0188 8 C6 9.1630 1.1010 0.2650 C.3 1 UNK 0.0887 9 H 3.8790 -1.6070 -0.4000 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 9 1 3 2 6 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF01771_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4600 -2.9100 -0.6420 O.3 1 UNK -0.5055 2 C 0.1160 -2.7650 -0.4120 C.ar 1 UNK 0.1337 3 C1 -0.7930 -2.9400 -1.4560 C.ar 1 UNK 0.0363 4 C2 -2.1600 -2.7920 -1.2220 C.ar 1 UNK -0.0011 5 C3 -2.6180 -2.4700 0.0550 C.ar 1 UNK -0.0214 6 C4 -1.7090 -2.2950 1.0990 C.ar 1 UNK -0.0011 7 C5 -0.3420 -2.4430 0.8650 C.ar 1 UNK 0.0363 8 C6 -4.0800 -2.3110 0.3060 C.3 1 UNK 0.0382 9 C7 -4.5830 -0.8740 0.0960 C.3 1 UNK 0.1187 10 O1 -6.8230 -1.4850 -0.4290 O.co2 1 UNK -0.2456 11 C8 -6.0560 -0.7500 0.4190 C.2 1 UNK 0.3652 12 O2 -6.5290 -0.0760 1.3240 O.co2 1 UNK -0.2456 13 H 2.1380 -2.3110 -0.0180 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 13 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 11 1 12 10 11 ar 13 11 12 ar @MOLECULE FDBF01771_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 18.8650 -13.9510 -0.3340 C.3 1 UNK 0.0859 2 C1 18.3950 -15.3050 0.1200 C.2 1 UNK 0.3608 3 O 18.0350 -15.4420 1.3200 O.co2 1 UNK -0.2460 4 O1 18.3720 -16.2340 -0.7310 O.co2 1 UNK -0.2460 5 C2 21.2430 -14.7090 -0.5150 C.ar 1 UNK -0.0217 6 C3 21.5760 -15.8930 0.1490 C.ar 1 UNK -0.0010 7 C4 22.4130 -16.8250 -0.4680 C.ar 1 UNK 0.0417 8 C5 22.9240 -16.5690 -1.7440 C.ar 1 UNK 0.1957 9 C6 22.6030 -15.3780 -2.4000 C.ar 1 UNK 0.0417 10 C7 21.7630 -14.4460 -1.7850 C.ar 1 UNK -0.0010 11 O2 23.7530 -17.4990 -2.3590 O.3 1 UNK -0.2866 12 C8 20.3070 -13.7050 0.1480 C.3 1 UNK 0.0333 13 H 18.2080 -13.1660 0.0680 H 1 UNK 0.0433 @BOND 1 1 13 1 2 1 2 1 3 1 12 1 4 2 4 ar 5 2 3 ar 6 5 10 ar 7 5 12 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 11 1 13 9 10 ar @MOLECULE FDBF01772_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.9990 2.5260 -0.0270 N.3 1 UNK -0.2731 2 C 3.4420 2.2490 -0.1740 C.3 1 UNK 0.0533 3 C1 4.2500 3.1880 0.7450 C.3 1 UNK 0.0157 4 C2 3.9410 4.6570 0.3980 C.3 1 UNK 0.0028 5 C3 2.4250 4.9000 0.5230 C.3 1 UNK 0.0174 6 C4 1.6820 3.9150 -0.4000 C.3 1 UNK 0.0721 7 C5 1.1910 1.6420 -0.8800 C.3 1 UNK 0.0896 8 C6 3.7660 0.7990 0.2350 C.3 1 UNK -0.0103 9 H 3.6250 0.1240 -0.6220 H 1 UNK 0.0326 @BOND 1 1 7 1 2 1 6 1 3 1 2 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 8 9 1 @MOLECULE FDBF01772_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6030 -1.8440 -0.6250 C.3 1 UNK -0.0264 2 C1 4.5870 -0.9980 0.1800 C.3 1 UNK -0.0045 3 C2 5.8350 -0.6770 -0.6380 C.3 1 UNK -0.0002 4 N 8.6550 2.4740 0.2640 N.3 1 UNK -0.2181 5 C3 7.3410 2.5470 0.9080 C.3 1 UNK 0.0887 6 C4 6.3170 1.6480 0.2140 C.3 1 UNK 0.0189 7 C5 6.8070 0.1950 0.1520 C.3 1 UNK 0.0029 8 C6 8.2140 0.1430 -0.4560 C.3 1 UNK 0.0189 9 C7 9.1630 1.1010 0.2650 C.3 1 UNK 0.0887 10 H 2.6870 -2.0550 -0.0540 H 1 UNK 0.0313 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 7 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF01773_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3360 -2.1360 0.1650 C.3 1 UNK -0.0264 2 C1 3.6030 -1.8440 -0.6250 C.3 1 UNK -0.0045 3 C2 4.5870 -0.9980 0.1800 C.3 1 UNK -0.0003 4 C3 5.8350 -0.6770 -0.6380 C.3 1 UNK 0.0001 5 N 8.6550 2.4740 0.2640 N.3 1 UNK -0.2181 6 C4 7.3410 2.5470 0.9080 C.3 1 UNK 0.0887 7 C5 6.3170 1.6480 0.2140 C.3 1 UNK 0.0189 8 C6 6.8070 0.1950 0.1520 C.3 1 UNK 0.0029 9 C7 8.2140 0.1430 -0.4560 C.3 1 UNK 0.0189 10 C8 9.1630 1.1010 0.2650 C.3 1 UNK 0.0887 11 H 1.6570 -2.7350 -0.4600 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 4 1 5 4 8 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01774_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3360 -2.1360 0.1650 C.3 1 UNK 0.2051 2 C1 3.6030 -1.8440 -0.6250 C.3 1 UNK 0.0428 3 C2 4.5870 -0.9980 0.1800 C.3 1 UNK -0.0226 4 O 1.4600 -2.9100 -0.6420 O.3 1 UNK -0.4755 5 C3 0.1160 -2.7650 -0.4120 C.ar 1 UNK 0.1385 6 C4 -0.7930 -2.9400 -1.4560 C.ar 1 UNK 0.0366 7 C5 -2.1600 -2.7920 -1.2220 C.ar 1 UNK -0.0011 8 C6 -2.6180 -2.4700 0.0550 C.ar 1 UNK -0.0217 9 C7 -1.7090 -2.2950 1.0990 C.ar 1 UNK -0.0011 10 C8 -0.3420 -2.4430 0.8650 C.ar 1 UNK 0.0366 11 C9 -4.0800 -2.3110 0.3060 C.3 1 UNK 0.0310 12 H 5.4870 -0.7670 -0.4090 H 1 UNK 0.0314 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 4 3 12 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01774_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3360 -2.1360 0.1650 C.3 1 UNK 0.2054 2 C1 3.6030 -1.8440 -0.6250 C.3 1 UNK 0.0473 3 C2 4.5870 -0.9980 0.1800 C.3 1 UNK 0.0040 4 O 1.4600 -2.9100 -0.6420 O.3 1 UNK -0.4755 5 C3 0.1160 -2.7650 -0.4120 C.ar 1 UNK 0.1385 6 C4 -0.7930 -2.9400 -1.4560 C.ar 1 UNK 0.0366 7 C5 -2.1600 -2.7920 -1.2220 C.ar 1 UNK -0.0015 8 C6 -2.6180 -2.4700 0.0550 C.ar 1 UNK -0.0262 9 C7 -1.7090 -2.2950 1.0990 C.ar 1 UNK -0.0015 10 C8 -0.3420 -2.4430 0.8650 C.ar 1 UNK 0.0366 11 C9 -4.0800 -2.3110 0.3060 C.3 1 UNK 0.0002 12 H -4.4400 -1.2830 0.1560 H 1 UNK 0.0361 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 11 1 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF01775_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9820 0.0070 -0.2130 C.3 1 UNK 0.0853 2 N 3.3540 -0.0190 0.2820 N.3 1 UNK -0.1172 3 N1 4.2350 0.0120 -0.8410 N.3 1 UNK -0.0207 4 H 1.2530 0.0040 0.6110 H 1 UNK 0.0527 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF01775_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0430 -0.4850 -0.2270 N.3 1 UNK -0.1590 2 N1 5.4540 -0.4930 0.0500 N.3 1 UNK -0.1336 3 C 6.1090 -1.3650 -0.9160 C.3 1 UNK 0.1295 4 H 3.5490 0.1790 0.4970 H 1 UNK 0.1631 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF01776_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9820 0.0070 -0.2130 C.3 1 UNK 0.1064 2 C1 0.9640 0.0020 0.9370 C.3 1 UNK -0.0058 3 N 3.3540 -0.0190 0.2820 N.3 1 UNK -0.1130 4 N1 4.2350 0.0120 -0.8410 N.3 1 UNK -0.0204 5 H -0.0720 0.0010 0.5700 H 1 UNK 0.0328 @BOND 1 1 3 1 2 1 2 1 3 2 5 1 4 3 4 1 @MOLECULE FDBF01778_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3800 0.6050 0.4480 C.ar 1 UNK -0.0112 2 C1 -1.2850 -0.0570 -0.1130 C.ar 1 UNK 0.0568 3 C2 -1.4980 -1.1460 -0.9640 C.ar 1 UNK 0.0155 4 C3 -2.7960 -1.5690 -1.2510 C.ar 1 UNK 0.0010 5 C4 -3.8860 -0.9050 -0.6890 C.ar 1 UNK -0.0045 6 C5 -3.6780 0.1810 0.1610 C.ar 1 UNK -0.0246 7 C6 -4.8630 0.8750 0.7490 C.3 1 UNK 0.0307 8 C7 -2.1620 1.7720 1.3590 C.3 1 UNK 0.0320 9 N 0.0320 0.3520 0.1660 N.pl3 1 UNK -0.2656 10 H 0.9850 -0.1940 0.2190 H 1 UNK 0.1699 @BOND 1 1 2 ar 2 1 6 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 10 9 10 1 @MOLECULE FDBF01781_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2086 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2609 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2715 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.1732 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.0896 6 C3 14.8800 -7.8930 0.5510 C.3 1 UNK 0.0023 7 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.1901 8 C4 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.3205 9 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2633 10 C5 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0311 11 H 17.6280 -11.0670 -0.9900 H 1 UNK 0.0558 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 7 1 6 4 10 1 7 5 11 1 8 6 10 1 9 7 8 am 10 8 9 2 @MOLECULE FDBF01781_H_2 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2021 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2613 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2715 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.1729 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.1386 6 C3 14.8800 -7.8930 0.5510 C.3 1 UNK -0.0241 7 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.1901 8 C4 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.3205 9 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2633 10 C5 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0266 11 H 15.1800 -7.0710 1.2170 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 7 1 6 4 10 1 7 6 11 1 8 6 10 1 9 7 8 am 10 8 9 2 @MOLECULE FDBF01781_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2021 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2613 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2715 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.1724 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.1386 6 C3 14.8800 -7.8930 0.5510 C.3 1 UNK 0.0023 7 N1 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.2011 8 C4 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.2199 9 O1 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2777 10 C5 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0311 11 H 11.1750 -8.5570 -0.9350 H 1 UNK 0.1269 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 7 1 6 4 10 1 7 6 10 1 8 7 8 am 9 8 11 1 10 8 9 2 @MOLECULE FDBF01781_H_4 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2777 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2199 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2011 4 O1 2.7190 1.2510 -1.2650 O.2 1 UNK -0.2715 5 C1 2.9750 0.7270 -0.1820 C.2 1 UNK 0.2613 6 N1 3.8940 1.2220 0.7310 N.am 1 UNK -0.2021 7 C2 4.6490 2.4260 0.4800 C.3 1 UNK 0.1386 8 C3 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1723 9 C4 2.9500 -1.8660 -0.1600 C.3 1 UNK 0.0269 10 C5 4.3920 -2.0080 0.3650 C.3 1 UNK 0.0022 11 C6 2.9800 -1.9410 -1.6990 C.3 1 UNK 0.0022 12 C7 2.1270 -3.0690 0.3510 C.3 1 UNK 0.0022 13 H -1.0400 0.2380 0.1450 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 13 1 4 3 8 1 5 4 5 2 6 5 8 1 7 5 6 am 8 6 7 1 9 8 9 1 10 9 11 1 11 9 12 1 12 9 10 1 @MOLECULE FDBF01784_H_10 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8350 -8.1290 2.4500 C.2 1 UNK 0.2565 2 O 1.3640 -9.3860 2.6390 O.2 1 UNK -0.2720 3 N 1.2920 -7.2200 3.1720 N.am 1 UNK -0.0881 4 C1 4.2300 -7.4950 1.6770 C.3 1 UNK 0.0096 5 C2 4.1010 -8.9580 1.3990 C.3 1 UNK 0.0268 6 C3 2.8540 -8.0570 1.3550 C.3 1 UNK 0.0575 7 C4 5.6850 -10.2650 2.8140 C.2 1 UNK -0.0049 8 C5 4.4450 -9.8600 2.5110 C.2 1 UNK -0.0263 9 H 2.5380 -7.8020 0.3320 H 1 UNK 0.0410 @BOND 1 1 6 1 2 1 2 2 3 1 3 am 4 4 6 1 5 4 5 1 6 5 6 1 7 5 8 1 8 6 9 1 9 7 8 2 @MOLECULE FDBF01784_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4570 -1.9270 0.7500 C.3 1 UNK 0.0096 2 C1 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0866 3 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2736 4 C2 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2380 5 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2339 6 C3 -5.9070 -3.3580 0.4610 C.3 1 UNK 0.0005 7 C4 -7.0770 -3.7640 1.3430 C.3 1 UNK 0.0000 8 H -2.2590 1.3200 -0.4060 H 1 UNK 0.1728 @BOND 1 1 2 1 2 1 6 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 @MOLECULE FDBF01784_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2736 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2380 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2339 4 C1 -1.9360 2.7180 -0.5910 C.3 1 UNK 0.0005 5 C2 -0.4590 3.0950 -0.4400 C.3 1 UNK 0.0000 6 C3 -2.8100 3.9260 -0.2520 C.3 1 UNK 0.0000 7 C4 -2.2500 1.4920 0.2960 C.3 1 UNK 0.0096 8 C5 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0866 9 H 1.9520 -0.5130 0.2070 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 9 1 5 4 5 1 6 4 6 1 7 4 7 1 8 7 8 1 @MOLECULE FDBF01784_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2720 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2563 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.0881 4 C1 -1.9360 2.7180 -0.5910 C.3 1 UNK 0.0002 5 C2 -0.4590 3.0950 -0.4400 C.3 1 UNK 0.0000 6 C3 -2.8100 3.9260 -0.2520 C.3 1 UNK 0.0000 7 C4 -2.2500 1.4920 0.2960 C.3 1 UNK 0.0049 8 C5 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0578 9 H -1.9340 -0.6970 0.2860 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 4 5 1 5 4 6 1 6 4 7 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF01784_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.7560 -10.0170 0.8910 C.3 1 UNK 0.0002 2 C1 17.0110 -9.6860 2.1980 C.3 1 UNK 0.0000 3 C2 18.5910 -8.7990 0.4550 C.3 1 UNK 0.0000 4 C3 16.7420 -10.3630 -0.2150 C.3 1 UNK 0.0049 5 C4 16.0060 -11.6710 0.1340 C.3 1 UNK 0.0578 6 N 18.0170 -12.9820 0.4330 N.am 1 UNK -0.0881 7 C5 16.8590 -12.8500 -0.2410 C.2 1 UNK 0.2563 8 O 16.4910 -13.6250 -1.1100 O.2 1 UNK -0.2720 9 H 15.0390 -11.7040 -0.3900 H 1 UNK 0.0409 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 4 5 1 5 5 9 1 6 5 7 1 7 6 7 am 8 7 8 2 @MOLECULE FDBF01784_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.7560 -10.0170 0.8910 C.3 1 UNK 0.0005 2 C1 17.0110 -9.6860 2.1980 C.3 1 UNK 0.0000 3 C2 18.5910 -8.7990 0.4550 C.3 1 UNK 0.0000 4 C3 16.7420 -10.3630 -0.2150 C.3 1 UNK 0.0096 5 C4 16.0060 -11.6710 0.1340 C.3 1 UNK 0.0866 6 N 18.0170 -12.9820 0.4330 N.am 1 UNK -0.2339 7 C5 16.8590 -12.8500 -0.2410 C.2 1 UNK 0.2380 8 O 16.4910 -13.6250 -1.1100 O.2 1 UNK -0.2736 9 H 18.6800 -13.8260 0.1960 H 1 UNK 0.1728 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 4 5 1 5 5 7 1 6 6 7 am 7 6 9 1 8 7 8 2 @MOLECULE FDBF01784_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2520 1.4360 0.2230 O.2 1 UNK -0.2736 2 C -2.1710 0.2430 -0.0470 C.2 1 UNK 0.2380 3 N -3.2170 -0.6670 -0.1720 N.am 1 UNK -0.2339 4 C1 2.8930 0.6910 -0.1360 C.3 1 UNK 0.0000 5 C2 1.7040 -0.2610 -0.2960 C.3 1 UNK 0.0005 6 C3 0.3740 0.4830 -0.1450 C.3 1 UNK 0.0096 7 C4 -0.8310 -0.4490 -0.2650 C.3 1 UNK 0.0866 8 H -4.2940 -0.4690 -0.0700 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 8 1 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF01784_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1360 -3.8580 0.0170 C.3 1 UNK -0.0040 2 C1 1.4260 -4.6890 -0.0700 C.3 1 UNK 0.0093 3 C2 -0.4570 -3.4440 -1.3310 C.3 1 UNK -0.0264 4 C3 2.6530 -3.9840 -0.6440 C.3 1 UNK 0.0885 5 O 3.9810 -2.9180 1.0590 O.2 1 UNK -0.2717 6 C4 3.1380 -2.7980 0.1760 C.2 1 UNK 0.2607 7 N 2.5180 -1.6250 -0.2470 N.am 1 UNK -0.0878 8 H -1.4230 -2.9290 -1.2180 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 2 1 3 2 4 1 4 3 8 1 5 4 6 1 6 5 6 2 7 6 7 am @MOLECULE FDBF01784_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5270 -2.6760 0.3450 C.3 1 UNK -0.0220 2 C1 1.4190 -2.9650 1.8470 C.3 1 UNK -0.0045 3 O 5.7440 -2.0310 -0.4280 O.2 1 UNK -0.2717 4 C2 5.1850 -1.2740 0.3610 C.2 1 UNK 0.2607 5 N 5.7980 -0.2330 1.0430 N.am 1 UNK -0.0878 6 C3 3.7070 -1.3710 0.7030 C.3 1 UNK 0.0882 7 C4 3.0120 -2.5140 -0.0380 C.3 1 UNK 0.0055 8 H 0.9220 -1.7940 0.0870 H 1 UNK 0.0316 @BOND 1 1 7 1 2 1 8 1 3 1 2 1 4 3 4 2 5 4 6 1 6 4 5 am 7 6 7 1 @MOLECULE FDBF01784_H_9 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8350 -8.1290 2.4500 C.2 1 UNK 0.2378 2 O 1.3640 -9.3860 2.6390 O.2 1 UNK -0.2736 3 N 1.2920 -7.2200 3.1720 N.am 1 UNK -0.2339 4 C1 4.2300 -7.4950 1.6770 C.3 1 UNK 0.0143 5 C2 4.1010 -8.9580 1.3990 C.3 1 UNK 0.0312 6 C3 2.8540 -8.0570 1.3550 C.3 1 UNK 0.0823 7 C4 5.6850 -10.2650 2.8140 C.2 1 UNK -0.0049 8 C5 4.4450 -9.8600 2.5110 C.2 1 UNK -0.0260 9 H 1.4450 -6.1380 3.0480 H 1 UNK 0.1728 @BOND 1 1 6 1 2 1 2 2 3 1 3 am 4 3 9 1 5 4 6 1 6 4 5 1 7 5 6 1 8 5 8 1 9 7 8 2 @MOLECULE FDBF01786_H_1 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2737 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2375 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.1980 4 O1 2.7190 1.2510 -1.2650 O.2 1 UNK -0.2715 5 C1 2.9750 0.7270 -0.1820 C.2 1 UNK 0.2613 6 N1 3.8940 1.2220 0.7310 N.am 1 UNK -0.2021 7 C2 4.6490 2.4260 0.4800 C.3 1 UNK 0.1386 8 C3 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1726 9 C4 2.9500 -1.8660 -0.1600 C.3 1 UNK 0.0270 10 C5 4.3920 -2.0080 0.3650 C.3 1 UNK 0.0022 11 C6 2.9800 -1.9410 -1.6990 C.3 1 UNK 0.0022 12 C7 2.1270 -3.0690 0.3510 C.3 1 UNK 0.0022 13 C8 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0609 14 H -2.0140 1.1280 0.2000 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 13 1 4 3 8 1 5 4 5 2 6 5 8 1 7 5 6 am 8 6 7 1 9 8 9 1 10 9 11 1 11 9 12 1 12 9 10 1 13 13 14 1 @MOLECULE FDBF01787_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2733 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2437 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2035 4 O1 -1.3720 -2.2070 0.0450 O.3 1 UNK -0.2272 5 C1 -2.1390 -1.0720 0.4180 C.3 1 UNK 0.1398 6 C2 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1385 7 C3 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.1153 8 H -3.1450 -1.1590 -0.0180 H 1 UNK 0.0666 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 6 1 5 4 5 1 6 5 7 1 7 5 8 1 @MOLECULE FDBF01787_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2733 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2438 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2100 4 O1 -1.3720 -2.2070 0.0450 O.3 1 UNK -0.2199 5 C1 -2.1390 -1.0720 0.4180 C.3 1 UNK 0.1917 6 C2 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0896 7 C3 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.1222 8 H 2.7530 -1.4770 -0.0210 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 6 1 5 4 5 1 6 5 7 1 7 6 8 1 @MOLECULE FDBF01787_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2736 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2395 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2037 4 O1 -1.3720 -2.2070 0.0450 O.3 1 UNK -0.2202 5 C1 -2.1390 -1.0720 0.4180 C.3 1 UNK 0.1869 6 C2 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1385 7 C3 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0892 8 H -2.0140 1.1280 0.2000 H 1 UNK 0.0435 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 6 1 5 4 5 1 6 5 7 1 7 7 8 1 @MOLECULE FDBF01787_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2733 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2431 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2035 4 O1 -1.3720 -2.2070 0.0450 O.3 1 UNK -0.2272 5 C1 -2.1390 -1.0720 0.4180 C.3 1 UNK 0.1393 6 C2 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1385 7 C3 -2.2500 1.4920 0.2960 C.3 1 UNK 0.0119 8 C4 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.1045 9 H -3.1450 -1.1590 -0.0180 H 1 UNK 0.0666 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 6 1 5 4 5 1 6 5 8 1 7 5 9 1 8 7 8 1 @MOLECULE FDBF01787_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2733 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2432 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2100 4 O1 -1.3720 -2.2070 0.0450 O.3 1 UNK -0.2199 5 C1 -2.1390 -1.0720 0.4180 C.3 1 UNK 0.1911 6 C2 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0896 7 C3 -2.2500 1.4920 0.2960 C.3 1 UNK 0.0124 8 C4 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.1111 9 H 2.7530 -1.4770 -0.0210 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 6 1 5 4 5 1 6 5 8 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF01787_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2733 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2432 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2035 4 O1 -1.3720 -2.2070 0.0450 O.3 1 UNK -0.2199 5 C1 -2.1390 -1.0720 0.4180 C.3 1 UNK 0.1908 6 C2 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1385 7 C3 -2.2500 1.4920 0.2960 C.3 1 UNK -0.0146 8 C4 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.1069 9 H -2.0260 2.3650 -0.3360 H 1 UNK 0.0318 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 6 1 5 4 5 1 6 5 8 1 7 7 9 1 8 7 8 1 @MOLECULE FDBF01787_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0920 -2.7750 1.0540 O.3 1 UNK -0.2199 2 C -3.2070 -1.3930 0.7340 C.3 1 UNK 0.1917 3 O1 -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2750 4 C1 -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2252 5 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3026 6 C2 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.1205 7 C3 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1107 8 H 1.0680 -2.2000 -0.8350 H 1 UNK 0.1495 @BOND 1 1 2 1 2 2 6 1 3 3 4 2 4 4 5 am 5 4 6 1 6 5 8 1 7 5 7 1 @MOLECULE FDBF01788_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4570 -1.9270 0.7500 C.3 1 UNK 0.0096 2 C1 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0868 3 C2 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.0896 4 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2734 5 C3 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2411 6 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2101 7 C4 -5.9070 -3.3580 0.4610 C.3 1 UNK 0.0005 8 C5 -7.0770 -3.7640 1.3430 C.3 1 UNK 0.0000 9 H -0.9190 -0.6580 -1.3300 H 1 UNK 0.0558 @BOND 1 1 2 1 2 1 7 1 3 2 5 1 4 3 9 1 5 3 6 1 6 4 5 2 7 5 6 am 8 7 8 1 @MOLECULE FDBF01788_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4570 -1.9270 0.7500 C.3 1 UNK 0.0096 2 C1 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0850 3 C2 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1107 4 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2751 5 C3 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2225 6 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.3027 7 C4 -5.9070 -3.3580 0.4610 C.3 1 UNK 0.0005 8 C5 -7.0770 -3.7640 1.3430 C.3 1 UNK 0.0000 9 H -2.2590 1.3200 -0.4060 H 1 UNK 0.1495 @BOND 1 1 2 1 2 1 7 1 3 2 5 1 4 3 6 1 5 4 5 2 6 5 6 am 7 6 9 1 8 7 8 1 @MOLECULE FDBF01788_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2734 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2411 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2101 4 C1 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0896 5 C2 -2.2500 1.4920 0.2960 C.3 1 UNK 0.0096 6 C3 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0868 7 C4 -1.9360 2.7180 -0.5910 C.3 1 UNK 0.0005 8 C5 -0.4590 3.0950 -0.4400 C.3 1 UNK 0.0000 9 C6 -2.8100 3.9260 -0.2520 C.3 1 UNK 0.0000 10 H 2.7530 -1.4770 -0.0210 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 4 10 1 6 5 7 1 7 5 6 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF01788_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2737 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2370 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2038 4 C1 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1385 5 C2 -2.2500 1.4920 0.2960 C.3 1 UNK 0.0049 6 C3 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0562 7 C4 -1.9360 2.7180 -0.5910 C.3 1 UNK 0.0002 8 C5 -0.4590 3.0950 -0.4400 C.3 1 UNK 0.0000 9 C6 -2.8100 3.9260 -0.2520 C.3 1 UNK 0.0000 10 H -1.9340 -0.6970 0.2860 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 5 7 1 6 5 6 1 7 6 10 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF01788_H_5 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.7560 -10.0170 0.8910 C.3 1 UNK 0.0002 2 C1 17.0110 -9.6860 2.1980 C.3 1 UNK 0.0000 3 C2 18.5910 -8.7990 0.4550 C.3 1 UNK 0.0000 4 C3 16.7420 -10.3630 -0.2150 C.3 1 UNK 0.0049 5 C4 16.0060 -11.6710 0.1340 C.3 1 UNK 0.0562 6 N 18.0170 -12.9820 0.4330 N.am 1 UNK -0.2038 7 C5 16.8590 -12.8500 -0.2410 C.2 1 UNK 0.2370 8 O 16.4910 -13.6250 -1.1100 O.2 1 UNK -0.2737 9 C6 18.8920 -14.0960 0.1200 C.3 1 UNK 0.1385 10 H 15.0390 -11.7040 -0.3900 H 1 UNK 0.0408 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 4 5 1 5 5 10 1 6 5 7 1 7 6 7 am 8 6 9 1 9 7 8 2 @MOLECULE FDBF01788_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5270 -2.6760 0.3450 C.3 1 UNK -0.0220 2 C1 1.4190 -2.9650 1.8470 C.3 1 UNK -0.0045 3 O 5.7440 -2.0310 -0.4280 O.2 1 UNK -0.2733 4 C2 5.1850 -1.2740 0.3610 C.2 1 UNK 0.2414 5 N 5.7980 -0.2330 1.0430 N.am 1 UNK -0.2035 6 C3 3.7070 -1.3710 0.7030 C.3 1 UNK 0.0865 7 C4 3.0120 -2.5140 -0.0380 C.3 1 UNK 0.0054 8 C5 7.1990 0.0890 0.8980 C.3 1 UNK 0.1385 9 H 0.9220 -1.7940 0.0870 H 1 UNK 0.0316 @BOND 1 1 7 1 2 1 9 1 3 1 2 1 4 3 4 2 5 4 6 1 6 4 5 am 7 5 8 1 8 6 7 1 @MOLECULE FDBF01788_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6720 2.7250 0.4840 C.3 1 UNK -0.0264 2 C1 -2.2950 2.4660 -0.1330 C.3 1 UNK -0.0040 3 C2 -1.4230 3.7220 -0.0940 C.3 1 UNK 0.0093 4 C3 -0.0380 3.4550 -0.6780 C.3 1 UNK 0.0868 5 C4 2.3850 0.5630 -0.3470 C.3 1 UNK 0.1385 6 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2733 7 C5 0.6970 2.3460 0.0540 C.2 1 UNK 0.2414 8 N 1.5640 1.6660 -0.7900 N.am 1 UNK -0.2035 9 H -4.2870 1.8130 0.4800 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 3 4 1 5 4 7 1 6 5 8 1 7 6 7 2 8 7 8 am @MOLECULE FDBF01790_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6730 -0.5830 0.2040 C.ar 1 UNK -0.0118 2 C1 0.8050 0.4890 0.4150 C.ar 1 UNK -0.0037 3 C2 -0.5810 0.3320 0.2500 C.ar 1 UNK -0.0003 4 C3 -1.0940 -0.9290 -0.1360 C.ar 1 UNK -0.0006 5 C4 -0.2060 -1.9970 -0.3440 C.ar 1 UNK -0.0003 6 C5 1.1680 -1.8240 -0.1750 C.ar 1 UNK -0.0037 7 C6 -2.4800 -1.0850 -0.3010 C.ar 1 UNK -0.0083 8 C7 -3.3470 -0.0130 -0.0900 C.ar 1 UNK -0.0451 9 C8 -2.8430 1.2270 0.2890 C.ar 1 UNK -0.0083 10 C9 -1.4690 1.4000 0.4580 C.ar 1 UNK -0.0006 11 C10 3.1420 -0.4000 0.3840 C.3 1 UNK 0.1256 12 C11 3.5460 -0.0030 1.8180 C.3 1 UNK 0.0166 13 O 5.0780 0.7630 -0.4700 O.co2 1 UNK -0.2453 14 C12 3.7330 0.6150 -0.6000 C.2 1 UNK 0.3683 15 O1 3.0800 1.2330 -1.4310 O.co2 1 UNK -0.2453 16 H -4.4310 -0.1490 -0.2210 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 10 ar 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 7 8 ar 11 8 16 1 12 8 9 ar 13 9 10 ar 14 11 14 1 15 11 12 1 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01792_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3260 1.2860 -0.8600 C.3 1 UNK 0.0547 2 C1 0.3740 1.8410 -2.2690 C.3 1 UNK 0.0050 3 O 1.8400 2.5560 0.4530 O.2 1 UNK -0.2752 4 C2 1.6490 1.5120 -0.1720 C.2 1 UNK 0.2215 5 N 2.5840 0.4920 -0.2990 N.am 1 UNK -0.2732 6 C3 4.0060 0.6980 -0.0360 C.3 1 UNK 0.0758 7 C4 4.6050 -0.7020 -0.2000 C.3 1 UNK 0.0204 8 C5 3.8070 -1.2530 -1.3730 C.3 1 UNK 0.0331 9 C6 2.3890 -0.7650 -1.0360 C.3 1 UNK 0.1790 10 C7 6.1150 -0.6170 -0.3170 C.3 1 UNK 0.0017 11 C8 6.6720 0.0090 0.9710 C.3 1 UNK 0.0001 12 C9 5.9810 1.3280 1.3530 C.3 1 UNK 0.0017 13 C10 4.4450 1.2550 1.3140 C.3 1 UNK 0.0198 14 O1 1.5080 -2.9270 -0.7730 O.co2 1 UNK -0.2438 15 C11 1.6870 -1.7420 -0.1410 C.2 1 UNK 0.3825 16 O2 1.3260 -1.5100 1.0030 O.co2 1 UNK -0.2438 17 H -0.4380 1.8000 -0.2580 H 1 UNK 0.0408 @BOND 1 1 2 1 2 1 17 1 3 1 4 1 4 3 4 2 5 4 5 am 6 5 9 1 7 5 6 1 8 6 7 1 9 6 13 1 10 7 8 1 11 7 10 1 12 8 9 1 13 9 15 1 14 10 11 1 15 11 12 1 16 12 13 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01792_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8400 2.5560 0.4530 O.2 1 UNK -0.2793 2 C 1.6490 1.5120 -0.1720 C.2 1 UNK 0.2040 3 N 2.5840 0.4920 -0.2990 N.am 1 UNK -0.2761 4 C1 4.0060 0.6980 -0.0360 C.3 1 UNK 0.0755 5 C2 4.6050 -0.7020 -0.2000 C.3 1 UNK 0.0204 6 C3 3.8070 -1.2530 -1.3730 C.3 1 UNK 0.0331 7 C4 2.3890 -0.7650 -1.0360 C.3 1 UNK 0.1788 8 C5 6.1150 -0.6170 -0.3170 C.3 1 UNK 0.0017 9 C6 6.6720 0.0090 0.9710 C.3 1 UNK 0.0001 10 C7 5.9810 1.3280 1.3530 C.3 1 UNK 0.0017 11 C8 4.4450 1.2550 1.3140 C.3 1 UNK 0.0198 12 O1 1.5080 -2.9270 -0.7730 O.co2 1 UNK -0.2438 13 C9 1.6870 -1.7420 -0.1410 C.2 1 UNK 0.3825 14 O2 1.3260 -1.5100 1.0030 O.co2 1 UNK -0.2438 15 H 0.6840 1.3470 -0.6740 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 15 1 3 2 3 am 4 3 7 1 5 3 4 1 6 4 5 1 7 4 11 1 8 5 6 1 9 5 8 1 10 6 7 1 11 7 13 1 12 8 9 1 13 9 10 1 14 10 11 1 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01792_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5120 0.4810 1.8880 C.3 1 UNK 0.0547 2 C1 0.2010 0.4810 3.3710 C.3 1 UNK 0.0050 3 O -0.5690 2.3700 0.9360 O.2 1 UNK -0.2752 4 C2 -0.6030 1.1520 1.1270 C.2 1 UNK 0.2215 5 N -1.6180 0.3250 0.6660 N.am 1 UNK -0.2732 6 C3 -2.8520 0.8780 0.1020 C.3 1 UNK 0.0758 7 C4 -3.9080 -0.1630 0.4900 C.3 1 UNK 0.0204 8 C5 -3.1420 -1.4840 0.3710 C.3 1 UNK 0.0331 9 C6 -1.7310 -1.1260 0.8500 C.3 1 UNK 0.1790 10 C7 -5.2000 -0.0950 -0.3180 C.3 1 UNK 0.0017 11 C8 -4.9820 0.1060 -1.8140 C.3 1 UNK 0.0001 12 C9 -4.0600 1.2890 -2.0870 C.3 1 UNK 0.0017 13 C10 -2.7100 1.0960 -1.4090 C.3 1 UNK 0.0198 14 O1 -0.3390 -2.9890 0.5300 O.co2 1 UNK -0.2438 15 C11 -0.7200 -1.8090 -0.0180 C.2 1 UNK 0.3825 16 O2 -0.2940 -1.3710 -1.0760 O.co2 1 UNK -0.2438 17 H 1.4300 1.0500 1.6770 H 1 UNK 0.0408 @BOND 1 1 4 1 2 1 17 1 3 1 2 1 4 3 4 2 5 4 5 am 6 5 6 1 7 5 9 1 8 6 13 1 9 6 7 1 10 7 10 1 11 7 8 1 12 8 9 1 13 9 15 1 14 10 11 1 15 11 12 1 16 12 13 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01792_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5690 2.3700 0.9360 O.2 1 UNK -0.2793 2 C -0.6030 1.1520 1.1270 C.2 1 UNK 0.2040 3 N -1.6180 0.3250 0.6660 N.am 1 UNK -0.2761 4 C1 -2.8520 0.8780 0.1020 C.3 1 UNK 0.0755 5 C2 -3.9080 -0.1630 0.4900 C.3 1 UNK 0.0204 6 C3 -3.1420 -1.4840 0.3710 C.3 1 UNK 0.0331 7 C4 -1.7310 -1.1260 0.8500 C.3 1 UNK 0.1788 8 C5 -5.2000 -0.0950 -0.3180 C.3 1 UNK 0.0017 9 C6 -4.9820 0.1060 -1.8140 C.3 1 UNK 0.0001 10 C7 -4.0600 1.2890 -2.0870 C.3 1 UNK 0.0017 11 C8 -2.7100 1.0960 -1.4090 C.3 1 UNK 0.0198 12 O1 -0.3390 -2.9890 0.5300 O.co2 1 UNK -0.2438 13 C9 -0.7200 -1.8090 -0.0180 C.2 1 UNK 0.3825 14 O2 -0.2940 -1.3710 -1.0760 O.co2 1 UNK -0.2438 15 H 0.2100 0.6630 1.6820 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 15 1 4 3 4 1 5 3 7 1 6 4 11 1 7 4 5 1 8 5 8 1 9 5 6 1 10 6 7 1 11 7 13 1 12 8 9 1 13 9 10 1 14 10 11 1 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01793_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.pl3 1 UNK -0.2488 2 N1 0.2750 -2.1330 1.0850 N.ar 1 UNK -0.2280 3 C 0.5720 -1.1440 0.2020 C.ar 1 UNK 0.1441 4 C1 1.1590 -1.3870 -1.0370 C.ar 1 UNK 0.0356 5 C2 1.4540 -2.7010 -1.3840 C.ar 1 UNK 0.0045 6 C3 1.1590 -3.7310 -0.4980 C.ar 1 UNK 0.0208 7 C4 0.5750 -3.3970 0.7140 C.ar 1 UNK 0.1004 8 H 0.8930 1.0190 0.1600 H 1 UNK 0.1715 @BOND 1 1 8 1 2 1 3 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01793_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.pl3 1 UNK -0.2488 2 N1 0.2750 -2.1330 1.0850 N.ar 1 UNK -0.2280 3 C 0.5720 -1.1440 0.2020 C.ar 1 UNK 0.1441 4 C1 1.1590 -1.3870 -1.0370 C.ar 1 UNK 0.0356 5 C2 1.4540 -2.7010 -1.3840 C.ar 1 UNK 0.0045 6 C3 1.1590 -3.7310 -0.4980 C.ar 1 UNK 0.0208 7 C4 0.5750 -3.3970 0.7140 C.ar 1 UNK 0.1004 8 H -0.5680 0.4130 1.1980 H 1 UNK 0.1715 @BOND 1 1 3 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01793_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 19.5920 -7.4620 0.3610 S.O2 1 UNK 0.0535 2 N 20.6830 -8.5170 -0.1480 N.pl3 1 UNK -0.0844 3 O 19.8550 -7.1510 1.7530 O.2 1 UNK -0.1563 4 O1 19.4890 -6.3920 -0.6130 O.2 1 UNK -0.1563 5 C 21.9930 -8.1950 -0.2440 C.ar 1 UNK 0.1710 6 C1 22.4460 -6.9180 0.1010 C.ar 1 UNK 0.0376 7 C2 23.8060 -6.6210 -0.0100 C.ar 1 UNK 0.0046 8 C3 24.6860 -7.6060 -0.4630 C.ar 1 UNK 0.0208 9 C4 24.1820 -8.8660 -0.7940 C.ar 1 UNK 0.1004 10 N1 22.8630 -9.1300 -0.6790 N.ar 1 UNK -0.2259 11 H 18.6840 -8.0800 0.3050 H 1 UNK 0.2351 @BOND 1 1 4 2 2 1 2 1 3 1 11 1 4 1 3 2 5 2 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01793_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.3820 -1.6780 0.0070 N.ar 1 UNK -0.2359 2 C 0.2820 -0.4770 0.0360 C.ar 1 UNK 0.0382 3 C1 -0.4240 0.7380 0.0510 C.ar 1 UNK 0.0107 4 C2 -1.8150 0.7220 0.0350 C.ar 1 UNK 0.0039 5 C3 -2.4900 -0.4940 0.0050 C.ar 1 UNK 0.0376 6 C4 -1.7330 -1.6550 -0.0080 C.ar 1 UNK 0.1691 7 N1 -2.4120 -2.8990 -0.0400 N.pl3 1 UNK -0.1072 8 H 1.3810 -0.4500 0.0470 H 1 UNK 0.0836 @BOND 1 1 6 ar 2 1 2 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 @MOLECULE FDBF01793_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8840 -0.3790 -0.1150 N.pl3 1 UNK -0.2488 2 N1 0.6560 -0.5030 -0.7290 N.ar 1 UNK -0.2280 3 C 1.7100 -1.0540 -0.0920 C.ar 1 UNK 0.1441 4 C1 1.5600 -2.2800 0.5650 C.ar 1 UNK 0.0356 5 C2 0.3210 -2.9240 0.5530 C.ar 1 UNK 0.0045 6 C3 -0.7500 -2.3300 -0.1170 C.ar 1 UNK 0.0208 7 C4 -0.5520 -1.1050 -0.7560 C.ar 1 UNK 0.1004 8 H 3.8540 -0.7550 0.2410 H 1 UNK 0.1715 @BOND 1 1 3 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01793_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.6930 4.0260 -0.9600 C.ar 1 UNK -0.0038 2 C1 7.4410 3.7750 -0.3910 C.ar 1 UNK 0.0370 3 C2 6.4890 4.7790 -0.2970 C.ar 1 UNK 0.1697 4 N 6.7830 6.0330 -0.6900 N.ar 1 UNK -0.2266 5 C3 8.0260 6.2620 -1.2050 C.ar 1 UNK 0.0921 6 C4 9.0350 5.3080 -1.3740 C.ar 1 UNK -0.0257 7 N1 5.1990 4.5560 0.1770 N.pl3 1 UNK -0.1072 8 H 10.0460 5.5040 -1.7620 H 1 UNK 0.0646 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 6 8 1 @MOLECULE FDBF01795_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.0350 0.4330 -1.6160 N.ar 1 UNK -0.2292 2 C -4.8080 0.0290 -0.3390 C.ar 1 UNK 0.1317 3 C1 -5.1110 0.8170 0.7690 C.ar 1 UNK 0.0343 4 C2 -5.6710 2.0720 0.5570 C.ar 1 UNK 0.0045 5 C3 -5.9130 2.5090 -0.7400 C.ar 1 UNK 0.0208 6 C4 -5.5800 1.6590 -1.7830 C.ar 1 UNK 0.1003 7 N1 -4.2450 -1.2330 -0.1080 N.pl3 1 UNK -0.2918 8 C5 -3.9070 -2.1020 -1.2370 C.3 1 UNK 0.1135 9 C6 -3.9720 -1.7030 1.2300 C.3 1 UNK 0.0877 10 C7 -2.5800 -1.2710 1.6590 C.3 1 UNK -0.0048 11 H -1.8340 -1.7170 0.9840 H 1 UNK 0.0330 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF01795_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.pl3 1 UNK -0.3181 2 N1 0.2750 -2.1330 1.0850 N.ar 1 UNK -0.2294 3 C 0.5720 -1.1440 0.2020 C.ar 1 UNK 0.1285 4 C1 1.1590 -1.3870 -1.0370 C.ar 1 UNK 0.0341 5 C2 1.4540 -2.7010 -1.3840 C.ar 1 UNK 0.0045 6 C3 1.1590 -3.7310 -0.4980 C.ar 1 UNK 0.0208 7 C4 0.5750 -3.3970 0.7140 C.ar 1 UNK 0.1003 8 C5 1.0840 1.2790 0.0430 C.3 1 UNK 0.0882 9 C6 2.5160 1.1290 0.5400 C.3 1 UNK 0.0230 10 H -0.5680 0.4130 1.1980 H 1 UNK 0.1482 @BOND 1 1 8 1 2 1 3 1 3 1 10 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF01795_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.pl3 1 UNK -0.2972 2 N1 0.2750 -2.1330 1.0850 N.ar 1 UNK -0.2292 3 C 0.5720 -1.1440 0.2020 C.ar 1 UNK 0.1314 4 C1 1.1590 -1.3870 -1.0370 C.ar 1 UNK 0.0343 5 C2 1.4540 -2.7010 -1.3840 C.ar 1 UNK 0.0045 6 C3 1.1590 -3.7310 -0.4980 C.ar 1 UNK 0.0208 7 C4 0.5750 -3.3970 0.7140 C.ar 1 UNK 0.1003 8 C5 1.0840 1.2790 0.0430 C.3 1 UNK 0.0919 9 C6 2.5160 1.1290 0.5400 C.3 1 UNK 0.0232 10 C7 -0.8490 0.4880 1.4170 C.3 1 UNK 0.0662 11 H -1.7710 0.6130 0.8310 H 1 UNK 0.0538 @BOND 1 1 8 1 2 1 3 1 3 1 10 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 10 11 1 @MOLECULE FDBF01795_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8870 0.1000 0.6150 N.pl3 1 UNK -0.3181 2 N1 1.3370 -2.2090 0.9940 N.ar 1 UNK -0.2294 3 C 1.3670 -1.1280 0.1630 C.ar 1 UNK 0.1285 4 C1 1.8660 -1.2000 -1.1390 C.ar 1 UNK 0.0341 5 C2 2.3490 -2.4180 -1.6040 C.ar 1 UNK 0.0045 6 C3 2.3260 -3.5320 -0.7720 C.ar 1 UNK 0.0208 7 C4 1.8150 -3.3760 0.5070 C.ar 1 UNK 0.1003 8 C5 1.4490 1.3520 0.1200 C.3 1 UNK 0.0882 9 C6 2.9320 1.4370 0.4690 C.3 1 UNK 0.0230 10 H 0.0810 0.1540 1.3620 H 1 UNK 0.1482 @BOND 1 1 8 1 2 1 3 1 3 1 10 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF01795_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2920 1.3150 0.0740 C.3 1 UNK 0.1093 2 C1 2.7620 1.2600 0.4700 C.3 1 UNK -0.0029 3 N 0.8040 -2.1700 1.0720 N.ar 1 UNK -0.2277 4 C2 0.9680 -1.1420 0.1980 C.ar 1 UNK 0.1475 5 C3 1.4850 -1.3130 -1.0830 C.ar 1 UNK 0.0358 6 C4 1.8480 -2.5930 -1.4860 C.ar 1 UNK 0.0045 7 C5 1.6900 -3.6620 -0.6110 C.ar 1 UNK 0.0208 8 C6 1.1690 -3.4000 0.6460 C.ar 1 UNK 0.1004 9 N1 0.6060 0.1550 0.5900 N.pl3 1 UNK -0.2207 10 H 3.3010 2.1290 0.0650 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 9 1 3 2 10 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF01797_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.pl3 1 UNK -0.3145 2 N1 0.2750 -2.1330 1.0850 N.ar 1 UNK -0.2294 3 C 0.5720 -1.1440 0.2020 C.ar 1 UNK 0.1287 4 C1 1.1590 -1.3870 -1.0370 C.ar 1 UNK 0.0341 5 C2 1.4540 -2.7010 -1.3840 C.ar 1 UNK 0.0045 6 C3 1.1590 -3.7310 -0.4980 C.ar 1 UNK 0.0208 7 C4 0.5750 -3.3970 0.7140 C.ar 1 UNK 0.1003 8 C5 -0.8490 0.4880 1.4170 C.3 1 UNK 0.1154 9 C6 -2.1100 0.6580 0.6160 C.ar 1 UNK -0.0026 10 C7 -2.4550 1.9170 0.1410 C.ar 1 UNK -0.0026 11 C8 -3.6250 2.0750 -0.6020 C.ar 1 UNK -0.0003 12 C9 -4.4400 0.9730 -0.8630 C.ar 1 UNK -0.0000 13 C10 -4.0850 -0.2870 -0.3810 C.ar 1 UNK -0.0003 14 C11 -2.9140 -0.4450 0.3620 C.ar 1 UNK -0.0026 15 H 0.8930 1.0190 0.1600 H 1 UNK 0.1485 @BOND 1 1 15 1 2 1 3 1 3 1 8 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01797_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.pl3 1 UNK -0.2931 2 N1 0.2750 -2.1330 1.0850 N.ar 1 UNK -0.2292 3 C 0.5720 -1.1440 0.2020 C.ar 1 UNK 0.1317 4 C1 1.1590 -1.3870 -1.0370 C.ar 1 UNK 0.0343 5 C2 1.4540 -2.7010 -1.3840 C.ar 1 UNK 0.0045 6 C3 1.1590 -3.7310 -0.4980 C.ar 1 UNK 0.0208 7 C4 0.5750 -3.3970 0.7140 C.ar 1 UNK 0.1003 8 C5 1.0840 1.2790 0.0430 C.3 1 UNK 0.0665 9 C6 -0.8490 0.4880 1.4170 C.3 1 UNK 0.1186 10 C7 -2.1100 0.6580 0.6160 C.ar 1 UNK -0.0024 11 C8 -2.4550 1.9170 0.1410 C.ar 1 UNK -0.0026 12 C9 -3.6250 2.0750 -0.6020 C.ar 1 UNK -0.0003 13 C10 -4.4400 0.9730 -0.8630 C.ar 1 UNK -0.0000 14 C11 -4.0850 -0.2870 -0.3810 C.ar 1 UNK -0.0003 15 C12 -2.9140 -0.4450 0.3620 C.ar 1 UNK -0.0026 16 H 2.1180 1.1710 0.4020 H 1 UNK 0.0538 @BOND 1 1 8 1 2 1 3 1 3 1 9 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 16 1 11 9 10 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01797_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8870 0.1000 0.6150 N.pl3 1 UNK -0.2154 2 N1 1.3370 -2.2090 0.9940 N.ar 1 UNK -0.2277 3 C 1.3670 -1.1280 0.1630 C.ar 1 UNK 0.1478 4 C1 1.8660 -1.2000 -1.1390 C.ar 1 UNK 0.0358 5 C2 2.3490 -2.4180 -1.6040 C.ar 1 UNK 0.0045 6 C3 2.3260 -3.5320 -0.7720 C.ar 1 UNK 0.0208 7 C4 1.8150 -3.3760 0.5070 C.ar 1 UNK 0.1004 8 C5 -0.1800 0.1710 1.6040 C.3 1 UNK 0.1402 9 C6 -1.5420 0.1690 0.9620 C.ar 1 UNK -0.0006 10 C7 -2.1850 -1.0380 0.7300 C.ar 1 UNK -0.0032 11 C8 -3.4460 -1.0410 0.1340 C.ar 1 UNK -0.0086 12 C9 -4.0510 0.1650 -0.2240 C.ar 1 UNK -0.0451 13 C10 -3.3940 1.3720 0.0140 C.ar 1 UNK -0.0086 14 C11 -2.1330 1.3740 0.6100 C.ar 1 UNK -0.0032 15 H -5.0450 0.1620 -0.6930 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 14 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 15 1 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01797_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8870 0.1000 0.6150 N.pl3 1 UNK -0.2874 2 N1 1.3370 -2.2090 0.9940 N.ar 1 UNK -0.2292 3 C 1.3670 -1.1280 0.1630 C.ar 1 UNK 0.1320 4 C1 1.8660 -1.2000 -1.1390 C.ar 1 UNK 0.0343 5 C2 2.3490 -2.4180 -1.6040 C.ar 1 UNK 0.0045 6 C3 2.3260 -3.5320 -0.7720 C.ar 1 UNK 0.0208 7 C4 1.8150 -3.3760 0.5070 C.ar 1 UNK 0.1003 8 C5 1.4490 1.3520 0.1200 C.3 1 UNK 0.1139 9 C6 -0.1800 0.1710 1.6040 C.3 1 UNK 0.1189 10 C7 -1.5420 0.1690 0.9620 C.ar 1 UNK -0.0024 11 C8 -2.1850 -1.0380 0.7300 C.ar 1 UNK -0.0032 12 C9 -3.4460 -1.0410 0.1340 C.ar 1 UNK -0.0086 13 C10 -4.0510 0.1650 -0.2240 C.ar 1 UNK -0.0451 14 C11 -3.3940 1.3720 0.0140 C.ar 1 UNK -0.0086 15 C12 -2.1330 1.3740 0.6100 C.ar 1 UNK -0.0032 16 H -5.0450 0.1620 -0.6930 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 3 1 3 1 9 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 9 10 1 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 16 1 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01799_H_10 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 12.8120 -4.6470 3.4730 N.3 1 UNK -0.2136 2 C 13.8220 -2.4360 2.6200 C.3 1 UNK -0.0075 3 C1 14.0530 -3.9190 3.0320 C.3 1 UNK 0.0846 4 C2 11.3830 -3.9490 5.3590 C.ar 1 UNK -0.0048 5 C3 11.5170 -2.7640 6.0950 C.ar 1 UNK -0.0029 6 C4 10.4560 -1.8540 6.1430 C.ar 1 UNK -0.0003 7 C5 9.2730 -2.0750 5.3650 C.ar 1 UNK -0.0000 8 C6 9.0680 -3.4000 4.8840 C.ar 1 UNK -0.0003 9 C7 10.1300 -4.2970 4.8280 C.ar 1 UNK -0.0029 10 C8 12.5740 -4.7680 4.9760 C.3 1 UNK 0.1150 11 H 13.4630 -2.3330 1.5850 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 10 1 3 2 11 1 4 2 3 1 5 4 9 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF01799_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2920 -0.9810 1.5620 N.3 1 UNK -0.2681 2 C 3.2360 -2.2540 2.2840 C.3 1 UNK 0.0899 3 C1 3.3150 0.1380 2.4940 C.3 1 UNK 0.0679 4 C2 1.9230 0.4120 3.0380 C.3 1 UNK -0.0090 5 C3 4.4630 -0.9480 0.6830 C.3 1 UNK 0.0992 6 C4 4.3180 0.0810 -0.4060 C.ar 1 UNK -0.0061 7 C5 5.4490 0.7100 -0.9260 C.ar 1 UNK -0.0029 8 C6 5.3150 1.6640 -1.9350 C.ar 1 UNK -0.0003 9 C7 4.0500 1.9880 -2.4250 C.ar 1 UNK -0.0000 10 C8 2.9180 1.3600 -1.9040 C.ar 1 UNK -0.0003 11 C9 3.0520 0.4060 -0.8950 C.ar 1 UNK -0.0029 12 H 1.2590 0.6680 2.1990 H 1 UNK 0.0327 @BOND 1 1 5 1 2 1 2 1 3 1 3 1 4 3 4 1 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01799_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.3 1 UNK -0.2937 2 C 1.0840 1.2790 0.0430 C.3 1 UNK 0.0689 3 C1 2.5160 1.1290 0.5400 C.3 1 UNK 0.0185 4 C2 -0.8490 0.4880 1.4170 C.3 1 UNK 0.0956 5 C3 -2.1100 0.6580 0.6160 C.ar 1 UNK -0.0064 6 C4 -2.4550 1.9170 0.1410 C.ar 1 UNK -0.0029 7 C5 -3.6250 2.0750 -0.6020 C.ar 1 UNK -0.0003 8 C6 -4.4400 0.9730 -0.8630 C.ar 1 UNK -0.0000 9 C7 -4.0850 -0.2870 -0.3810 C.ar 1 UNK -0.0003 10 C8 -2.9140 -0.4450 0.3620 C.ar 1 UNK -0.0029 11 H 0.5100 -0.8580 0.2740 H 1 UNK 0.1236 @BOND 1 1 2 1 2 1 11 1 3 1 4 1 4 2 3 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01799_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2810 0.1850 0.5370 N.3 1 UNK -0.2136 2 C 1.0840 1.2790 0.0430 C.3 1 UNK 0.0846 3 C1 2.5160 1.1290 0.5400 C.3 1 UNK -0.0075 4 C2 -0.8490 0.4880 1.4170 C.3 1 UNK 0.1150 5 C3 -2.1100 0.6580 0.6160 C.ar 1 UNK -0.0048 6 C4 -2.4550 1.9170 0.1410 C.ar 1 UNK -0.0029 7 C5 -3.6250 2.0750 -0.6020 C.ar 1 UNK -0.0003 8 C6 -4.4400 0.9730 -0.8630 C.ar 1 UNK -0.0000 9 C7 -4.0850 -0.2870 -0.3810 C.ar 1 UNK -0.0003 10 C8 -2.9140 -0.4450 0.3620 C.ar 1 UNK -0.0029 11 H 3.1430 1.9450 0.1530 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01799_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0350 -0.0860 -0.4720 C.ar 1 UNK -0.0061 2 C1 -3.4950 -1.3930 -0.4010 C.ar 1 UNK -0.0029 3 C2 -4.8010 -1.6400 0.0230 C.ar 1 UNK -0.0003 4 C3 -5.6330 -0.5770 0.3710 C.ar 1 UNK -0.0000 5 C4 -5.1610 0.7330 0.2960 C.ar 1 UNK -0.0003 6 C5 -3.8550 0.9800 -0.1280 C.ar 1 UNK -0.0029 7 C6 -1.6250 0.1800 -0.9290 C.3 1 UNK 0.0989 8 N -0.6840 0.1940 0.1890 N.3 1 UNK -0.2728 9 C7 -1.0420 1.2350 1.1500 C.3 1 UNK 0.0896 10 C8 0.6830 0.4000 -0.2990 C.3 1 UNK 0.0357 11 C9 0.7510 1.7690 -0.9760 C.3 1 UNK 0.0127 12 H 1.3890 0.3090 0.5390 H 1 UNK 0.0485 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 10 1 10 8 9 1 11 10 11 1 12 10 12 1 @MOLECULE FDBF01799_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0956 2 C1 -1.6860 -1.1900 -0.6240 C.ar 1 UNK -0.0064 3 C2 -0.9670 -2.1800 0.0320 C.ar 1 UNK -0.0029 4 C3 -1.6210 -3.3350 0.4600 C.ar 1 UNK -0.0003 5 C4 -2.9870 -3.4890 0.2270 C.ar 1 UNK -0.0000 6 C5 -3.7000 -2.4890 -0.4340 C.ar 1 UNK -0.0003 7 C6 -3.0460 -1.3330 -0.8620 C.ar 1 UNK -0.0029 8 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2937 9 C7 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0689 10 C8 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0185 11 H -2.0290 1.3770 0.1900 H 1 UNK 0.1236 @BOND 1 1 2 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF01799_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.1146 2 C1 -1.6860 -1.1900 -0.6240 C.ar 1 UNK -0.0048 3 C2 -0.9670 -2.1800 0.0320 C.ar 1 UNK -0.0029 4 C3 -1.6210 -3.3350 0.4600 C.ar 1 UNK -0.0003 5 C4 -2.9870 -3.4890 0.2270 C.ar 1 UNK -0.0000 6 C5 -3.7000 -2.4890 -0.4340 C.ar 1 UNK -0.0003 7 C6 -3.0460 -1.3330 -0.8620 C.ar 1 UNK -0.0029 8 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2189 9 C7 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0514 10 C8 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0142 11 H 0.8040 1.9990 -0.6700 H 1 UNK 0.0499 @BOND 1 1 2 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 10 1 11 9 11 1 @MOLECULE FDBF01799_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0989 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0896 3 C2 -1.6860 -1.1900 -0.6240 C.ar 1 UNK -0.0061 4 C3 -0.9670 -2.1800 0.0320 C.ar 1 UNK -0.0029 5 C4 -1.6210 -3.3350 0.4600 C.ar 1 UNK -0.0003 6 C5 -2.9870 -3.4890 0.2270 C.ar 1 UNK -0.0000 7 C6 -3.7000 -2.4890 -0.4340 C.ar 1 UNK -0.0003 8 C7 -3.0460 -1.3330 -0.8620 C.ar 1 UNK -0.0029 9 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2728 10 C8 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0357 11 C9 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0127 12 H 0.8040 1.9990 -0.6700 H 1 UNK 0.0485 @BOND 1 1 3 1 2 1 9 1 3 2 9 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 11 10 11 1 12 10 12 1 @MOLECULE FDBF01799_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5970 0.5620 -0.8100 C.ar 1 UNK -0.0048 2 C1 2.2540 -0.6540 -0.6870 C.ar 1 UNK -0.0035 3 C2 3.6080 -0.6720 -0.3550 C.ar 1 UNK -0.0086 4 C3 4.2920 0.5260 -0.1490 C.ar 1 UNK -0.0451 5 C4 3.6220 1.7430 -0.2760 C.ar 1 UNK -0.0086 6 C5 2.2670 1.7610 -0.6080 C.ar 1 UNK -0.0035 7 C6 0.1340 0.5820 -1.1680 C.3 1 UNK 0.1150 8 C7 -2.1240 0.5750 -0.3560 C.3 1 UNK 0.0891 9 C8 -3.0430 0.5510 0.8780 C.3 1 UNK 0.0203 10 N -0.7140 0.5490 0.0150 N.3 1 UNK -0.2133 11 H 5.3600 0.5110 0.1130 H 1 UNK 0.0630 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 7 10 1 10 8 10 1 11 8 9 1 @MOLECULE FDBF01799_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1870 1.4960 -0.2930 C.ar 1 UNK -0.0048 2 C1 -5.3120 1.4120 -1.1020 C.ar 1 UNK -0.0029 3 C2 -6.2210 2.4700 -1.1260 C.ar 1 UNK -0.0003 4 C3 -5.9960 3.6010 -0.3410 C.ar 1 UNK -0.0000 5 C4 -4.8620 3.6740 0.4680 C.ar 1 UNK -0.0003 6 C5 -3.9530 2.6160 0.4920 C.ar 1 UNK -0.0029 7 C6 -2.8560 -0.5630 2.0320 C.3 1 UNK 0.0846 8 C7 -1.7280 -1.5810 2.0660 C.3 1 UNK -0.0075 9 C8 -3.2060 0.3540 -0.2670 C.3 1 UNK 0.1150 10 N -3.5420 -0.6300 0.7630 N.3 1 UNK -0.2136 11 H -1.0290 -1.3810 1.2400 H 1 UNK 0.0327 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF01800_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8420 1.0540 0.2170 C.3 1 UNK 0.0510 2 I -6.4050 -0.2260 0.2350 I 1 UNK 0.0180 3 C1 -4.4050 0.3340 0.2270 C.1 1 UNK -0.0296 4 C2 -3.2490 0.6580 0.2220 C.1 1 UNK -0.0852 5 H -1.2770 0.4080 -0.4710 H 1 UNK 0.0458 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 3 4 3 @MOLECULE FDBF01801_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4860 -1.0310 0.1400 C.1 1 UNK -0.0498 2 C1 -2.2290 -1.9440 0.3760 C.1 1 UNK -0.0119 3 O -0.5330 0.2910 -1.5660 O.3 1 UNK -0.2134 4 C2 -0.5760 0.0970 -0.1510 C.3 1 UNK 0.1947 5 H -0.9580 1.0150 0.3200 H 1 UNK 0.0805 @BOND 1 1 4 1 2 1 2 3 3 3 4 1 4 4 5 1 @MOLECULE FDBF01801_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8420 1.0540 0.2170 C.3 1 UNK 0.2150 2 O -1.1100 0.2170 -0.6750 O.3 1 UNK -0.3697 3 I -6.4050 -0.2260 0.2350 I 1 UNK 0.0181 4 C1 -4.4050 0.3340 0.2270 C.1 1 UNK -0.0268 5 C2 -3.2490 0.6580 0.2220 C.1 1 UNK -0.0483 6 H -0.0480 0.0480 -0.4430 H 1 UNK 0.2117 @BOND 1 1 2 1 2 1 5 1 3 2 6 1 4 3 4 1 5 4 5 3 @MOLECULE FDBF01802_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 I -6.4050 -0.2260 0.2350 I 1 UNK 0.0178 2 C -4.4050 0.3340 0.2270 C.1 1 UNK -0.0333 3 C1 -3.2490 0.6580 0.2220 C.1 1 UNK -0.1080 4 H -2.1910 0.9560 0.2180 H 1 UNK 0.1236 @BOND 1 1 2 1 2 2 3 3 3 3 4 1 @MOLECULE FDBF01803_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4740 -2.3130 -0.3840 O.2 1 UNK -0.2731 2 C -1.2430 -1.2810 0.2450 C.2 1 UNK 0.2467 3 N -1.4860 -1.1690 1.6020 N.am 1 UNK -0.1812 4 C1 -1.1950 0.0450 2.3200 C.3 1 UNK 0.2293 5 N1 -1.5350 1.2080 1.5420 N.am 1 UNK -0.1812 6 C2 -1.2840 1.2660 0.1820 C.2 1 UNK 0.2467 7 O1 -1.5350 2.2630 -0.4940 O.2 1 UNK -0.2731 8 C3 -0.6260 -0.0120 -0.4010 C.3 1 UNK 0.1223 9 C4 -0.9210 -0.0460 -1.9170 C.3 1 UNK 0.0135 10 C5 -2.4110 -0.0280 -2.1850 C.3 1 UNK 0.0007 11 H 0.4670 -0.0030 -0.2820 H 1 UNK 0.0497 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 am 7 6 7 2 8 6 8 1 9 8 9 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF01804_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9080 0.0010 -0.2340 C.ar 1 UNK -0.0100 2 C1 1.6010 -1.2020 -0.1750 C.ar 1 UNK -0.0037 3 C2 2.9870 -1.1910 -0.0240 C.ar 1 UNK -0.0003 4 C3 3.6700 0.0220 0.0650 C.ar 1 UNK -0.0000 5 C4 2.9650 1.2250 0.0040 C.ar 1 UNK -0.0003 6 C5 1.5790 1.2140 -0.1460 C.ar 1 UNK -0.0037 7 O -1.4740 -2.3130 -0.3840 O.2 1 UNK -0.2728 8 C6 -1.2430 -1.2810 0.2450 C.2 1 UNK 0.2505 9 N -1.4860 -1.1690 1.6020 N.am 1 UNK -0.1809 10 C7 -1.1950 0.0450 2.3200 C.3 1 UNK 0.2293 11 N1 -1.5350 1.2080 1.5420 N.am 1 UNK -0.1809 12 C8 -1.2840 1.2660 0.1820 C.2 1 UNK 0.2505 13 O1 -1.5350 2.2630 -0.4940 O.2 1 UNK -0.2728 14 C9 -0.6260 -0.0120 -0.4010 C.3 1 UNK 0.1410 15 H -0.8360 -0.0360 -1.4800 H 1 UNK 0.0540 @BOND 1 1 14 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 14 1 10 8 9 am 11 9 10 1 12 10 11 1 13 11 12 am 14 12 13 2 15 12 14 1 16 14 15 1 @MOLECULE FDBF01805_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4740 -2.3130 -0.3840 O.2 1 UNK -0.2731 2 C -1.2430 -1.2810 0.2450 C.2 1 UNK 0.2473 3 N -1.4860 -1.1690 1.6020 N.am 1 UNK -0.1812 4 C1 -1.1950 0.0450 2.3200 C.3 1 UNK 0.2293 5 N1 -1.5350 1.2080 1.5420 N.am 1 UNK -0.1812 6 C2 -1.2840 1.2660 0.1820 C.2 1 UNK 0.2473 7 O1 -1.5350 2.2630 -0.4940 O.2 1 UNK -0.2731 8 C3 -0.6260 -0.0120 -0.4010 C.3 1 UNK 0.1344 9 H -0.8360 -0.0360 -1.4800 H 1 UNK 0.0503 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 am 7 6 7 2 8 6 8 1 9 8 9 1 @MOLECULE FDBF01805_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4740 -2.3130 -0.3840 O.2 1 UNK -0.2731 2 C -1.2430 -1.2810 0.2450 C.2 1 UNK 0.2473 3 N -1.4860 -1.1690 1.6020 N.am 1 UNK -0.1812 4 C1 -1.1950 0.0450 2.3200 C.3 1 UNK 0.2293 5 N1 -1.5350 1.2080 1.5420 N.am 1 UNK -0.1812 6 C2 -1.2840 1.2660 0.1820 C.2 1 UNK 0.2473 7 O1 -1.5350 2.2630 -0.4940 O.2 1 UNK -0.2731 8 C3 -0.6260 -0.0120 -0.4010 C.3 1 UNK 0.1344 9 H 0.4670 -0.0030 -0.2820 H 1 UNK 0.0503 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 am 7 6 7 2 8 6 8 1 9 8 9 1 @MOLECULE FDBF01806_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 18.1320 -8.4570 0.2710 C.ar 1 UNK -0.0450 2 C1 18.1810 -9.8080 0.6230 C.ar 1 UNK -0.0070 3 C2 17.0230 -10.5870 0.5720 C.ar 1 UNK 0.0172 4 C3 15.8100 -10.0160 0.1770 C.ar 1 UNK 0.0867 5 C4 15.7600 -8.6610 -0.1650 C.ar 1 UNK 0.0172 6 C5 16.9190 -7.8810 -0.1140 C.ar 1 UNK -0.0070 7 N 14.7010 -10.7790 0.1310 N.pl3 1 UNK -0.1296 8 N1 13.5360 -10.2210 -0.2500 N.3 1 UNK 0.0043 9 H 19.0400 -7.8380 0.3270 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 @MOLECULE FDBF01807_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 19.5920 -7.4620 0.3610 S.O2 1 UNK 0.0942 2 N 20.6830 -8.5170 -0.1480 N.pl3 1 UNK -0.0772 3 O 19.8550 -7.1510 1.7530 O.2 1 UNK -0.1483 4 O1 19.4890 -6.3920 -0.6130 O.2 1 UNK -0.1483 5 C 18.1320 -8.4570 0.2710 C.ar 1 UNK 0.1271 6 C1 18.1810 -9.8080 0.6230 C.ar 1 UNK 0.0196 7 C2 17.0230 -10.5870 0.5720 C.ar 1 UNK -0.0070 8 C3 15.8100 -10.0160 0.1770 C.ar 1 UNK -0.0450 9 C4 15.7600 -8.6610 -0.1650 C.ar 1 UNK -0.0070 10 C5 16.9190 -7.8810 -0.1140 C.ar 1 UNK 0.0196 11 C6 21.9930 -8.1950 -0.2440 C.ar 1 UNK 0.1716 12 C7 22.4460 -6.9180 0.1010 C.ar 1 UNK 0.0376 13 C8 23.8060 -6.6210 -0.0100 C.ar 1 UNK 0.0046 14 C9 24.6860 -7.6060 -0.4630 C.ar 1 UNK 0.0208 15 C10 24.1820 -8.8660 -0.7940 C.ar 1 UNK 0.1004 16 N1 22.8630 -9.1300 -0.6790 N.ar 1 UNK -0.2259 17 H 14.9040 -10.6390 0.1400 H 1 UNK 0.0630 @BOND 1 1 4 2 2 1 2 1 3 1 5 1 4 1 3 2 5 2 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 17 1 12 9 10 ar 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01808_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.4280 -10.9850 -0.2990 C.ar 1 UNK -0.0447 2 C1 12.4790 -12.3410 0.0400 C.ar 1 UNK 0.0015 3 C2 11.3290 -13.1350 -0.0110 C.ar 1 UNK 0.1180 4 C3 10.1160 -12.5600 -0.4060 C.ar 1 UNK 0.2020 5 C4 10.0610 -11.2050 -0.7440 C.ar 1 UNK 0.0416 6 C5 11.2140 -10.4180 -0.6920 C.ar 1 UNK -0.0050 7 O 8.9570 -13.3260 -0.4650 O.3 1 UNK -0.2863 8 H 13.3320 -10.3610 -0.2590 H 1 UNK 0.0630 9 C6 11.4380 -14.5970 0.3650 C.2 1 UNK 0.3908 10 O1 12.5640 -15.0460 0.7110 O.co2 1 UNK -0.2404 11 O2 10.4140 -15.3300 0.3270 O.co2 1 UNK -0.2404 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 4 7 1 9 5 6 ar 10 9 11 ar 11 9 10 ar @MOLECULE FDBF01808_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0680 0.4690 1.7960 C.ar 1 UNK -0.0419 2 C1 -2.7070 -0.6140 1.2080 C.ar 1 UNK 0.0339 3 C2 -3.9310 -0.4230 0.5660 C.ar 1 UNK 0.2014 4 C3 -4.5030 0.8480 0.5180 C.ar 1 UNK 0.1185 5 C4 -3.8510 1.9290 1.1130 C.ar 1 UNK 0.0092 6 C5 -2.6280 1.7380 1.7550 C.ar 1 UNK -0.0079 7 O -5.8820 2.3210 -0.6690 O.co2 1 UNK -0.2404 8 C6 -5.7790 1.0690 -0.1480 C.2 1 UNK 0.3909 9 O1 -6.6860 0.2380 -0.2450 O.co2 1 UNK -0.2404 10 O2 -4.5510 -1.4920 -0.0090 O.3 1 UNK -0.2864 11 H -1.1040 0.3190 2.3030 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 6 ar 3 1 11 1 4 2 3 ar 5 3 10 1 6 3 4 ar 7 4 8 1 8 4 5 ar 9 5 6 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF01808_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0680 0.4690 1.7960 C.ar 1 UNK 0.0031 2 C1 -2.7070 -0.6140 1.2080 C.ar 1 UNK 0.0368 3 C2 -3.9310 -0.4230 0.5660 C.ar 1 UNK 0.1400 4 C3 -4.5030 0.8480 0.5180 C.ar 1 UNK 0.1133 5 C4 -3.8510 1.9290 1.1130 C.ar 1 UNK 0.0096 6 C5 -2.6280 1.7380 1.7550 C.ar 1 UNK 0.0004 7 O -5.8820 2.3210 -0.6690 O.co2 1 UNK -0.2404 8 C6 -5.7790 1.0690 -0.1480 C.2 1 UNK 0.3907 9 O1 -6.6860 0.2380 -0.2450 O.co2 1 UNK -0.2404 10 O2 -4.5510 -1.4920 -0.0090 O.3 1 UNK -0.5053 11 H -4.0050 -2.0180 -0.8050 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF01809_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7290 -0.6700 0.4890 N.ar 1 UNK -0.3158 2 C 3.1640 0.5660 0.0810 C.ar 1 UNK 0.0848 3 C1 3.9100 0.3080 -1.0650 C.ar 1 UNK 0.0982 4 N1 3.9290 -1.0390 -1.3450 N.ar 1 UNK -0.2351 5 C2 3.2120 -1.5950 -0.3950 C.ar 1 UNK 0.0978 6 C3 4.5100 1.3810 -1.7470 C.ar 1 UNK 0.0206 7 C4 4.3330 2.6750 -1.2430 C.ar 1 UNK 0.0019 8 C5 3.5780 2.9020 -0.0900 C.ar 1 UNK 0.0081 9 C6 2.9740 1.8460 0.6010 C.ar 1 UNK 0.0970 10 O 0.8800 2.3340 1.5280 O.co2 1 UNK -0.2405 11 C7 2.1960 2.1060 1.7980 C.2 1 UNK 0.3892 12 O1 2.6380 2.1290 2.9530 O.co2 1 UNK -0.2405 13 C8 1.9090 -0.9650 1.6430 C.3 1 UNK 0.1313 14 H 3.0130 -2.6730 -0.3060 H 1 UNK 0.1029 @BOND 1 1 5 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 9 ar 6 3 6 ar 7 3 4 ar 8 4 5 ar 9 5 14 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 11 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF01809_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7290 -0.6700 0.4890 N.ar 1 UNK -0.3132 2 C 3.1640 0.5660 0.0810 C.ar 1 UNK 0.0850 3 C1 3.9100 0.3080 -1.0650 C.ar 1 UNK 0.0990 4 N1 3.9290 -1.0390 -1.3450 N.ar 1 UNK -0.2239 5 C2 3.2120 -1.5950 -0.3950 C.ar 1 UNK 0.1782 6 C3 4.5100 1.3810 -1.7470 C.ar 1 UNK 0.0206 7 C4 4.3330 2.6750 -1.2430 C.ar 1 UNK 0.0019 8 C5 3.5780 2.9020 -0.0900 C.ar 1 UNK 0.0081 9 C6 2.9740 1.8460 0.6010 C.ar 1 UNK 0.0970 10 O 0.8800 2.3340 1.5280 O.co2 1 UNK -0.2405 11 C7 2.1960 2.1060 1.7980 C.2 1 UNK 0.3892 12 O1 2.6380 2.1290 2.9530 O.co2 1 UNK -0.2405 13 C8 1.9090 -0.9650 1.6430 C.3 1 UNK 0.0820 14 H 0.8390 -0.9390 1.3910 H 1 UNK 0.0571 @BOND 1 1 5 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 9 ar 6 3 6 ar 7 3 4 ar 8 4 5 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 11 1 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF01810_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4450 -0.9290 1.2980 C.ar 1 UNK 0.0004 2 C1 -0.0010 -1.5500 0.1390 C.ar 1 UNK -0.0030 3 C2 -1.3590 -1.5170 -0.1800 C.ar 1 UNK -0.0086 4 C3 -2.2570 -0.8640 0.6640 C.ar 1 UNK -0.0451 5 C4 -1.7990 -0.2440 1.8260 C.ar 1 UNK -0.0086 6 C5 -0.4420 -0.2770 2.1450 C.ar 1 UNK -0.0030 7 N 2.7290 -0.6700 0.4890 N.ar 1 UNK -0.3046 8 C6 3.1640 0.5660 0.0810 C.ar 1 UNK 0.0856 9 C7 3.9100 0.3080 -1.0650 C.ar 1 UNK 0.0990 10 N1 3.9290 -1.0390 -1.3450 N.ar 1 UNK -0.2239 11 C8 3.2120 -1.5950 -0.3950 C.ar 1 UNK 0.1788 12 C9 4.5100 1.3810 -1.7470 C.ar 1 UNK 0.0206 13 C10 4.3330 2.6750 -1.2430 C.ar 1 UNK 0.0019 14 C11 3.5780 2.9020 -0.0900 C.ar 1 UNK 0.0081 15 C12 2.9740 1.8460 0.6010 C.ar 1 UNK 0.0970 16 O 0.8800 2.3340 1.5280 O.co2 1 UNK -0.2405 17 C13 2.1960 2.1060 1.7980 C.2 1 UNK 0.3892 18 O1 2.6380 2.1290 2.9530 O.co2 1 UNK -0.2405 19 C14 1.9090 -0.9650 1.6430 C.3 1 UNK 0.1343 20 H -3.3280 -0.8390 0.4120 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 19 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 20 1 7 4 5 ar 8 5 6 ar 9 7 11 ar 10 7 8 ar 11 7 19 1 12 8 9 ar 13 8 15 ar 14 9 12 ar 15 9 10 ar 16 10 11 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 17 1 21 16 17 ar 22 17 18 ar @MOLECULE FDBF01810_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4450 -0.9290 1.2980 C.ar 1 UNK 0.0004 2 C1 -0.0010 -1.5500 0.1390 C.ar 1 UNK -0.0024 3 C2 -1.3590 -1.5170 -0.1800 C.ar 1 UNK -0.0003 4 C3 -2.2570 -0.8640 0.6640 C.ar 1 UNK -0.0000 5 C4 -1.7990 -0.2440 1.8260 C.ar 1 UNK -0.0003 6 C5 -0.4420 -0.2770 2.1450 C.ar 1 UNK -0.0024 7 N 2.7290 -0.6700 0.4890 N.ar 1 UNK -0.3136 8 C6 3.1640 0.5660 0.0810 C.ar 1 UNK 0.0850 9 C7 3.9100 0.3080 -1.0650 C.ar 1 UNK 0.0982 10 N1 3.9290 -1.0390 -1.3450 N.ar 1 UNK -0.2350 11 C8 3.2120 -1.5950 -0.3950 C.ar 1 UNK 0.0980 12 C9 4.5100 1.3810 -1.7470 C.ar 1 UNK 0.0206 13 C10 4.3330 2.6750 -1.2430 C.ar 1 UNK 0.0019 14 C11 3.5780 2.9020 -0.0900 C.ar 1 UNK 0.0081 15 C12 2.9740 1.8460 0.6010 C.ar 1 UNK 0.0970 16 O 0.8800 2.3340 1.5280 O.co2 1 UNK -0.2405 17 C13 2.1960 2.1060 1.7980 C.2 1 UNK 0.3892 18 O1 2.6380 2.1290 2.9530 O.co2 1 UNK -0.2405 19 C14 1.9090 -0.9650 1.6430 C.3 1 UNK 0.1336 20 H 3.0130 -2.6730 -0.3060 H 1 UNK 0.1029 @BOND 1 1 2 ar 2 1 19 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 ar 9 7 8 ar 10 7 19 1 11 8 9 ar 12 8 15 ar 13 9 12 ar 14 9 10 ar 15 10 11 ar 16 11 20 1 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 17 1 21 16 17 ar 22 17 18 ar @MOLECULE FDBF01814_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1490 0.9030 -0.0010 C.1 1 UNK -0.1124 2 C1 6.1890 0.2980 0.0080 C.1 1 UNK -0.0491 3 N 7.4220 -1.7740 0.0450 N.ar 1 UNK -0.2356 4 C2 7.4330 -0.4250 0.0200 C.ar 1 UNK 0.1223 5 C3 8.6420 0.2750 0.0040 C.ar 1 UNK 0.0276 6 C4 9.8420 -0.4400 0.0160 C.ar 1 UNK 0.0038 7 C5 9.8080 -1.8360 0.0420 C.ar 1 UNK 0.0207 8 C6 8.5700 -2.4840 0.0570 C.ar 1 UNK 0.0996 9 H 4.1980 1.4560 -0.0100 H 1 UNK 0.1232 @BOND 1 1 9 1 2 1 2 3 3 2 4 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01814_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1490 0.9030 -0.0010 C.1 1 UNK -0.0076 2 C1 6.1890 0.2980 0.0080 C.1 1 UNK -0.0319 3 N 7.4220 -1.7740 0.0450 N.ar 1 UNK -0.2362 4 C2 7.4330 -0.4250 0.0200 C.ar 1 UNK 0.1234 5 C3 8.6420 0.2750 0.0040 C.ar 1 UNK 0.0270 6 C4 9.8420 -0.4400 0.0160 C.ar 1 UNK -0.0046 7 C5 9.8080 -1.8360 0.0420 C.ar 1 UNK -0.0258 8 C6 8.5700 -2.4840 0.0570 C.ar 1 UNK 0.0912 9 H 10.7440 -2.4140 0.0520 H 1 UNK 0.0646 @BOND 1 1 2 3 2 2 4 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 9 1 9 7 8 ar @MOLECULE FDBF01815_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.2590 -1.9720 0.0410 O.3 1 UNK -0.4454 2 C 11.0930 -2.6300 0.0550 C.2 1 UNK 0.3427 3 O1 11.0340 -3.8510 0.0780 O.2 1 UNK -0.2448 4 C1 13.3890 -2.8550 0.0560 C.3 1 UNK 0.2089 5 C2 14.6870 -2.0250 0.0390 C.3 1 UNK 0.0513 6 N 7.4220 -1.7740 0.0450 N.ar 1 UNK -0.2520 7 C3 7.4330 -0.4250 0.0200 C.ar 1 UNK 0.0367 8 C4 8.6420 0.2750 0.0040 C.ar 1 UNK 0.0108 9 C5 9.8420 -0.4400 0.0160 C.ar 1 UNK 0.0089 10 C6 9.8080 -1.8360 0.0420 C.ar 1 UNK 0.0947 11 C7 8.5700 -2.4840 0.0570 C.ar 1 UNK 0.1045 12 H 6.4830 0.1280 0.0110 H 1 UNK 0.0836 @BOND 1 1 2 1 2 1 4 1 3 2 10 1 4 2 3 2 5 4 5 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01815_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0210 -2.1380 -0.9660 N.ar 1 UNK -0.2520 2 C 1.1060 -1.2060 -0.6190 C.ar 1 UNK 0.0429 3 C1 -0.1310 -1.5210 -0.1190 C.ar 1 UNK 0.0854 4 C2 -0.4880 -2.8400 0.0490 C.ar 1 UNK 0.0089 5 C3 0.4270 -3.8290 -0.2960 C.ar 1 UNK 0.0208 6 C4 1.6570 -3.4290 -0.7940 C.ar 1 UNK 0.0981 7 C5 -4.7660 -0.6770 0.1570 C.3 1 UNK 0.0513 8 O -2.3880 -0.9250 0.0830 O.3 1 UNK -0.4454 9 C6 -1.1150 -0.4730 0.2520 C.2 1 UNK 0.3421 10 O1 -0.7940 0.6350 0.6520 O.2 1 UNK -0.2449 11 C7 -3.4240 -0.0070 0.4060 C.3 1 UNK 0.2089 12 H 1.3790 -0.1480 -0.7490 H 1 UNK 0.0838 @BOND 1 1 6 ar 2 1 2 ar 3 2 12 1 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 7 11 1 10 8 9 1 11 8 11 1 12 9 10 2 @MOLECULE FDBF01815_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0210 -2.1380 -0.9660 N.ar 1 UNK -0.2421 2 C 1.1060 -1.2060 -0.6190 C.ar 1 UNK 0.1053 3 C1 -0.1310 -1.5210 -0.1190 C.ar 1 UNK 0.0948 4 C2 -0.4880 -2.8400 0.0490 C.ar 1 UNK 0.0096 5 C3 0.4270 -3.8290 -0.2960 C.ar 1 UNK 0.0209 6 C4 1.6570 -3.4290 -0.7940 C.ar 1 UNK 0.0989 7 C5 -4.7660 -0.6770 0.1570 C.3 1 UNK 0.0213 8 O -2.3880 -0.9250 0.0830 O.3 1 UNK -0.4458 9 C6 -1.1150 -0.4730 0.2520 C.2 1 UNK 0.3427 10 O1 -0.7940 0.6350 0.6520 O.2 1 UNK -0.2448 11 C7 -3.4240 -0.0070 0.4060 C.3 1 UNK 0.2043 12 H -5.5930 0.0030 0.4110 H 1 UNK 0.0350 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 12 1 10 8 9 1 11 8 11 1 12 9 10 2 @MOLECULE FDBF01821_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7170 -0.6330 0.0720 C.3 1 UNK 0.0710 2 C1 -2.8560 -1.3110 -0.7110 C.3 1 UNK 0.0066 3 C2 -2.7310 -2.8350 -0.7450 C.3 1 UNK 0.0002 4 C3 -2.5930 -3.4210 0.6560 C.3 1 UNK 0.0000 5 C4 -1.4290 -2.7920 1.4130 C.3 1 UNK 0.0002 6 C5 -1.5440 -1.2680 1.4640 C.3 1 UNK 0.0066 7 O 0.5780 -0.1420 -0.0060 O.3 1 UNK -0.4446 8 C6 -0.4270 -0.7440 -0.7040 C.2 1 UNK 0.3123 9 O1 -0.3270 -1.2960 -1.7910 O.2 1 UNK -0.2505 10 C7 1.8650 -0.1750 -0.6300 C.3 1 UNK 0.2556 11 H -1.9230 0.4430 0.1740 H 1 UNK 0.0425 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 1 10 7 10 1 11 8 9 2 @MOLECULE FDBF01821_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7170 -0.6330 0.0720 C.3 1 UNK 0.0990 2 C1 -2.8560 -1.3110 -0.7110 C.3 1 UNK 0.0111 3 C2 -2.7310 -2.8350 -0.7450 C.3 1 UNK 0.0006 4 C3 -2.5930 -3.4210 0.6560 C.3 1 UNK 0.0000 5 C4 -1.4290 -2.7920 1.4130 C.3 1 UNK 0.0006 6 C5 -1.5440 -1.2680 1.4640 C.3 1 UNK 0.0111 7 O 0.5780 -0.1420 -0.0060 O.3 1 UNK -0.4531 8 C6 -0.4270 -0.7440 -0.7040 C.2 1 UNK 0.3161 9 O1 -0.3270 -1.2960 -1.7910 O.2 1 UNK -0.2501 10 C7 1.8650 -0.1750 -0.6300 C.3 1 UNK 0.1836 11 H 2.5880 0.3380 0.0220 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 8 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 7 10 1 10 8 9 2 11 10 11 1 @MOLECULE FDBF01822_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7170 -0.6330 0.0720 C.3 1 UNK 0.0710 2 C1 -2.8560 -1.3110 -0.7110 C.3 1 UNK 0.0066 3 C2 -2.7310 -2.8350 -0.7450 C.3 1 UNK 0.0002 4 C3 -2.5930 -3.4210 0.6560 C.3 1 UNK 0.0000 5 C4 -1.4290 -2.7920 1.4130 C.3 1 UNK 0.0002 6 C5 -1.5440 -1.2680 1.4640 C.3 1 UNK 0.0066 7 O 0.5780 -0.1420 -0.0060 O.3 1 UNK -0.4487 8 C6 -0.4270 -0.7440 -0.7040 C.2 1 UNK 0.3122 9 O1 -0.3270 -1.2960 -1.7910 O.2 1 UNK -0.2505 10 C7 1.8650 -0.1750 -0.6300 C.3 1 UNK 0.2085 11 C8 2.8640 0.5330 0.2710 C.3 1 UNK 0.0513 12 H -1.9230 0.4430 0.1740 H 1 UNK 0.0425 @BOND 1 1 2 1 2 1 8 1 3 1 12 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 1 10 7 10 1 11 8 9 2 12 10 11 1 @MOLECULE FDBF01822_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7170 -0.6330 0.0720 C.3 1 UNK 0.0991 2 C1 -2.8560 -1.3110 -0.7110 C.3 1 UNK 0.0111 3 C2 -2.7310 -2.8350 -0.7450 C.3 1 UNK 0.0006 4 C3 -2.5930 -3.4210 0.6560 C.3 1 UNK 0.0000 5 C4 -1.4290 -2.7920 1.4130 C.3 1 UNK 0.0006 6 C5 -1.5440 -1.2680 1.4640 C.3 1 UNK 0.0111 7 O 0.5780 -0.1420 -0.0060 O.3 1 UNK -0.4489 8 C6 -0.4270 -0.7440 -0.7040 C.2 1 UNK 0.3164 9 O1 -0.3270 -1.2960 -1.7910 O.2 1 UNK -0.2501 10 C7 1.8650 -0.1750 -0.6300 C.3 1 UNK 0.2039 11 C8 2.8640 0.5330 0.2710 C.3 1 UNK 0.0212 12 H 3.8700 0.5150 -0.1740 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 8 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 7 10 1 10 8 9 2 11 10 11 1 12 11 12 1 @MOLECULE FDBF01823_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.2476 2 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1320 3 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1452 4 C -2.7630 0.1470 0.0040 C.ar 1 UNK 0.1220 5 C1 -2.4660 1.4640 0.2880 C.ar 1 UNK 0.0211 6 C2 -1.1340 1.8390 0.2980 C.ar 1 UNK 0.0143 7 C3 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1618 8 C4 -0.7680 3.2530 0.6010 C.3 1 UNK 0.0341 9 H 1.9930 0.5260 -0.1780 H 1 UNK 0.1715 @BOND 1 1 9 1 2 1 7 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 @MOLECULE FDBF01823_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.1057 2 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1305 3 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1552 4 C -2.7630 0.1470 0.0040 C.ar 1 UNK 0.0581 5 C1 -2.4660 1.4640 0.2880 C.ar 1 UNK 0.0110 6 C2 -1.1340 1.8390 0.2980 C.ar 1 UNK 0.0156 7 C3 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1870 8 C4 -0.7680 3.2530 0.6010 C.3 1 UNK 0.0342 9 H -3.8010 -0.2180 -0.0210 H 1 UNK 0.0854 @BOND 1 1 7 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 @MOLECULE FDBF01824_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1230 -0.3320 -0.0280 C.ar 1 UNK 0.0194 2 C1 -5.1620 0.5280 -0.3930 C.ar 1 UNK 0.0016 3 C2 -6.4780 0.0650 -0.4250 C.ar 1 UNK 0.0000 4 C3 -6.7590 -1.2600 -0.0910 C.ar 1 UNK 0.0000 5 C4 -5.7240 -2.1210 0.2740 C.ar 1 UNK 0.0000 6 C5 -4.4090 -1.6580 0.3050 C.ar 1 UNK 0.0016 7 N -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1568 8 N1 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1486 9 C6 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.1025 10 C7 -2.4660 1.4640 0.2880 C.ar 1 UNK 0.0176 11 C8 -1.1340 1.8390 0.2980 C.ar 1 UNK -0.0088 12 C9 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.0544 13 C10 -0.7680 3.2530 0.6010 C.3 1 UNK 0.0321 14 H 0.9100 1.1650 0.0290 H 1 UNK 0.0851 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 11 13 1 15 12 14 1 @MOLECULE FDBF01825_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2580 0.2950 -0.2460 C.3 1 UNK 0.0883 2 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.2238 3 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1317 4 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1452 5 C1 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.1220 6 C2 -2.4660 1.4640 0.2880 C.ar 1 UNK 0.0211 7 C3 -1.1340 1.8390 0.2980 C.ar 1 UNK 0.0145 8 C4 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1649 9 C5 -0.7680 3.2530 0.6010 C.3 1 UNK 0.0341 10 H 3.2340 0.7950 -0.1570 H 1 UNK 0.0558 @BOND 1 1 10 1 2 1 2 1 3 2 8 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 @MOLECULE FDBF01825_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2580 0.2950 -0.2460 C.3 1 UNK 0.1372 2 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.2172 3 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1324 4 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1552 5 C1 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.0581 6 C2 -2.4660 1.4640 0.2880 C.ar 1 UNK 0.0110 7 C3 -1.1340 1.8390 0.2980 C.ar 1 UNK 0.0138 8 C4 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1652 9 C5 -0.7680 3.2530 0.6010 C.3 1 UNK 0.0341 10 H -3.8010 -0.2180 -0.0210 H 1 UNK 0.0854 @BOND 1 1 2 1 2 2 8 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 @MOLECULE FDBF01826_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1230 -0.3320 -0.0280 C.ar 1 UNK 0.0194 2 C1 -5.1620 0.5280 -0.3930 C.ar 1 UNK 0.0016 3 C2 -6.4780 0.0650 -0.4250 C.ar 1 UNK 0.0000 4 C3 -6.7590 -1.2600 -0.0910 C.ar 1 UNK 0.0000 5 C4 -5.7240 -2.1210 0.2740 C.ar 1 UNK 0.0000 6 C5 -4.4090 -1.6580 0.3050 C.ar 1 UNK 0.0016 7 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.2476 8 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1320 9 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1468 10 C6 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.1027 11 C7 -2.4660 1.4640 0.2880 C.ar 1 UNK 0.0195 12 C8 -1.1340 1.8390 0.2980 C.ar 1 UNK 0.0142 13 C9 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1618 14 C10 -0.7680 3.2530 0.6010 C.3 1 UNK 0.0341 15 H 1.9930 0.5260 -0.1780 H 1 UNK 0.1715 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 15 1 9 7 13 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 14 1 @MOLECULE FDBF01828_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2580 0.2950 -0.2460 C.3 1 UNK 0.1094 2 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.2195 3 C1 3.6090 0.9870 -0.1220 C.3 1 UNK -0.0029 4 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1317 5 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1452 6 C2 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.1220 7 C3 -2.4660 1.4640 0.2880 C.ar 1 UNK 0.0211 8 C4 -1.1340 1.8390 0.2980 C.ar 1 UNK 0.0145 9 C5 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1652 10 C6 -0.7680 3.2530 0.6010 C.3 1 UNK 0.0341 11 H 4.4140 0.2620 -0.3120 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 2 1 3 2 9 1 4 3 11 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 10 1 @MOLECULE FDBF01828_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2580 0.2950 -0.2460 C.3 1 UNK 0.1139 2 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.2191 3 C1 3.6090 0.9870 -0.1220 C.3 1 UNK 0.0252 4 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1324 5 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1552 6 C2 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.0581 7 C3 -2.4660 1.4640 0.2880 C.ar 1 UNK 0.0110 8 C4 -1.1340 1.8390 0.2980 C.ar 1 UNK 0.0138 9 C5 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1651 10 C6 -0.7680 3.2530 0.6010 C.3 1 UNK 0.0341 11 H -3.8010 -0.2180 -0.0210 H 1 UNK 0.0854 @BOND 1 1 3 1 2 1 2 1 3 2 9 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 10 1 @MOLECULE FDBF01829_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1230 -0.3320 -0.0280 C.ar 1 UNK 0.0194 2 C1 -5.1620 0.5280 -0.3930 C.ar 1 UNK 0.0016 3 C2 -6.4780 0.0650 -0.4250 C.ar 1 UNK 0.0000 4 C3 -6.7590 -1.2600 -0.0910 C.ar 1 UNK 0.0000 5 C4 -5.7240 -2.1210 0.2740 C.ar 1 UNK 0.0000 6 C5 -4.4090 -1.6580 0.3050 C.ar 1 UNK 0.0016 7 C6 2.2580 0.2950 -0.2460 C.3 1 UNK 0.0883 8 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.2238 9 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1318 10 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1468 11 C7 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.1027 12 C8 -2.4660 1.4640 0.2880 C.ar 1 UNK 0.0195 13 C9 -1.1340 1.8390 0.2980 C.ar 1 UNK 0.0145 14 C10 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1649 15 C11 -0.7680 3.2530 0.6010 C.3 1 UNK 0.0341 16 H 3.2340 0.7950 -0.1570 H 1 UNK 0.0558 @BOND 1 1 2 ar 2 1 11 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 16 1 9 7 8 1 10 8 14 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 15 1 @MOLECULE FDBF01830_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1230 -0.3320 -0.0280 C.ar 1 UNK 0.0194 2 C1 -5.1620 0.5280 -0.3930 C.ar 1 UNK 0.0016 3 C2 -6.4780 0.0650 -0.4250 C.ar 1 UNK 0.0000 4 C3 -6.7590 -1.2600 -0.0910 C.ar 1 UNK 0.0000 5 C4 -5.7240 -2.1210 0.2740 C.ar 1 UNK 0.0000 6 C5 -4.4090 -1.6580 0.3050 C.ar 1 UNK 0.0016 7 C6 2.2580 0.2950 -0.2460 C.3 1 UNK 0.1094 8 N 1.1790 1.2360 0.0300 N.pl3 1 UNK -0.2195 9 C7 3.6090 0.9870 -0.1220 C.3 1 UNK -0.0029 10 N1 -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1318 11 N2 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1468 12 C8 -2.7630 0.1470 0.0040 C.ar 1 UNK 0.1027 13 C9 -2.4660 1.4640 0.2880 C.ar 1 UNK 0.0195 14 C10 -1.1340 1.8390 0.2980 C.ar 1 UNK 0.0145 15 C11 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1652 16 C12 -0.7680 3.2530 0.6010 C.3 1 UNK 0.0341 17 H 4.4140 0.2620 -0.3120 H 1 UNK 0.0330 @BOND 1 1 2 ar 2 1 12 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 8 1 10 8 15 1 11 9 17 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 16 1 @MOLECULE FDBF01831_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1567 2 N1 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1470 3 C -2.7630 0.1470 0.0040 C.ar 1 UNK 0.1218 4 C1 -2.4660 1.4640 0.2880 C.ar 1 UNK 0.0192 5 C2 -1.1340 1.8390 0.2980 C.ar 1 UNK -0.0088 6 C3 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.0544 7 C4 -0.7680 3.2530 0.6010 C.3 1 UNK 0.0321 8 H 0.9100 1.1650 0.0290 H 1 UNK 0.0851 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 8 1 @MOLECULE FDBF01831_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.5080 -0.4100 -0.2510 N.ar 1 UNK -0.1473 2 N1 -1.8170 -0.7790 -0.2610 N.ar 1 UNK -0.1565 3 C -2.7630 0.1470 0.0040 C.ar 1 UNK 0.0580 4 C1 -2.4660 1.4640 0.2880 C.ar 1 UNK 0.0097 5 C2 -1.1340 1.8390 0.2980 C.ar 1 UNK 0.0000 6 C3 -0.1530 0.8820 0.0240 C.ar 1 UNK 0.1179 7 C4 -0.7680 3.2530 0.6010 C.3 1 UNK 0.0327 8 H -3.8010 -0.2180 -0.0210 H 1 UNK 0.0854 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 @MOLECULE FDBF01832_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4380 1.1120 0.3410 C.3 1 UNK 0.0032 2 C1 1.5530 1.4280 -0.8790 C.3 1 UNK 0.0642 3 O -0.3970 2.7480 -0.5620 O.2 1 UNK -0.2960 4 C2 0.1370 1.6590 -0.4350 C.2 1 UNK 0.1511 5 C3 -0.5960 0.4950 0.1670 C.3 1 UNK 0.0722 6 C4 3.8560 0.7540 -0.1360 C.3 1 UNK -0.0259 7 H 4.4860 0.5210 0.7350 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 2 4 1 4 3 4 2 5 4 5 1 6 6 7 1 @MOLECULE FDBF01833_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4380 1.1120 0.3410 C.3 1 UNK 0.0074 2 C1 1.5530 1.4280 -0.8790 C.3 1 UNK 0.0645 3 O -0.3970 2.7480 -0.5620 O.2 1 UNK -0.2960 4 C2 0.1370 1.6590 -0.4350 C.2 1 UNK 0.1511 5 C3 -0.5960 0.4950 0.1670 C.3 1 UNK 0.0722 6 C4 4.7370 0.4280 1.0830 C.3 1 UNK -0.0264 7 C5 3.8560 0.7540 -0.1360 C.3 1 UNK -0.0041 8 H 5.7360 0.1180 0.7410 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 2 4 1 4 3 4 2 5 4 5 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF01834_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5400 -2.1740 0.7640 N.pl3 1 UNK -0.1247 2 C -2.2970 -0.8020 0.5330 C.ar 1 UNK 0.1272 3 C1 -3.3490 0.1140 0.5360 C.ar 1 UNK 0.2122 4 C2 -3.0950 1.4670 0.3060 C.ar 1 UNK 0.0428 5 C3 -1.7910 1.9020 0.0740 C.ar 1 UNK -0.0050 6 C4 -0.7400 0.9860 0.0710 C.ar 1 UNK -0.0435 7 C5 -0.9930 -0.3670 0.3000 C.ar 1 UNK 0.0130 8 O -4.6300 -0.2910 0.7610 O.3 1 UNK -0.2851 9 H 0.2890 1.3300 -0.1130 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 9 1 9 6 7 ar @MOLECULE FDBF01834_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 -0.4190 0.9030 O.3 1 UNK -0.5041 2 N 4.8800 1.6680 -0.0610 N.pl3 1 UNK -0.1249 3 C 3.4720 1.7780 -0.0530 C.ar 1 UNK 0.1226 4 C1 2.6810 0.7340 0.4270 C.ar 1 UNK 0.1502 5 C2 1.2910 0.8550 0.4280 C.ar 1 UNK 0.0380 6 C3 0.6930 2.0200 -0.0520 C.ar 1 UNK 0.0032 7 C4 1.4830 3.0630 -0.5330 C.ar 1 UNK 0.0016 8 C5 2.8730 2.9420 -0.5330 C.ar 1 UNK 0.0211 9 H 2.9800 -1.3540 0.3900 H 1 UNK 0.2923 @BOND 1 1 9 1 2 1 4 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01834_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 -0.4190 0.9030 O.3 1 UNK -0.2851 2 N 4.8800 1.6680 -0.0610 N.pl3 1 UNK -0.1247 3 C 3.4720 1.7780 -0.0530 C.ar 1 UNK 0.1278 4 C1 2.6810 0.7340 0.4270 C.ar 1 UNK 0.2117 5 C2 1.2910 0.8550 0.4280 C.ar 1 UNK 0.0351 6 C3 0.6930 2.0200 -0.0520 C.ar 1 UNK -0.0418 7 C4 1.4830 3.0630 -0.5330 C.ar 1 UNK -0.0067 8 C5 2.8730 2.9420 -0.5330 C.ar 1 UNK 0.0207 9 H -0.4030 2.1150 -0.0520 H 1 UNK 0.0631 @BOND 1 1 4 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar @MOLECULE FDBF01834_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 10.7270 2.8370 0.0100 N.pl3 1 UNK -0.2624 2 C 11.8470 6.3150 -0.0660 C.ar 1 UNK 0.0434 3 C1 10.6180 6.9730 0.0440 C.ar 1 UNK 0.0034 4 C2 9.4280 6.2490 0.1480 C.ar 1 UNK 0.0015 5 C3 9.4630 4.8540 0.1420 C.ar 1 UNK 0.0190 6 C4 10.6860 4.1870 0.0210 C.ar 1 UNK 0.1002 7 C5 11.8740 4.9150 -0.0890 C.ar 1 UNK 0.2101 8 O 13.0810 4.2360 -0.2240 O.3 1 UNK -0.2852 9 H 9.8160 2.2260 0.0910 H 1 UNK 0.1701 @BOND 1 1 6 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF01834_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 10.7270 2.8370 0.0100 N.pl3 1 UNK -0.1247 2 C 11.8470 6.3150 -0.0660 C.ar 1 UNK -0.0046 3 C1 10.6180 6.9730 0.0440 C.ar 1 UNK -0.0051 4 C2 9.4280 6.2490 0.1480 C.ar 1 UNK 0.0010 5 C3 9.4630 4.8540 0.1420 C.ar 1 UNK 0.0213 6 C4 10.6860 4.1870 0.0210 C.ar 1 UNK 0.1272 7 C5 11.8740 4.9150 -0.0890 C.ar 1 UNK 0.2045 8 O 13.0810 4.2360 -0.2240 O.3 1 UNK -0.2858 9 H 12.7640 6.9200 -0.1340 H 1 UNK 0.0663 @BOND 1 1 6 1 2 2 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF01835_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5400 -2.1740 0.7640 N.pl3 1 UNK -0.1287 2 C -2.2970 -0.8020 0.5330 C.ar 1 UNK 0.0815 3 C1 -3.3490 0.1140 0.5360 C.ar 1 UNK -0.0282 4 C2 -3.0950 1.4670 0.3060 C.ar 1 UNK -0.0068 5 C3 -1.7910 1.9020 0.0740 C.ar 1 UNK 0.0059 6 C4 -0.7400 0.9860 0.0710 C.ar 1 UNK 0.0770 7 C5 -0.9930 -0.3670 0.3000 C.ar 1 UNK 0.0239 8 O 1.5220 0.4060 -0.1370 O.3 1 UNK -0.4413 9 C6 0.6490 1.4500 -0.1770 C.2 1 UNK 0.3414 10 O1 0.9370 2.6180 -0.3840 O.2 1 UNK -0.2449 11 C7 2.8890 0.7250 -0.3590 C.3 1 UNK 0.2560 12 H -4.3830 -0.2120 0.7180 H 1 UNK 0.0644 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 5 6 ar 8 6 9 1 9 6 7 ar 10 8 11 1 11 8 9 1 12 9 10 2 @MOLECULE FDBF01835_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5400 -2.1740 0.7640 N.pl3 1 UNK -0.1281 2 C -2.2970 -0.8020 0.5330 C.ar 1 UNK 0.0893 3 C1 -3.3490 0.1140 0.5360 C.ar 1 UNK 0.0181 4 C2 -3.0950 1.4670 0.3060 C.ar 1 UNK 0.0016 5 C3 -1.7910 1.9020 0.0740 C.ar 1 UNK 0.0065 6 C4 -0.7400 0.9860 0.0710 C.ar 1 UNK 0.0770 7 C5 -0.9930 -0.3670 0.3000 C.ar 1 UNK 0.0245 8 O 1.5220 0.4060 -0.1370 O.3 1 UNK -0.4500 9 C6 0.6490 1.4500 -0.1770 C.2 1 UNK 0.3409 10 O1 0.9370 2.6180 -0.3840 O.2 1 UNK -0.2449 11 C7 2.8890 0.7250 -0.3590 C.3 1 UNK 0.1839 12 H 3.4820 -0.1990 -0.3010 H 1 UNK 0.0812 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 8 11 1 10 8 9 1 11 9 10 2 12 11 12 1 @MOLECULE FDBF01836_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7090 -0.5520 -0.2780 C.3 1 UNK 0.0213 2 N -2.5400 -2.1740 0.7640 N.pl3 1 UNK -0.1281 3 C1 -2.2970 -0.8020 0.5330 C.ar 1 UNK 0.0893 4 C2 -3.3490 0.1140 0.5360 C.ar 1 UNK 0.0181 5 C3 -3.0950 1.4670 0.3060 C.ar 1 UNK 0.0016 6 C4 -1.7910 1.9020 0.0740 C.ar 1 UNK 0.0065 7 C5 -0.7400 0.9860 0.0710 C.ar 1 UNK 0.0770 8 C6 -0.9930 -0.3670 0.3000 C.ar 1 UNK 0.0245 9 O 1.5220 0.4060 -0.1370 O.3 1 UNK -0.4458 10 C7 0.6490 1.4500 -0.1770 C.2 1 UNK 0.3412 11 O1 0.9370 2.6180 -0.3840 O.2 1 UNK -0.2449 12 C8 2.8890 0.7250 -0.3590 C.3 1 UNK 0.2043 13 H 4.7730 -0.3430 -0.4590 H 1 UNK 0.0350 @BOND 1 1 13 1 2 1 12 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar 11 9 12 1 12 9 10 1 13 10 11 2 @MOLECULE FDBF01836_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7090 -0.5520 -0.2780 C.3 1 UNK 0.0513 2 N -2.5400 -2.1740 0.7640 N.pl3 1 UNK -0.1287 3 C1 -2.2970 -0.8020 0.5330 C.ar 1 UNK 0.0815 4 C2 -3.3490 0.1140 0.5360 C.ar 1 UNK -0.0282 5 C3 -3.0950 1.4670 0.3060 C.ar 1 UNK -0.0068 6 C4 -1.7910 1.9020 0.0740 C.ar 1 UNK 0.0059 7 C5 -0.7400 0.9860 0.0710 C.ar 1 UNK 0.0769 8 C6 -0.9930 -0.3670 0.3000 C.ar 1 UNK 0.0239 9 O 1.5220 0.4060 -0.1370 O.3 1 UNK -0.4454 10 C7 0.6490 1.4500 -0.1770 C.2 1 UNK 0.3412 11 O1 0.9370 2.6180 -0.3840 O.2 1 UNK -0.2449 12 C8 2.8890 0.7250 -0.3590 C.3 1 UNK 0.2089 13 H -4.3830 -0.2120 0.7180 H 1 UNK 0.0644 @BOND 1 1 12 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 4 13 1 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar 11 9 12 1 12 9 10 1 13 10 11 2 @MOLECULE FDBF01837_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.5800 -0.0410 -0.2730 C.3 1 UNK 0.2055 2 N -2.5400 -2.1740 0.7640 N.pl3 1 UNK -0.1249 3 C1 -2.2970 -0.8020 0.5330 C.ar 1 UNK 0.1223 4 C2 -3.3490 0.1140 0.5360 C.ar 1 UNK 0.1551 5 C3 -3.0950 1.4670 0.3060 C.ar 1 UNK 0.0377 6 C4 -1.7910 1.9020 0.0740 C.ar 1 UNK -0.0051 7 C5 -0.7400 0.9860 0.0710 C.ar 1 UNK -0.0435 8 C6 -0.9930 -0.3670 0.3000 C.ar 1 UNK 0.0128 9 O -4.6300 -0.2910 0.7610 O.3 1 UNK -0.4741 10 C7 -6.6610 -1.1090 -0.2170 C.3 1 UNK 0.0473 11 C8 -7.7030 -0.9150 -1.3040 C.3 1 UNK 0.0040 12 H 0.2890 1.3300 -0.1130 H 1 UNK 0.0630 @BOND 1 1 10 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 7 12 1 11 7 8 ar 12 10 11 1 @MOLECULE FDBF01838_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4950 -2.2160 -1.3960 O.2 1 UNK -0.2761 2 C -0.0840 -1.3800 -0.5950 C.2 1 UNK 0.2375 3 N -0.8940 -0.6090 0.2300 N.am 1 UNK -0.1132 4 N1 -2.2510 -0.7670 0.1710 N.pl3 1 UNK -0.2197 5 C1 -2.9570 -1.4350 1.2700 C.3 1 UNK 0.0986 6 C2 -4.4320 -0.9560 1.1910 C.3 1 UNK 0.0493 7 C3 -4.2970 0.2980 0.3880 C.ar 1 UNK -0.0056 8 C4 -3.0200 0.3570 -0.1830 C.ar 1 UNK 0.0630 9 C5 -2.6660 1.4260 -0.9920 C.ar 1 UNK 0.0158 10 C6 -3.6070 2.4340 -1.2190 C.ar 1 UNK 0.0013 11 C7 -4.8860 2.3640 -0.6450 C.ar 1 UNK -0.0002 12 C8 -5.2420 1.2850 0.1650 C.ar 1 UNK -0.0029 13 C9 -2.8410 -2.9470 1.1450 C.3 1 UNK 0.0237 14 H 1.0000 -1.2230 -0.4930 H 1 UNK 0.1285 @BOND 1 1 2 2 2 2 14 1 3 2 3 am 4 3 4 1 5 4 8 1 6 4 5 1 7 5 13 1 8 5 6 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF01839_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4950 -2.2160 -1.3960 O.2 1 UNK -0.2686 2 C -0.0840 -1.3800 -0.5950 C.2 1 UNK 0.2614 3 N -0.8940 -0.6090 0.2300 N.am 1 UNK -0.2301 4 Cl 5.8090 -0.5800 -0.0630 Cl 1 UNK -0.0822 5 C1 4.0990 -0.7750 -0.2040 C.ar 1 UNK 0.0577 6 C2 3.2130 0.2570 0.1060 C.ar 1 UNK 0.0115 7 C3 1.8380 0.0580 -0.0220 C.ar 1 UNK 0.0054 8 C4 1.3810 -1.1680 -0.4580 C.ar 1 UNK 0.0549 9 C5 2.2350 -2.2040 -0.7720 C.ar 1 UNK 0.0054 10 C6 3.6100 -2.0050 -0.6430 C.ar 1 UNK 0.0115 11 H -1.9860 -0.7360 0.1830 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 11 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01839_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4950 -2.2160 -1.3960 O.2 1 UNK -0.2667 2 C -0.0840 -1.3800 -0.5950 C.2 1 UNK 0.2842 3 N -0.8940 -0.6090 0.2300 N.am 1 UNK -0.0837 4 Cl 5.8090 -0.5800 -0.0630 Cl 1 UNK -0.0829 5 C1 4.0990 -0.7750 -0.2040 C.ar 1 UNK 0.0499 6 C2 3.2130 0.2570 0.1060 C.ar 1 UNK -0.0343 7 C3 1.8380 0.0580 -0.0220 C.ar 1 UNK -0.0029 8 C4 1.3810 -1.1680 -0.4580 C.ar 1 UNK 0.0561 9 C5 2.2350 -2.2040 -0.7720 C.ar 1 UNK 0.0054 10 C6 3.6100 -2.0050 -0.6430 C.ar 1 UNK 0.0109 11 H 3.5620 1.2400 0.4560 H 1 UNK 0.0639 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 4 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01839_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.7440 0.4910 0.9850 Cl 1 UNK -0.0822 2 C 5.1210 0.2300 0.4790 C.ar 1 UNK 0.0577 3 C1 4.6430 -1.0700 0.3100 C.ar 1 UNK 0.0115 4 C2 3.3270 -1.2810 -0.1010 C.ar 1 UNK 0.0054 5 C3 2.5180 -0.1880 -0.3330 C.ar 1 UNK 0.0549 6 C4 2.9660 1.1070 -0.1730 C.ar 1 UNK 0.0054 7 C5 4.2820 1.3180 0.2370 C.ar 1 UNK 0.0115 8 O 0.8310 -1.4490 -1.3650 O.2 1 UNK -0.2686 9 C6 1.1150 -0.4130 -0.7700 C.2 1 UNK 0.2614 10 N 0.2250 0.5860 -0.4370 N.am 1 UNK -0.2301 11 H -0.8440 0.5210 -0.6900 H 1 UNK 0.1731 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 am 11 10 11 1 @MOLECULE FDBF01840_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4950 -2.2160 -1.3960 O.2 1 UNK -0.2667 2 C -0.0840 -1.3800 -0.5950 C.2 1 UNK 0.2827 3 N -0.8940 -0.6090 0.2300 N.am 1 UNK -0.1060 4 N1 -2.2510 -0.7670 0.1710 N.pl3 1 UNK -0.2192 5 C1 -2.9570 -1.4350 1.2700 C.3 1 UNK 0.0986 6 C2 -4.4320 -0.9560 1.1910 C.3 1 UNK 0.0493 7 C3 -4.2970 0.2980 0.3880 C.ar 1 UNK -0.0056 8 C4 -3.0200 0.3570 -0.1830 C.ar 1 UNK 0.0630 9 C5 -2.6660 1.4260 -0.9920 C.ar 1 UNK 0.0158 10 C6 -3.6070 2.4340 -1.2190 C.ar 1 UNK 0.0013 11 C7 -4.8860 2.3640 -0.6450 C.ar 1 UNK -0.0002 12 C8 -5.2420 1.2850 0.1650 C.ar 1 UNK -0.0029 13 C9 -2.8410 -2.9470 1.1450 C.3 1 UNK 0.0237 14 Cl 5.8090 -0.5800 -0.0630 Cl 1 UNK -0.0829 15 C10 4.0990 -0.7750 -0.2040 C.ar 1 UNK 0.0499 16 C11 3.2130 0.2570 0.1060 C.ar 1 UNK -0.0343 17 C12 1.8380 0.0580 -0.0220 C.ar 1 UNK -0.0029 18 C13 1.3810 -1.1680 -0.4580 C.ar 1 UNK 0.0561 19 C14 2.2350 -2.2040 -0.7720 C.ar 1 UNK 0.0054 20 C15 3.6100 -2.0050 -0.6430 C.ar 1 UNK 0.0109 21 H 3.5620 1.2400 0.4560 H 1 UNK 0.0639 @BOND 1 1 2 2 2 2 18 1 3 2 3 am 4 3 4 1 5 4 8 1 6 4 5 1 7 5 13 1 8 5 6 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 14 15 1 17 15 20 ar 18 15 16 ar 19 16 17 ar 20 16 21 1 21 17 18 ar 22 18 19 ar 23 19 20 ar @MOLECULE FDBF01840_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2727 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1306 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2963 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0763 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0786 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0186 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0063 10 O -2.1710 -0.9830 0.6210 O.2 1 UNK -0.2636 11 H 1.9730 0.0370 1.4660 H 1 UNK 0.1891 @BOND 1 1 5 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 3 10 2 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar @MOLECULE FDBF01840_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2522 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1275 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2965 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0765 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0823 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0189 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0063 10 O -2.1710 -0.9830 0.6210 O.2 1 UNK -0.2636 11 C7 2.2310 0.2230 1.6010 C.3 1 UNK 0.1021 12 H 2.5650 1.0060 0.9040 H 1 UNK 0.0589 @BOND 1 1 5 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 3 10 2 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 11 12 1 @MOLECULE FDBF01841_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2510 -0.7670 0.1710 N.pl3 1 UNK -0.3340 2 C -2.9570 -1.4350 1.2700 C.3 1 UNK 0.0735 3 C1 -4.4320 -0.9560 1.1910 C.3 1 UNK 0.0470 4 C2 -4.2970 0.2980 0.3880 C.ar 1 UNK -0.0074 5 C3 -3.0200 0.3570 -0.1830 C.ar 1 UNK 0.0406 6 C4 -2.6660 1.4260 -0.9920 C.ar 1 UNK 0.0140 7 C5 -3.6070 2.4340 -1.2190 C.ar 1 UNK 0.0012 8 C6 -4.8860 2.3640 -0.6450 C.ar 1 UNK -0.0002 9 C7 -5.2420 1.2850 0.1650 C.ar 1 UNK -0.0030 10 C8 -2.8410 -2.9470 1.1450 C.3 1 UNK 0.0215 11 H -1.1600 -0.6400 0.2180 H 1 UNK 0.1468 @BOND 1 1 5 1 2 1 11 1 3 1 2 1 4 2 10 1 5 2 3 1 6 3 4 1 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar @MOLECULE FDBF01842_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.1320 1.7810 -0.2380 N.ar 1 UNK -0.2423 2 C 2.8950 1.7780 -0.7830 C.ar 1 UNK 0.0986 3 C1 1.8910 0.8930 -0.4230 C.ar 1 UNK 0.0161 4 C2 2.1860 -0.0390 0.5550 C.ar 1 UNK -0.0234 5 C3 3.4370 -0.0770 1.1430 C.ar 1 UNK 0.0161 6 C4 4.3710 0.8510 0.7140 C.ar 1 UNK 0.0986 7 C5 1.1320 -1.0250 0.9840 C.3 1 UNK 0.0003 8 H 0.6060 -1.4640 0.1230 H 1 UNK 0.0361 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 7 1 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF01842_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6120 2.3800 -0.0560 O.3 1 UNK -0.1609 2 N -1.1280 1.0750 -0.0080 N.ar 1 UNK -0.0995 3 C -0.2150 0.0460 0.0060 C.ar 1 UNK 0.0608 4 C1 -0.6800 -1.2160 0.0030 C.ar 1 UNK 0.0082 5 C2 -2.1090 -1.4770 -0.0060 C.ar 1 UNK -0.0161 6 C3 -2.9880 -0.4610 0.0030 C.ar 1 UNK 0.0596 7 C4 -2.4980 0.9500 0.0210 C.ar 1 UNK 0.2952 8 O1 -3.3030 1.8780 0.0360 O.2 1 UNK -0.2639 9 C5 -2.5350 -2.9130 -0.0230 C.3 1 UNK 0.0312 10 H 0.8600 0.2810 0.0060 H 1 UNK 0.0853 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 2 @MOLECULE FDBF01843_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2793 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2037 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2809 4 C1 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1145 5 C2 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0932 6 C3 1.3740 -3.8350 -0.6000 C.3 1 UNK 0.0233 7 H -1.5620 -0.9760 0.3130 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 5 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF01843_H_11 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2649 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.3027 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2763 4 C1 1.1320 -1.0250 0.9840 C.3 1 UNK 0.0679 5 C2 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0936 6 C3 1.3740 -3.8350 -0.6000 C.3 1 UNK 0.0233 7 H 1.9020 -0.3050 0.6700 H 1 UNK 0.0539 @BOND 1 1 2 2 2 2 3 am 3 3 5 1 4 3 4 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF01843_H_12 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3940 -1.7920 1.3550 C.3 1 UNK -0.0029 2 C1 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1111 3 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2633 4 C2 0.4470 0.4370 1.5710 C.2 1 UNK 0.3201 5 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.1981 6 H 3.7180 -1.5100 2.3680 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 6 1 3 2 5 1 4 3 4 2 5 4 5 am @MOLECULE FDBF01843_H_13 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6310 0.6070 0.8980 C.3 1 UNK 0.0538 2 C1 0.7910 0.5630 2.1700 C.3 1 UNK 0.0169 3 C2 0.5970 0.8120 -1.3330 C.3 1 UNK 0.1149 4 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2649 5 C3 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.3027 6 N 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2759 7 H 2.6260 0.1550 1.0290 H 1 UNK 0.0525 @BOND 1 1 6 1 2 1 7 1 3 1 2 1 4 3 6 1 5 4 5 2 6 5 6 am @MOLECULE FDBF01843_H_14 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6310 0.6070 0.8980 C.3 1 UNK 0.0932 2 C1 0.7910 0.5630 2.1700 C.3 1 UNK 0.0233 3 C2 0.5970 0.8120 -1.3330 C.3 1 UNK 0.1145 4 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2793 5 C3 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2037 6 N 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2809 7 H 0.0860 -1.8150 -1.0540 H 1 UNK 0.1254 @BOND 1 1 6 1 2 1 2 1 3 3 6 1 4 4 5 2 5 5 7 1 6 5 6 am @MOLECULE FDBF01843_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0741 2 N 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.2038 3 C1 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.3198 4 O 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2633 5 C2 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0188 6 H 14.6080 -10.7480 0.0020 H 1 UNK 0.0544 @BOND 1 1 2 1 2 1 6 1 3 1 5 1 4 2 3 am 5 3 4 2 @MOLECULE FDBF01843_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2195 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2778 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2088 4 C1 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 5 C2 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1149 6 H 9.1030 -17.4020 -0.3680 H 1 UNK 0.1269 @BOND 1 1 3 am 2 1 6 1 3 1 2 2 4 3 5 1 5 4 5 1 @MOLECULE FDBF01843_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.3198 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2633 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2038 4 C1 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0188 5 C2 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0741 6 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0544 @BOND 1 1 3 am 2 1 2 2 3 3 5 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF01843_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2195 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2778 3 H 9.1030 -17.4020 -0.3680 H 1 UNK 0.1269 4 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2088 5 C1 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1149 6 C2 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 @BOND 1 1 4 am 2 1 3 1 3 1 2 2 4 4 5 1 5 5 6 1 @MOLECULE FDBF01843_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.3201 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2633 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.1981 4 C1 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1111 5 C2 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0029 6 H 14.3110 -17.7730 -0.3280 H 1 UNK 0.0330 @BOND 1 1 3 am 2 1 2 2 3 3 4 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF01843_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2633 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.3198 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2038 4 C1 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0188 5 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0741 6 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 3 5 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF01843_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0029 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1111 3 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2633 4 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.3201 5 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1981 6 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 6 1 3 2 5 1 4 3 4 2 5 4 5 am @MOLECULE FDBF01843_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0130 -0.8620 0.6870 C.3 1 UNK -0.0029 2 C1 -2.9780 -1.7190 -0.0270 C.3 1 UNK 0.1111 3 O -1.6820 0.1780 -1.7480 O.2 1 UNK -0.2633 4 C2 -1.0840 -0.2520 -0.7500 C.2 1 UNK 0.3201 5 N -1.6490 -1.1760 0.1340 N.am 1 UNK -0.1981 6 H -5.0210 -1.2770 0.5370 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 6 1 3 2 5 1 4 3 4 2 5 4 5 am @MOLECULE FDBF01843_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2652 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2995 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2971 4 C1 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0899 5 C2 1.3740 -3.8350 -0.6000 C.3 1 UNK 0.0230 6 H 0.9590 -1.1690 0.7020 H 1 UNK 0.1499 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF01844_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2652 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2998 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2932 4 N1 4.1320 1.7810 -0.2380 N.ar 1 UNK -0.2423 5 C1 2.8950 1.7780 -0.7830 C.ar 1 UNK 0.0986 6 C2 1.8910 0.8930 -0.4230 C.ar 1 UNK 0.0181 7 C3 2.1860 -0.0390 0.5550 C.ar 1 UNK 0.0005 8 C4 3.4370 -0.0770 1.1430 C.ar 1 UNK 0.0181 9 C5 4.3710 0.8510 0.7140 C.ar 1 UNK 0.0986 10 C6 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1168 11 H 1.0680 -2.2000 -0.8350 H 1 UNK 0.1502 @BOND 1 1 2 2 2 2 3 am 3 3 11 1 4 3 10 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF01844_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2777 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2198 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2039 4 N1 4.1320 1.7810 -0.2380 N.ar 1 UNK -0.2423 5 C1 2.8950 1.7780 -0.7830 C.ar 1 UNK 0.0986 6 C2 1.8910 0.8930 -0.4230 C.ar 1 UNK 0.0181 7 C3 2.1860 -0.0390 0.5550 C.ar 1 UNK 0.0025 8 C4 3.4370 -0.0770 1.1430 C.ar 1 UNK 0.0181 9 C5 4.3710 0.8510 0.7140 C.ar 1 UNK 0.0986 10 C6 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1413 11 H -1.5620 -0.9760 0.3130 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 10 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF01845_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0737 2 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 3 C1 4.5680 1.8650 0.6240 C.2 1 UNK 0.2415 4 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2115 5 C2 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0188 6 C3 5.7970 2.7000 0.8410 C.3 1 UNK 0.0964 7 H 2.0500 1.8980 -1.4650 H 1 UNK 0.0544 @BOND 1 1 7 1 2 1 5 1 3 1 4 1 4 2 3 2 5 3 4 am 6 3 6 1 @MOLECULE FDBF01845_H_11 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2751 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2230 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3043 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0946 5 C2 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0894 6 C3 1.3740 -3.8350 -0.6000 C.3 1 UNK 0.0230 7 H 0.9590 -1.1690 0.7020 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 5 1 5 3 7 1 6 5 6 1 @MOLECULE FDBF01845_H_12 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2752 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2214 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2780 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0593 5 C2 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1148 6 C3 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0935 7 C4 1.3740 -3.8350 -0.6000 C.3 1 UNK 0.0233 8 H -1.9210 0.3010 0.3280 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 6 1 5 3 5 1 6 4 8 1 7 6 7 1 @MOLECULE FDBF01845_H_13 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2752 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2214 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2780 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0593 5 C2 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1148 6 C3 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0935 7 C4 1.3740 -3.8350 -0.6000 C.3 1 UNK 0.0233 8 H -2.8080 -1.2110 0.6960 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 6 1 5 3 5 1 6 4 8 1 7 6 7 1 @MOLECULE FDBF01845_H_14 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2749 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2259 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2835 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0948 5 C2 1.1320 -1.0250 0.9840 C.3 1 UNK 0.0674 6 C3 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0931 7 C4 1.3740 -3.8350 -0.6000 C.3 1 UNK 0.0232 8 H 1.9020 -0.3050 0.6700 H 1 UNK 0.0539 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 6 1 5 3 5 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF01845_H_15 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0252 2 C1 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1152 3 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2057 4 C2 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2371 5 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2737 6 C3 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0609 7 H 5.5840 -12.1110 -0.6340 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 3 1 3 3 4 am 4 4 5 2 5 4 6 1 6 6 7 1 @MOLECULE FDBF01845_H_16 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0964 2 C1 3.3940 -1.7920 1.3550 C.3 1 UNK -0.0029 3 C2 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1106 4 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2733 5 C3 0.4470 0.4370 1.5710 C.2 1 UNK 0.2419 6 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2058 7 H 3.7180 -1.5100 2.3680 H 1 UNK 0.0330 @BOND 1 1 5 1 2 2 3 1 3 2 7 1 4 3 6 1 5 4 5 2 6 5 6 am @MOLECULE FDBF01845_H_17 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9430 4.0210 0.1030 C.3 1 UNK 0.0188 2 C1 -0.4290 4.7020 0.3290 C.3 1 UNK 0.0737 3 C2 -2.6040 4.1860 -0.1290 C.2 1 UNK 0.2415 4 N -1.4830 3.7070 0.2540 N.am 1 UNK -0.2115 5 O -2.8180 5.4610 -0.4730 O.2 1 UNK -0.2733 6 C3 -3.7800 3.2360 -0.2010 C.3 1 UNK 0.0964 7 H -0.5030 5.4860 -0.4380 H 1 UNK 0.0544 @BOND 1 1 2 1 2 2 7 1 3 2 4 1 4 3 5 2 5 3 6 1 6 3 4 am @MOLECULE FDBF01845_H_18 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9430 4.0210 0.1030 C.3 1 UNK 0.0252 2 C1 -0.4290 4.7020 0.3290 C.3 1 UNK 0.1152 3 C2 -2.6040 4.1860 -0.1290 C.2 1 UNK 0.2371 4 N -1.4830 3.7070 0.2540 N.am 1 UNK -0.2057 5 O -2.8180 5.4610 -0.4730 O.2 1 UNK -0.2737 6 C3 -3.7800 3.2360 -0.2010 C.3 1 UNK 0.0609 7 H -4.7220 3.8020 -0.1370 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 4 1 3 3 5 2 4 3 6 1 5 3 4 am 6 6 7 1 @MOLECULE FDBF01845_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2371 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2057 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0609 5 C2 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 6 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1152 7 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0410 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 3 6 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF01845_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2371 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2057 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0609 5 C2 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 6 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1152 7 H 8.9230 -16.4760 0.5250 H 1 UNK 0.0410 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 3 6 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF01845_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2415 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2733 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2115 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0964 5 C2 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0188 6 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0737 7 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0544 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 3 6 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF01845_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2371 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0609 4 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0410 5 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2057 6 C2 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1152 7 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 @BOND 1 1 5 am 2 1 3 1 3 1 2 2 4 3 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF01845_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2371 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0609 4 H 8.9230 -16.4760 0.5250 H 1 UNK 0.0410 5 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2057 6 C2 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1152 7 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 @BOND 1 1 5 am 2 1 3 1 3 1 2 2 4 3 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF01845_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2419 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2733 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0964 4 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2058 5 C2 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1106 6 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0029 7 H 14.3110 -17.7730 -0.3280 H 1 UNK 0.0330 @BOND 1 1 4 am 2 1 3 1 3 1 2 2 4 4 5 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF01845_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2733 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2419 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2058 4 C1 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0029 5 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0964 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1106 7 H 1.0750 -2.8120 0.1360 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 6 1 5 4 6 1 6 4 7 1 @MOLECULE FDBF01845_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2733 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2415 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2115 4 C1 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0188 5 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0964 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0737 7 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 6 1 5 4 6 1 6 6 7 1 @MOLECULE FDBF01845_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0964 2 C1 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0029 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1106 4 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 5 C3 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2419 6 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2058 7 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0330 @BOND 1 1 5 1 2 2 3 1 3 2 7 1 4 3 6 1 5 4 5 2 6 5 6 am @MOLECULE FDBF01846_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2747 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2269 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3041 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.1113 5 C2 -1.9640 0.7060 0.2240 C.ar 1 UNK -0.0131 6 C3 -2.1310 1.6420 1.2240 C.ar 1 UNK -0.0038 7 C4 -2.2720 2.9860 0.8760 C.ar 1 UNK -0.0003 8 C5 -2.2410 3.3650 -0.4650 C.ar 1 UNK -0.0000 9 C6 -2.0700 2.4020 -1.4590 C.ar 1 UNK -0.0003 10 C7 -1.9300 1.0580 -1.1110 C.ar 1 UNK -0.0038 11 C8 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0895 12 C9 1.3740 -3.8350 -0.6000 C.3 1 UNK 0.0230 13 H 0.9590 -1.1690 0.7020 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 11 1 5 3 13 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF01846_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2733 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2410 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2054 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0785 5 C2 -1.9640 0.7060 0.2240 C.ar 1 UNK -0.0178 6 C3 -2.1310 1.6420 1.2240 C.ar 1 UNK -0.0041 7 C4 -2.2720 2.9860 0.8760 C.ar 1 UNK -0.0003 8 C5 -2.2410 3.3650 -0.4650 C.ar 1 UNK -0.0000 9 C6 -2.0700 2.4020 -1.4590 C.ar 1 UNK -0.0003 10 C7 -1.9300 1.0580 -1.1110 C.ar 1 UNK -0.0041 11 C8 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.1152 12 C9 1.3740 -3.8350 -0.6000 C.3 1 UNK 0.0252 13 H -2.8080 -1.2110 0.6960 H 1 UNK 0.0455 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 11 1 5 4 5 1 6 4 13 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF01847_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0920 -2.7750 1.0540 O.3 1 UNK -0.2199 2 C -3.2070 -1.3930 0.7340 C.3 1 UNK 0.1917 3 O1 -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2750 4 C1 -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2251 5 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3043 6 C2 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.1205 7 C3 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.0894 8 C4 1.3740 -3.8350 -0.6000 C.3 1 UNK 0.0230 9 H 0.9590 -1.1690 0.7020 H 1 UNK 0.1494 @BOND 1 1 2 1 2 2 6 1 3 3 4 2 4 4 5 am 5 4 6 1 6 5 7 1 7 5 9 1 8 7 8 1 @MOLECULE FDBF01847_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0920 -2.7750 1.0540 O.3 1 UNK -0.2202 2 C -3.2070 -1.3930 0.7340 C.3 1 UNK 0.1869 3 O1 -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2736 4 C1 -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2395 5 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2056 6 C2 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0892 7 C3 1.2740 -2.3940 -1.0550 C.3 1 UNK 0.1152 8 C4 1.3740 -3.8350 -0.6000 C.3 1 UNK 0.0252 9 H -1.9210 0.3010 0.3280 H 1 UNK 0.0435 @BOND 1 1 2 1 2 2 6 1 3 3 4 2 4 4 5 am 5 4 6 1 6 5 7 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF01849_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -35.4580 -17.8660 0.6650 C.ar 1 UNK 0.0828 2 C1 -36.4340 -18.9260 0.1180 C.ar 1 UNK 0.0206 3 C2 -36.7240 -18.5770 -1.3590 C.ar 1 UNK 0.0206 4 C3 -36.1470 -17.1730 -1.6280 C.ar 1 UNK 0.0828 5 N -35.4500 -16.8790 -0.3930 N.ar 1 UNK -0.2743 6 C4 -34.7900 -15.7110 -0.2260 C.2 1 UNK 0.2547 7 O -34.1880 -15.4370 0.8000 O.2 1 UNK -0.2704 8 C5 -34.7890 -14.6910 -1.3330 C.3 1 UNK 0.1494 9 N1 -34.1160 -15.2350 -2.5230 N.3 1 UNK -0.1275 10 H -35.8060 -14.3610 -1.5920 H 1 UNK 0.0613 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 am 7 6 8 1 8 6 7 2 9 8 9 1 10 8 10 1 @MOLECULE FDBF01849_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2751 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2232 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3004 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0946 5 N1 4.1320 1.7810 -0.2380 N.ar 1 UNK -0.2423 6 C2 2.8950 1.7780 -0.7830 C.ar 1 UNK 0.0986 7 C3 1.8910 0.8930 -0.4230 C.ar 1 UNK 0.0181 8 C4 2.1860 -0.0390 0.5550 C.ar 1 UNK 0.0005 9 C5 3.4370 -0.0770 1.1430 C.ar 1 UNK 0.0181 10 C6 4.3710 0.8510 0.7140 C.ar 1 UNK 0.0986 11 C7 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1164 12 H 1.0680 -2.2000 -0.8350 H 1 UNK 0.1497 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 12 1 5 3 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01849_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2737 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2374 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2008 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0609 5 N1 4.1320 1.7810 -0.2380 N.ar 1 UNK -0.2423 6 C2 2.8950 1.7780 -0.7830 C.ar 1 UNK 0.0986 7 C3 1.8910 0.8930 -0.4230 C.ar 1 UNK 0.0181 8 C4 2.1860 -0.0390 0.5550 C.ar 1 UNK 0.0025 9 C5 3.4370 -0.0770 1.1430 C.ar 1 UNK 0.0181 10 C6 4.3710 0.8510 0.7140 C.ar 1 UNK 0.0986 11 C7 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1416 12 H -1.9210 0.3010 0.3280 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 11 1 5 4 12 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01849_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2737 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2374 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2008 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0609 5 N1 4.1320 1.7810 -0.2380 N.ar 1 UNK -0.2423 6 C2 2.8950 1.7780 -0.7830 C.ar 1 UNK 0.0986 7 C3 1.8910 0.8930 -0.4230 C.ar 1 UNK 0.0181 8 C4 2.1860 -0.0390 0.5550 C.ar 1 UNK 0.0025 9 C5 3.4370 -0.0770 1.1430 C.ar 1 UNK 0.0181 10 C6 4.3710 0.8510 0.7140 C.ar 1 UNK 0.0986 11 C7 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1416 12 H -2.8080 -1.2110 0.6960 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 11 1 5 4 12 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01850_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0920 -2.7750 1.0540 O.3 1 UNK -0.2195 2 C -3.2070 -1.3930 0.7340 C.3 1 UNK 0.1955 3 O1 -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2747 4 C1 -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2288 5 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3023 6 C2 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.1316 7 C3 -1.9640 0.7060 0.2240 C.ar 1 UNK -0.0113 8 C4 -2.1310 1.6420 1.2240 C.ar 1 UNK -0.0037 9 C5 -2.2720 2.9860 0.8760 C.ar 1 UNK -0.0003 10 C6 -2.2410 3.3650 -0.4650 C.ar 1 UNK -0.0000 11 C7 -2.0700 2.4020 -1.4590 C.ar 1 UNK -0.0003 12 C8 -1.9300 1.0580 -1.1110 C.ar 1 UNK -0.0037 13 C9 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1107 14 H 1.0680 -2.2000 -0.8350 H 1 UNK 0.1495 @BOND 1 1 2 1 2 2 6 1 3 3 4 2 4 4 5 am 5 4 6 1 6 5 14 1 7 5 13 1 8 6 7 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01850_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0920 -2.7750 1.0540 O.3 1 UNK -0.2195 2 C -3.2070 -1.3930 0.7340 C.3 1 UNK 0.1955 3 O1 -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2729 4 C1 -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2473 5 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2097 6 C2 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.1333 7 C3 -1.9640 0.7060 0.2240 C.ar 1 UNK -0.0113 8 C4 -2.1310 1.6420 1.2240 C.ar 1 UNK -0.0037 9 C5 -2.2720 2.9860 0.8760 C.ar 1 UNK -0.0003 10 C6 -2.2410 3.3650 -0.4650 C.ar 1 UNK -0.0000 11 C7 -2.0700 2.4020 -1.4590 C.ar 1 UNK -0.0003 12 C8 -1.9300 1.0580 -1.1110 C.ar 1 UNK -0.0037 13 C9 1.1320 -1.0250 0.9840 C.3 1 UNK 0.0896 14 H 1.9020 -0.3050 0.6700 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 6 1 3 3 4 2 4 4 5 am 5 4 6 1 6 5 13 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 13 14 1 @MOLECULE FDBF01853_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9890 0.7670 -0.1610 C.3 1 UNK 0.0264 2 C1 4.8530 0.7980 1.3790 C.3 1 UNK 0.0021 3 C2 4.0660 2.1140 1.4960 C.3 1 UNK 0.0001 4 C3 2.8840 1.7010 0.5990 C.3 1 UNK 0.0001 5 C4 3.6250 1.2730 -0.6890 C.3 1 UNK 0.0022 6 C5 2.5770 0.4130 1.3070 C.3 1 UNK 0.0000 7 C6 3.7180 -0.1150 1.7520 C.3 1 UNK 0.0001 8 O 5.7200 -0.3920 -2.1530 O.3 1 UNK -0.2277 9 C7 5.4560 -0.5820 -0.7580 C.3 1 UNK 0.1306 10 H 4.7110 -1.3820 -0.6430 H 1 UNK 0.0661 @BOND 1 1 9 1 2 1 5 1 3 1 2 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 4 6 1 9 6 7 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01853_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4080 -1.7070 -0.5960 C.3 1 UNK 0.0066 2 C1 4.9890 0.7670 -0.1610 C.3 1 UNK 0.0301 3 C2 4.8530 0.7980 1.3790 C.3 1 UNK 0.0024 4 C3 4.0660 2.1140 1.4960 C.3 1 UNK 0.0001 5 C4 2.8840 1.7010 0.5990 C.3 1 UNK 0.0001 6 C5 3.6250 1.2730 -0.6890 C.3 1 UNK 0.0025 7 C6 2.5770 0.4130 1.3070 C.3 1 UNK 0.0000 8 C7 3.7180 -0.1150 1.7520 C.3 1 UNK 0.0001 9 O 5.7200 -0.3920 -2.1530 O.3 1 UNK -0.2235 10 C8 5.4560 -0.5820 -0.7580 C.3 1 UNK 0.1477 11 H 3.5980 -1.6210 -1.3350 H 1 UNK 0.0338 @BOND 1 1 11 1 2 1 10 1 3 2 10 1 4 2 6 1 5 2 3 1 6 3 4 1 7 3 8 1 8 4 5 1 9 5 6 1 10 5 7 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF01853_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4080 -1.7070 -0.5960 C.3 1 UNK 0.0286 2 C1 4.9890 0.7670 -0.1610 C.3 1 UNK 0.0244 3 C2 4.8530 0.7980 1.3790 C.3 1 UNK 0.0021 4 C3 4.0660 2.1140 1.4960 C.3 1 UNK 0.0001 5 C4 2.8840 1.7010 0.5990 C.3 1 UNK 0.0001 6 C5 3.6250 1.2730 -0.6890 C.3 1 UNK 0.0021 7 C6 2.5770 0.4130 1.3070 C.3 1 UNK 0.0000 8 C7 3.7180 -0.1150 1.7520 C.3 1 UNK 0.0001 9 O 5.7200 -0.3920 -2.1530 O.3 1 UNK -0.2299 10 C8 5.4560 -0.5820 -0.7580 C.3 1 UNK 0.1086 11 H 6.3890 -0.8770 -0.2570 H 1 UNK 0.0640 @BOND 1 1 10 1 2 2 10 1 3 2 6 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 5 7 1 10 7 8 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01853_H_4 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2730 -1.5860 -1.6310 C.3 1 UNK -0.0238 2 C1 4.4080 -1.7070 -0.5960 C.3 1 UNK 0.0284 3 C2 4.9890 0.7670 -0.1610 C.3 1 UNK 0.0304 4 C3 4.8530 0.7980 1.3790 C.3 1 UNK 0.0024 5 C4 4.0660 2.1140 1.4960 C.3 1 UNK 0.0001 6 C5 2.8840 1.7010 0.5990 C.3 1 UNK 0.0001 7 C6 3.6250 1.2730 -0.6890 C.3 1 UNK 0.0025 8 C7 2.5770 0.4130 1.3070 C.3 1 UNK 0.0000 9 C8 3.7180 -0.1150 1.7520 C.3 1 UNK 0.0001 10 O 5.7200 -0.3920 -2.1530 O.3 1 UNK -0.2232 11 C9 5.4560 -0.5820 -0.7580 C.3 1 UNK 0.1516 12 H 2.3500 -1.2600 -1.1290 H 1 UNK 0.0313 @BOND 1 1 12 1 2 1 2 1 3 2 11 1 4 3 11 1 5 3 7 1 6 3 4 1 7 4 5 1 8 4 9 1 9 5 6 1 10 6 7 1 11 6 8 1 12 8 9 1 13 10 11 1 @MOLECULE FDBF01853_H_5 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2730 -1.5860 -1.6310 C.3 1 UNK 0.0023 2 C1 4.4080 -1.7070 -0.5960 C.3 1 UNK 0.0264 3 C2 4.9890 0.7670 -0.1610 C.3 1 UNK 0.0244 4 C3 4.8530 0.7980 1.3790 C.3 1 UNK 0.0021 5 C4 4.0660 2.1140 1.4960 C.3 1 UNK 0.0001 6 C5 2.8840 1.7010 0.5990 C.3 1 UNK 0.0001 7 C6 3.6250 1.2730 -0.6890 C.3 1 UNK 0.0021 8 C7 2.5770 0.4130 1.3070 C.3 1 UNK 0.0000 9 C8 3.7180 -0.1150 1.7520 C.3 1 UNK 0.0001 10 O 5.7200 -0.3920 -2.1530 O.3 1 UNK -0.2299 11 C9 5.4560 -0.5820 -0.7580 C.3 1 UNK 0.1085 12 H 6.3890 -0.8770 -0.2570 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 11 1 3 3 11 1 4 3 7 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 7 1 10 6 8 1 11 8 9 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF01854_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0280 -0.7310 1.3540 C.ar 1 UNK 0.0077 2 C1 -2.9550 0.2920 1.5560 C.ar 1 UNK -0.0025 3 C2 -4.2630 0.1490 1.0950 C.ar 1 UNK -0.0086 4 C3 -4.6460 -1.0170 0.4320 C.ar 1 UNK -0.0451 5 C4 -3.7190 -2.0400 0.2300 C.ar 1 UNK -0.0086 6 C5 -2.4110 -1.8970 0.6910 C.ar 1 UNK -0.0025 7 O -0.6540 -0.4980 3.2810 O.3 1 UNK -0.2183 8 C6 -0.6110 -0.5770 1.8550 C.3 1 UNK 0.1742 9 C7 0.1110 0.6630 1.3060 C.3 1 UNK 0.0375 10 C8 0.1930 0.6850 -0.2230 C.3 1 UNK 0.0031 11 H -5.6780 -1.1300 0.0680 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01854_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3630 0.4140 -0.2690 C.3 1 UNK -0.0234 2 C1 1.5180 1.3170 0.2790 C.ar 1 UNK 0.0077 3 C2 1.7270 1.5130 -1.0660 C.ar 1 UNK -0.0018 4 C3 2.2100 2.7500 -1.4930 C.ar 1 UNK -0.0002 5 C4 2.4700 3.7560 -0.5620 C.ar 1 UNK -0.0000 6 C5 2.2470 3.5250 0.7950 C.ar 1 UNK -0.0002 7 C6 1.7640 2.2870 1.2220 C.ar 1 UNK -0.0018 8 C7 -0.5520 0.0010 0.9630 C.3 1 UNK 0.0330 9 O 1.5830 -0.2760 2.0400 O.3 1 UNK -0.2183 10 C8 0.9870 -0.0410 0.7470 C.3 1 UNK 0.1739 11 H -2.4370 0.4140 -0.0310 H 1 UNK 0.0313 @BOND 1 1 11 1 2 1 8 1 3 2 3 ar 4 2 10 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 10 1 11 9 10 1 @MOLECULE FDBF01854_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8110 -0.0220 -0.9730 C.3 1 UNK 0.0306 2 O 1.3270 0.2520 -2.0470 O.3 1 UNK -0.2254 3 C1 0.7280 0.0320 -0.7520 C.3 1 UNK 0.1273 4 C2 -1.6230 -0.4230 0.2620 C.3 1 UNK 0.0026 5 C3 1.2640 -1.3170 -0.2640 C.ar 1 UNK 0.0014 6 C4 1.4700 -1.4940 1.0840 C.ar 1 UNK -0.0022 7 C5 1.9600 -2.7220 1.5290 C.ar 1 UNK -0.0003 8 C6 2.2290 -3.7390 0.6120 C.ar 1 UNK -0.0000 9 C7 2.0090 -3.5270 -0.7490 C.ar 1 UNK -0.0003 10 C8 1.5200 -2.2980 -1.1930 C.ar 1 UNK -0.0022 11 H 1.0120 0.9000 -0.1390 H 1 UNK 0.0685 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 4 3 5 1 5 3 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01854_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2730 -1.5860 -1.6310 C.3 1 UNK 0.0026 2 C1 6.7540 -0.9930 -0.0600 C.ar 1 UNK 0.0014 3 C2 7.9890 -0.6110 -0.5930 C.ar 1 UNK -0.0022 4 C3 9.1760 -0.9780 0.0460 C.ar 1 UNK -0.0003 5 C4 9.1320 -1.7310 1.2220 C.ar 1 UNK -0.0000 6 C5 7.9000 -2.1180 1.7560 C.ar 1 UNK -0.0003 7 C6 6.7150 -1.7510 1.1140 C.ar 1 UNK -0.0022 8 C7 4.4080 -1.7070 -0.5960 C.3 1 UNK 0.0306 9 O 5.7200 -0.3920 -2.1530 O.3 1 UNK -0.2254 10 C8 5.4560 -0.5820 -0.7580 C.3 1 UNK 0.1273 11 H 5.1240 0.3770 -0.3340 H 1 UNK 0.0685 @BOND 1 1 8 1 2 2 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 10 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF01854_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4460 1.1520 -0.1820 C.ar 1 UNK 0.0077 2 C1 1.6450 1.3600 1.1650 C.ar 1 UNK -0.0018 3 C2 1.9310 2.6510 1.6090 C.ar 1 UNK -0.0002 4 C3 2.0110 3.7010 0.6950 C.ar 1 UNK -0.0000 5 C4 1.8050 3.4610 -0.6640 C.ar 1 UNK -0.0002 6 C5 1.5190 2.1700 -1.1080 C.ar 1 UNK -0.0018 7 C6 -1.2250 -0.3470 0.4230 C.3 1 UNK -0.0234 8 C7 -0.3930 -0.4760 -0.8550 C.3 1 UNK 0.0330 9 O 1.7410 -0.3870 -1.9680 O.3 1 UNK -0.2183 10 C8 1.1330 -0.2610 -0.6680 C.3 1 UNK 0.1739 11 H -2.2890 -0.5100 0.1980 H 1 UNK 0.0313 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 11 1 10 8 10 1 11 9 10 1 @MOLECULE FDBF01854_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9460 -3.2050 1.3230 C.3 1 UNK 0.0031 2 C1 -2.1610 -3.5680 -0.1490 C.3 1 UNK 0.0375 3 C2 -4.1740 -2.0290 -0.4800 C.ar 1 UNK 0.0077 4 C3 -5.3160 -1.7880 0.2840 C.ar 1 UNK -0.0025 5 C4 -5.8230 -0.4930 0.3910 C.ar 1 UNK -0.0086 6 C5 -5.1870 0.5610 -0.2650 C.ar 1 UNK -0.0451 7 C6 -4.0450 0.3200 -1.0290 C.ar 1 UNK -0.0086 8 C7 -3.5390 -0.9750 -1.1370 C.ar 1 UNK -0.0025 9 O -3.7300 -3.8350 -1.9630 O.3 1 UNK -0.2183 10 C8 -3.6250 -3.4320 -0.5960 C.3 1 UNK 0.1742 11 H -5.5860 1.5830 -0.1800 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 10 1 3 3 8 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 9 10 1 @MOLECULE FDBF01855_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0728 2 C1 -2.1590 -2.2240 -0.6450 C.ar 1 UNK 0.0166 3 C2 -3.5140 -2.4300 -0.9080 C.ar 1 UNK 0.0013 4 C3 -4.4540 -1.4830 -0.5030 C.ar 1 UNK 0.0001 5 C4 -4.0410 -0.3310 0.1650 C.ar 1 UNK 0.0013 6 C5 -2.6860 -0.1250 0.4280 C.ar 1 UNK 0.0166 7 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2725 8 C6 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2544 9 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1860 10 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.2263 11 C7 1.3510 0.1040 1.5270 C.2 1 UNK 0.2478 12 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2730 13 C8 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1734 14 H -0.0510 1.3450 0.3790 H 1 UNK 0.1734 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 13 1 11 9 10 1 12 10 14 1 13 10 11 am 14 11 13 1 15 11 12 2 @MOLECULE FDBF01855_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0747 2 C1 -2.1590 -2.2240 -0.6450 C.ar 1 UNK 0.0166 3 C2 -3.5140 -2.4300 -0.9080 C.ar 1 UNK 0.0013 4 C3 -4.4540 -1.4830 -0.5030 C.ar 1 UNK 0.0001 5 C4 -4.0410 -0.3310 0.1650 C.ar 1 UNK 0.0013 6 C5 -2.6860 -0.1250 0.4280 C.ar 1 UNK 0.0166 7 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2728 8 C6 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2510 9 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1649 10 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1031 11 C7 1.3510 0.1040 1.5270 C.2 1 UNK 0.2640 12 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2715 13 C8 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1363 14 H 2.6340 -1.5280 0.8930 H 1 UNK 0.0504 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 13 1 11 9 10 1 12 10 11 am 13 11 13 1 14 11 12 2 15 13 14 1 @MOLECULE FDBF01855_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6350 -2.0090 0.3330 O.2 1 UNK -0.2658 2 C 0.7170 -0.7960 0.2140 C.ar 1 UNK 0.2721 3 N -0.2840 0.1800 0.2140 N.ar 1 UNK -0.2150 4 N1 0.3250 1.4320 0.0410 N.ar 1 UNK -0.2665 5 C1 1.6810 1.2030 -0.1790 C.ar 1 UNK 0.0514 6 C2 2.0050 -0.0950 -0.0790 C.ar 1 UNK 0.0262 7 C3 2.6220 2.3310 -0.4420 C.3 1 UNK 0.0512 8 C4 -0.1220 2.5440 0.8740 C.3 1 UNK 0.1518 9 C5 -1.6770 -0.0370 0.0660 C.ar 1 UNK 0.0841 10 C6 -2.2550 -1.2310 0.5100 C.ar 1 UNK 0.0192 11 C7 -3.6260 -1.4440 0.3640 C.ar 1 UNK 0.0015 12 C8 -4.4260 -0.4660 -0.2250 C.ar 1 UNK 0.0001 13 C9 -3.8550 0.7270 -0.6700 C.ar 1 UNK 0.0015 14 C10 -2.4840 0.9410 -0.5250 C.ar 1 UNK 0.0192 15 H 2.9490 -0.6530 -0.1650 H 1 UNK 0.0690 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 8 1 8 5 7 1 9 5 6 ar 10 6 15 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01856_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0078 2 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2712 3 C1 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2688 4 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.0874 5 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.0874 6 C2 1.3510 0.1040 1.5270 C.2 1 UNK 0.2688 7 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2712 8 C3 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1550 9 H 3.0820 -1.0730 -0.2530 H 1 UNK 0.0322 @BOND 1 1 9 1 2 1 8 1 3 2 3 2 4 3 4 1 5 3 8 1 6 4 5 2 7 5 6 1 8 6 8 1 9 6 7 2 @MOLECULE FDBF01857_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 1.6420 0.2570 C.ar 1 UNK 0.0734 2 C1 0.3170 2.7920 0.9170 C.ar 1 UNK 0.0166 3 C2 0.0170 4.0530 0.4010 C.ar 1 UNK 0.0013 4 C3 -0.7230 4.1670 -0.7760 C.ar 1 UNK 0.0001 5 C4 -1.1630 3.0200 -1.4370 C.ar 1 UNK 0.0013 6 C5 -0.8630 1.7590 -0.9210 C.ar 1 UNK 0.0166 7 C6 -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0734 8 C7 -2.1590 -2.2240 -0.6450 C.ar 1 UNK 0.0166 9 C8 -3.5140 -2.4300 -0.9080 C.ar 1 UNK 0.0013 10 C9 -4.4540 -1.4830 -0.5030 C.ar 1 UNK 0.0001 11 C10 -4.0410 -0.3310 0.1650 C.ar 1 UNK 0.0013 12 C11 -2.6860 -0.1250 0.4280 C.ar 1 UNK 0.0166 13 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2728 14 C12 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2499 15 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1791 16 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1791 17 C13 1.3510 0.1040 1.5270 C.2 1 UNK 0.2499 18 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2728 19 C14 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1350 20 H 2.6340 -1.5280 0.8930 H 1 UNK 0.0503 @BOND 1 1 6 ar 2 1 16 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 15 1 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 2 16 14 15 am 17 14 19 1 18 15 16 1 19 16 17 am 20 17 19 1 21 17 18 2 22 19 20 1 @MOLECULE FDBF01859_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0747 2 C1 -2.1590 -2.2240 -0.6450 C.ar 1 UNK 0.0166 3 C2 -3.5140 -2.4300 -0.9080 C.ar 1 UNK 0.0013 4 C3 -4.4540 -1.4830 -0.5030 C.ar 1 UNK 0.0001 5 C4 -4.0410 -0.3310 0.1650 C.ar 1 UNK 0.0013 6 C5 -2.6860 -0.1250 0.4280 C.ar 1 UNK 0.0166 7 C6 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0078 8 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2724 9 C7 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2547 10 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1647 11 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1029 12 C8 1.3510 0.1040 1.5270 C.2 1 UNK 0.2677 13 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2712 14 C9 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1537 15 H 3.0820 -1.0730 -0.2530 H 1 UNK 0.0322 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 15 1 9 7 14 1 10 8 9 2 11 9 10 am 12 9 14 1 13 10 11 1 14 11 12 am 15 12 14 1 16 12 13 2 @MOLECULE FDBF01859_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0728 2 C1 -2.1590 -2.2240 -0.6450 C.ar 1 UNK 0.0166 3 C2 -3.5140 -2.4300 -0.9080 C.ar 1 UNK 0.0013 4 C3 -4.4540 -1.4830 -0.5030 C.ar 1 UNK 0.0001 5 C4 -4.0410 -0.3310 0.1650 C.ar 1 UNK 0.0013 6 C5 -2.6860 -0.1250 0.4280 C.ar 1 UNK 0.0166 7 C6 3.0070 -1.5890 0.7150 C.3 1 UNK 0.0194 8 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2725 9 C7 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2534 10 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1860 11 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.2263 12 C8 1.3510 0.1040 1.5270 C.2 1 UNK 0.2468 13 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2731 14 C9 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1560 15 H -0.0510 1.3450 0.3790 H 1 UNK 0.1734 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 8 9 2 10 9 10 am 11 9 14 1 12 10 11 1 13 11 15 1 14 11 12 am 15 12 14 1 16 12 13 2 @MOLECULE FDBF01859_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 1.6420 0.2570 C.ar 1 UNK 0.0747 2 C1 0.3170 2.7920 0.9170 C.ar 1 UNK 0.0166 3 C2 0.0170 4.0530 0.4010 C.ar 1 UNK 0.0013 4 C3 -0.7230 4.1670 -0.7760 C.ar 1 UNK 0.0001 5 C4 -1.1630 3.0200 -1.4370 C.ar 1 UNK 0.0013 6 C5 -0.8630 1.7590 -0.9210 C.ar 1 UNK 0.0166 7 C6 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0078 8 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2712 9 C7 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2677 10 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1029 11 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1647 12 C8 1.3510 0.1040 1.5270 C.2 1 UNK 0.2547 13 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2724 14 C9 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1537 15 H 3.0820 -1.0730 -0.2530 H 1 UNK 0.0322 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 15 1 9 7 14 1 10 8 9 2 11 9 10 am 12 9 14 1 13 10 11 1 14 11 12 am 15 12 14 1 16 12 13 2 @MOLECULE FDBF01859_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 1.6420 0.2570 C.ar 1 UNK 0.0728 2 C1 0.3170 2.7920 0.9170 C.ar 1 UNK 0.0166 3 C2 0.0170 4.0530 0.4010 C.ar 1 UNK 0.0013 4 C3 -0.7230 4.1670 -0.7760 C.ar 1 UNK 0.0001 5 C4 -1.1630 3.0200 -1.4370 C.ar 1 UNK 0.0013 6 C5 -0.8630 1.7590 -0.9210 C.ar 1 UNK 0.0166 7 C6 3.0070 -1.5890 0.7150 C.3 1 UNK 0.0194 8 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2731 9 C7 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2468 10 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.2263 11 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1860 12 C8 1.3510 0.1040 1.5270 C.2 1 UNK 0.2534 13 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2725 14 C9 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1560 15 H -1.4240 -1.0230 0.0850 H 1 UNK 0.1734 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 8 9 2 10 9 10 am 11 9 14 1 12 10 15 1 13 10 11 1 14 11 12 am 15 12 14 1 16 12 13 2 @MOLECULE FDBF01860_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8430 -1.3350 0.7720 C.3 1 UNK -0.0254 2 C1 1.1360 -2.2330 1.7780 C.3 1 UNK 0.0140 3 O -1.0810 -3.1920 -0.0180 O.2 1 UNK -0.2711 4 C2 -1.0400 -2.1140 0.5570 C.2 1 UNK 0.2691 5 N -1.6790 -0.9020 0.2530 N.am 1 UNK -0.0874 6 N1 -1.2860 0.1090 1.1630 N.am 1 UNK -0.0874 7 C3 -0.5550 -0.4430 2.2270 C.2 1 UNK 0.2691 8 O1 -0.0720 0.0970 3.2110 O.2 1 UNK -0.2711 9 C4 -0.3410 -1.8970 1.8790 C.3 1 UNK 0.1589 10 H 2.9140 -1.5780 0.7170 H 1 UNK 0.0313 @BOND 1 1 10 1 2 1 2 1 3 2 9 1 4 3 4 2 5 4 5 1 6 4 9 1 7 5 6 2 8 6 7 1 9 7 9 1 10 7 8 2 @MOLECULE FDBF01861_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 1.6420 0.2570 C.ar 1 UNK 0.0734 2 C1 0.3170 2.7920 0.9170 C.ar 1 UNK 0.0166 3 C2 0.0170 4.0530 0.4010 C.ar 1 UNK 0.0013 4 C3 -0.7230 4.1670 -0.7760 C.ar 1 UNK 0.0001 5 C4 -1.1630 3.0200 -1.4370 C.ar 1 UNK 0.0013 6 C5 -0.8630 1.7590 -0.9210 C.ar 1 UNK 0.0166 7 C6 -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0734 8 C7 -2.1590 -2.2240 -0.6450 C.ar 1 UNK 0.0166 9 C8 -3.5140 -2.4300 -0.9080 C.ar 1 UNK 0.0013 10 C9 -4.4540 -1.4830 -0.5030 C.ar 1 UNK 0.0001 11 C10 -4.0410 -0.3310 0.1650 C.ar 1 UNK 0.0013 12 C11 -2.6860 -0.1250 0.4280 C.ar 1 UNK 0.0166 13 C12 3.0070 -1.5890 0.7150 C.3 1 UNK -0.0079 14 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2725 15 C13 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2536 16 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1788 17 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1788 18 C14 1.3510 0.1040 1.5270 C.2 1 UNK 0.2536 19 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2725 20 C15 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1524 21 H 3.0820 -1.0730 -0.2530 H 1 UNK 0.0322 @BOND 1 1 6 ar 2 1 17 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 16 1 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 21 1 16 13 20 1 17 14 15 2 18 15 16 am 19 15 20 1 20 16 17 1 21 17 18 am 22 18 20 1 23 18 19 2 @MOLECULE FDBF01863_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0728 2 C1 -2.1590 -2.2240 -0.6450 C.ar 1 UNK 0.0166 3 C2 -3.5140 -2.4300 -0.9080 C.ar 1 UNK 0.0013 4 C3 -4.4540 -1.4830 -0.5030 C.ar 1 UNK 0.0001 5 C4 -4.0410 -0.3310 0.1650 C.ar 1 UNK 0.0013 6 C5 -2.6860 -0.1250 0.4280 C.ar 1 UNK 0.0166 7 C6 3.0070 -1.5890 0.7150 C.3 1 UNK 0.0184 8 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2725 9 C7 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2534 10 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1860 11 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.2263 12 C8 1.3510 0.1040 1.5270 C.2 1 UNK 0.2468 13 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2731 14 C9 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1560 15 C10 3.1110 -0.8720 -0.6310 C.3 1 UNK 0.0010 16 H -0.0510 1.3450 0.3790 H 1 UNK 0.1734 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 15 1 9 7 14 1 10 8 9 2 11 9 10 am 12 9 14 1 13 10 11 1 14 11 16 1 15 11 12 am 16 12 14 1 17 12 13 2 @MOLECULE FDBF01863_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 1.6420 0.2570 C.ar 1 UNK 0.0728 2 C1 0.3170 2.7920 0.9170 C.ar 1 UNK 0.0166 3 C2 0.0170 4.0530 0.4010 C.ar 1 UNK 0.0013 4 C3 -0.7230 4.1670 -0.7760 C.ar 1 UNK 0.0001 5 C4 -1.1630 3.0200 -1.4370 C.ar 1 UNK 0.0013 6 C5 -0.8630 1.7590 -0.9210 C.ar 1 UNK 0.0166 7 C6 3.0070 -1.5890 0.7150 C.3 1 UNK 0.0184 8 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2731 9 C7 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2468 10 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.2263 11 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1860 12 C8 1.3510 0.1040 1.5270 C.2 1 UNK 0.2534 13 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2725 14 C9 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1560 15 C10 3.1110 -0.8720 -0.6310 C.3 1 UNK 0.0010 16 H -1.4240 -1.0230 0.0850 H 1 UNK 0.1734 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 15 1 9 7 14 1 10 8 9 2 11 9 10 am 12 9 14 1 13 10 16 1 14 10 11 1 15 11 12 am 16 12 14 1 17 12 13 2 @MOLECULE FDBF01863_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8440 -0.8350 -0.5700 C.ar 1 UNK 0.0747 2 C1 -3.0460 -1.7820 -1.5780 C.ar 1 UNK 0.0166 3 C2 -4.1840 -1.7160 -2.3810 C.ar 1 UNK 0.0013 4 C3 -5.1230 -0.7050 -2.1790 C.ar 1 UNK 0.0001 5 C4 -4.9240 0.2410 -1.1740 C.ar 1 UNK 0.0013 6 C5 -3.7860 0.1760 -0.3700 C.ar 1 UNK 0.0166 7 C6 1.8430 -1.3350 0.7720 C.3 1 UNK -0.0254 8 C7 1.1360 -2.2330 1.7780 C.3 1 UNK 0.0140 9 O -1.0810 -3.1920 -0.0180 O.2 1 UNK -0.2724 10 C8 -1.0400 -2.1140 0.5570 C.2 1 UNK 0.2550 11 N -1.6790 -0.9020 0.2530 N.am 1 UNK -0.1647 12 N1 -1.2860 0.1090 1.1630 N.am 1 UNK -0.1029 13 C9 -0.5550 -0.4430 2.2270 C.2 1 UNK 0.2680 14 O1 -0.0720 0.0970 3.2110 O.2 1 UNK -0.2712 15 C10 -0.3410 -1.8970 1.8790 C.3 1 UNK 0.1576 16 H 2.9140 -1.5780 0.7170 H 1 UNK 0.0313 @BOND 1 1 2 ar 2 1 6 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 16 1 9 7 8 1 10 8 15 1 11 9 10 2 12 10 11 am 13 10 15 1 14 11 12 1 15 12 13 am 16 13 15 1 17 13 14 2 @MOLECULE FDBF01863_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2380 1.5000 0.8460 C.ar 1 UNK 0.0747 2 C1 -1.0120 2.4420 1.8530 C.ar 1 UNK 0.0166 3 C2 -0.9640 3.8010 1.5430 C.ar 1 UNK 0.0013 4 C3 -1.1410 4.2230 0.2260 C.ar 1 UNK 0.0001 5 C4 -1.3660 3.2850 -0.7830 C.ar 1 UNK 0.0013 6 C5 -1.4140 1.9260 -0.4730 C.ar 1 UNK 0.0166 7 C6 1.8430 -1.3350 0.7720 C.3 1 UNK -0.0254 8 C7 1.1360 -2.2330 1.7780 C.3 1 UNK 0.0140 9 O -1.0810 -3.1920 -0.0180 O.2 1 UNK -0.2712 10 C8 -1.0400 -2.1140 0.5570 C.2 1 UNK 0.2680 11 N -1.6790 -0.9020 0.2530 N.am 1 UNK -0.1029 12 N1 -1.2860 0.1090 1.1630 N.am 1 UNK -0.1647 13 C9 -0.5550 -0.4430 2.2270 C.2 1 UNK 0.2550 14 O1 -0.0720 0.0970 3.2110 O.2 1 UNK -0.2724 15 C10 -0.3410 -1.8970 1.8790 C.3 1 UNK 0.1576 16 H 2.9140 -1.5780 0.7170 H 1 UNK 0.0313 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 16 1 9 7 8 1 10 8 15 1 11 9 10 2 12 10 11 am 13 10 15 1 14 11 12 1 15 12 13 am 16 13 15 1 17 13 14 2 @MOLECULE FDBF01865_H_1 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 1.6420 0.2570 C.ar 1 UNK 0.0734 2 C1 0.3170 2.7920 0.9170 C.ar 1 UNK 0.0166 3 C2 0.0170 4.0530 0.4010 C.ar 1 UNK 0.0013 4 C3 -0.7230 4.1670 -0.7760 C.ar 1 UNK 0.0001 5 C4 -1.1630 3.0200 -1.4370 C.ar 1 UNK 0.0013 6 C5 -0.8630 1.7590 -0.9210 C.ar 1 UNK 0.0166 7 C6 -1.7420 -1.0710 0.0230 C.ar 1 UNK 0.0734 8 C7 -2.1590 -2.2240 -0.6450 C.ar 1 UNK 0.0166 9 C8 -3.5140 -2.4300 -0.9080 C.ar 1 UNK 0.0013 10 C9 -4.4540 -1.4830 -0.5030 C.ar 1 UNK 0.0001 11 C10 -4.0410 -0.3310 0.1650 C.ar 1 UNK 0.0013 12 C11 -2.6860 -0.1250 0.4280 C.ar 1 UNK 0.0166 13 C12 3.0070 -1.5890 0.7150 C.3 1 UNK 0.0139 14 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2725 15 C13 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2539 16 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.1788 17 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1788 18 C14 1.3510 0.1040 1.5270 C.2 1 UNK 0.2539 19 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2725 20 C15 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1563 21 C16 3.1110 -0.8720 -0.6310 C.3 1 UNK -0.0254 22 H 4.1030 -1.0150 -1.0840 H 1 UNK 0.0313 @BOND 1 1 6 ar 2 1 17 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 16 1 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 21 1 16 13 20 1 17 14 15 2 18 15 16 am 19 15 20 1 20 16 17 1 21 17 18 am 22 18 20 1 23 18 19 2 24 21 22 1 @MOLECULE FDBF01866_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2715 2 C 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2651 3 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.0877 4 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.0877 5 C1 1.3510 0.1040 1.5270 C.2 1 UNK 0.2651 6 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2715 7 C2 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1376 8 H 2.6340 -1.5280 0.8930 H 1 UNK 0.0504 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 4 2 5 4 5 1 6 5 7 1 7 5 6 2 8 7 8 1 @MOLECULE FDBF01867_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7320 -2.7020 -0.1020 O.3 1 UNK -0.2865 2 C 2.4130 -1.3800 -0.0350 C.ar 1 UNK 0.1983 3 C1 1.1240 -0.9570 -0.3600 C.ar 1 UNK 0.0339 4 C2 0.8170 0.3910 -0.2860 C.ar 1 UNK -0.0387 5 C3 1.7580 1.3280 0.1020 C.ar 1 UNK 0.0339 6 C4 3.0470 0.9050 0.4270 C.ar 1 UNK 0.1983 7 O1 3.9850 1.8130 0.8130 O.3 1 UNK -0.2865 8 C5 3.3740 -0.4500 0.3580 C.ar 1 UNK 0.0840 9 H -0.2000 0.7240 -0.5420 H 1 UNK 0.0632 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 @MOLECULE FDBF01870_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3000 1.2560 -0.0550 S.2 1 UNK -0.0517 2 C -1.3220 -0.1220 -0.0520 C.ar 1 UNK 0.0891 3 N -0.6910 -1.2760 -0.0230 N.ar 1 UNK -0.1493 4 N1 0.6830 -1.1090 -0.0020 N.ar 1 UNK -0.1393 5 C1 1.0440 0.1730 -0.0150 C.ar 1 UNK 0.1587 6 H -2.4120 0.0250 -0.0730 H 1 UNK 0.0926 @BOND 1 1 2 ar 2 1 5 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar @MOLECULE FDBF01873_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5630 2.5310 -0.3250 S.3 1 UNK -0.0630 2 C 1.9460 1.1110 0.3560 C.3 1 UNK 0.1387 3 N 2.5430 -0.1630 0.2700 N.3 1 UNK -0.2876 4 C1 3.8010 -0.4380 -0.4310 C.3 1 UNK 0.0693 5 C2 3.5580 -0.8370 -1.8720 C.3 1 UNK 0.0185 6 H 2.0880 -1.0580 0.7200 H 1 UNK 0.1241 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF01873_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.6490 -0.3230 -2.1120 S.3 1 UNK -0.0630 2 C -1.4920 0.3670 -0.8190 C.3 1 UNK 0.1387 3 N -2.6360 -0.1810 -0.2030 N.3 1 UNK -0.2876 4 C1 -3.3350 0.4300 0.9320 C.3 1 UNK 0.0693 5 C2 -4.3960 1.4060 0.4690 C.3 1 UNK 0.0185 6 H -3.0800 -1.1330 -0.5300 H 1 UNK 0.1241 @BOND 1 1 2 1 2 2 3 1 3 3 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF01875_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1490 -1.3940 0.3380 O.3 1 UNK -0.3574 2 C -0.6770 -0.2630 -0.4130 C.3 1 UNK 0.1097 3 C1 -1.4550 1.0100 -0.0020 C.3 1 UNK 0.0960 4 N -2.9030 0.7940 -0.1740 N.3 1 UNK -0.2147 5 C2 -3.3320 -0.3870 0.5760 C.3 1 UNK 0.1207 6 C3 -2.5440 -1.6110 0.1360 C.3 1 UNK 0.1604 7 C4 -1.0540 2.2300 -0.8340 C.3 1 UNK 0.0210 8 H 0.4060 -0.1880 -0.2340 H 1 UNK 0.0643 @BOND 1 1 2 1 2 1 6 1 3 2 8 1 4 2 3 1 5 3 7 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF01876_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9630 14.0320 -1.6730 O.2 1 UNK -0.2684 2 C 0.5830 12.9200 -1.3470 C.2 1 UNK 0.2646 3 N 0.4400 11.8720 -2.1720 N.am 1 UNK -0.2033 4 C1 -0.0090 10.6600 -1.5180 C.3 1 UNK 0.0961 5 C2 -0.3200 11.1250 -0.0770 C.2 1 UNK -0.0044 6 C3 0.2090 12.5670 0.0600 C.2 1 UNK 0.0563 7 H 0.8120 9.9290 -1.4850 H 1 UNK 0.0591 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 4 7 1 6 4 5 1 7 5 6 2 @MOLECULE FDBF01877_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3890 2.6930 -0.9350 C.1 1 UNK -0.1185 2 C1 4.1400 2.4450 -1.8390 C.1 1 UNK -0.0940 3 C2 5.0540 2.1430 -2.9390 C.3 1 UNK 0.0897 4 H 2.7020 2.9210 -0.1070 H 1 UNK 0.1228 @BOND 1 1 2 3 2 1 4 1 3 2 3 1 @MOLECULE FDBF01877_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6930 0.0430 -0.6840 C.3 1 UNK 0.0512 2 C1 -4.0460 -0.5180 -0.6240 C.1 1 UNK -0.0825 3 C2 -5.1540 -0.9770 -0.5810 C.1 1 UNK -0.0145 4 H -2.1990 -0.0170 0.2970 H 1 UNK 0.0458 @BOND 1 1 2 1 2 1 4 1 3 2 3 3 @MOLECULE FDBF01878_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK -0.0172 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0740 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1385 4 C3 8.7870 0.8180 1.1090 C.3 1 UNK 0.0093 5 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 6 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2406 7 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2035 8 H 7.8100 3.5430 0.8320 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 8 1 3 2 6 1 4 2 4 1 5 3 7 1 6 5 6 2 7 6 7 am @MOLECULE FDBF01878_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0096 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0782 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0896 4 C3 8.7870 0.8180 1.1090 C.3 1 UNK 0.0096 5 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 6 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2406 7 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2101 8 H 4.1830 -0.8030 -0.2760 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 6 1 3 2 4 1 4 3 8 1 5 3 7 1 6 5 6 2 7 6 7 am @MOLECULE FDBF01878_H_12 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0093 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0740 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1385 4 C3 8.7870 0.8180 1.1090 C.3 1 UNK -0.0172 5 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 6 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2406 7 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2035 8 H 9.8330 0.7410 0.7760 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 6 1 3 2 4 1 4 3 7 1 5 4 8 1 6 5 6 2 7 6 7 am @MOLECULE FDBF01878_H_13 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2734 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2411 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2101 4 C1 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0896 5 C2 -2.2500 1.4920 0.2960 C.3 1 UNK 0.0101 6 C3 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0868 7 H 2.7530 -1.4770 -0.0210 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF01878_H_14 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2752 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2213 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.2763 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.1149 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.1149 6 C3 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0547 7 C4 -1.3410 0.4150 -0.1620 C.3 1 UNK 0.0050 8 H -3.0100 -0.8730 0.1790 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 5 1 5 3 4 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF01878_H_15 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2749 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2254 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.2760 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.1149 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.1149 6 C3 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0808 7 C4 -1.3410 0.4150 -0.1620 C.3 1 UNK -0.0168 8 H -0.6880 -0.3070 -0.6740 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 5 1 5 3 4 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF01878_H_16 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2751 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.2220 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.3027 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.1106 5 C2 2.3040 -1.1470 1.4110 C.3 1 UNK 0.0765 6 C3 2.7120 -1.1730 2.9120 C.3 1 UNK 0.0096 7 C4 2.4170 -2.6130 0.9270 C.3 1 UNK 0.0096 8 H -0.9010 -0.2150 0.0160 H 1 UNK 0.1495 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 3 8 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF01878_H_17 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2737 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.2368 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2038 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.1385 5 C2 2.3040 -1.1470 1.4110 C.3 1 UNK 0.0518 6 C3 2.7120 -1.1730 2.9120 C.3 1 UNK 0.0049 7 C4 2.4170 -2.6130 0.9270 C.3 1 UNK 0.0049 8 H 2.9870 -0.4300 0.9330 H 1 UNK 0.0407 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 5 7 1 6 5 8 1 7 5 6 1 @MOLECULE FDBF01878_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2038 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2370 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2737 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0562 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.1385 6 C3 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0050 7 H 13.1350 -9.7500 -0.2770 H 1 UNK 0.0408 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 7 1 6 4 6 1 @MOLECULE FDBF01878_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4570 -1.9270 0.7500 C.3 1 UNK -0.0167 2 C1 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0823 3 C2 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1385 4 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2734 5 C3 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2411 6 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.2035 7 H -5.7810 -2.9570 0.5420 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 7 1 3 2 5 1 4 3 6 1 5 4 5 2 6 5 6 am @MOLECULE FDBF01878_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4570 -1.9270 0.7500 C.3 1 UNK 0.0101 2 C1 -4.2560 -1.5360 -0.1130 C.3 1 UNK 0.0851 3 C2 -1.9720 -0.4750 -1.5930 C.3 1 UNK 0.1107 4 O -4.3160 0.5690 1.0340 O.2 1 UNK -0.2751 5 C3 -3.7600 -0.1260 0.1780 C.2 1 UNK 0.2225 6 N -2.6620 0.3090 -0.5710 N.am 1 UNK -0.3027 7 H -2.2590 1.3200 -0.4060 H 1 UNK 0.1495 @BOND 1 1 2 1 2 2 5 1 3 3 6 1 4 4 5 2 5 5 6 am 6 6 7 1 @MOLECULE FDBF01878_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2370 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2038 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0562 5 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0050 6 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1385 7 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0408 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 3 6 1 5 4 7 1 6 4 5 1 @MOLECULE FDBF01878_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2411 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2734 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2101 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0868 5 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0101 6 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0896 7 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0558 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 3 6 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF01878_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2370 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0562 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0050 5 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0408 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2038 7 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1385 @BOND 1 1 6 am 2 1 3 1 3 1 2 2 4 3 5 1 5 3 4 1 6 6 7 1 @MOLECULE FDBF01878_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2411 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2734 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0823 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK -0.0167 5 H 9.8760 -15.5820 0.7160 H 1 UNK 0.0317 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2035 7 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1385 @BOND 1 1 6 am 2 1 3 1 3 1 2 2 4 3 4 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF01878_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2411 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2734 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0868 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0101 5 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2101 6 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0896 7 H 13.1710 -17.5580 -0.9500 H 1 UNK 0.0558 @BOND 1 1 5 am 2 1 3 1 3 1 2 2 4 3 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF01878_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2734 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2411 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2101 4 C1 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0101 5 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0868 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 7 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 6 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF01883_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2045 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1368 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK 0.0163 4 C2 4.5700 -2.3770 0.1050 C.3 1 UNK 0.1198 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK 0.0471 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1819 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2906 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK 0.0404 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK 0.0323 10 N 6.0340 -0.8720 0.9580 N.2 1 UNK -0.1609 11 H 4.1130 -0.3030 0.4030 H 1 UNK 0.0815 @BOND 1 1 2 1 2 2 9 1 3 2 3 2 4 3 4 1 5 4 6 1 6 4 5 1 7 5 11 1 8 5 10 2 9 6 8 1 10 6 7 2 11 8 9 2 @MOLECULE FDBF01883_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2045 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1368 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK 0.0169 4 C2 4.5700 -2.3770 0.1050 C.3 1 UNK 0.1265 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK 0.0741 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1825 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2906 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK 0.0405 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK 0.0323 10 N 6.0340 -0.8720 0.9580 N.2 1 UNK -0.3008 11 H 6.3400 0.1370 1.2720 H 1 UNK 0.1864 @BOND 1 1 2 1 2 2 9 1 3 2 3 2 4 3 4 1 5 4 6 1 6 4 5 1 7 5 10 2 8 6 8 1 9 6 7 2 10 8 9 2 11 10 11 1 @MOLECULE FDBF01884_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2045 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1368 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK 0.0162 4 C2 4.5700 -2.3770 0.1050 C.3 1 UNK 0.1176 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK 0.0203 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1818 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2906 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK 0.0404 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK 0.0323 10 N 6.0340 -0.8720 0.9580 N.2 1 UNK -0.2801 11 C7 6.4380 0.4590 1.3720 C.3 1 UNK 0.1505 12 H 4.1130 -0.3030 0.4030 H 1 UNK 0.0792 @BOND 1 1 2 1 2 2 9 1 3 2 3 2 4 3 4 1 5 4 6 1 6 4 5 1 7 5 12 1 8 5 10 2 9 6 8 1 10 6 7 2 11 8 9 2 12 10 11 1 @MOLECULE FDBF01884_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2045 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1368 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK 0.0169 4 C2 4.5700 -2.3770 0.1050 C.3 1 UNK 0.1268 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK 0.0782 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1825 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2906 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK 0.0405 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK 0.0323 10 N 6.0340 -0.8720 0.9580 N.2 1 UNK -0.2773 11 C7 6.4380 0.4590 1.3720 C.3 1 UNK 0.0997 12 H 7.1490 0.8650 0.6370 H 1 UNK 0.0588 @BOND 1 1 2 1 2 2 9 1 3 2 3 2 4 3 4 1 5 4 6 1 6 4 5 1 7 5 10 2 8 6 8 1 9 6 7 2 10 8 9 2 11 10 11 1 12 11 12 1 @MOLECULE FDBF01885_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2045 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1368 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK 0.0162 4 C2 4.5700 -2.3770 0.1050 C.3 1 UNK 0.1176 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK 0.0203 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1818 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2906 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK 0.0404 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK 0.0323 10 N 6.0340 -0.8720 0.9580 N.2 1 UNK -0.2822 11 C7 6.4380 0.4590 1.3720 C.3 1 UNK 0.1245 12 C8 7.4330 1.0270 0.3430 C.3 1 UNK 0.0283 13 H 4.1130 -0.3030 0.4030 H 1 UNK 0.0792 @BOND 1 1 2 1 2 2 9 1 3 2 3 2 4 3 4 1 5 4 6 1 6 4 5 1 7 5 13 1 8 5 10 2 9 6 8 1 10 6 7 2 11 8 9 2 12 10 11 1 13 11 12 1 @MOLECULE FDBF01885_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2045 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1368 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK 0.0169 4 C2 4.5700 -2.3770 0.1050 C.3 1 UNK 0.1268 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK 0.0786 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1825 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2906 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK 0.0405 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK 0.0323 10 N 6.0340 -0.8720 0.9580 N.2 1 UNK -0.2731 11 C7 6.4380 0.4590 1.3720 C.3 1 UNK 0.1207 12 C8 7.4330 1.0270 0.3430 C.3 1 UNK -0.0000 13 H 7.3890 2.1260 0.3570 H 1 UNK 0.0333 @BOND 1 1 2 1 2 2 9 1 3 2 3 2 4 3 4 1 5 4 6 1 6 4 5 1 7 5 10 2 8 6 8 1 9 6 7 2 10 8 9 2 11 10 11 1 12 11 12 1 13 12 13 1 @MOLECULE FDBF01886_H_10 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.2866 2 C 5.8650 2.7260 -0.8900 C.ar 1 UNK 0.1958 3 C1 5.6060 1.4850 -1.4830 C.ar 1 UNK 0.0432 4 C2 4.6720 0.6180 -0.8810 C.ar 1 UNK 0.0177 5 C3 4.0330 1.0280 0.2920 C.ar 1 UNK 0.0805 6 N 3.1930 0.0110 0.6520 N.ar 1 UNK -0.2540 7 C4 3.2620 -1.0240 -0.2270 C.ar 1 UNK 0.0327 8 C5 4.1760 -0.6780 -1.1960 C.ar 1 UNK -0.0106 9 C6 4.5750 -1.5000 -2.3590 C.3 1 UNK 0.0320 10 C7 4.2830 2.2650 0.8950 C.ar 1 UNK 0.0223 11 C8 5.2130 3.1080 0.2800 C.ar 1 UNK 0.0436 12 H 2.6690 -1.9440 -0.1260 H 1 UNK 0.0833 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 7 12 1 12 8 9 1 13 10 11 ar @MOLECULE FDBF01886_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2045 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1368 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK 0.0162 4 C2 4.5700 -2.3770 0.1050 C.3 1 UNK 0.1176 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK 0.0203 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1818 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2906 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK 0.0404 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK 0.0323 10 N 6.0340 -0.8720 0.9580 N.2 1 UNK -0.2822 11 C7 6.4380 0.4590 1.3720 C.3 1 UNK 0.1244 12 C8 7.4330 1.0270 0.3430 C.3 1 UNK 0.0263 13 C9 7.3720 2.5650 0.3620 C.3 1 UNK 0.0021 14 H 4.1130 -0.3030 0.4030 H 1 UNK 0.0792 @BOND 1 1 2 1 2 2 9 1 3 2 3 2 4 3 4 1 5 4 6 1 6 4 5 1 7 5 14 1 8 5 10 2 9 6 8 1 10 6 7 2 11 8 9 2 12 10 11 1 13 11 12 1 14 12 13 1 @MOLECULE FDBF01886_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2045 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1368 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK 0.0169 4 C2 4.5700 -2.3770 0.1050 C.3 1 UNK 0.1268 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK 0.0786 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1825 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2906 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK 0.0405 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK 0.0323 10 N 6.0340 -0.8720 0.9580 N.2 1 UNK -0.2728 11 C7 6.4380 0.4590 1.3720 C.3 1 UNK 0.1248 12 C8 7.4330 1.0270 0.3430 C.3 1 UNK 0.0217 13 C9 7.3720 2.5650 0.3620 C.3 1 UNK -0.0243 14 H 6.6210 2.9200 -0.3600 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 9 1 3 2 3 2 4 3 4 1 5 4 6 1 6 4 5 1 7 5 10 2 8 6 8 1 9 6 7 2 10 8 9 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 @MOLECULE FDBF01886_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2699 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2520 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0412 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0666 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0261 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0983 9 C5 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 10 C6 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 11 C7 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 12 C8 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 13 C9 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 14 C10 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 15 H 1.0600 2.5260 0.5160 H 1 UNK 0.0837 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 9 1 5 4 5 ar 6 4 8 ar 7 5 6 ar 8 5 15 1 9 6 7 ar 10 7 8 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01886_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2705 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2520 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.1027 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0753 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0167 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0369 9 C5 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 10 C6 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 11 C7 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 12 C8 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 13 C9 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 14 C10 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 15 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0836 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 9 1 5 4 5 ar 6 4 8 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 15 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01886_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2699 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 4 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2428 5 C1 0.8920 1.4460 0.3950 C.ar 1 UNK 0.1028 6 C2 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0682 7 C3 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0199 8 C4 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0907 9 C5 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 10 C6 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 11 C7 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 12 C8 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 13 C9 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 14 C10 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 15 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0648 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 9 1 5 4 5 ar 6 4 8 ar 7 5 6 ar 8 6 7 ar 9 7 15 1 10 7 8 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01886_H_6 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4200 1.7090 0.1110 O.3 1 UNK -0.5055 2 N -2.5430 -2.9350 -0.2040 N.ar 1 UNK -0.2453 3 C -3.0660 -1.8910 0.5210 C.ar 1 UNK 0.0842 4 C1 -2.5280 -0.7150 -0.0020 C.ar 1 UNK 0.0528 5 C2 -1.6560 -1.0840 -1.0750 C.ar 1 UNK 0.0220 6 C3 -1.6860 -2.4750 -1.1760 C.ar 1 UNK 0.0814 7 C4 -0.9430 -3.1810 -2.1290 C.ar 1 UNK 0.0191 8 C5 -0.1440 -2.4420 -3.0060 C.ar 1 UNK 0.0015 9 C6 -0.0920 -1.0520 -2.9290 C.ar 1 UNK 0.0001 10 C7 -0.8410 -0.3600 -1.9710 C.ar 1 UNK 0.0016 11 C8 -2.9100 0.5160 0.5730 C.ar 1 UNK 0.1351 12 C9 -3.8110 0.5220 1.6440 C.ar 1 UNK 0.0367 13 C10 -4.3310 -0.6690 2.1430 C.ar 1 UNK 0.0046 14 C11 -3.9680 -1.9000 1.5910 C.ar 1 UNK 0.0193 15 H -1.8580 2.3250 0.8290 H 1 UNK 0.2922 @BOND 1 1 11 1 2 1 15 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 3 14 ar 7 4 5 ar 8 4 11 ar 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF01886_H_7 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4200 1.7090 0.1110 O.3 1 UNK -0.4799 2 N -2.5430 -2.9350 -0.2040 N.ar 1 UNK -0.2453 3 C -3.0660 -1.8910 0.5210 C.ar 1 UNK 0.0842 4 C1 -2.5280 -0.7150 -0.0020 C.ar 1 UNK 0.0530 5 C2 -1.6560 -1.0840 -1.0750 C.ar 1 UNK 0.0220 6 C3 -1.6860 -2.4750 -1.1760 C.ar 1 UNK 0.0814 7 C4 -0.9430 -3.1810 -2.1290 C.ar 1 UNK 0.0191 8 C5 -0.1440 -2.4420 -3.0060 C.ar 1 UNK 0.0015 9 C6 -0.0920 -1.0520 -2.9290 C.ar 1 UNK 0.0001 10 C7 -0.8410 -0.3600 -1.9710 C.ar 1 UNK 0.0016 11 C8 -2.9100 0.5160 0.5730 C.ar 1 UNK 0.1395 12 C9 -3.8110 0.5220 1.6440 C.ar 1 UNK 0.0370 13 C10 -4.3310 -0.6690 2.1430 C.ar 1 UNK 0.0047 14 C11 -3.9680 -1.9000 1.5910 C.ar 1 UNK 0.0193 15 C12 -1.6930 2.5050 1.0400 C.3 1 UNK 0.1805 16 H -1.3520 3.4200 0.5330 H 1 UNK 0.0811 @BOND 1 1 11 1 2 1 15 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 3 14 ar 7 4 5 ar 8 4 11 ar 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 1 @MOLECULE FDBF01886_H_8 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3640 4.4750 -0.1600 O.3 1 UNK -0.2237 2 C -1.2190 3.7750 0.3360 C.3 1 UNK 0.1742 3 O1 -2.4200 1.7090 0.1110 O.3 1 UNK -0.4730 4 N -2.5430 -2.9350 -0.2040 N.ar 1 UNK -0.2453 5 C1 -3.0660 -1.8910 0.5210 C.ar 1 UNK 0.0842 6 C2 -2.5280 -0.7150 -0.0020 C.ar 1 UNK 0.0530 7 C3 -1.6560 -1.0840 -1.0750 C.ar 1 UNK 0.0220 8 C4 -1.6860 -2.4750 -1.1760 C.ar 1 UNK 0.0814 9 C5 -0.9430 -3.1810 -2.1290 C.ar 1 UNK 0.0191 10 C6 -0.1440 -2.4420 -3.0060 C.ar 1 UNK 0.0015 11 C7 -0.0920 -1.0520 -2.9290 C.ar 1 UNK 0.0001 12 C8 -0.8410 -0.3600 -1.9710 C.ar 1 UNK 0.0016 13 C9 -2.9100 0.5160 0.5730 C.ar 1 UNK 0.1401 14 C10 -3.8110 0.5220 1.6440 C.ar 1 UNK 0.0370 15 C11 -4.3310 -0.6690 2.1430 C.ar 1 UNK 0.0047 16 C12 -3.9680 -1.9000 1.5910 C.ar 1 UNK 0.0193 17 C13 -1.6930 2.5050 1.0400 C.3 1 UNK 0.2337 18 H -0.5440 3.5780 -0.5100 H 1 UNK 0.0700 @BOND 1 1 2 1 2 2 18 1 3 2 17 1 4 3 13 1 5 3 17 1 6 4 8 ar 7 4 5 ar 8 5 6 ar 9 5 16 ar 10 6 7 ar 11 6 13 ar 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 9 10 ar 16 10 11 ar 17 11 12 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar @MOLECULE FDBF01886_H_9 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3640 4.4750 -0.1600 O.3 1 UNK -0.2195 2 C -1.2190 3.7750 0.3360 C.3 1 UNK 0.1912 3 O1 -2.4200 1.7090 0.1110 O.3 1 UNK -0.4727 4 N -2.5430 -2.9350 -0.2040 N.ar 1 UNK -0.2453 5 C1 -3.0660 -1.8910 0.5210 C.ar 1 UNK 0.0842 6 C2 -2.5280 -0.7150 -0.0020 C.ar 1 UNK 0.0530 7 C3 -1.6560 -1.0840 -1.0750 C.ar 1 UNK 0.0220 8 C4 -1.6860 -2.4750 -1.1760 C.ar 1 UNK 0.0814 9 C5 -0.9430 -3.1810 -2.1290 C.ar 1 UNK 0.0191 10 C6 -0.1440 -2.4420 -3.0060 C.ar 1 UNK 0.0015 11 C7 -0.0920 -1.0520 -2.9290 C.ar 1 UNK 0.0001 12 C8 -0.8410 -0.3600 -1.9710 C.ar 1 UNK 0.0016 13 C9 -2.9100 0.5160 0.5730 C.ar 1 UNK 0.1401 14 C10 -3.8110 0.5220 1.6440 C.ar 1 UNK 0.0370 15 C11 -4.3310 -0.6690 2.1430 C.ar 1 UNK 0.0047 16 C12 -3.9680 -1.9000 1.5910 C.ar 1 UNK 0.0193 17 C13 -0.2800 3.5010 -0.8410 C.3 1 UNK 0.0106 18 C14 -1.6930 2.5050 1.0400 C.3 1 UNK 0.2376 19 H 0.6130 2.9370 -0.5350 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 17 1 3 2 18 1 4 3 13 1 5 3 18 1 6 4 8 ar 7 4 5 ar 8 5 6 ar 9 5 16 ar 10 6 7 ar 11 6 13 ar 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 9 10 ar 16 10 11 ar 17 11 12 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 17 19 1 @MOLECULE FDBF01887_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2042 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1403 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK 0.0322 4 C2 4.5700 -2.3770 0.1050 C.2 1 UNK 0.0329 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK -0.0496 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1952 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2866 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK 0.0443 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK 0.0329 10 H 5.8480 -0.9110 0.8830 H 1 UNK 0.0625 @BOND 1 1 2 1 2 2 9 1 3 2 3 2 4 3 4 1 5 4 6 1 6 4 5 2 7 5 10 1 8 6 8 1 9 6 7 2 10 8 9 2 @MOLECULE FDBF01887_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.4800 -5.5100 -0.1250 F 1 UNK -0.2042 2 C 5.4790 -4.6420 -0.2370 C.2 1 UNK 0.1403 3 C1 5.6400 -3.3900 0.2020 C.2 1 UNK 0.0322 4 C2 4.5700 -2.3770 0.1050 C.2 1 UNK 0.0329 5 C3 4.8450 -1.1200 0.4830 C.2 1 UNK -0.0496 6 C4 3.2690 -2.8650 -0.4040 C.2 1 UNK 0.1952 7 O 2.2650 -2.1730 -0.3950 O.2 1 UNK -0.2866 8 C5 3.1680 -4.2390 -0.9240 C.2 1 UNK 0.0443 9 C6 4.2080 -5.0730 -0.8450 C.2 1 UNK 0.0329 10 H 4.1130 -0.3030 0.4030 H 1 UNK 0.0625 @BOND 1 1 2 1 2 2 9 1 3 2 3 2 4 3 4 1 5 4 6 1 6 4 5 2 7 5 10 1 8 6 8 1 9 6 7 2 10 8 9 2 @MOLECULE FDBF01889_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0940 1.7400 0.9080 C.3 1 UNK 0.0219 2 C1 0.9520 1.9700 -0.0830 C.3 1 UNK -0.0217 3 O 3.4010 -2.9590 0.7180 O.3 1 UNK -0.2832 4 C2 3.6430 -1.6670 0.3610 C.ar 1 UNK 0.2339 5 C3 2.7800 -0.6620 0.7990 C.ar 1 UNK 0.0411 6 C4 3.0260 0.6530 0.4340 C.ar 1 UNK -0.0191 7 C5 4.1150 0.9870 -0.3560 C.ar 1 UNK -0.0008 8 C6 4.9780 -0.0170 -0.7930 C.ar 1 UNK 0.0451 9 C7 4.7420 -1.3450 -0.4340 C.ar 1 UNK 0.2342 10 O1 5.5920 -2.3170 -0.8680 O.3 1 UNK -0.2831 11 H 0.2870 2.7750 0.2630 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 6 1 3 2 11 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 1 @MOLECULE FDBF01890_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4480 1.3590 0.4790 C.3 1 UNK 0.0260 2 C1 -1.8220 1.9520 -0.7920 C.3 1 UNK 0.0005 3 O -5.1600 -3.5150 -0.3700 O.3 1 UNK -0.2866 4 C2 -4.5050 -2.3400 -0.1650 C.ar 1 UNK 0.1957 5 C3 -5.1910 -1.1310 -0.2790 C.ar 1 UNK 0.0417 6 C4 -4.5210 0.0740 -0.0700 C.ar 1 UNK -0.0010 7 C5 -3.1730 0.0560 0.2520 C.ar 1 UNK -0.0220 8 C6 -2.4780 -1.1380 0.3690 C.ar 1 UNK -0.0010 9 C7 -3.1480 -2.3440 0.1600 C.ar 1 UNK 0.0417 10 C8 -1.0190 3.2480 -0.5770 C.3 1 UNK -0.0221 11 C9 -1.9310 4.3630 -0.0650 C.3 1 UNK -0.0045 12 H -0.1980 3.0870 0.1380 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 7 1 3 2 10 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 10 12 1 @MOLECULE FDBF01890_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.8610 -1.8060 0.3990 O.3 1 UNK -0.2866 2 C -7.7330 -1.0610 0.2400 C.ar 1 UNK 0.1957 3 C1 -7.1560 -0.9310 -1.0230 C.ar 1 UNK 0.0417 4 C2 -5.9990 -0.1690 -1.1860 C.ar 1 UNK -0.0010 5 C3 -5.4330 0.4540 -0.0850 C.ar 1 UNK -0.0220 6 C4 -5.9970 0.3340 1.1770 C.ar 1 UNK -0.0010 7 C5 -7.1540 -0.4290 1.3400 C.ar 1 UNK 0.0417 8 C6 -0.3970 0.4520 -0.0130 C.3 1 UNK -0.0264 9 C7 -1.6570 1.2880 -0.2270 C.3 1 UNK -0.0042 10 C8 -2.9190 0.4350 -0.0820 C.3 1 UNK 0.0043 11 C9 -4.1830 1.2790 -0.2610 C.3 1 UNK 0.0263 12 H 0.5000 1.0800 -0.1140 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 11 1 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 12 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01891_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7640 -3.3270 -0.4840 C.3 1 UNK 0.0916 2 C1 1.0140 -3.6330 -1.9610 C.3 1 UNK 0.0205 3 C2 1.7900 -2.3010 0.0330 C.3 1 UNK 0.0145 4 C3 1.8240 -0.9730 -0.7380 C.3 1 UNK -0.0249 5 N -0.6020 -2.8330 -0.3100 N.3 1 UNK -0.1329 6 H 2.5950 -0.2730 -0.3850 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 4 1 5 4 6 1 @MOLECULE FDBF01891_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7640 -3.3270 -0.4840 C.3 1 UNK 0.0685 2 C1 1.0140 -3.6330 -1.9610 C.3 1 UNK 0.0185 3 C2 1.7900 -2.3010 0.0330 C.3 1 UNK 0.0171 4 C3 1.8240 -0.9730 -0.7380 C.3 1 UNK 0.0015 5 N -0.6020 -2.8330 -0.3100 N.3 1 UNK -0.2469 6 H -0.7990 -2.5990 0.7460 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF01891_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6380 -1.0080 1.1570 C.3 1 UNK 0.0015 2 C1 -1.1700 -2.5620 -0.2380 C.3 1 UNK 0.0685 3 C2 -1.4510 -3.7670 0.6540 C.3 1 UNK 0.0185 4 N 0.0240 -1.8990 0.2450 N.3 1 UNK -0.2469 5 C3 -2.3560 -1.5880 -0.2340 C.3 1 UNK 0.0171 6 H 0.6460 -1.2380 -0.3770 H 1 UNK 0.1413 @BOND 1 1 5 1 2 2 5 1 3 2 4 1 4 2 3 1 5 4 6 1 @MOLECULE FDBF01891_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4480 1.3590 0.4790 C.3 1 UNK -0.0249 2 C1 -1.8220 1.9520 -0.7920 C.3 1 UNK 0.0145 3 C2 -1.0190 3.2480 -0.5770 C.3 1 UNK 0.0916 4 C3 -1.9310 4.3630 -0.0650 C.3 1 UNK 0.0205 5 N 0.0720 3.0340 0.3740 N.3 1 UNK -0.1329 6 H -2.9770 0.4080 0.3130 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF01891_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4480 1.3590 0.4790 C.3 1 UNK 0.0015 2 C1 -1.8220 1.9520 -0.7920 C.3 1 UNK 0.0171 3 C2 -1.0190 3.2480 -0.5770 C.3 1 UNK 0.0685 4 C3 -1.9310 4.3630 -0.0650 C.3 1 UNK 0.0185 5 N 0.0720 3.0340 0.3740 N.3 1 UNK -0.2469 6 H 0.7380 2.2290 0.0290 H 1 UNK 0.1413 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 @MOLECULE FDBF01891_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0410 2.4640 -0.3070 N.3 1 UNK -0.2469 2 C 1.4000 2.8620 -0.0060 C.3 1 UNK 0.0685 3 C1 1.8790 3.8200 -1.0920 C.3 1 UNK 0.0185 4 C2 2.3900 0.8670 -1.2530 C.3 1 UNK 0.0015 5 C3 2.3090 1.6280 0.0770 C.3 1 UNK 0.0171 6 H -0.5550 1.7980 0.3350 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 5 1 5 4 5 1 @MOLECULE FDBF01894_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4480 1.3590 0.4790 C.3 1 UNK -0.0250 2 C1 -1.8220 1.9520 -0.7920 C.3 1 UNK 0.0129 3 C2 2.0940 1.7400 0.9080 C.3 1 UNK 0.0203 4 C3 0.9520 1.9700 -0.0830 C.3 1 UNK 0.0887 5 C4 -1.0190 3.2480 -0.5770 C.3 1 UNK 0.0725 6 C5 -1.9310 4.3630 -0.0650 C.3 1 UNK 0.0188 7 N 0.0720 3.0340 0.3740 N.3 1 UNK -0.2195 8 H -2.9770 0.4080 0.3130 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 8 1 3 2 5 1 4 3 4 1 5 4 7 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF01894_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4480 1.3590 0.4790 C.3 1 UNK 0.0015 2 C1 -1.8220 1.9520 -0.7920 C.3 1 UNK 0.0174 3 C2 2.0940 1.7400 0.9080 C.3 1 UNK -0.0075 4 C3 0.9520 1.9700 -0.0830 C.3 1 UNK 0.0841 5 C4 -1.0190 3.2480 -0.5770 C.3 1 UNK 0.0728 6 C5 -1.9310 4.3630 -0.0650 C.3 1 UNK 0.0188 7 N 0.0720 3.0340 0.3740 N.3 1 UNK -0.2198 8 H 2.7740 0.9470 0.5620 H 1 UNK 0.0327 @BOND 1 1 2 1 2 2 5 1 3 3 4 1 4 3 8 1 5 4 7 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF01895_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3450 1.8190 -1.0690 O.3 1 UNK -0.4720 2 C 6.6830 3.0370 -0.4100 C.3 1 UNK 0.2524 3 O1 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2866 4 C1 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1956 5 C2 1.0450 -0.5700 0.5270 C.2 1 UNK 0.0420 6 C3 1.6070 0.4740 -0.4650 C.2 1 UNK 0.0035 7 C4 3.0840 0.4440 -0.2290 C.ar 1 UNK 0.0062 8 C5 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0385 9 C6 4.7820 -0.7390 1.0560 C.ar 1 UNK -0.0022 10 C7 5.7530 0.0610 0.4530 C.ar 1 UNK -0.0108 11 C8 5.3880 1.0430 -0.4830 C.ar 1 UNK 0.1309 12 C9 4.0480 1.2380 -0.8310 C.ar 1 UNK 0.0364 13 H 6.8100 -0.0860 0.7180 H 1 UNK 0.0661 @BOND 1 1 11 1 2 1 2 1 3 3 4 2 4 4 5 1 5 4 8 1 6 5 6 2 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 13 1 14 11 12 ar @MOLECULE FDBF01896_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.0640 -0.1210 0.7810 O.3 1 UNK -0.4720 2 C 7.8020 -1.0580 0.0000 C.3 1 UNK 0.2524 3 O1 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2866 4 C1 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1957 5 C2 1.0450 -0.5700 0.5270 C.2 1 UNK 0.0420 6 C3 1.6070 0.4740 -0.4650 C.2 1 UNK 0.0034 7 C4 3.0840 0.4440 -0.2290 C.ar 1 UNK 0.0028 8 C5 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0419 9 C6 4.7820 -0.7390 1.0560 C.ar 1 UNK 0.0394 10 C7 5.7530 0.0610 0.4530 C.ar 1 UNK 0.1310 11 C8 5.3880 1.0430 -0.4830 C.ar 1 UNK -0.0109 12 C9 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0053 13 H 6.1600 1.6690 -0.9560 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 10 1 3 3 4 2 4 4 5 1 5 4 8 1 6 5 6 2 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 13 1 14 11 12 ar @MOLECULE FDBF01897_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1790 -1.6130 -0.1530 C.3 1 UNK -0.0183 2 O 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2914 3 C1 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1723 4 C2 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0621 5 C3 1.6070 0.4740 -0.4650 C.3 1 UNK 0.0338 6 C4 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0190 7 C5 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0307 8 C6 4.7820 -0.7390 1.0560 C.ar 1 UNK 0.0025 9 C7 5.7530 0.0610 0.4530 C.ar 1 UNK 0.0001 10 C8 5.3880 1.0430 -0.4830 C.ar 1 UNK -0.0003 11 C9 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0042 12 H -0.7180 -1.1610 -0.6000 H 1 UNK 0.0317 @BOND 1 1 12 1 2 1 4 1 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF01897_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1790 -1.6130 -0.1530 C.3 1 UNK 0.0085 2 O 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2914 3 C1 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1726 4 C2 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0663 5 C3 1.6070 0.4740 -0.4650 C.3 1 UNK 0.0341 6 C4 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0196 7 C5 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0307 8 C6 4.7820 -0.7390 1.0560 C.ar 1 UNK 0.0019 9 C7 5.7530 0.0610 0.4530 C.ar 1 UNK -0.0083 10 C8 5.3880 1.0430 -0.4830 C.ar 1 UNK -0.0454 11 C9 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0125 12 H 6.1600 1.6690 -0.9560 H 1 UNK 0.0630 @BOND 1 1 4 1 2 2 3 2 3 3 4 1 4 3 7 1 5 4 5 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 12 1 13 10 11 ar @MOLECULE FDBF01897_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1790 -1.6130 -0.1530 C.3 1 UNK 0.0085 2 O 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2914 3 C1 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1726 4 C2 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0663 5 C3 1.6070 0.4740 -0.4650 C.3 1 UNK 0.0341 6 C4 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0190 7 C5 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0302 8 C6 4.7820 -0.7390 1.0560 C.ar 1 UNK -0.0058 9 C7 5.7530 0.0610 0.4530 C.ar 1 UNK -0.0450 10 C8 5.3880 1.0430 -0.4830 C.ar 1 UNK -0.0087 11 C9 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0048 12 H 6.8100 -0.0860 0.7180 H 1 UNK 0.0630 @BOND 1 1 4 1 2 2 3 2 3 3 4 1 4 3 7 1 5 4 5 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar @MOLECULE FDBF01897_H_4 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2917 2 C 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1687 3 C1 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0442 4 C2 1.6070 0.4740 -0.4650 C.3 1 UNK 0.0299 5 C3 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0193 6 C4 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0304 7 C5 4.7820 -0.7390 1.0560 C.ar 1 UNK 0.0025 8 C6 5.7530 0.0610 0.4530 C.ar 1 UNK 0.0001 9 C7 5.3880 1.0430 -0.4830 C.ar 1 UNK -0.0003 10 C8 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0042 11 H 0.4170 -1.3270 0.0340 H 1 UNK 0.0397 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 1 5 3 11 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF01900_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3450 1.8190 -1.0690 O.3 1 UNK -0.4714 2 C 6.6830 3.0370 -0.4100 C.3 1 UNK 0.2525 3 O1 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2917 4 C1 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1687 5 C2 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0442 6 C3 1.6070 0.4740 -0.4650 C.3 1 UNK 0.0300 7 C4 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0163 8 C5 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0306 9 C6 4.7820 -0.7390 1.0560 C.ar 1 UNK 0.0056 10 C7 5.7530 0.0610 0.4530 C.ar 1 UNK 0.0370 11 C8 5.3880 1.0430 -0.4830 C.ar 1 UNK 0.1384 12 C9 4.0480 1.2380 -0.8310 C.ar 1 UNK 0.0327 13 H 0.4170 -1.3270 0.0340 H 1 UNK 0.0397 @BOND 1 1 11 1 2 1 2 1 3 3 4 2 4 4 5 1 5 4 8 1 6 5 6 1 7 5 13 1 8 6 7 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01900_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1790 -1.6130 -0.1530 C.3 1 UNK -0.0183 2 O 6.3450 1.8190 -1.0690 O.3 1 UNK -0.4714 3 C1 6.6830 3.0370 -0.4100 C.3 1 UNK 0.2525 4 O1 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2914 5 C2 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1723 6 C3 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0621 7 C4 1.6070 0.4740 -0.4650 C.3 1 UNK 0.0339 8 C5 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0160 9 C6 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0309 10 C7 4.7820 -0.7390 1.0560 C.ar 1 UNK 0.0056 11 C8 5.7530 0.0610 0.4530 C.ar 1 UNK 0.0370 12 C9 5.3880 1.0430 -0.4830 C.ar 1 UNK 0.1384 13 C10 4.0480 1.2380 -0.8310 C.ar 1 UNK 0.0327 14 H -0.7180 -1.1610 -0.6000 H 1 UNK 0.0317 @BOND 1 1 14 1 2 1 6 1 3 2 12 1 4 2 3 1 5 4 5 2 6 5 6 1 7 5 9 1 8 6 7 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01900_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1790 -1.6130 -0.1530 C.3 1 UNK 0.0085 2 O 6.3450 1.8190 -1.0690 O.3 1 UNK -0.4720 3 C1 6.6830 3.0370 -0.4100 C.3 1 UNK 0.2524 4 O1 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2914 5 C2 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1726 6 C3 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0663 7 C4 1.6070 0.4740 -0.4650 C.3 1 UNK 0.0342 8 C5 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0160 9 C6 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0303 10 C7 4.7820 -0.7390 1.0560 C.ar 1 UNK -0.0028 11 C8 5.7530 0.0610 0.4530 C.ar 1 UNK -0.0109 12 C9 5.3880 1.0430 -0.4830 C.ar 1 UNK 0.1306 13 C10 4.0480 1.2380 -0.8310 C.ar 1 UNK 0.0321 14 H 6.8100 -0.0860 0.7180 H 1 UNK 0.0661 @BOND 1 1 6 1 2 2 12 1 3 2 3 1 4 4 5 2 5 5 6 1 6 5 9 1 7 6 7 1 8 7 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 11 14 1 15 12 13 ar @MOLECULE FDBF01901_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.0640 -0.1210 0.7810 O.3 1 UNK -0.4714 2 C 7.8020 -1.0580 0.0000 C.3 1 UNK 0.2525 3 O1 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2917 4 C1 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1688 5 C2 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0442 6 C3 1.6070 0.4740 -0.4650 C.3 1 UNK 0.0299 7 C4 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0191 8 C5 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0334 9 C6 4.7820 -0.7390 1.0560 C.ar 1 UNK 0.0394 10 C7 5.7530 0.0610 0.4530 C.ar 1 UNK 0.1388 11 C8 5.3880 1.0430 -0.4830 C.ar 1 UNK 0.0366 12 C9 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0011 13 H 0.4170 -1.3270 0.0340 H 1 UNK 0.0397 @BOND 1 1 2 1 2 1 10 1 3 3 4 2 4 4 5 1 5 4 8 1 6 5 6 1 7 5 13 1 8 6 7 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF01901_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1790 -1.6130 -0.1530 C.3 1 UNK -0.0183 2 O 7.0640 -0.1210 0.7810 O.3 1 UNK -0.4714 3 C1 7.8020 -1.0580 0.0000 C.3 1 UNK 0.2525 4 O1 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2914 5 C2 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1724 6 C3 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0621 7 C4 1.6070 0.4740 -0.4650 C.3 1 UNK 0.0338 8 C5 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0188 9 C6 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0338 10 C7 4.7820 -0.7390 1.0560 C.ar 1 UNK 0.0394 11 C8 5.7530 0.0610 0.4530 C.ar 1 UNK 0.1388 12 C9 5.3880 1.0430 -0.4830 C.ar 1 UNK 0.0366 13 C10 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0011 14 H -0.7180 -1.1610 -0.6000 H 1 UNK 0.0317 @BOND 1 1 14 1 2 1 6 1 3 2 3 1 4 2 11 1 5 4 5 2 6 5 6 1 7 5 9 1 8 6 7 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF01901_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1790 -1.6130 -0.1530 C.3 1 UNK 0.0085 2 O 7.0640 -0.1210 0.7810 O.3 1 UNK -0.4720 3 C1 7.8020 -1.0580 0.0000 C.3 1 UNK 0.2524 4 O1 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2913 5 C2 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1727 6 C3 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0663 7 C4 1.6070 0.4740 -0.4650 C.3 1 UNK 0.0341 8 C5 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0194 9 C6 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0337 10 C7 4.7820 -0.7390 1.0560 C.ar 1 UNK 0.0388 11 C8 5.7530 0.0610 0.4530 C.ar 1 UNK 0.1310 12 C9 5.3880 1.0430 -0.4830 C.ar 1 UNK -0.0113 13 C10 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0095 14 H 6.1600 1.6690 -0.9560 H 1 UNK 0.0660 @BOND 1 1 6 1 2 2 3 1 3 2 11 1 4 4 5 2 5 5 6 1 6 5 9 1 7 6 7 1 8 7 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 14 1 15 12 13 ar @MOLECULE FDBF01903_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.0640 -0.1210 0.7810 O.3 1 UNK -0.4684 2 C 7.8020 -1.0580 0.0000 C.3 1 UNK 0.2526 3 O1 6.3450 1.8190 -1.0690 O.3 1 UNK -0.4684 4 C1 6.6830 3.0370 -0.4100 C.3 1 UNK 0.2526 5 O2 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2917 6 C2 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1688 7 C3 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0442 8 C4 1.6070 0.4740 -0.4650 C.3 1 UNK 0.0300 9 C5 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0161 10 C6 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0336 11 C7 4.7820 -0.7390 1.0560 C.ar 1 UNK 0.0426 12 C8 5.7530 0.0610 0.4530 C.ar 1 UNK 0.1725 13 C9 5.3880 1.0430 -0.4830 C.ar 1 UNK 0.1721 14 C10 4.0480 1.2380 -0.8310 C.ar 1 UNK 0.0359 15 H 0.4170 -1.3270 0.0340 H 1 UNK 0.0397 @BOND 1 1 2 1 2 1 12 1 3 3 13 1 4 3 4 1 5 5 6 2 6 6 7 1 7 6 10 1 8 7 8 1 9 7 15 1 10 8 9 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF01903_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1790 -1.6130 -0.1530 C.3 1 UNK -0.0183 2 O 7.0640 -0.1210 0.7810 O.3 1 UNK -0.4684 3 C1 7.8020 -1.0580 0.0000 C.3 1 UNK 0.2526 4 O1 6.3450 1.8190 -1.0690 O.3 1 UNK -0.4684 5 C2 6.6830 3.0370 -0.4100 C.3 1 UNK 0.2526 6 O2 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2914 7 C3 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1724 8 C4 1.0450 -0.5700 0.5270 C.3 1 UNK 0.0621 9 C5 1.6070 0.4740 -0.4650 C.3 1 UNK 0.0339 10 C6 3.0840 0.4440 -0.2290 C.ar 1 UNK -0.0158 11 C7 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0340 12 C8 4.7820 -0.7390 1.0560 C.ar 1 UNK 0.0426 13 C9 5.7530 0.0610 0.4530 C.ar 1 UNK 0.1725 14 C10 5.3880 1.0430 -0.4830 C.ar 1 UNK 0.1721 15 C11 4.0480 1.2380 -0.8310 C.ar 1 UNK 0.0359 16 H -0.7180 -1.1610 -0.6000 H 1 UNK 0.0317 @BOND 1 1 16 1 2 1 8 1 3 2 3 1 4 2 13 1 5 4 14 1 6 4 5 1 7 6 7 2 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01904_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2866 2 C 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1956 3 C1 1.0450 -0.5700 0.5270 C.2 1 UNK 0.0420 4 C2 1.6070 0.4740 -0.4650 C.2 1 UNK 0.0034 5 C3 3.0840 0.4440 -0.2290 C.ar 1 UNK 0.0026 6 C4 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0389 7 C5 4.7820 -0.7390 1.0560 C.ar 1 UNK 0.0026 8 C6 5.7530 0.0610 0.4530 C.ar 1 UNK -0.0082 9 C7 5.3880 1.0430 -0.4830 C.ar 1 UNK -0.0451 10 C8 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0082 11 H 6.1600 1.6690 -0.9560 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 11 1 12 9 10 ar @MOLECULE FDBF01904_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2810 -2.1290 1.9540 O.2 1 UNK -0.2866 2 C 2.2700 -1.2020 1.1640 C.2 1 UNK 0.1956 3 C1 1.0450 -0.5700 0.5270 C.2 1 UNK 0.0420 4 C2 1.6070 0.4740 -0.4650 C.2 1 UNK 0.0034 5 C3 3.0840 0.4440 -0.2290 C.ar 1 UNK 0.0031 6 C4 3.4660 -0.5210 0.6940 C.ar 1 UNK 0.0384 7 C5 4.7820 -0.7390 1.0560 C.ar 1 UNK -0.0052 8 C6 5.7530 0.0610 0.4530 C.ar 1 UNK -0.0450 9 C7 5.3880 1.0430 -0.4830 C.ar 1 UNK -0.0083 10 C8 4.0480 1.2380 -0.8310 C.ar 1 UNK -0.0005 11 H 6.8100 -0.0860 0.7180 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar @MOLECULE FDBF01905_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 8.3270 -1.3450 -1.0580 Cl 1 UNK -0.0822 2 C 6.8420 -0.6290 -0.5660 C.ar 1 UNK 0.0578 3 C1 6.8100 0.2210 0.5400 C.ar 1 UNK 0.0127 4 C2 5.6060 0.8000 0.9400 C.ar 1 UNK 0.0167 5 C3 4.4240 0.5340 0.2370 C.ar 1 UNK 0.0611 6 C4 4.4650 -0.3210 -0.8720 C.ar 1 UNK 0.0167 7 C5 5.6700 -0.9000 -1.2720 C.ar 1 UNK 0.0127 8 N 3.2160 1.1160 0.6380 N.pl3 1 UNK -0.2653 9 H 2.1970 0.7160 0.5300 H 1 UNK 0.1700 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar 9 8 9 1 @MOLECULE FDBF01906_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.1420 -0.7640 0.0650 N.ar 1 UNK -0.3507 2 C -0.8510 -0.2180 0.2000 C.ar 1 UNK 0.0761 3 C1 0.2660 -1.2040 0.3550 C.ar 1 UNK 0.0969 4 N1 0.1120 -2.4930 0.3730 N.ar 1 UNK -0.2425 5 C2 -1.1810 -3.0180 0.2380 C.ar 1 UNK 0.0968 6 C3 -2.3100 -2.1900 0.0840 C.ar 1 UNK 0.0745 7 C4 -3.5720 -2.8030 -0.0500 C.ar 1 UNK 0.0185 8 C5 -3.7060 -4.1930 -0.0270 C.ar 1 UNK 0.0016 9 C6 -2.5850 -4.9980 0.1290 C.ar 1 UNK 0.0016 10 C7 -1.3290 -4.4120 0.2600 C.ar 1 UNK 0.0206 11 C8 1.6460 -0.6810 0.5000 C.ar 1 UNK 0.0222 12 C9 1.9510 0.6200 0.5040 C.ar 1 UNK 0.0226 13 C10 0.8550 1.6110 0.3560 C.ar 1 UNK 0.1044 14 N2 1.0970 2.8860 0.3550 N.2 1 UNK -0.1479 15 C11 -0.5250 1.0870 0.2080 C.ar 1 UNK 0.0394 16 H -3.0020 -0.0890 -0.0530 H 1 UNK 0.1660 @BOND 1 1 16 1 2 1 6 ar 3 1 2 ar 4 2 15 ar 5 2 3 ar 6 3 4 ar 7 3 11 ar 8 4 5 ar 9 5 6 ar 10 5 10 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 ar 16 12 13 ar 17 13 15 ar 18 13 14 2 @MOLECULE FDBF01906_H_2 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.1420 -0.7640 0.0650 N.ar 1 UNK -0.2423 2 C -0.8510 -0.2180 0.2000 C.ar 1 UNK 0.1002 3 C1 0.2660 -1.2040 0.3550 C.ar 1 UNK 0.0984 4 N1 0.1120 -2.4930 0.3730 N.ar 1 UNK -0.2423 5 C2 -1.1810 -3.0180 0.2380 C.ar 1 UNK 0.0989 6 C3 -2.3100 -2.1900 0.0840 C.ar 1 UNK 0.0989 7 C4 -3.5720 -2.8030 -0.0500 C.ar 1 UNK 0.0206 8 C5 -3.7060 -4.1930 -0.0270 C.ar 1 UNK 0.0016 9 C6 -2.5850 -4.9980 0.1290 C.ar 1 UNK 0.0016 10 C7 -1.3290 -4.4120 0.2600 C.ar 1 UNK 0.0206 11 C8 1.6460 -0.6810 0.5000 C.ar 1 UNK 0.0136 12 C9 1.9510 0.6200 0.5040 C.ar 1 UNK -0.0266 13 C10 0.8550 1.6110 0.3560 C.ar 1 UNK 0.0829 14 N2 1.0970 2.8860 0.3550 N.pl3 1 UNK -0.1286 15 C11 -0.5250 1.0870 0.2080 C.ar 1 UNK 0.0381 16 H 2.9700 1.0200 0.6120 H 1 UNK 0.0644 @BOND 1 1 6 ar 2 1 2 ar 3 2 15 ar 4 2 3 ar 5 3 4 ar 6 3 11 ar 7 4 5 ar 8 5 6 ar 9 5 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 ar 15 12 13 ar 16 12 16 1 17 13 15 ar 18 13 14 1 @MOLECULE FDBF01906_H_3 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.1420 -0.7640 0.0650 N.ar 1 UNK -0.2423 2 C -0.8510 -0.2180 0.2000 C.ar 1 UNK 0.1002 3 C1 0.2660 -1.2040 0.3550 C.ar 1 UNK 0.0990 4 N1 0.1120 -2.4930 0.3730 N.ar 1 UNK -0.2423 5 C2 -1.1810 -3.0180 0.2380 C.ar 1 UNK 0.0989 6 C3 -2.3100 -2.1900 0.0840 C.ar 1 UNK 0.0989 7 C4 -3.5720 -2.8030 -0.0500 C.ar 1 UNK 0.0206 8 C5 -3.7060 -4.1930 -0.0270 C.ar 1 UNK 0.0016 9 C6 -2.5850 -4.9980 0.1290 C.ar 1 UNK 0.0016 10 C7 -1.3290 -4.4120 0.2600 C.ar 1 UNK 0.0206 11 C8 1.6460 -0.6810 0.5000 C.ar 1 UNK 0.0219 12 C9 1.9510 0.6200 0.5040 C.ar 1 UNK 0.0174 13 C10 0.8550 1.6110 0.3560 C.ar 1 UNK 0.0627 14 N2 1.0970 2.8860 0.3550 N.pl3 1 UNK -0.2653 15 C11 -0.5250 1.0870 0.2080 C.ar 1 UNK 0.0364 16 H 0.2020 3.5140 0.2370 H 1 UNK 0.1700 @BOND 1 1 6 ar 2 1 2 ar 3 2 15 ar 4 2 3 ar 5 3 4 ar 6 3 11 ar 7 4 5 ar 8 5 6 ar 9 5 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 ar 15 12 13 ar 16 13 15 ar 17 13 14 1 18 14 16 1 @MOLECULE FDBF01907_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2890 0.6920 0.2750 N.2 1 UNK -0.1874 2 N1 1.3320 -0.5230 -0.3030 N.2 1 UNK -0.0855 3 C 3.4890 -0.9450 0.7430 C.3 1 UNK 0.1358 4 N2 2.3800 -1.3510 -0.1000 N.pl3 1 UNK -0.2120 5 C1 2.3940 -2.6580 -0.7280 C.3 1 UNK 0.1358 6 H 0.3940 1.3190 0.1460 H 1 UNK 0.2134 @BOND 1 1 2 2 2 1 6 1 3 2 4 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF01910_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6170 1.3590 -0.0080 O.2 1 UNK -0.2988 2 C -1.4490 0.1410 -0.0070 C.2 1 UNK 0.1482 3 H -0.4470 -0.3130 -0.0190 H 1 UNK 0.1049 4 N -3.8690 -0.1250 0.0260 N.3 1 UNK -0.1233 5 C1 -2.6040 -0.8450 0.0020 C.3 1 UNK 0.1691 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 4 5 1 @MOLECULE FDBF01911_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7270 0.2850 -0.0130 C.3 1 UNK 0.1215 2 O 6.9720 -0.5120 0.0150 O.co2 1 UNK -0.2456 3 C1 5.6700 -0.8900 -0.0060 C.2 1 UNK 0.3653 4 O1 5.3070 -2.0590 -0.0080 O.co2 1 UNK -0.2456 5 C2 3.2750 -0.1800 0.0130 C.3 1 UNK 0.0721 6 O2 2.6780 2.1540 -0.0070 O.2 1 UNK -0.3003 7 C3 2.2990 0.9850 0.0010 C.2 1 UNK 0.1295 8 H 1.2200 0.7710 0.0010 H 1 UNK 0.1033 @BOND 1 1 3 1 2 1 5 1 3 2 3 ar 4 3 4 ar 5 5 7 1 6 6 7 2 7 7 8 1 @MOLECULE FDBF01912_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6170 1.3590 -0.0080 O.2 1 UNK -0.2948 2 C -1.4490 0.1410 -0.0070 C.2 1 UNK 0.1656 3 N -3.8690 -0.1250 0.0260 N.3 1 UNK -0.1230 4 C1 -2.6040 -0.8450 0.0020 C.3 1 UNK 0.1730 5 C2 -0.0610 -0.4870 -0.0240 C.3 1 UNK 0.0401 6 H 0.7540 0.2510 -0.0210 H 1 UNK 0.0392 @BOND 1 1 2 2 2 2 5 1 3 2 4 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF01913_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5290 0.3810 0.2800 C.3 1 UNK 0.1805 2 O 0.6070 -0.7000 0.3760 O.3 1 UNK -0.4799 3 Cl -5.0720 0.6030 -0.3520 Cl 1 UNK -0.0822 4 C1 -3.4080 0.2210 -0.1390 C.ar 1 UNK 0.0579 5 C2 -2.5380 1.1710 0.3970 C.ar 1 UNK 0.0145 6 C3 -1.1890 0.8610 0.5700 C.ar 1 UNK 0.0377 7 C4 -0.7180 -0.3960 0.2060 C.ar 1 UNK 0.1381 8 C5 -1.5800 -1.3470 -0.3300 C.ar 1 UNK 0.0377 9 C6 -2.9290 -1.0370 -0.5030 C.ar 1 UNK 0.0145 10 H 2.5050 0.0100 -0.0650 H 1 UNK 0.0811 @BOND 1 1 10 1 2 1 2 1 3 2 7 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01913_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0823 2 C 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0573 3 C1 2.7960 0.5870 -1.4560 C.ar 1 UNK 0.0060 4 C2 2.8960 0.2600 -0.1180 C.ar 1 UNK -0.0101 5 C3 3.4370 -0.9360 0.3070 C.ar 1 UNK 0.1310 6 C4 3.8980 -1.8450 -0.6450 C.ar 1 UNK 0.0371 7 C5 3.8080 -1.5380 -2.0030 C.ar 1 UNK 0.0145 8 O 3.5340 -1.2550 1.6290 O.3 1 UNK -0.4720 9 C6 4.7310 -0.8700 2.3010 C.3 1 UNK 0.2524 10 H 2.5280 0.9870 0.6210 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 5 8 1 9 6 7 ar 10 8 9 1 @MOLECULE FDBF01914_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5290 0.3810 0.2800 C.3 1 UNK 0.2337 2 O 0.6070 -0.7000 0.3760 O.3 1 UNK -0.4731 3 Cl -5.0720 0.6030 -0.3520 Cl 1 UNK -0.0822 4 C1 -3.4080 0.2210 -0.1390 C.ar 1 UNK 0.0579 5 C2 -2.5380 1.1710 0.3970 C.ar 1 UNK 0.0145 6 C3 -1.1890 0.8610 0.5700 C.ar 1 UNK 0.0378 7 C4 -0.7180 -0.3960 0.2060 C.ar 1 UNK 0.1387 8 C5 -1.5800 -1.3470 -0.3300 C.ar 1 UNK 0.0378 9 C6 -2.9290 -1.0370 -0.5030 C.ar 1 UNK 0.0145 10 O1 3.3790 -1.0740 0.7560 O.3 1 UNK -0.2237 11 C7 2.8810 -0.1340 -0.1990 C.3 1 UNK 0.1742 12 H 3.6140 0.6820 -0.2860 H 1 UNK 0.0700 @BOND 1 1 11 1 2 1 2 1 3 2 7 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 11 12 1 @MOLECULE FDBF01915_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4000 0.9510 1.0120 C.3 1 UNK 0.0431 2 C1 0.3060 0.7990 2.5250 C.3 1 UNK 0.0094 3 C2 1.7980 1.1240 0.5910 C.1 1 UNK -0.0832 4 C3 2.9400 1.2720 0.2510 C.1 1 UNK -0.0145 5 H -0.0380 0.0750 0.5120 H 1 UNK 0.0452 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 3 4 3 @MOLECULE FDBF01915_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4000 0.9510 1.0120 C.3 1 UNK 0.0758 2 C1 0.3060 0.7990 2.5250 C.3 1 UNK 0.0150 3 C2 1.7980 1.1240 0.5910 C.1 1 UNK -0.0951 4 C3 2.9400 1.2720 0.2510 C.1 1 UNK -0.1185 5 H 3.9860 1.4060 -0.0620 H 1 UNK 0.1228 @BOND 1 1 3 1 2 1 2 1 3 3 4 3 4 4 5 1 @MOLECULE FDBF01915_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4590 -0.9520 0.2910 C.3 1 UNK 0.0538 2 C1 6.7940 -0.2850 -0.0690 C.3 1 UNK 0.0130 3 C2 5.1600 -2.0760 -0.7100 C.3 1 UNK 0.0130 4 C3 5.5410 -1.5340 1.7090 C.3 1 UNK 0.0130 5 C4 4.3760 0.0550 0.2360 C.1 1 UNK -0.0970 6 C5 3.4950 0.8710 0.1900 C.1 1 UNK -0.1186 7 H 2.6900 1.6190 0.1500 H 1 UNK 0.1228 @BOND 1 1 3 1 2 1 2 1 3 1 5 1 4 1 4 1 5 5 6 3 6 6 7 1 @MOLECULE FDBF01915_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0480 -4.3900 -0.2690 C.1 1 UNK -0.0783 2 C1 3.7090 -5.3770 -0.8630 C.1 1 UNK -0.0142 3 C2 3.6920 -1.9190 -0.0290 C.3 1 UNK -0.0124 4 C3 4.4670 -3.1800 0.4590 C.3 1 UNK 0.0725 5 H 4.1320 -1.0430 0.4700 H 1 UNK 0.0323 @BOND 1 1 2 3 2 1 4 1 3 3 4 1 4 3 5 1 @MOLECULE FDBF01916_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5120 1.8050 -0.8140 C.2 1 UNK -0.0439 2 C1 2.4550 1.8370 0.1380 C.2 1 UNK 0.0413 3 C2 4.3760 0.0550 0.2360 C.1 1 UNK -0.0092 4 C3 3.4950 0.8710 0.1900 C.1 1 UNK -0.0512 5 H 0.6980 2.5400 -0.8870 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 2 2 3 2 4 1 4 3 4 3 @MOLECULE FDBF01916_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5120 1.8050 -0.8140 C.2 1 UNK 0.0095 2 C1 2.4550 1.8370 0.1380 C.2 1 UNK 0.0490 3 C2 4.3760 0.0550 0.2360 C.1 1 UNK -0.1139 4 C3 3.4950 0.8710 0.1900 C.1 1 UNK -0.0678 5 H 5.1810 -0.6930 0.2770 H 1 UNK 0.1232 @BOND 1 1 2 2 2 2 4 1 3 3 4 3 4 3 5 1 @MOLECULE FDBF01917_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4590 -0.9520 0.2910 C.3 1 UNK 0.0544 2 C1 6.7940 -0.2850 -0.0690 C.3 1 UNK 0.0130 3 C2 5.1600 -2.0760 -0.7100 C.3 1 UNK 0.0130 4 C3 5.5410 -1.5340 1.7090 C.3 1 UNK 0.0130 5 C4 1.5120 1.8050 -0.8140 C.2 1 UNK -0.0440 6 C5 2.4550 1.8370 0.1380 C.2 1 UNK 0.0403 7 C6 4.3760 0.0550 0.2360 C.1 1 UNK -0.0884 8 C7 3.4950 0.8710 0.1900 C.1 1 UNK -0.0645 9 H 0.6980 2.5400 -0.8870 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 2 1 3 1 7 1 4 1 4 1 5 5 9 1 6 5 6 2 7 6 8 1 8 7 8 3 @MOLECULE FDBF01918_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4020 2.8070 -0.9130 C.3 1 UNK 0.0005 2 C1 1.5120 1.8050 -0.8140 C.2 1 UNK -0.0218 3 C2 2.4550 1.8370 0.1380 C.2 1 UNK 0.0453 4 C3 4.3760 0.0550 0.2360 C.1 1 UNK -0.0092 5 C4 3.4950 0.8710 0.1900 C.1 1 UNK -0.0509 6 H -0.5840 2.3250 -0.8420 H 1 UNK 0.0361 @BOND 1 1 6 1 2 1 2 1 3 2 3 2 4 3 5 1 5 4 5 3 @MOLECULE FDBF01918_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4020 2.8070 -0.9130 C.3 1 UNK 0.0314 2 C1 1.5120 1.8050 -0.8140 C.2 1 UNK -0.0170 3 C2 2.4550 1.8370 0.1380 C.2 1 UNK 0.0444 4 C3 4.3760 0.0550 0.2360 C.1 1 UNK -0.1139 5 C4 3.4950 0.8710 0.1900 C.1 1 UNK -0.0681 6 H 5.1810 -0.6930 0.2770 H 1 UNK 0.1232 @BOND 1 1 2 1 2 2 3 2 3 3 5 1 4 4 5 3 5 4 6 1 @MOLECULE FDBF01920_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4590 -0.9520 0.2910 C.3 1 UNK 0.0544 2 C1 6.7940 -0.2850 -0.0690 C.3 1 UNK 0.0130 3 C2 5.1600 -2.0760 -0.7100 C.3 1 UNK 0.0130 4 C3 5.5410 -1.5340 1.7090 C.3 1 UNK 0.0130 5 C4 0.4020 2.8070 -0.9130 C.3 1 UNK 0.0005 6 C5 1.5120 1.8050 -0.8140 C.2 1 UNK -0.0219 7 C6 2.4550 1.8370 0.1380 C.2 1 UNK 0.0444 8 C7 4.3760 0.0550 0.2360 C.1 1 UNK -0.0884 9 C8 3.4950 0.8710 0.1900 C.1 1 UNK -0.0642 10 H -0.5840 2.3250 -0.8420 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 2 1 3 1 8 1 4 1 4 1 5 5 10 1 6 5 6 1 7 6 7 2 8 7 9 1 9 8 9 3 @MOLECULE FDBF01921_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4020 2.8070 -0.9130 C.3 1 UNK 0.0993 2 N -0.9060 2.1680 -0.8190 N.3 1 UNK -0.2718 3 C1 -1.9740 3.1640 -0.9180 C.3 1 UNK 0.0896 4 C2 -1.0240 1.4190 0.4340 C.3 1 UNK 0.0463 5 C3 1.5120 1.8050 -0.8140 C.2 1 UNK 0.0001 6 C4 2.4550 1.8370 0.1380 C.2 1 UNK 0.0470 7 C5 4.3760 0.0550 0.2360 C.1 1 UNK -0.0092 8 C6 3.4950 0.8710 0.1900 C.1 1 UNK -0.0509 9 H -1.9850 0.8890 0.5080 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 1 5 4 9 1 6 5 6 2 7 6 8 1 8 7 8 3 @MOLECULE FDBF01921_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4020 2.8070 -0.9130 C.3 1 UNK 0.0996 2 N -0.9060 2.1680 -0.8190 N.3 1 UNK -0.2665 3 C1 -1.9740 3.1640 -0.9180 C.3 1 UNK 0.0899 4 C2 -1.0240 1.4190 0.4340 C.3 1 UNK 0.0899 5 C3 1.5120 1.8050 -0.8140 C.2 1 UNK 0.0001 6 C4 2.4550 1.8370 0.1380 C.2 1 UNK 0.0458 7 C5 4.3760 0.0550 0.2360 C.1 1 UNK -0.1139 8 C6 3.4950 0.8710 0.1900 C.1 1 UNK -0.0681 9 H 5.1810 -0.6930 0.2770 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 1 5 5 6 2 6 6 8 1 7 7 8 3 8 7 9 1 @MOLECULE FDBF01923_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0110 -1.4920 1.0430 C.ar 1 UNK 0.1222 2 C1 0.9520 -0.5990 1.0630 C.ar 1 UNK 0.0193 3 C2 -0.1440 -0.8210 0.2300 C.ar 1 UNK -0.0070 4 C3 -0.1670 -1.9340 -0.6120 C.ar 1 UNK -0.0450 5 C4 0.9080 -2.8230 -0.6210 C.ar 1 UNK -0.0070 6 C5 2.0050 -2.6000 0.2130 C.ar 1 UNK 0.0193 7 N 4.3740 -0.2570 1.0610 N.3 1 UNK -0.1526 8 C6 5.0150 -0.9890 -0.0680 C.3 1 UNK 0.1146 9 C7 6.0560 -0.0890 -0.7330 C.3 1 UNK 0.1079 10 N1 5.4450 1.1640 -1.1970 N.3 1 UNK -0.2150 11 C8 4.8280 1.8830 -0.0740 C.3 1 UNK 0.1079 12 C9 3.7620 1.0220 0.6030 C.3 1 UNK 0.1146 13 S 3.3990 -1.2100 2.0980 S.O2 1 UNK 0.0634 14 O 2.9530 -0.3960 3.2080 O.2 1 UNK -0.1528 15 O1 4.0540 -2.4820 2.3210 O.2 1 UNK -0.1528 16 H -1.0240 -2.1230 -1.2750 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 3 4 ar 6 4 16 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 12 1 11 7 13 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 1 16 13 15 2 17 13 14 2 @MOLECULE FDBF01923_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0110 -1.4920 1.0430 C.ar 1 UNK 0.1216 2 C1 0.9520 -0.5990 1.0630 C.ar 1 UNK 0.0116 3 C2 -0.1440 -0.8210 0.2300 C.ar 1 UNK -0.0437 4 C3 -0.1670 -1.9340 -0.6120 C.ar 1 UNK -0.0083 5 C4 0.9080 -2.8230 -0.6210 C.ar 1 UNK 0.0008 6 C5 2.0050 -2.6000 0.2130 C.ar 1 UNK 0.0199 7 N 4.3740 -0.2570 1.0610 N.3 1 UNK -0.1526 8 C6 5.0150 -0.9890 -0.0680 C.3 1 UNK 0.1146 9 C7 6.0560 -0.0890 -0.7330 C.3 1 UNK 0.1079 10 N1 5.4450 1.1640 -1.1970 N.3 1 UNK -0.2150 11 C8 4.8280 1.8830 -0.0740 C.3 1 UNK 0.1079 12 C9 3.7620 1.0220 0.6030 C.3 1 UNK 0.1146 13 S 3.3990 -1.2100 2.0980 S.O2 1 UNK 0.0634 14 O 2.9530 -0.3960 3.2080 O.2 1 UNK -0.1528 15 O1 4.0540 -2.4820 2.3210 O.2 1 UNK -0.1528 16 H -0.9830 -0.1100 0.2480 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 3 4 ar 6 3 16 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 12 1 11 7 13 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 1 16 13 15 2 17 13 14 2 @MOLECULE FDBF01923_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0110 -1.4920 1.0430 C.ar 1 UNK 0.1222 2 C1 0.9520 -0.5990 1.0630 C.ar 1 UNK 0.0199 3 C2 -0.1440 -0.8210 0.2300 C.ar 1 UNK 0.0014 4 C3 -0.1670 -1.9340 -0.6120 C.ar 1 UNK 0.0001 5 C4 0.9080 -2.8230 -0.6210 C.ar 1 UNK 0.0014 6 C5 2.0050 -2.6000 0.2130 C.ar 1 UNK 0.0199 7 N 4.3740 -0.2570 1.0610 N.3 1 UNK -0.1527 8 C6 5.0150 -0.9890 -0.0680 C.3 1 UNK 0.1129 9 C7 6.0560 -0.0890 -0.7330 C.3 1 UNK 0.0880 10 N1 5.4450 1.1640 -1.1970 N.3 1 UNK -0.2950 11 C8 4.8280 1.8830 -0.0740 C.3 1 UNK 0.0880 12 C9 3.7620 1.0220 0.6030 C.3 1 UNK 0.1129 13 S 3.3990 -1.2100 2.0980 S.O2 1 UNK 0.0634 14 O 2.9530 -0.3960 3.2080 O.2 1 UNK -0.1528 15 O1 4.0540 -2.4820 2.3210 O.2 1 UNK -0.1528 16 H 6.1930 1.7960 -1.6980 H 1 UNK 0.1233 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 12 1 10 7 13 1 11 8 9 1 12 9 10 1 13 10 16 1 14 10 11 1 15 11 12 1 16 13 15 2 17 13 14 2 @MOLECULE FDBF01924_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0070 -1.0820 1.3270 S.O2 1 UNK 0.0634 2 O 1.9440 -0.2150 1.7990 O.2 1 UNK -0.1528 3 O1 3.4090 -2.2200 2.1310 O.2 1 UNK -0.1528 4 N 2.6600 -1.6090 -0.1810 N.3 1 UNK -0.1527 5 C 2.4600 -0.4910 -1.1210 C.3 1 UNK 0.1131 6 C1 1.1150 0.2240 -0.8750 C.3 1 UNK 0.0915 7 N1 -0.0010 -0.7370 -0.8900 N.3 1 UNK -0.2690 8 C2 0.1950 -1.8170 0.0910 C.3 1 UNK 0.0915 9 C3 1.5280 -2.5520 -0.1630 C.3 1 UNK 0.1131 10 C4 -0.2220 -1.2760 -2.2410 C.3 1 UNK 0.0897 11 C5 4.4410 -0.0970 0.9990 C.ar 1 UNK 0.1222 12 C6 5.6810 -0.7110 0.8120 C.ar 1 UNK 0.0193 13 C7 6.8160 0.0500 0.5190 C.ar 1 UNK -0.0070 14 C8 6.7090 1.4420 0.4110 C.ar 1 UNK -0.0450 15 C9 5.4640 2.0530 0.5980 C.ar 1 UNK -0.0070 16 C10 4.3300 1.2910 0.8860 C.ar 1 UNK 0.0193 17 H 7.5980 2.0470 0.1830 H 1 UNK 0.0630 @BOND 1 1 4 1 2 1 11 1 3 1 2 2 4 1 3 2 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 10 1 10 7 8 1 11 8 9 1 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 13 14 ar 16 14 17 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01924_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0070 -1.0820 1.3270 S.O2 1 UNK 0.0634 2 O 1.9440 -0.2150 1.7990 O.2 1 UNK -0.1528 3 O1 3.4090 -2.2200 2.1310 O.2 1 UNK -0.1528 4 N 2.6600 -1.6090 -0.1810 N.3 1 UNK -0.1527 5 C 2.4600 -0.4910 -1.1210 C.3 1 UNK 0.1131 6 C1 1.1150 0.2240 -0.8750 C.3 1 UNK 0.0915 7 N1 -0.0010 -0.7370 -0.8900 N.3 1 UNK -0.2690 8 C2 0.1950 -1.8170 0.0910 C.3 1 UNK 0.0915 9 C3 1.5280 -2.5520 -0.1630 C.3 1 UNK 0.1131 10 C4 -0.2220 -1.2760 -2.2410 C.3 1 UNK 0.0897 11 C5 4.4410 -0.0970 0.9990 C.ar 1 UNK 0.1216 12 C6 5.6810 -0.7110 0.8120 C.ar 1 UNK 0.0116 13 C7 6.8160 0.0500 0.5190 C.ar 1 UNK -0.0437 14 C8 6.7090 1.4420 0.4110 C.ar 1 UNK -0.0083 15 C9 5.4640 2.0530 0.5980 C.ar 1 UNK 0.0008 16 C10 4.3300 1.2910 0.8860 C.ar 1 UNK 0.0199 17 H 7.7740 -0.4730 0.3780 H 1 UNK 0.0630 @BOND 1 1 4 1 2 1 11 1 3 1 2 2 4 1 3 2 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 10 1 10 7 8 1 11 8 9 1 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 13 17 1 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01924_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4390 2.0050 -1.8630 C.3 1 UNK 0.0722 2 C1 5.8010 3.2580 -2.4380 C.3 1 UNK 0.0188 3 C2 2.0110 -1.4920 1.0430 C.ar 1 UNK 0.1222 4 C3 0.9520 -0.5990 1.0630 C.ar 1 UNK 0.0193 5 C4 -0.1440 -0.8210 0.2300 C.ar 1 UNK -0.0070 6 C5 -0.1670 -1.9340 -0.6120 C.ar 1 UNK -0.0450 7 C6 0.9080 -2.8230 -0.6210 C.ar 1 UNK -0.0070 8 C7 2.0050 -2.6000 0.2130 C.ar 1 UNK 0.0193 9 N 4.3740 -0.2570 1.0610 N.3 1 UNK -0.1527 10 C8 5.0150 -0.9890 -0.0680 C.3 1 UNK 0.1131 11 C9 6.0560 -0.0890 -0.7330 C.3 1 UNK 0.0915 12 N1 5.4450 1.1640 -1.1970 N.3 1 UNK -0.2702 13 C10 4.8280 1.8830 -0.0740 C.3 1 UNK 0.0915 14 C11 3.7620 1.0220 0.6030 C.3 1 UNK 0.1131 15 S 3.3990 -1.2100 2.0980 S.O2 1 UNK 0.0634 16 O 2.9530 -0.3960 3.2080 O.2 1 UNK -0.1528 17 O1 4.0540 -2.4820 2.3210 O.2 1 UNK -0.1528 18 H -1.0240 -2.1230 -1.2750 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 12 1 3 3 8 ar 4 3 4 ar 5 3 15 1 6 4 5 ar 7 5 6 ar 8 6 18 1 9 6 7 ar 10 7 8 ar 11 9 10 1 12 9 14 1 13 9 15 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 15 17 2 19 15 16 2 @MOLECULE FDBF01924_H_4 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4390 2.0050 -1.8630 C.3 1 UNK 0.0722 2 C1 5.8010 3.2580 -2.4380 C.3 1 UNK 0.0188 3 C2 2.0110 -1.4920 1.0430 C.ar 1 UNK 0.1216 4 C3 0.9520 -0.5990 1.0630 C.ar 1 UNK 0.0116 5 C4 -0.1440 -0.8210 0.2300 C.ar 1 UNK -0.0437 6 C5 -0.1670 -1.9340 -0.6120 C.ar 1 UNK -0.0083 7 C6 0.9080 -2.8230 -0.6210 C.ar 1 UNK 0.0008 8 C7 2.0050 -2.6000 0.2130 C.ar 1 UNK 0.0199 9 N 4.3740 -0.2570 1.0610 N.3 1 UNK -0.1527 10 C8 5.0150 -0.9890 -0.0680 C.3 1 UNK 0.1131 11 C9 6.0560 -0.0890 -0.7330 C.3 1 UNK 0.0915 12 N1 5.4450 1.1640 -1.1970 N.3 1 UNK -0.2702 13 C10 4.8280 1.8830 -0.0740 C.3 1 UNK 0.0915 14 C11 3.7620 1.0220 0.6030 C.3 1 UNK 0.1131 15 S 3.3990 -1.2100 2.0980 S.O2 1 UNK 0.0634 16 O 2.9530 -0.3960 3.2080 O.2 1 UNK -0.1528 17 O1 4.0540 -2.4820 2.3210 O.2 1 UNK -0.1528 18 H -0.9830 -0.1100 0.2480 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 12 1 3 3 8 ar 4 3 4 ar 5 3 15 1 6 4 5 ar 7 5 6 ar 8 5 18 1 9 6 7 ar 10 7 8 ar 11 9 10 1 12 9 14 1 13 9 15 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 15 17 2 19 15 16 2 @MOLECULE FDBF01926_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4623 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1181 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0354 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0357 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1228 6 C4 4.1950 -1.4420 0.8150 C.3 1 UNK 0.0385 7 C5 1.1730 2.3090 0.5230 C.3 1 UNK 0.0725 8 H 4.1580 -2.0230 -0.1180 H 1 UNK 0.0394 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar 7 5 7 1 8 6 8 1 @MOLECULE FDBF01927_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4650 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1006 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0316 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0363 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1337 6 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.0735 7 C4 1.1730 2.3090 0.5230 C.3 1 UNK 0.1328 8 H 4.1190 -1.0840 0.7610 H 1 UNK 0.1036 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 7 1 8 6 7 1 @MOLECULE FDBF01927_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4538 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1792 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0435 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0371 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1336 6 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1600 7 C4 1.1730 2.3090 0.5230 C.3 1 UNK 0.1178 8 H -0.5650 2.7850 -0.8170 H 1 UNK 0.1027 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 7 1 7 6 8 1 8 6 7 1 @MOLECULE FDBF01928_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4611 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1229 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0358 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0366 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1330 6 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1600 7 C4 4.1950 -1.4420 0.8150 C.3 1 UNK 0.0725 8 C5 1.1730 2.3090 0.5230 C.3 1 UNK 0.1178 9 H -0.5650 2.7850 -0.8170 H 1 UNK 0.1027 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 8 1 8 6 9 1 9 6 8 1 @MOLECULE FDBF01928_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4614 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1182 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0354 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0366 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1341 6 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.0735 7 C4 4.1950 -1.4420 0.8150 C.3 1 UNK 0.0385 8 C5 1.1730 2.3090 0.5230 C.3 1 UNK 0.1328 9 H 4.1580 -2.0230 -0.1180 H 1 UNK 0.0394 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 8 1 8 6 8 1 9 7 9 1 @MOLECULE FDBF01929_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4650 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1006 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0316 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0363 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1328 6 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1312 7 C4 -1.1810 3.1070 -0.6320 C.3 1 UNK 0.0696 8 C5 1.1730 2.3090 0.5230 C.3 1 UNK 0.1218 9 H 4.1190 -1.0840 0.7610 H 1 UNK 0.1036 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 5 8 1 8 6 7 1 9 6 8 1 @MOLECULE FDBF01929_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4538 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1792 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0435 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0371 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1339 6 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1368 7 C4 -1.1810 3.1070 -0.6320 C.3 1 UNK 0.0321 8 C5 1.1730 2.3090 0.5230 C.3 1 UNK 0.1215 9 H -1.8660 2.4290 -0.1020 H 1 UNK 0.0435 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 6 7 1 8 6 8 1 9 7 9 1 @MOLECULE FDBF01930_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4610 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1385 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0371 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0354 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1182 6 N 4.1450 -2.2200 -0.4350 N.3 1 UNK -0.2639 7 C4 2.7610 -2.5330 -0.7750 C.3 1 UNK 0.0900 8 C5 4.9350 -3.4390 -0.2970 C.3 1 UNK 0.0900 9 C6 4.1950 -1.4420 0.8150 C.3 1 UNK 0.1377 10 C7 1.1730 2.3090 0.5230 C.3 1 UNK 0.0385 11 H 0.6880 2.2980 -0.4640 H 1 UNK 0.0394 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 5 10 1 8 6 7 1 9 6 8 1 10 6 9 1 11 10 11 1 @MOLECULE FDBF01931_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4615 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1182 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0354 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0366 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1332 6 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1312 7 C4 4.1950 -1.4420 0.8150 C.3 1 UNK 0.0385 8 C5 -1.1810 3.1070 -0.6320 C.3 1 UNK 0.0696 9 C6 1.1730 2.3090 0.5230 C.3 1 UNK 0.1218 10 H 4.1580 -2.0230 -0.1180 H 1 UNK 0.0394 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 9 1 8 6 8 1 9 6 9 1 10 7 10 1 @MOLECULE FDBF01931_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4611 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1229 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0358 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0366 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1332 6 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1368 7 C4 4.1950 -1.4420 0.8150 C.3 1 UNK 0.0725 8 C5 -1.1810 3.1070 -0.6320 C.3 1 UNK 0.0321 9 C6 1.1730 2.3090 0.5230 C.3 1 UNK 0.1215 10 H -1.8660 2.4290 -0.1020 H 1 UNK 0.0435 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 9 1 8 6 8 1 9 6 9 1 10 8 10 1 @MOLECULE FDBF01932_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1290 2.1670 0.1030 C.3 1 UNK -0.0147 2 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4538 3 C1 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1792 4 C2 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0435 5 C3 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0371 6 C4 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1339 7 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1325 8 C5 -1.1810 3.1070 -0.6320 C.3 1 UNK 0.0535 9 C6 1.1730 2.3090 0.5230 C.3 1 UNK 0.1218 10 H -2.4180 1.3140 -0.5290 H 1 UNK 0.0321 @BOND 1 1 8 1 2 1 10 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 9 1 9 7 8 1 10 7 9 1 @MOLECULE FDBF01932_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1290 2.1670 0.1030 C.3 1 UNK 0.0126 2 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4650 3 C1 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1006 4 C2 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0316 5 C3 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0363 6 C4 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1328 7 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1321 8 C5 -1.1810 3.1070 -0.6320 C.3 1 UNK 0.0580 9 C6 1.1730 2.3090 0.5230 C.3 1 UNK 0.1218 10 H 4.1190 -1.0840 0.7610 H 1 UNK 0.1036 @BOND 1 1 8 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 6 9 1 9 7 8 1 10 7 9 1 @MOLECULE FDBF01933_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4598 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1386 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0372 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0367 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1330 6 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1600 7 N 4.1450 -2.2200 -0.4350 N.3 1 UNK -0.2639 8 C4 2.7610 -2.5330 -0.7750 C.3 1 UNK 0.0900 9 C5 4.9350 -3.4390 -0.2970 C.3 1 UNK 0.0900 10 C6 4.1950 -1.4420 0.8150 C.3 1 UNK 0.1377 11 C7 1.1730 2.3090 0.5230 C.3 1 UNK 0.1178 12 H -0.5650 2.7850 -0.8170 H 1 UNK 0.1027 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 4 5 ar 7 5 11 1 8 6 12 1 9 6 11 1 10 7 8 1 11 7 9 1 12 7 10 1 @MOLECULE FDBF01934_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1290 2.1670 0.1030 C.3 1 UNK -0.0147 2 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4611 3 C1 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1229 4 C2 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0358 5 C3 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0366 6 C4 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1332 7 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1325 8 C5 4.1950 -1.4420 0.8150 C.3 1 UNK 0.0725 9 C6 -1.1810 3.1070 -0.6320 C.3 1 UNK 0.0535 10 C7 1.1730 2.3090 0.5230 C.3 1 UNK 0.1218 11 H -2.4180 1.3140 -0.5290 H 1 UNK 0.0321 @BOND 1 1 9 1 2 1 11 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 6 10 1 10 7 9 1 11 7 10 1 @MOLECULE FDBF01934_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1290 2.1670 0.1030 C.3 1 UNK 0.0126 2 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4615 3 C1 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1182 4 C2 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0354 5 C3 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0366 6 C4 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1332 7 S 0.3770 2.2920 -1.0990 S.3 1 UNK -0.1321 8 C5 4.1950 -1.4420 0.8150 C.3 1 UNK 0.0385 9 C6 -1.1810 3.1070 -0.6320 C.3 1 UNK 0.0580 10 C7 1.1730 2.3090 0.5230 C.3 1 UNK 0.1218 11 H 4.1580 -2.0230 -0.1180 H 1 UNK 0.0394 @BOND 1 1 9 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 10 1 9 7 9 1 10 7 10 1 11 8 11 1 @MOLECULE FDBF01935_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.4130 -6.5610 -0.4950 C.2 1 UNK -0.0711 2 C1 11.4520 -5.3170 -0.0120 C.2 1 UNK -0.0390 3 C2 10.3760 -6.9970 -1.4910 C.3 1 UNK 0.0216 4 C3 10.4540 -4.2780 -0.4300 C.3 1 UNK 0.0213 5 C4 11.1120 -2.8850 -0.4170 C.3 1 UNK 0.0069 6 C5 10.0730 -1.8190 -0.8210 C.3 1 UNK 0.0332 7 C6 8.8810 -1.8510 0.1570 C.3 1 UNK 0.1520 8 C7 8.2250 -3.2470 0.1390 C.3 1 UNK 0.0332 9 C8 9.2680 -4.3060 0.5520 C.3 1 UNK 0.0069 10 O 7.9240 -0.8630 -0.2310 O.3 1 UNK -0.2231 11 H 12.1420 -7.3180 -0.1680 H 1 UNK 0.0581 @BOND 1 1 3 1 2 1 11 1 3 1 2 2 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 10 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF01935_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.4130 -6.5610 -0.4950 C.2 1 UNK -0.0304 2 C1 11.4520 -5.3170 -0.0120 C.2 1 UNK -0.0310 3 C2 10.3760 -6.9970 -1.4910 C.3 1 UNK 0.0303 4 C3 10.4540 -4.2780 -0.4300 C.3 1 UNK 0.0215 5 C4 11.1120 -2.8850 -0.4170 C.3 1 UNK 0.0069 6 C5 10.0730 -1.8190 -0.8210 C.3 1 UNK 0.0329 7 C6 8.8810 -1.8510 0.1570 C.3 1 UNK 0.1481 8 C7 8.2250 -3.2470 0.1390 C.3 1 UNK 0.0085 9 C8 9.2680 -4.3060 0.5520 C.3 1 UNK 0.0026 10 O 7.9240 -0.8630 -0.2310 O.3 1 UNK -0.2235 11 H 7.3720 -3.2590 0.8330 H 1 UNK 0.0341 @BOND 1 1 3 1 2 1 2 2 3 2 4 1 4 4 5 1 5 4 9 1 6 5 6 1 7 6 7 1 8 7 10 1 9 7 8 1 10 8 9 1 11 8 11 1 @MOLECULE FDBF01937_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.4130 -6.5610 -0.4950 C.2 1 UNK -0.0711 2 C1 11.4520 -5.3170 -0.0120 C.2 1 UNK -0.0389 3 C2 10.3760 -6.9970 -1.4910 C.3 1 UNK 0.0216 4 C3 10.4540 -4.2780 -0.4300 C.3 1 UNK 0.0237 5 C4 11.1120 -2.8850 -0.4170 C.3 1 UNK 0.0071 6 C5 10.0730 -1.8190 -0.8210 C.3 1 UNK 0.0358 7 C6 8.8810 -1.8510 0.1570 C.3 1 UNK 0.1789 8 C7 8.2250 -3.2470 0.1390 C.3 1 UNK 0.1458 9 C8 9.2680 -4.3060 0.5520 C.3 1 UNK 0.0365 10 O 7.9240 -0.8630 -0.2310 O.3 1 UNK -0.2205 11 O1 7.1140 -3.2630 1.0420 O.3 1 UNK -0.3510 12 C9 6.4120 -4.5050 0.9370 C.3 1 UNK 0.1741 13 H 12.1420 -7.3180 -0.1680 H 1 UNK 0.0581 @BOND 1 1 3 1 2 1 13 1 3 1 2 2 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 10 1 10 7 8 1 11 8 9 1 12 8 11 1 13 11 12 1 @MOLECULE FDBF01941_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3680 -2.3740 0.3790 C.2 1 UNK -0.0214 2 C1 -3.2310 -3.1140 1.0830 C.2 1 UNK -0.0046 3 C2 -1.1090 0.5290 -0.6980 C.ar 1 UNK -0.0487 4 C3 -1.7730 0.0550 0.4290 C.ar 1 UNK -0.0255 5 C4 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0045 6 C5 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0004 7 C6 -2.3310 2.6030 -0.5620 C.ar 1 UNK -0.0006 8 C7 -1.3830 1.7990 -1.1960 C.ar 1 UNK -0.0086 9 C8 -1.4880 -1.3060 0.9730 C.3 1 UNK 0.0517 10 H -0.3600 -0.0930 -1.2080 H 1 UNK 0.0627 @BOND 1 1 9 1 2 1 2 2 3 3 10 1 4 3 8 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF01942_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1760 -0.2460 -1.3330 O.3 1 UNK -0.5058 2 C -2.3680 -2.3740 0.3790 C.2 1 UNK -0.0213 3 C1 -3.2310 -3.1140 1.0830 C.2 1 UNK -0.0046 4 C2 -1.1090 0.5290 -0.6980 C.ar 1 UNK 0.1300 5 C3 -1.7730 0.0550 0.4290 C.ar 1 UNK 0.0159 6 C4 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0009 7 C5 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0001 8 C6 -2.3310 2.6030 -0.5620 C.ar 1 UNK 0.0031 9 C7 -1.3830 1.7990 -1.1960 C.ar 1 UNK 0.0363 10 C8 -1.4880 -1.3060 0.9730 C.3 1 UNK 0.0554 11 H 0.6420 0.2840 -1.8430 H 1 UNK 0.2922 @BOND 1 1 11 1 2 1 4 1 3 2 10 1 4 2 3 2 5 4 9 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF01943_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1760 -0.2460 -1.3330 O.3 1 UNK -0.4734 2 O1 1.8400 -1.6770 -2.6060 O.3 1 UNK -0.2237 3 C 2.1340 -0.4350 -1.9580 C.3 1 UNK 0.1742 4 C1 -1.1090 0.5290 -0.6980 C.ar 1 UNK 0.1346 5 C2 -1.7730 0.0550 0.4290 C.ar 1 UNK 0.0121 6 C3 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0013 7 C4 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0001 8 C5 -2.3310 2.6030 -0.5620 C.ar 1 UNK 0.0031 9 C6 -1.3830 1.7990 -1.1960 C.ar 1 UNK 0.0366 10 C7 -1.4880 -1.3060 0.9730 C.3 1 UNK 0.0342 11 C8 0.8830 0.4400 -1.9930 C.3 1 UNK 0.2337 12 H 2.4850 -0.6540 -0.9390 H 1 UNK 0.0700 @BOND 1 1 11 1 2 1 4 1 3 2 3 1 4 3 11 1 5 3 12 1 6 4 9 ar 7 4 5 ar 8 5 10 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar @MOLECULE FDBF01943_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1760 -0.2460 -1.3330 O.3 1 UNK -0.4730 2 O1 1.8400 -1.6770 -2.6060 O.3 1 UNK -0.2162 3 C 2.1340 -0.4350 -1.9580 C.3 1 UNK 0.2292 4 C1 -1.1090 0.5290 -0.6980 C.ar 1 UNK 0.1343 5 C2 -1.7730 0.0550 0.4290 C.ar 1 UNK 0.0075 6 C3 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0016 7 C4 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0001 8 C5 -2.3310 2.6030 -0.5620 C.ar 1 UNK 0.0031 9 C6 -1.3830 1.7990 -1.1960 C.ar 1 UNK 0.0366 10 C7 -1.4880 -1.3060 0.9730 C.3 1 UNK 0.0032 11 C8 0.8830 0.4400 -1.9930 C.3 1 UNK 0.2408 12 H -2.1310 -2.0860 0.5390 H 1 UNK 0.0362 @BOND 1 1 11 1 2 1 4 1 3 2 3 1 4 3 11 1 5 4 9 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 12 1 @MOLECULE FDBF01944_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3680 -2.3740 0.3790 C.2 1 UNK -0.0213 2 C1 -3.2310 -3.1140 1.0830 C.2 1 UNK -0.0046 3 O -0.1760 -0.2460 -1.3330 O.3 1 UNK -0.4802 4 C2 -1.1090 0.5290 -0.6980 C.ar 1 UNK 0.1344 5 C3 -1.7730 0.0550 0.4290 C.ar 1 UNK 0.0161 6 C4 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0009 7 C5 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0001 8 C6 -2.3310 2.6030 -0.5620 C.ar 1 UNK 0.0031 9 C7 -1.3830 1.7990 -1.1960 C.ar 1 UNK 0.0366 10 C8 -1.4880 -1.3060 0.9730 C.3 1 UNK 0.0554 11 C9 0.8830 0.4400 -1.9930 C.3 1 UNK 0.1805 12 H 1.7840 -0.1900 -1.9680 H 1 UNK 0.0811 @BOND 1 1 10 1 2 1 2 2 3 3 11 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 11 12 1 @MOLECULE FDBF01945_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6220 -0.7390 -0.5400 C.3 1 UNK 0.0106 2 O -0.1760 -0.2460 -1.3330 O.3 1 UNK -0.4731 3 O1 1.8400 -1.6770 -2.6060 O.3 1 UNK -0.2195 4 C1 2.1340 -0.4350 -1.9580 C.3 1 UNK 0.1912 5 C2 -1.1090 0.5290 -0.6980 C.ar 1 UNK 0.1346 6 C3 -1.7730 0.0550 0.4290 C.ar 1 UNK 0.0121 7 C4 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0013 8 C5 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0001 9 C6 -2.3310 2.6030 -0.5620 C.ar 1 UNK 0.0031 10 C7 -1.3830 1.7990 -1.1960 C.ar 1 UNK 0.0366 11 C8 -1.4880 -1.3060 0.9730 C.3 1 UNK 0.0342 12 C9 0.8830 0.4400 -1.9930 C.3 1 UNK 0.2376 13 H 2.8400 0.1770 0.0280 H 1 UNK 0.0339 @BOND 1 1 4 1 2 1 13 1 3 2 12 1 4 2 5 1 5 3 4 1 6 4 12 1 7 5 10 ar 8 5 6 ar 9 6 11 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF01945_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6220 -0.7390 -0.5400 C.3 1 UNK 0.0395 2 O -0.1760 -0.2460 -1.3330 O.3 1 UNK -0.4731 3 O1 1.8400 -1.6770 -2.6060 O.3 1 UNK -0.2191 4 C1 2.1340 -0.4350 -1.9580 C.3 1 UNK 0.1955 5 C2 -1.1090 0.5290 -0.6980 C.ar 1 UNK 0.1343 6 C3 -1.7730 0.0550 0.4290 C.ar 1 UNK 0.0075 7 C4 -2.7210 0.8580 1.0640 C.ar 1 UNK -0.0016 8 C5 -3.0000 2.1320 0.5680 C.ar 1 UNK -0.0001 9 C6 -2.3310 2.6030 -0.5620 C.ar 1 UNK 0.0031 10 C7 -1.3830 1.7990 -1.1960 C.ar 1 UNK 0.0366 11 C8 -1.4880 -1.3060 0.9730 C.3 1 UNK 0.0032 12 C9 0.8830 0.4400 -1.9930 C.3 1 UNK 0.2380 13 H -2.1310 -2.0860 0.5390 H 1 UNK 0.0362 @BOND 1 1 4 1 2 2 12 1 3 2 5 1 4 3 4 1 5 4 12 1 6 5 10 ar 7 5 6 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 13 1 @MOLECULE FDBF01950_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4730 -2.2510 0.2300 O.2 1 UNK -0.2951 2 C -2.0920 -1.0840 0.0540 C.2 1 UNK 0.1574 3 S -4.5250 -0.2790 0.9380 S.2 1 UNK -0.0839 4 C1 -3.1390 -0.0190 0.0220 C.ar 1 UNK 0.0603 5 C2 -3.0900 1.1270 -0.6630 C.ar 1 UNK 0.0096 6 C3 -4.2790 1.8780 -0.4360 C.ar 1 UNK 0.0076 7 C4 -5.1460 1.2290 0.4160 C.ar 1 UNK 0.0355 8 H -1.0220 -0.8630 -0.0700 H 1 UNK 0.1087 @BOND 1 1 2 2 2 2 8 1 3 2 4 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01950_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9770 -2.4760 0.2560 O.2 1 UNK -0.2826 2 C -1.6550 -1.2980 0.0410 C.2 1 UNK 0.2406 3 S 0.7680 -0.6810 1.0890 S.2 1 UNK -0.0921 4 C1 2.1110 -0.5060 0.0410 C.ar 1 UNK -0.0153 5 C2 1.7680 -0.7120 -1.2770 C.ar 1 UNK -0.0013 6 C3 0.3850 -1.0180 -1.4290 C.ar 1 UNK 0.0097 7 C4 -0.2120 -1.0210 -0.2330 C.ar 1 UNK 0.0711 8 H 3.0970 -0.2600 0.4610 H 1 UNK 0.0700 @BOND 1 1 2 2 2 2 7 1 3 3 7 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01950_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.3240 -1.7590 -2.4590 S.2 1 UNK -0.0837 2 C -1.0470 -1.2470 -0.8710 C.ar 1 UNK 0.0639 3 C1 -1.9860 -1.6280 0.0200 C.ar 1 UNK -0.0353 4 C2 -3.0050 -2.3900 -0.6210 C.ar 1 UNK -0.0008 5 C3 -2.7690 -2.5370 -1.9700 C.ar 1 UNK 0.0349 6 O 0.2180 0.4030 0.2680 O.2 1 UNK -0.2826 7 C4 0.1660 -0.4480 -0.6230 C.2 1 UNK 0.2400 8 H -1.9900 -1.3980 1.0960 H 1 UNK 0.0636 @BOND 1 1 5 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 6 7 2 @MOLECULE FDBF01951_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4730 -2.2510 0.2300 O.2 1 UNK -0.2957 2 C -2.0920 -1.0840 0.0540 C.2 1 UNK 0.1514 3 C1 2.0370 -0.2300 -0.4270 C.ar 1 UNK -0.0118 4 C2 1.1910 0.7190 0.1470 C.ar 1 UNK -0.0037 5 C3 -0.1660 0.4380 0.3050 C.ar 1 UNK 0.0022 6 C4 -0.6770 -0.7910 -0.1110 C.ar 1 UNK 0.0308 7 C5 0.1690 -1.7400 -0.6850 C.ar 1 UNK 0.0022 8 C6 1.5260 -1.4600 -0.8430 C.ar 1 UNK -0.0037 9 C7 3.4880 0.0700 -0.5970 C.3 1 UNK 0.1256 10 C8 3.7730 1.2810 -1.5100 C.3 1 UNK 0.0166 11 O1 5.5340 0.5580 0.5900 O.co2 1 UNK -0.2453 12 C9 4.2080 0.2960 0.7370 C.2 1 UNK 0.3683 13 O2 3.6620 0.2580 1.8320 O.co2 1 UNK -0.2453 14 H -2.8630 -0.3000 0.0310 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 6 1 3 2 14 1 4 3 8 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 12 9 12 1 13 11 12 ar 14 12 13 ar @MOLECULE FDBF01952_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4370 -0.7680 -0.6580 C.ar 1 UNK 0.0477 2 C1 -5.9800 0.2760 0.0630 C.ar 1 UNK -0.0406 3 C2 -7.3460 0.2660 0.3430 C.ar 1 UNK -0.0082 4 C3 -8.1420 -0.7890 -0.1040 C.ar 1 UNK -0.0006 5 C4 -7.5720 -1.8330 -0.8310 C.ar 1 UNK 0.0001 6 C5 -6.2050 -1.8230 -1.1110 C.ar 1 UNK 0.0040 7 C6 0.9770 -1.9020 -0.0980 C.ar 1 UNK 0.0001 8 C7 0.3410 -1.2340 -1.1390 C.ar 1 UNK 0.0013 9 C8 -1.0450 -1.0780 -1.1170 C.ar 1 UNK 0.0166 10 C9 -1.7880 -1.5910 -0.0540 C.ar 1 UNK 0.0737 11 C10 -1.1450 -2.2610 0.9870 C.ar 1 UNK 0.0166 12 C11 0.2410 -2.4170 0.9650 C.ar 1 UNK 0.0013 13 O -3.6190 -0.2530 -2.0140 O.2 1 UNK -0.2680 14 C12 -3.9860 -0.7970 -0.9790 C.2 1 UNK 0.2684 15 N -3.1740 -1.4350 -0.0310 N.am 1 UNK -0.1755 16 H -5.3710 1.1180 0.4250 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 2 16 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 15 1 14 10 11 ar 15 11 12 ar 16 13 14 2 17 14 15 am @MOLECULE FDBF01952_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4370 -0.7680 -0.6580 C.ar 1 UNK 0.0554 2 C1 -5.9800 0.2760 0.0630 C.ar 1 UNK 0.0046 3 C2 -7.3460 0.2660 0.3430 C.ar 1 UNK 0.0001 4 C3 -8.1420 -0.7890 -0.1040 C.ar 1 UNK 0.0000 5 C4 -7.5720 -1.8330 -0.8310 C.ar 1 UNK 0.0001 6 C5 -6.2050 -1.8230 -1.1110 C.ar 1 UNK 0.0046 7 C6 0.9770 -1.9020 -0.0980 C.ar 1 UNK -0.0450 8 C7 0.3410 -1.2340 -1.1390 C.ar 1 UNK -0.0070 9 C8 -1.0450 -1.0780 -1.1170 C.ar 1 UNK 0.0160 10 C9 -1.7880 -1.5910 -0.0540 C.ar 1 UNK 0.0736 11 C10 -1.1450 -2.2610 0.9870 C.ar 1 UNK 0.0160 12 C11 0.2410 -2.4170 0.9650 C.ar 1 UNK -0.0070 13 O -3.6190 -0.2530 -2.0140 O.2 1 UNK -0.2680 14 C12 -3.9860 -0.7970 -0.9790 C.2 1 UNK 0.2690 15 N -3.1740 -1.4350 -0.0310 N.am 1 UNK -0.1754 16 H 2.0700 -2.0250 -0.1150 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 16 1 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 15 1 14 10 11 ar 15 11 12 ar 16 13 14 2 17 14 15 am @MOLECULE FDBF01952_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7570 -1.7720 0.1530 C.ar 1 UNK 0.0553 2 C1 -2.7400 -2.2870 0.9710 C.ar 1 UNK 0.0040 3 C2 -4.0310 -1.7660 0.8820 C.ar 1 UNK -0.0082 4 C3 -4.3090 -0.7410 -0.0230 C.ar 1 UNK -0.0451 5 C4 -3.2960 -0.2380 -0.8390 C.ar 1 UNK -0.0082 6 C5 -2.0050 -0.7590 -0.7500 C.ar 1 UNK 0.0040 7 C6 2.9240 -0.7170 -0.5300 C.ar 1 UNK 0.0166 8 C7 2.0200 -1.6980 -0.1460 C.ar 1 UNK 0.0737 9 C8 2.4890 -2.9610 0.2180 C.ar 1 UNK 0.0166 10 C9 3.8570 -3.2300 0.1950 C.ar 1 UNK 0.0013 11 C10 4.7560 -2.2370 -0.1930 C.ar 1 UNK 0.0001 12 C11 4.2880 -0.9750 -0.5570 C.ar 1 UNK 0.0013 13 O -0.2600 -3.4930 0.6100 O.2 1 UNK -0.2680 14 C12 -0.3820 -2.3270 0.2490 C.2 1 UNK 0.2690 15 N 0.6460 -1.4480 -0.1140 N.am 1 UNK -0.1754 16 H -5.3270 -0.3290 -0.0920 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 16 1 8 5 6 ar 9 7 12 ar 10 7 8 ar 11 8 15 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 2 17 14 15 am @MOLECULE FDBF01952_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7570 -1.7720 0.1530 C.ar 1 UNK 0.0554 2 C1 -2.7400 -2.2870 0.9710 C.ar 1 UNK 0.0046 3 C2 -4.0310 -1.7660 0.8820 C.ar 1 UNK 0.0001 4 C3 -4.3090 -0.7410 -0.0230 C.ar 1 UNK 0.0000 5 C4 -3.2960 -0.2380 -0.8390 C.ar 1 UNK 0.0001 6 C5 -2.0050 -0.7590 -0.7500 C.ar 1 UNK 0.0046 7 C6 2.9240 -0.7170 -0.5300 C.ar 1 UNK -0.0296 8 C7 2.0200 -1.6980 -0.1460 C.ar 1 UNK 0.0659 9 C8 2.4890 -2.9610 0.2180 C.ar 1 UNK 0.0160 10 C9 3.8570 -3.2300 0.1950 C.ar 1 UNK 0.0013 11 C10 4.7560 -2.2370 -0.1930 C.ar 1 UNK -0.0005 12 C11 4.2880 -0.9750 -0.5570 C.ar 1 UNK -0.0071 13 O -0.2600 -3.4930 0.6100 O.2 1 UNK -0.2680 14 C12 -0.3820 -2.3270 0.2490 C.2 1 UNK 0.2690 15 N 0.6460 -1.4480 -0.1140 N.am 1 UNK -0.1761 16 H 2.5750 0.2850 -0.8210 H 1 UNK 0.0643 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 16 1 9 7 12 ar 10 7 8 ar 11 8 15 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 2 17 14 15 am @MOLECULE FDBF01953_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4370 -0.7680 -0.6580 C.ar 1 UNK 0.0548 2 C1 -5.9800 0.2760 0.0630 C.ar 1 UNK 0.0044 3 C2 -7.3460 0.2660 0.3430 C.ar 1 UNK 0.0001 4 C3 -8.1420 -0.7890 -0.1040 C.ar 1 UNK 0.0000 5 C4 -7.5720 -1.8330 -0.8310 C.ar 1 UNK 0.0001 6 C5 -6.2050 -1.8230 -1.1110 C.ar 1 UNK 0.0046 7 O -3.6190 -0.2530 -2.0140 O.2 1 UNK -0.2686 8 C6 -3.9860 -0.7970 -0.9790 C.2 1 UNK 0.2614 9 N -3.1740 -1.4350 -0.0310 N.am 1 UNK -0.2301 10 C7 -5.1780 1.3860 0.5410 C.ar 1 UNK 0.0001 11 C8 -4.5790 1.3190 1.7970 C.ar 1 UNK 0.0000 12 C9 -3.8070 2.3860 2.2570 C.ar 1 UNK 0.0000 13 C10 -3.6360 3.5180 1.4600 C.ar 1 UNK 0.0000 14 C11 -4.2370 3.5820 0.2020 C.ar 1 UNK 0.0000 15 C12 -5.0090 2.5150 -0.2580 C.ar 1 UNK 0.0000 16 H -2.0810 -1.5580 -0.0490 H 1 UNK 0.1731 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am 11 9 16 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01953_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1840 2.2890 -0.4230 O.2 1 UNK -0.2667 2 C -5.6220 1.5580 0.3880 C.2 1 UNK 0.2842 3 N -4.2650 1.5810 0.6690 N.am 1 UNK -0.0837 4 C1 -6.4280 0.5810 1.1640 C.ar 1 UNK 0.0567 5 C2 -6.1750 -0.7900 1.1070 C.ar 1 UNK 0.0045 6 C3 -6.9540 -1.6750 1.8520 C.ar 1 UNK 0.0001 7 C4 -7.9870 -1.1890 2.6540 C.ar 1 UNK 0.0000 8 C5 -8.2400 0.1810 2.7120 C.ar 1 UNK 0.0001 9 C6 -7.4610 1.0660 1.9670 C.ar 1 UNK 0.0046 10 C7 -5.1090 -1.3230 0.2820 C.ar 1 UNK 0.0001 11 C8 -4.0710 -2.0500 0.8660 C.ar 1 UNK -0.0006 12 C9 -3.0450 -2.5620 0.0720 C.ar 1 UNK -0.0083 13 C10 -3.0560 -2.3480 -1.3060 C.ar 1 UNK -0.0451 14 C11 -4.0930 -1.6210 -1.8900 C.ar 1 UNK -0.0083 15 C12 -5.1200 -1.1090 -1.0960 C.ar 1 UNK -0.0006 16 H -2.2470 -2.7510 -1.9320 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 5 ar 5 4 9 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 16 1 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01954_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8430 -3.0720 -0.7030 O.2 1 UNK -0.2789 2 C 2.4360 -2.0660 -0.1210 C.2 1 UNK 0.2074 3 N 3.2280 -1.0670 0.4780 N.am 1 UNK -0.2613 4 C1 2.6700 0.1130 1.1590 C.3 1 UNK 0.1043 5 C2 2.5320 1.2920 0.2130 C.3 1 UNK 0.0693 6 C3 3.8600 1.7950 -0.2020 C.ar 1 UNK 0.0797 7 N1 4.0140 3.0610 -0.7100 N.ar 1 UNK -0.2335 8 C4 5.3360 3.2410 -0.9840 C.ar 1 UNK 0.1392 9 N2 6.0370 2.1720 -0.6910 N.ar 1 UNK -0.2295 10 C5 5.1300 1.2490 -0.2010 C.ar 1 UNK 0.0974 11 C6 5.5390 -0.0930 0.2190 C.ar 1 UNK 0.0325 12 C7 4.6630 -1.1810 0.4540 C.ar 1 UNK 0.0550 13 C8 5.2170 -2.4510 0.7330 C.ar 1 UNK 0.0149 14 C9 6.5940 -2.6530 0.7950 C.ar 1 UNK 0.0013 15 C10 7.4520 -1.5880 0.5830 C.ar 1 UNK 0.0001 16 C11 6.9310 -0.3270 0.2980 C.ar 1 UNK 0.0028 17 C12 5.8430 4.5080 -1.5410 C.3 1 UNK 0.0736 18 H 1.3430 -1.9430 -0.1040 H 1 UNK 0.1257 @BOND 1 1 2 2 2 2 18 1 3 2 3 am 4 3 12 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 17 1 12 8 9 ar 13 9 10 ar 14 10 11 1 15 11 16 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar @MOLECULE FDBF01955_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2480 1.0430 0.3980 O.3 1 UNK -0.4330 2 C -4.2510 -0.3070 0.2080 C.2 1 UNK 0.2962 3 O1 -5.1780 -0.9770 -0.2280 O.2 1 UNK -0.2546 4 Cl -5.2770 3.4430 0.3990 Cl 1 UNK -0.0631 5 C1 -5.4600 1.7150 0.0440 C.3 1 UNK 0.3033 6 H -3.2790 -0.7230 0.5110 H 1 UNK 0.1512 @BOND 1 1 5 1 2 1 2 1 3 2 3 2 4 2 6 1 5 4 5 1 @MOLECULE FDBF01956_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8110 -0.9640 -0.9480 C.ar 1 UNK -0.0264 2 C1 0.7840 -1.8990 -1.0820 C.ar 1 UNK -0.0044 3 C2 0.8940 -3.1480 -0.4690 C.ar 1 UNK 0.0062 4 C3 2.0290 -3.4610 0.2780 C.ar 1 UNK 0.0798 5 C4 3.0550 -2.5260 0.4120 C.ar 1 UNK 0.0062 6 C5 2.9460 -1.2780 -0.2000 C.ar 1 UNK -0.0044 7 O 3.3090 -4.9060 1.6030 O.co2 1 UNK -0.2406 8 C6 2.1430 -4.7630 0.9160 C.2 1 UNK 0.3878 9 O1 1.2980 -5.6630 0.8630 O.co2 1 UNK -0.2406 10 C7 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0002 11 H 1.2110 1.1150 -0.9420 H 1 UNK 0.0361 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF01956_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0310 2 C1 -2.0680 0.4690 1.7960 C.ar 1 UNK -0.0224 3 C2 -2.7070 -0.6140 1.2080 C.ar 1 UNK -0.0124 4 C3 -3.9310 -0.4230 0.5660 C.ar 1 UNK -0.0390 5 C4 -4.5030 0.8480 0.5180 C.ar 1 UNK 0.0720 6 C5 -3.8510 1.9290 1.1130 C.ar 1 UNK 0.0056 7 C6 -2.6280 1.7380 1.7550 C.ar 1 UNK -0.0041 8 O -5.8820 2.3210 -0.6690 O.co2 1 UNK -0.2406 9 C7 -5.7790 1.0690 -0.1480 C.2 1 UNK 0.3872 10 O1 -6.6860 0.2380 -0.2450 O.co2 1 UNK -0.2406 11 H -4.4320 -1.2860 0.1020 H 1 UNK 0.0632 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01957_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2409 2 C -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3833 3 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2409 4 C1 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0496 5 C2 -1.2100 0.9250 -1.4260 C.2 1 UNK -0.0505 6 C3 -2.5500 -0.0410 0.5370 C.3 1 UNK 0.0373 7 H -0.4790 1.4630 -0.8040 H 1 UNK 0.0623 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 @MOLECULE FDBF01957_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2409 2 C -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3835 3 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2409 4 C1 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0533 5 C2 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0018 6 C3 -2.5500 -0.0410 0.5370 C.3 1 UNK 0.0069 7 H -3.5210 0.3590 0.8640 H 1 UNK 0.0363 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 5 2 5 4 6 1 6 6 7 1 @MOLECULE FDBF01958_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0817 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK 0.0718 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3180 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1205 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2293 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1188 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0974 8 H 1.7790 -0.6020 -1.1250 H 1 UNK 0.0571 @BOND 1 1 8 1 2 1 3 1 3 2 4 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01958_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1317 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK 0.0379 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3119 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1161 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2297 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1188 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0978 8 H 3.6190 3.1610 0.3530 H 1 UNK 0.0393 @BOND 1 1 3 1 2 2 4 1 3 2 8 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01958_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1310 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK 0.0718 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3197 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1204 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2300 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1087 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0346 8 H -1.0080 1.0740 -1.2550 H 1 UNK 0.0832 @BOND 1 1 3 1 2 2 4 1 3 3 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 @MOLECULE FDBF01959_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8110 -0.9640 -0.9480 C.ar 1 UNK 0.0004 2 C1 0.7840 -1.8990 -1.0820 C.ar 1 UNK -0.0022 3 C2 0.8940 -3.1480 -0.4690 C.ar 1 UNK 0.0063 4 C3 2.0290 -3.4610 0.2780 C.ar 1 UNK 0.0798 5 C4 3.0550 -2.5260 0.4120 C.ar 1 UNK 0.0063 6 C5 2.9460 -1.2780 -0.2000 C.ar 1 UNK -0.0022 7 O 3.3090 -4.9060 1.6030 O.co2 1 UNK -0.2406 8 C6 2.1430 -4.7630 0.9160 C.2 1 UNK 0.3878 9 O1 1.2980 -5.6630 0.8630 O.co2 1 UNK -0.2406 10 C7 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1336 11 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3125 12 C8 1.7060 2.1610 0.1540 C.ar 1 UNK 0.0981 13 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2334 14 C9 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1185 15 C10 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0977 16 H 2.7990 2.1480 0.2740 H 1 UNK 0.1029 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 11 15 ar 13 11 12 ar 14 12 16 1 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF01959_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8110 -0.9640 -0.9480 C.ar 1 UNK 0.0004 2 C1 0.7840 -1.8990 -1.0820 C.ar 1 UNK -0.0022 3 C2 0.8940 -3.1480 -0.4690 C.ar 1 UNK 0.0063 4 C3 2.0290 -3.4610 0.2780 C.ar 1 UNK 0.0798 5 C4 3.0550 -2.5260 0.4120 C.ar 1 UNK 0.0063 6 C5 2.9460 -1.2780 -0.2000 C.ar 1 UNK -0.0022 7 O 3.3090 -4.9060 1.6030 O.co2 1 UNK -0.2406 8 C6 2.1430 -4.7630 0.9160 C.2 1 UNK 0.3878 9 O1 1.2980 -5.6630 0.8630 O.co2 1 UNK -0.2406 10 C7 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1337 11 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3117 12 C8 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1783 13 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2230 14 C9 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1092 15 C10 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0353 16 H -1.0080 1.0740 -1.2550 H 1 UNK 0.0832 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 11 15 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 1 @MOLECULE FDBF01960_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0820 2 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3133 3 C1 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1783 4 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2224 5 C2 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1177 6 C3 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0804 7 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2405 8 C4 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3880 9 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2405 10 C5 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0877 11 C6 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0256 12 H 1.7790 -0.6020 -1.1250 H 1 UNK 0.0571 @BOND 1 1 12 1 2 1 2 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 8 10 1 12 10 11 2 @MOLECULE FDBF01960_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1313 2 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3159 3 C1 1.7060 2.1610 0.1540 C.ar 1 UNK 0.0979 4 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2335 5 C2 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1169 6 C3 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0802 7 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2405 8 C4 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3880 9 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2405 10 C5 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0877 11 C6 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0256 12 H 2.7990 2.1480 0.2740 H 1 UNK 0.1029 @BOND 1 1 2 1 2 2 6 ar 3 2 3 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 8 10 1 12 10 11 2 @MOLECULE FDBF01960_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1320 2 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3070 3 C1 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1786 4 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2223 5 C2 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1177 6 C3 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0801 7 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2412 8 C4 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3802 9 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2412 10 C5 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0365 11 C6 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0170 12 H -2.4620 0.0180 0.1360 H 1 UNK 0.0697 @BOND 1 1 2 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 11 1 8 7 8 ar 9 8 9 ar 10 8 10 1 11 10 11 2 12 10 12 1 @MOLECULE FDBF01961_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7820 3.5600 0.3670 C.3 1 UNK -0.0184 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK 0.0612 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.2276 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1390 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2276 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1209 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.1209 8 H 4.8780 3.5420 0.4600 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 8 1 3 2 4 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01961_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7820 3.5600 0.3670 C.3 1 UNK 0.0084 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK 0.0657 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.2375 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1385 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2283 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1108 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0572 8 H -1.0080 1.0740 -1.2550 H 1 UNK 0.0852 @BOND 1 1 2 1 2 2 4 1 3 3 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 @MOLECULE FDBF01961_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6930 2.4350 1.6180 C.3 1 UNK 0.0637 2 C1 6.0370 3.1140 1.9020 C.3 1 UNK 0.0084 3 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3396 4 C2 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0942 5 C3 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.1186 6 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2296 7 C4 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1171 8 H 3.2450 1.4620 -0.6140 H 1 UNK 0.1671 @BOND 1 1 7 1 2 1 2 1 3 3 8 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01961_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6930 2.4350 1.6180 C.3 1 UNK 0.0657 2 C1 6.0370 3.1140 1.9020 C.3 1 UNK 0.0084 3 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.2283 4 C2 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.1108 5 C3 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0572 6 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2375 7 C4 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1385 8 H 6.1520 -1.7120 0.0830 H 1 UNK 0.0852 @BOND 1 1 7 1 2 1 2 1 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01961_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8010 -1.0300 0.3760 C.3 1 UNK 0.0365 2 C1 -0.9900 -2.5380 0.3740 C.3 1 UNK 0.0034 3 N -2.5370 0.5710 1.1200 N.ar 1 UNK -0.2279 4 C2 -2.1000 -0.3110 0.1870 C.ar 1 UNK 0.1349 5 N1 -2.8370 -0.5160 -0.8690 N.ar 1 UNK -0.2279 6 C3 -4.0110 0.3870 -0.6370 C.ar 1 UNK 0.1209 7 C4 -3.7950 1.1150 0.7040 C.ar 1 UNK 0.1209 8 H -0.1150 -0.7670 -0.4420 H 1 UNK 0.0393 @BOND 1 1 8 1 2 1 4 1 3 1 2 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF01961_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0410 0.4250 0.3450 N.ar 1 UNK -0.2375 2 C 3.0000 -0.0150 1.0780 C.ar 1 UNK 0.1385 3 N1 3.2850 -0.9700 1.9000 N.ar 1 UNK -0.2283 4 C1 4.6260 -1.1760 1.6930 C.ar 1 UNK 0.1108 5 C2 5.1170 -0.3230 0.7330 C.ar 1 UNK 0.0572 6 C3 1.6310 0.6070 0.8980 C.3 1 UNK 0.0657 7 C4 0.7910 0.5630 2.1700 C.3 1 UNK 0.0084 8 H 6.1250 -0.1980 0.3110 H 1 UNK 0.0852 @BOND 1 1 5 ar 2 1 2 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 8 1 8 6 7 1 @MOLECULE FDBF01962_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0817 2 C1 3.7820 3.5600 0.3670 C.3 1 UNK 0.0084 3 C2 3.2050 2.1430 0.3180 C.3 1 UNK 0.0640 4 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3180 5 C3 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1201 6 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2293 7 C4 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1188 8 C5 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0974 9 H 1.7790 -0.6020 -1.1250 H 1 UNK 0.0571 @BOND 1 1 9 1 2 1 4 1 3 2 3 1 4 3 5 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01962_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1317 2 C1 3.7820 3.5600 0.3670 C.3 1 UNK -0.0185 3 C2 3.2050 2.1430 0.3180 C.3 1 UNK 0.0594 4 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3117 5 C3 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1201 6 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2293 7 C4 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1188 8 C5 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0978 9 H 4.8780 3.5420 0.4600 H 1 UNK 0.0317 @BOND 1 1 4 1 2 2 3 1 3 2 9 1 4 3 5 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01962_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1310 2 C1 3.7820 3.5600 0.3670 C.3 1 UNK 0.0084 3 C2 3.2050 2.1430 0.3180 C.3 1 UNK 0.0639 4 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3197 5 C3 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1199 6 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2300 7 C4 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1087 8 C5 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0346 9 H -1.0080 1.0740 -1.2550 H 1 UNK 0.0832 @BOND 1 1 4 1 2 2 3 1 3 3 5 1 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 1 @MOLECULE FDBF01962_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6930 2.4350 1.6180 C.3 1 UNK 0.0639 2 C1 6.0370 3.1140 1.9020 C.3 1 UNK 0.0084 3 C2 2.9700 1.6550 -0.7590 C.3 1 UNK 0.1316 4 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3122 5 C3 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0875 6 C4 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0552 7 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2392 8 C5 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1196 9 H 6.1520 -1.7120 0.0830 H 1 UNK 0.0852 @BOND 1 1 8 1 2 1 2 1 3 3 4 1 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF01963_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0820 2 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3134 3 C1 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1783 4 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2224 5 C2 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1177 6 C3 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0801 7 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2409 8 C4 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3839 9 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2409 10 C5 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0593 11 C6 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0211 12 C7 -2.5500 -0.0410 0.5370 C.3 1 UNK 0.0380 13 H 1.7790 -0.6020 -1.1250 H 1 UNK 0.0571 @BOND 1 1 13 1 2 1 2 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 8 10 1 12 10 11 2 13 10 12 1 @MOLECULE FDBF01963_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1313 2 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3159 3 C1 1.7060 2.1610 0.1540 C.ar 1 UNK 0.0979 4 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2335 5 C2 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1169 6 C3 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0799 7 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2409 8 C4 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3839 9 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2409 10 C5 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0593 11 C6 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0211 12 C7 -2.5500 -0.0410 0.5370 C.3 1 UNK 0.0380 13 H 2.7990 2.1480 0.2740 H 1 UNK 0.1029 @BOND 1 1 2 1 2 2 6 ar 3 2 3 ar 4 3 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 8 10 1 12 10 11 2 13 10 12 1 @MOLECULE FDBF01963_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1320 2 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3070 3 C1 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1786 4 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2223 5 C2 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1177 6 C3 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0804 7 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2409 8 C4 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3836 9 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2409 10 C5 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0548 11 C6 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0208 12 C7 -2.5500 -0.0410 0.5370 C.3 1 UNK 0.0069 13 H -3.5210 0.3590 0.8640 H 1 UNK 0.0363 @BOND 1 1 2 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 11 1 8 7 8 ar 9 8 9 ar 10 8 10 1 11 10 11 2 12 10 12 1 13 12 13 1 @MOLECULE FDBF01964_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3050 3.5350 0.4970 C.3 1 UNK 0.0005 2 C1 5.8870 4.9390 0.5060 C.3 1 UNK 0.0000 3 C2 3.7820 3.5600 0.3670 C.3 1 UNK 0.0079 4 C3 3.2050 2.1430 0.3180 C.3 1 UNK 0.0637 5 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3396 6 C4 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1171 7 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2296 8 C5 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1186 9 C6 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0942 10 H 1.5400 0.6140 -1.3970 H 1 UNK 0.1671 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 4 6 1 5 5 10 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01964_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3050 3.5350 0.4970 C.3 1 UNK 0.0005 2 C1 5.8870 4.9390 0.5060 C.3 1 UNK 0.0000 3 C2 3.7820 3.5600 0.3670 C.3 1 UNK 0.0080 4 C3 3.2050 2.1430 0.3180 C.3 1 UNK 0.0657 5 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.2375 6 C4 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1385 7 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2283 8 C5 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1108 9 C6 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0572 10 H -1.0080 1.0740 -1.2550 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 4 6 1 5 5 9 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 1 @MOLECULE FDBF01965_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8110 -0.9640 -0.9480 C.ar 1 UNK 0.0004 2 C1 0.7840 -1.8990 -1.0820 C.ar 1 UNK -0.0022 3 C2 0.8940 -3.1480 -0.4690 C.ar 1 UNK 0.0063 4 C3 2.0290 -3.4610 0.2780 C.ar 1 UNK 0.0798 5 C4 3.0550 -2.5260 0.4120 C.ar 1 UNK 0.0063 6 C5 2.9460 -1.2780 -0.2000 C.ar 1 UNK -0.0022 7 O 3.3090 -4.9060 1.6030 O.co2 1 UNK -0.2406 8 C6 2.1430 -4.7630 0.9160 C.2 1 UNK 0.3878 9 O1 1.2980 -5.6630 0.8630 O.co2 1 UNK -0.2406 10 C7 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1339 11 C8 3.2050 2.1430 0.3180 C.3 1 UNK 0.0379 12 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3097 13 C9 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1163 14 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2296 15 C10 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1188 16 C11 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0980 17 H 3.6190 3.1610 0.3530 H 1 UNK 0.0393 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 10 12 1 12 11 13 1 13 11 17 1 14 12 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF01965_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8110 -0.9640 -0.9480 C.ar 1 UNK 0.0004 2 C1 0.7840 -1.8990 -1.0820 C.ar 1 UNK -0.0022 3 C2 0.8940 -3.1480 -0.4690 C.ar 1 UNK 0.0063 4 C3 2.0290 -3.4610 0.2780 C.ar 1 UNK 0.0798 5 C4 3.0550 -2.5260 0.4120 C.ar 1 UNK 0.0063 6 C5 2.9460 -1.2780 -0.2000 C.ar 1 UNK -0.0022 7 O 3.3090 -4.9060 1.6030 O.co2 1 UNK -0.2406 8 C6 2.1430 -4.7630 0.9160 C.2 1 UNK 0.3878 9 O1 1.2980 -5.6630 0.8630 O.co2 1 UNK -0.2406 10 C7 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1333 11 C8 3.2050 2.1430 0.3180 C.3 1 UNK 0.0718 12 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3175 13 C9 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1206 14 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2300 15 C10 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1087 16 C11 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0349 17 H -1.0080 1.0740 -1.2550 H 1 UNK 0.0832 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 10 12 1 12 11 13 1 13 12 16 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 1 @MOLECULE FDBF01966_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0816 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK 0.0718 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3192 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1205 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2294 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1173 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0801 8 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2405 9 C5 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3880 10 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2405 11 C6 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0877 12 C7 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0256 13 H 1.7790 -0.6020 -1.1250 H 1 UNK 0.0571 @BOND 1 1 13 1 2 1 3 1 3 2 4 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 9 11 1 13 11 12 2 @MOLECULE FDBF01966_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1316 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK 0.0379 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3131 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1161 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2297 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1173 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0804 8 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2405 9 C5 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3880 10 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2405 11 C6 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0877 12 C7 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0256 13 H 3.6190 3.1610 0.3530 H 1 UNK 0.0393 @BOND 1 1 3 1 2 2 4 1 3 2 13 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 9 11 1 13 11 12 2 @MOLECULE FDBF01966_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1316 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK 0.0718 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3128 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1208 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2294 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1173 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0798 8 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2412 9 C5 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3802 10 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2412 11 C6 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0365 12 C7 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0170 13 H -2.4620 0.0180 0.1360 H 1 UNK 0.0697 @BOND 1 1 3 1 2 2 4 1 3 3 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 12 1 9 8 9 ar 10 9 10 ar 11 9 11 1 12 11 12 2 13 11 13 1 @MOLECULE FDBF01967_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3050 3.5350 0.4970 C.3 1 UNK 0.0005 2 C1 5.8870 4.9390 0.5060 C.3 1 UNK 0.0000 3 C2 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0817 4 C3 3.7820 3.5600 0.3670 C.3 1 UNK 0.0079 5 C4 3.2050 2.1430 0.3180 C.3 1 UNK 0.0639 6 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3180 7 C5 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1201 8 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2293 9 C6 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1188 10 C7 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0974 11 H 1.7790 -0.6020 -1.1250 H 1 UNK 0.0571 @BOND 1 1 4 1 2 1 2 1 3 3 11 1 4 3 6 1 5 4 5 1 6 5 7 1 7 6 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01967_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3050 3.5350 0.4970 C.3 1 UNK 0.0005 2 C1 5.8870 4.9390 0.5060 C.3 1 UNK 0.0000 3 C2 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1310 4 C3 3.7820 3.5600 0.3670 C.3 1 UNK 0.0079 5 C4 3.2050 2.1430 0.3180 C.3 1 UNK 0.0639 6 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3197 7 C5 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1199 8 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2300 9 C6 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1087 10 C7 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0346 11 H -1.0080 1.0740 -1.2550 H 1 UNK 0.0832 @BOND 1 1 4 1 2 1 2 1 3 3 6 1 4 4 5 1 5 5 7 1 6 6 10 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 1 @MOLECULE FDBF01968_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0816 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK 0.0718 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3192 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1205 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2294 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1173 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0798 8 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2409 9 C5 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3839 10 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2409 11 C6 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0593 12 C7 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0211 13 C8 -2.5500 -0.0410 0.5370 C.3 1 UNK 0.0380 14 H 1.7790 -0.6020 -1.1250 H 1 UNK 0.0571 @BOND 1 1 14 1 2 1 3 1 3 2 4 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 9 11 1 13 11 12 2 14 11 13 1 @MOLECULE FDBF01968_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1316 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK 0.0379 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3131 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1161 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2297 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1173 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0801 8 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2409 9 C5 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3839 10 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2409 11 C6 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0593 12 C7 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0211 13 C8 -2.5500 -0.0410 0.5370 C.3 1 UNK 0.0380 14 H 3.6190 3.1610 0.3530 H 1 UNK 0.0393 @BOND 1 1 3 1 2 2 4 1 3 2 14 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 9 11 1 13 11 12 2 14 11 13 1 @MOLECULE FDBF01968_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1316 2 C1 3.2050 2.1430 0.3180 C.3 1 UNK 0.0718 3 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3128 4 C2 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1208 5 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2294 6 C3 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1173 7 C4 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0801 8 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2409 9 C5 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3836 10 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2409 11 C6 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0548 12 C7 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0207 13 C8 -2.5500 -0.0410 0.5370 C.3 1 UNK 0.0069 14 H -3.5210 0.3590 0.8640 H 1 UNK 0.0363 @BOND 1 1 3 1 2 2 4 1 3 3 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 12 1 9 8 9 ar 10 9 10 ar 11 9 11 1 12 11 12 2 13 11 13 1 14 13 14 1 @MOLECULE FDBF01969_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0816 2 C1 3.7820 3.5600 0.3670 C.3 1 UNK 0.0084 3 C2 3.2050 2.1430 0.3180 C.3 1 UNK 0.0640 4 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3192 5 C3 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1200 6 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2294 7 C4 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1173 8 C5 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0801 9 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2405 10 C6 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3880 11 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2405 12 C7 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0877 13 C8 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0256 14 H 1.7790 -0.6020 -1.1250 H 1 UNK 0.0571 @BOND 1 1 14 1 2 1 4 1 3 2 3 1 4 3 5 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 13 1 11 9 10 ar 12 10 11 ar 13 10 12 1 14 12 13 2 @MOLECULE FDBF01969_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1316 2 C1 3.7820 3.5600 0.3670 C.3 1 UNK -0.0185 3 C2 3.2050 2.1430 0.3180 C.3 1 UNK 0.0594 4 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3128 5 C3 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1201 6 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2294 7 C4 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1173 8 C5 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0804 9 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2405 10 C6 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3880 11 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2405 12 C7 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0877 13 C8 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0256 14 H 4.8780 3.5420 0.4600 H 1 UNK 0.0317 @BOND 1 1 4 1 2 2 3 1 3 2 14 1 4 3 5 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 13 1 11 9 10 ar 12 10 11 ar 13 10 12 1 14 12 13 2 @MOLECULE FDBF01969_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1316 2 C1 3.7820 3.5600 0.3670 C.3 1 UNK 0.0084 3 C2 3.2050 2.1430 0.3180 C.3 1 UNK 0.0640 4 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3128 5 C3 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1204 6 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2294 7 C4 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1173 8 C5 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0798 9 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2412 10 C6 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3802 11 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2412 12 C7 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0365 13 C8 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0170 14 H -2.4620 0.0180 0.1360 H 1 UNK 0.0697 @BOND 1 1 4 1 2 2 3 1 3 3 5 1 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 13 1 10 9 10 ar 11 10 11 ar 12 10 12 1 13 12 13 2 14 12 14 1 @MOLECULE FDBF01970_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.0816 2 C1 3.7820 3.5600 0.3670 C.3 1 UNK 0.0084 3 C2 3.2050 2.1430 0.3180 C.3 1 UNK 0.0640 4 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3192 5 C3 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1200 6 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2294 7 C4 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1173 8 C5 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0798 9 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2409 10 C6 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3839 11 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2409 12 C7 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0593 13 C8 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0211 14 C9 -2.5500 -0.0410 0.5370 C.3 1 UNK 0.0380 15 H 1.7790 -0.6020 -1.1250 H 1 UNK 0.0571 @BOND 1 1 15 1 2 1 4 1 3 2 3 1 4 3 5 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 13 1 11 9 10 ar 12 10 11 ar 13 10 12 1 14 12 13 2 15 12 14 1 @MOLECULE FDBF01970_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1316 2 C1 3.7820 3.5600 0.3670 C.3 1 UNK -0.0185 3 C2 3.2050 2.1430 0.3180 C.3 1 UNK 0.0594 4 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3128 5 C3 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1201 6 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2294 7 C4 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1173 8 C5 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0801 9 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2409 10 C6 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3839 11 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2409 12 C7 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0593 13 C8 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0211 14 C9 -2.5500 -0.0410 0.5370 C.3 1 UNK 0.0380 15 H 4.8780 3.5420 0.4600 H 1 UNK 0.0317 @BOND 1 1 4 1 2 2 3 1 3 2 15 1 4 3 5 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 13 1 11 9 10 ar 12 10 11 ar 13 10 12 1 14 12 13 2 15 12 14 1 @MOLECULE FDBF01970_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6920 0.3830 -1.6070 C.3 1 UNK 0.1316 2 C1 3.7820 3.5600 0.3670 C.3 1 UNK 0.0084 3 C2 3.2050 2.1430 0.3180 C.3 1 UNK 0.0640 4 N 1.0590 1.3460 -0.7320 N.ar 1 UNK -0.3128 5 C3 1.7060 2.1610 0.1540 C.ar 1 UNK 0.1204 6 N1 0.8670 2.9300 0.8130 N.ar 1 UNK -0.2294 7 C4 -0.3710 2.5920 0.3270 C.ar 1 UNK 0.1173 8 C5 -0.2780 1.6120 -0.6330 C.ar 1 UNK 0.0801 9 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2409 10 C6 -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3836 11 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2409 12 C7 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0548 13 C8 -1.2100 0.9250 -1.4260 C.2 1 UNK 0.0207 14 C9 -2.5500 -0.0410 0.5370 C.3 1 UNK 0.0069 15 H -3.5210 0.3590 0.8640 H 1 UNK 0.0363 @BOND 1 1 4 1 2 2 3 1 3 3 5 1 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 13 1 10 9 10 ar 11 10 11 ar 12 10 12 1 13 12 13 2 14 12 14 1 15 14 15 1 @MOLECULE FDBF01971_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2406 2 C -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3873 3 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2406 4 C1 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0772 5 C2 -1.2100 0.9250 -1.4260 C.2 1 UNK -0.0460 6 H -0.4790 1.4630 -0.8040 H 1 UNK 0.0626 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 5 2 5 5 6 1 @MOLECULE FDBF01971_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6050 -1.6280 -1.4870 O.co2 1 UNK -0.2412 2 C -3.1030 -0.4610 -1.9520 C.2 1 UNK 0.3801 3 O1 -3.3340 -0.0120 -3.0640 O.co2 1 UNK -0.2412 4 C1 -2.2300 0.1770 -0.9280 C.2 1 UNK 0.0350 5 C2 -1.2100 0.9250 -1.4260 C.2 1 UNK -0.0022 6 H -2.4620 0.0180 0.1360 H 1 UNK 0.0696 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 5 2 5 4 6 1 @MOLECULE FDBF01971_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8330 0.6900 -0.5640 O.3 1 UNK -0.4771 2 C -2.8040 0.2070 -1.3870 C.2 1 UNK 0.3382 3 O1 -2.6670 -0.1590 -2.5440 O.2 1 UNK -0.2451 4 C1 -4.0770 0.2020 -0.6300 C.2 1 UNK 0.0817 5 C2 -5.1970 -0.2330 -1.2240 C.2 1 UNK 0.0069 6 H -0.8260 0.7510 -1.0020 H 1 UNK 0.2954 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 4 1 5 4 5 2 @MOLECULE FDBF01977_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0820 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0599 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK -0.0336 4 C2 -0.3860 -0.2660 -0.3510 C.ar 1 UNK -0.0069 5 C3 0.1280 -0.4050 -1.6400 C.ar 1 UNK -0.0006 6 C4 1.4910 -0.6340 -1.8250 C.ar 1 UNK -0.0000 7 C5 2.3310 -0.7220 -0.7210 C.ar 1 UNK -0.0000 8 C6 1.8260 -0.5850 0.5670 C.ar 1 UNK -0.0000 9 C7 0.4620 -0.3560 0.7520 C.ar 1 UNK -0.0006 10 H -2.5140 -0.8620 -0.0400 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 3 10 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01977_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0913 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0129 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK 0.0030 4 C2 -0.3860 -0.2660 -0.3510 C.ar 1 UNK 0.0002 5 C3 0.1280 -0.4050 -1.6400 C.ar 1 UNK 0.0000 6 C4 1.4910 -0.6340 -1.8250 C.ar 1 UNK 0.0000 7 C5 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.0000 8 C6 1.8260 -0.5850 0.5670 C.ar 1 UNK 0.0000 9 C7 0.4620 -0.3560 0.7520 C.ar 1 UNK 0.0000 10 H -3.3750 1.4700 0.0370 H 1 UNK 0.0752 @BOND 1 1 2 1 2 2 3 2 3 2 10 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01977_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0814 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0682 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK 0.0122 4 C2 -0.3860 -0.2660 -0.3510 C.ar 1 UNK 0.0008 5 C3 0.1280 -0.4050 -1.6400 C.ar 1 UNK -0.0006 6 C4 1.4910 -0.6340 -1.8250 C.ar 1 UNK -0.0083 7 C5 2.3310 -0.7220 -0.7210 C.ar 1 UNK -0.0451 8 C6 1.8260 -0.5850 0.5670 C.ar 1 UNK -0.0083 9 C7 0.4620 -0.3560 0.7520 C.ar 1 UNK -0.0006 10 H 3.4060 -0.9020 -0.8680 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01977_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0913 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0129 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK 0.0030 4 C2 -2.7690 -1.1650 0.0020 C.ar 1 UNK 0.0002 5 C3 -3.0210 -1.6370 1.2670 C.ar 1 UNK 0.0000 6 C4 -3.9160 -2.6970 1.4140 C.ar 1 UNK 0.0000 7 C5 -4.5320 -3.2510 0.2920 C.ar 1 UNK 0.0000 8 C6 -4.2520 -2.7450 -0.9780 C.ar 1 UNK 0.0000 9 C7 -3.3570 -1.6860 -1.1250 C.ar 1 UNK 0.0000 10 H -3.3750 1.4700 0.0370 H 1 UNK 0.0752 @BOND 1 1 2 1 2 2 3 2 3 2 10 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01978_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0829 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0493 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK -0.0414 4 C2 -3.7370 1.5440 0.0870 C.ar 1 UNK 0.0100 5 C3 -4.2260 1.7030 1.3740 C.ar 1 UNK 0.0008 6 C4 -5.5800 1.9820 1.5610 C.ar 1 UNK 0.0000 7 C5 -6.4260 2.0990 0.4580 C.ar 1 UNK 0.0000 8 C6 -5.9190 1.9370 -0.8310 C.ar 1 UNK 0.0000 9 C7 -4.5650 1.6570 -1.0180 C.ar 1 UNK 0.0008 10 H -0.7330 -0.2080 -0.3030 H 1 UNK 0.0633 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01978_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0829 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0493 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK -0.0414 4 C2 -3.7370 1.5440 0.0870 C.ar 1 UNK 0.0100 5 C3 -4.2260 1.7030 1.3740 C.ar 1 UNK 0.0008 6 C4 -5.5800 1.9820 1.5610 C.ar 1 UNK 0.0000 7 C5 -6.4260 2.0990 0.4580 C.ar 1 UNK 0.0000 8 C6 -5.9190 1.9370 -0.8310 C.ar 1 UNK 0.0000 9 C7 -4.5650 1.6570 -1.0180 C.ar 1 UNK 0.0008 10 H -2.5140 -0.8620 -0.0400 H 1 UNK 0.0633 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF01979_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0820 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0599 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK -0.0336 4 O 3.6700 -0.9470 -0.9040 O.3 1 UNK -0.2866 5 C2 -0.3860 -0.2660 -0.3510 C.ar 1 UNK -0.0067 6 C3 0.1280 -0.4050 -1.6400 C.ar 1 UNK 0.0027 7 C4 1.4910 -0.6340 -1.8250 C.ar 1 UNK 0.0420 8 C5 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.1957 9 C6 1.8260 -0.5850 0.5670 C.ar 1 UNK 0.0420 10 C7 0.4620 -0.3560 0.7520 C.ar 1 UNK 0.0027 11 H -2.5140 -0.8620 -0.0400 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 2 3 3 5 1 4 3 11 1 5 4 8 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01979_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0913 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0129 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK 0.0030 4 O 3.6700 -0.9470 -0.9040 O.3 1 UNK -0.2866 5 C2 -0.3860 -0.2660 -0.3510 C.ar 1 UNK 0.0004 6 C3 0.1280 -0.4050 -1.6400 C.ar 1 UNK 0.0033 7 C4 1.4910 -0.6340 -1.8250 C.ar 1 UNK 0.0420 8 C5 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.1957 9 C6 1.8260 -0.5850 0.5670 C.ar 1 UNK 0.0420 10 C7 0.4620 -0.3560 0.7520 C.ar 1 UNK 0.0033 11 H -3.3750 1.4700 0.0370 H 1 UNK 0.0752 @BOND 1 1 2 1 2 2 3 2 3 2 11 1 4 3 5 1 5 4 8 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01979_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0814 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0682 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK 0.0122 4 O 3.6700 -0.9470 -0.9040 O.3 1 UNK -0.5055 5 C2 -0.3860 -0.2660 -0.3510 C.ar 1 UNK 0.0011 6 C3 0.1280 -0.4050 -1.6400 C.ar 1 UNK 0.0031 7 C4 1.4910 -0.6340 -1.8250 C.ar 1 UNK 0.0366 8 C5 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.1337 9 C6 1.8260 -0.5850 0.5670 C.ar 1 UNK 0.0366 10 C7 0.4620 -0.3560 0.7520 C.ar 1 UNK 0.0031 11 H 4.3510 -0.5270 -0.1490 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 3 2 3 3 5 1 4 4 8 1 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01980_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0820 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0599 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK -0.0336 4 O 3.6700 -0.9470 -0.9040 O.3 1 UNK -0.4714 5 C2 4.5510 -0.4040 0.0710 C.3 1 UNK 0.2525 6 C3 -0.3860 -0.2660 -0.3510 C.ar 1 UNK -0.0067 7 C4 0.1280 -0.4050 -1.6400 C.ar 1 UNK 0.0025 8 C5 1.4910 -0.6340 -1.8250 C.ar 1 UNK 0.0369 9 C6 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.1387 10 C7 1.8260 -0.5850 0.5670 C.ar 1 UNK 0.0369 11 C8 0.4620 -0.3560 0.7520 C.ar 1 UNK 0.0025 12 H -2.5140 -0.8620 -0.0400 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 2 3 3 6 1 4 3 12 1 5 4 9 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01980_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0913 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0129 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK 0.0030 4 O 3.6700 -0.9470 -0.9040 O.3 1 UNK -0.4714 5 C2 4.5510 -0.4040 0.0710 C.3 1 UNK 0.2525 6 C3 -0.3860 -0.2660 -0.3510 C.ar 1 UNK 0.0004 7 C4 0.1280 -0.4050 -1.6400 C.ar 1 UNK 0.0031 8 C5 1.4910 -0.6340 -1.8250 C.ar 1 UNK 0.0369 9 C6 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.1387 10 C7 1.8260 -0.5850 0.5670 C.ar 1 UNK 0.0369 11 C8 0.4620 -0.3560 0.7520 C.ar 1 UNK 0.0031 12 H -3.3750 1.4700 0.0370 H 1 UNK 0.0752 @BOND 1 1 2 1 2 2 3 2 3 2 12 1 4 3 6 1 5 4 9 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01980_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3320 2.6830 -0.2770 Cl 1 UNK -0.0814 2 C -2.3070 1.2490 -0.1100 C.2 1 UNK 0.0682 3 C1 -1.8080 -0.0270 -0.1560 C.2 1 UNK 0.0122 4 O 3.6700 -0.9470 -0.9040 O.3 1 UNK -0.4799 5 C2 4.5510 -0.4040 0.0710 C.3 1 UNK 0.1805 6 C3 -0.3860 -0.2660 -0.3510 C.ar 1 UNK 0.0011 7 C4 0.1280 -0.4050 -1.6400 C.ar 1 UNK 0.0031 8 C5 1.4910 -0.6340 -1.8250 C.ar 1 UNK 0.0369 9 C6 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.1381 10 C7 1.8260 -0.5850 0.5670 C.ar 1 UNK 0.0369 11 C8 0.4620 -0.3560 0.7520 C.ar 1 UNK 0.0031 12 H 5.5160 -0.1840 -0.4070 H 1 UNK 0.0811 @BOND 1 1 2 1 2 2 3 2 3 3 6 1 4 4 9 1 5 4 5 1 6 5 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF01981_H_1 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5140 0.0890 -1.3890 O.3 1 UNK -0.3539 2 C 0.4450 0.1400 0.0460 C.3 1 UNK 0.1407 3 C1 -0.7930 -0.6340 0.4530 C.3 1 UNK 0.1444 4 O1 -0.3830 -1.9990 0.6580 O.3 1 UNK -0.3539 5 C2 1.0460 -2.0780 0.5430 C.3 1 UNK 0.1404 6 C3 1.5530 -0.6600 0.6870 C.3 1 UNK 0.0371 7 C4 -1.6850 -0.5270 -0.7580 C.3 1 UNK 0.0641 8 C5 -0.6900 -0.5050 -1.9010 C.3 1 UNK 0.1447 9 H 2.5320 -0.5200 0.2050 H 1 UNK 0.0365 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 2 6 1 5 3 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 9 1 10 7 8 1 @MOLECULE FDBF01983_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0750 0.8240 0.5260 C.ar 1 UNK 0.0416 2 C1 -0.7360 -0.4170 0.6090 C.ar 1 UNK 0.1880 3 C2 -2.0940 -0.5270 0.3110 C.ar 1 UNK -0.0058 4 C3 -2.8170 0.6010 -0.0750 C.ar 1 UNK 0.0014 5 C4 -2.1820 1.8400 -0.1640 C.ar 1 UNK 0.0794 6 C5 -0.8240 1.9500 0.1340 C.ar 1 UNK 0.0098 7 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.2406 8 C6 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.3877 9 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.2406 10 O2 -0.0270 -1.5190 0.9880 O.3 1 UNK -0.2872 11 H -2.6100 -1.4960 0.3750 H 1 UNK 0.0662 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 8 1 9 5 6 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF01983_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0750 0.8240 0.5260 C.ar 1 UNK 0.0368 2 C1 -0.7360 -0.4170 0.6090 C.ar 1 UNK 0.1337 3 C2 -2.0940 -0.5270 0.3110 C.ar 1 UNK 0.0368 4 C3 -2.8170 0.6010 -0.0750 C.ar 1 UNK 0.0097 5 C4 -2.1820 1.8400 -0.1640 C.ar 1 UNK 0.0800 6 C5 -0.8240 1.9500 0.1340 C.ar 1 UNK 0.0097 7 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.2406 8 C6 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.3878 9 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.2406 10 O2 -0.0270 -1.5190 0.9880 O.3 1 UNK -0.5055 11 H 0.8300 -1.8130 0.3640 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF01984_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0750 0.8240 0.5260 C.ar 1 UNK 0.0650 2 C1 -0.7360 -0.4170 0.6090 C.ar 1 UNK 0.0078 3 C2 -2.0940 -0.5270 0.3110 C.ar 1 UNK -0.0436 4 C3 -2.8170 0.6010 -0.0750 C.ar 1 UNK -0.0017 5 C4 -2.1820 1.8400 -0.1640 C.ar 1 UNK 0.0805 6 C5 -0.8240 1.9500 0.1340 C.ar 1 UNK 0.0226 7 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.2406 8 C6 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.3878 9 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.2406 10 C7 2.0920 2.0510 0.3710 C.3 1 UNK 0.1355 11 N 1.2740 0.9500 0.8190 N.pl3 1 UNK -0.2357 12 H -2.6100 -1.4960 0.3750 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 3 12 1 7 4 5 ar 8 5 8 1 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF01984_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0750 0.8240 0.5260 C.ar 1 UNK 0.0578 2 C1 -0.7360 -0.4170 0.6090 C.ar 1 UNK -0.0301 3 C2 -2.0940 -0.5270 0.3110 C.ar 1 UNK -0.0069 4 C3 -2.8170 0.6010 -0.0750 C.ar 1 UNK 0.0060 5 C4 -2.1820 1.8400 -0.1640 C.ar 1 UNK 0.0810 6 C5 -0.8240 1.9500 0.1340 C.ar 1 UNK 0.0220 7 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.2406 8 C6 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.3878 9 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.2406 10 C7 2.0920 2.0510 0.3710 C.3 1 UNK 0.1354 11 N 1.2740 0.9500 0.8190 N.pl3 1 UNK -0.2363 12 H -0.1640 -1.3050 0.9150 H 1 UNK 0.0643 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 4 5 ar 8 5 8 1 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF01984_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0750 0.8240 0.5260 C.ar 1 UNK 0.0651 2 C1 -0.7360 -0.4170 0.6090 C.ar 1 UNK 0.0161 3 C2 -2.0940 -0.5270 0.3110 C.ar 1 UNK 0.0015 4 C3 -2.8170 0.6010 -0.0750 C.ar 1 UNK 0.0067 5 C4 -2.1820 1.8400 -0.1640 C.ar 1 UNK 0.0810 6 C5 -0.8240 1.9500 0.1340 C.ar 1 UNK 0.0226 7 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.2406 8 C6 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.3878 9 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.2406 10 C7 2.0920 2.0510 0.3710 C.3 1 UNK 0.0866 11 N 1.2740 0.9500 0.8190 N.pl3 1 UNK -0.2422 12 H 3.1610 1.7980 0.4470 H 1 UNK 0.0557 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 10 12 1 12 10 11 1 @MOLECULE FDBF01985_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0510 -1.8880 0.2030 C.ar 1 UNK 0.1453 2 C1 0.9100 -1.9020 -1.1730 C.ar 1 UNK 0.0375 3 C2 1.9970 -2.2750 -1.9650 C.ar 1 UNK 0.0031 4 C3 3.2060 -2.6290 -1.3670 C.ar 1 UNK 0.0002 5 C4 3.3290 -2.6100 0.0220 C.ar 1 UNK 0.0031 6 C5 2.2430 -2.2360 0.8140 C.ar 1 UNK 0.0375 7 C6 -0.0750 0.8240 0.5260 C.ar 1 UNK 0.0371 8 C7 -0.7360 -0.4170 0.6090 C.ar 1 UNK 0.1375 9 C8 -2.0940 -0.5270 0.3110 C.ar 1 UNK -0.0102 10 C9 -2.8170 0.6010 -0.0750 C.ar 1 UNK 0.0012 11 C10 -2.1820 1.8400 -0.1640 C.ar 1 UNK 0.0794 12 C11 -0.8240 1.9500 0.1340 C.ar 1 UNK 0.0097 13 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.2406 14 C12 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.3877 15 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.2406 16 O2 -0.0270 -1.5190 0.9880 O.3 1 UNK -0.4541 17 H -2.6100 -1.4960 0.3750 H 1 UNK 0.0661 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 8 16 1 12 9 10 ar 13 9 17 1 14 10 11 ar 15 11 14 1 16 11 12 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF01986_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0750 0.8240 0.5260 C.ar 1 UNK 0.0649 2 C1 -0.7360 -0.4170 0.6090 C.ar 1 UNK 0.0078 3 C2 -2.0940 -0.5270 0.3110 C.ar 1 UNK -0.0436 4 C3 -2.8170 0.6010 -0.0750 C.ar 1 UNK -0.0017 5 C4 -2.1820 1.8400 -0.1640 C.ar 1 UNK 0.0805 6 C5 -0.8240 1.9500 0.1340 C.ar 1 UNK 0.0226 7 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.2406 8 C6 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.3878 9 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.2406 10 C7 3.5750 1.7010 0.4760 C.3 1 UNK 0.0251 11 C8 2.0920 2.0510 0.3710 C.3 1 UNK 0.1123 12 N 1.2740 0.9500 0.8190 N.pl3 1 UNK -0.2376 13 H -2.6100 -1.4960 0.3750 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 5 8 1 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 13 11 12 1 @MOLECULE FDBF01986_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0750 0.8240 0.5260 C.ar 1 UNK 0.0577 2 C1 -0.7360 -0.4170 0.6090 C.ar 1 UNK -0.0301 3 C2 -2.0940 -0.5270 0.3110 C.ar 1 UNK -0.0069 4 C3 -2.8170 0.6010 -0.0750 C.ar 1 UNK 0.0060 5 C4 -2.1820 1.8400 -0.1640 C.ar 1 UNK 0.0810 6 C5 -0.8240 1.9500 0.1340 C.ar 1 UNK 0.0220 7 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.2406 8 C6 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.3878 9 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.2406 10 C7 3.5750 1.7010 0.4760 C.3 1 UNK 0.0251 11 C8 2.0920 2.0510 0.3710 C.3 1 UNK 0.1122 12 N 1.2740 0.9500 0.8190 N.pl3 1 UNK -0.2382 13 H -0.1640 -1.3050 0.9150 H 1 UNK 0.0643 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 4 5 ar 8 5 8 1 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 13 11 12 1 @MOLECULE FDBF01986_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0750 0.8240 0.5260 C.ar 1 UNK 0.0655 2 C1 -0.7360 -0.4170 0.6090 C.ar 1 UNK 0.0161 3 C2 -2.0940 -0.5270 0.3110 C.ar 1 UNK 0.0015 4 C3 -2.8170 0.6010 -0.0750 C.ar 1 UNK 0.0067 5 C4 -2.1820 1.8400 -0.1640 C.ar 1 UNK 0.0810 6 C5 -0.8240 1.9500 0.1340 C.ar 1 UNK 0.0227 7 O -2.1680 4.1410 -0.6000 O.co2 1 UNK -0.2406 8 C6 -2.9360 3.0170 -0.5660 C.2 1 UNK 0.3878 9 O1 -4.1380 3.0340 -0.8520 O.co2 1 UNK -0.2406 10 C7 3.5750 1.7010 0.4760 C.3 1 UNK -0.0030 11 C8 2.0920 2.0510 0.3710 C.3 1 UNK 0.1077 12 N 1.2740 0.9500 0.8190 N.pl3 1 UNK -0.2379 13 H 4.2290 2.5320 0.1730 H 1 UNK 0.0330 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 10 13 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF01987_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.1058 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.0630 3 N 2.7020 0.0310 -0.1700 N.3 1 UNK -0.2213 4 Cl 4.4010 -3.5940 -0.6980 Cl 1 UNK -0.1121 5 C2 3.7460 -2.1620 0.1340 C.3 1 UNK 0.1136 6 H 3.2390 1.9680 -0.8150 H 1 UNK 0.0510 @BOND 1 1 3 1 2 1 5 1 3 2 6 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF01987_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.0863 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.0859 3 N 2.7020 0.0310 -0.1700 N.3 1 UNK -0.2953 4 Cl 4.4010 -3.5940 -0.6980 Cl 1 UNK -0.1122 5 C2 3.7460 -2.1620 0.1340 C.3 1 UNK 0.1119 6 H 1.6850 0.0070 0.2470 H 1 UNK 0.1233 @BOND 1 1 3 1 2 1 5 1 3 2 3 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF01987_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0010 -0.2360 -0.2540 N.3 1 UNK -0.2744 2 C -0.0050 -1.5700 0.3460 C.3 1 UNK 0.0894 3 C1 1.2020 0.4980 0.1420 C.3 1 UNK 0.0896 4 C2 -1.2000 0.5030 0.1330 C.3 1 UNK 0.0460 5 Cl 3.9110 0.6410 0.1520 Cl 1 UNK -0.1122 6 C3 2.4430 -0.2360 -0.3430 C.3 1 UNK 0.1121 7 H -2.0990 -0.0430 -0.1900 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 3 6 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF01987_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0630 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.1058 3 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1121 4 C2 -2.3740 2.5730 1.3180 C.3 1 UNK 0.1136 5 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2213 6 H -1.4950 -0.8540 -0.7490 H 1 UNK 0.0510 @BOND 1 1 6 1 2 1 5 1 3 2 5 1 4 2 4 1 5 3 4 1 @MOLECULE FDBF01987_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0859 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0863 3 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1122 4 C2 -2.3740 2.5730 1.3180 C.3 1 UNK 0.1119 5 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2953 6 H -0.4340 1.9840 -0.4060 H 1 UNK 0.1233 @BOND 1 1 5 1 2 2 5 1 3 2 4 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF01988_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.3610 3.9870 0.8100 N.3 1 UNK -0.2740 2 C 5.8140 3.7170 -0.5320 C.3 1 UNK 0.0592 3 C1 5.3030 2.2650 -0.6760 C.3 1 UNK 0.0376 4 C2 5.5320 1.4500 0.6140 C.3 1 UNK 0.0977 5 C3 6.9970 1.5740 1.0770 C.3 1 UNK 0.0376 6 C4 7.4470 3.0510 1.1550 C.3 1 UNK 0.0592 7 C5 8.6200 3.2800 0.1800 C.3 1 UNK 0.0161 8 C6 8.1480 3.0810 -1.2760 C.3 1 UNK 0.0028 9 C7 6.9230 3.9720 -1.5730 C.3 1 UNK 0.0161 10 C8 5.3180 4.0540 1.8460 C.3 1 UNK 0.0896 11 O 2.9980 0.4810 0.3580 O.2 1 UNK -0.2778 12 C9 3.9200 -0.3140 0.2710 C.2 1 UNK 0.2194 13 N1 5.2120 0.0530 0.3840 N.am 1 UNK -0.2104 14 H 3.6860 -1.3740 0.0930 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 2 9 1 5 2 3 1 6 3 4 1 7 4 13 1 8 4 5 1 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 2 14 12 14 1 15 12 13 am @MOLECULE FDBF01989_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.9990 2.5260 -0.0270 N.3 1 UNK -0.2728 2 C 3.4420 2.2490 -0.1740 C.3 1 UNK 0.0572 3 C1 4.2500 3.1880 0.7450 C.3 1 UNK 0.0160 4 C2 3.9410 4.6570 0.3980 C.3 1 UNK 0.0028 5 C3 2.4250 4.9000 0.5230 C.3 1 UNK 0.0174 6 C4 1.6820 3.9150 -0.4000 C.3 1 UNK 0.0721 7 C5 1.1910 1.6420 -0.8800 C.3 1 UNK 0.0896 8 C6 3.7660 0.7990 0.2350 C.3 1 UNK 0.0114 9 C7 3.5680 -0.1460 -0.9650 C.3 1 UNK -0.0250 10 H 3.6270 -1.1900 -0.6250 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 6 1 3 1 2 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF01989_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.3610 3.9870 0.8100 N.3 1 UNK -0.2741 2 C 5.8140 3.7170 -0.5320 C.3 1 UNK 0.0572 3 C1 5.3030 2.2650 -0.6760 C.3 1 UNK 0.0118 4 C2 5.5320 1.4500 0.6140 C.3 1 UNK -0.0198 5 C3 6.9970 1.5740 1.0770 C.3 1 UNK 0.0118 6 C4 7.4470 3.0510 1.1550 C.3 1 UNK 0.0572 7 C5 8.6200 3.2800 0.1800 C.3 1 UNK 0.0160 8 C6 8.1480 3.0810 -1.2760 C.3 1 UNK 0.0028 9 C7 6.9230 3.9720 -1.5730 C.3 1 UNK 0.0160 10 C8 5.3180 4.0540 1.8460 C.3 1 UNK 0.0896 11 H 5.2890 0.3920 0.4400 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 6 1 3 1 10 1 4 2 9 1 5 2 3 1 6 3 4 1 7 4 11 1 8 4 5 1 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 @MOLECULE FDBF01990_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.5310 -2.7400 -0.0870 N.ar 1 UNK -0.1777 2 N1 3.8990 -3.8990 -0.2980 N.ar 1 UNK -0.2494 3 C 2.5690 -3.6950 -0.3240 C.ar 1 UNK 0.0788 4 C1 2.3400 -2.3430 -0.1190 C.ar 1 UNK 0.0287 5 C2 3.5990 -1.7690 0.0260 C.ar 1 UNK 0.0578 6 C3 1.0560 -1.7980 -0.0890 C.ar 1 UNK 0.0024 7 C4 -0.0060 -2.6890 -0.2770 C.ar 1 UNK 0.0001 8 C5 0.2180 -4.0570 -0.4840 C.ar 1 UNK 0.0015 9 C6 1.5130 -4.5880 -0.5120 C.ar 1 UNK 0.0188 10 C7 4.5480 -5.1650 -0.4700 C.3 1 UNK 0.1537 11 H 3.8330 -0.7090 0.2050 H 1 UNK 0.0854 @BOND 1 1 2 ar 2 1 5 ar 3 2 10 1 4 2 3 ar 5 3 9 ar 6 3 4 ar 7 4 6 ar 8 4 5 ar 9 5 11 1 10 6 7 ar 11 7 8 ar 12 8 9 ar @MOLECULE FDBF01990_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2551 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1680 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.1216 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0382 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0790 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0188 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0001 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0031 10 C7 2.2310 0.2230 1.6010 C.3 1 UNK 0.1020 11 H 2.5650 1.0060 0.9040 H 1 UNK 0.0589 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF01990_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2459 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1317 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2399 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0717 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0825 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0189 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0062 10 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4910 11 C7 2.2310 0.2230 1.6010 C.3 1 UNK 0.1538 12 H -2.6040 -0.1320 1.1680 H 1 UNK 0.2938 @BOND 1 1 5 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 12 1 @MOLECULE FDBF01991_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6860 -1.6070 0.2610 C.2 1 UNK -0.0497 2 C1 0.6860 -1.6070 -0.2610 C.2 1 UNK -0.0132 3 C2 1.2470 -2.6650 -0.8860 C.2 1 UNK -0.0264 4 C3 2.6420 -2.7760 -1.4180 C.3 1 UNK 0.0307 5 C4 -1.2480 -2.6650 0.8860 C.2 1 UNK -0.0341 6 C5 -2.6430 -2.7750 1.4180 C.3 1 UNK 0.0300 7 H -1.3240 -0.7220 0.1240 H 1 UNK 0.0627 @BOND 1 1 2 1 2 1 7 1 3 1 5 2 4 2 3 2 5 3 4 1 6 5 6 1 @MOLECULE FDBF01992_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0620 -2.6040 0.3560 C.3 1 UNK 0.0211 2 O 3.2500 -0.4190 0.9030 O.3 1 UNK -0.4744 3 C1 2.9010 -1.6270 0.2400 C.3 1 UNK 0.2010 4 N 4.8800 1.6680 -0.0610 N.pl3 1 UNK -0.1249 5 C2 3.4720 1.7780 -0.0530 C.ar 1 UNK 0.1229 6 C3 2.6810 0.7340 0.4270 C.ar 1 UNK 0.1551 7 C4 1.2910 0.8550 0.4280 C.ar 1 UNK 0.0383 8 C5 0.6930 2.0200 -0.0520 C.ar 1 UNK 0.0032 9 C6 1.4830 3.0630 -0.5330 C.ar 1 UNK 0.0016 10 C7 2.8730 2.9420 -0.5330 C.ar 1 UNK 0.0211 11 H 3.8450 -3.5550 -0.1530 H 1 UNK 0.0350 @BOND 1 1 11 1 2 1 3 1 3 2 3 1 4 2 6 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF01992_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0620 -2.6040 0.3560 C.3 1 UNK 0.0512 2 O 3.2500 -0.4190 0.9030 O.3 1 UNK -0.4741 3 C1 2.9010 -1.6270 0.2400 C.3 1 UNK 0.2056 4 N 4.8800 1.6680 -0.0610 N.pl3 1 UNK -0.1249 5 C2 3.4720 1.7780 -0.0530 C.ar 1 UNK 0.1228 6 C3 2.6810 0.7340 0.4270 C.ar 1 UNK 0.1545 7 C4 1.2910 0.8550 0.4280 C.ar 1 UNK 0.0300 8 C5 0.6930 2.0200 -0.0520 C.ar 1 UNK -0.0420 9 C6 1.4830 3.0630 -0.5330 C.ar 1 UNK -0.0067 10 C7 2.8730 2.9420 -0.5330 C.ar 1 UNK 0.0205 11 H -0.4030 2.1150 -0.0520 H 1 UNK 0.0631 @BOND 1 1 3 1 2 2 3 1 3 2 6 1 4 4 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar @MOLECULE FDBF01993_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6300 -17.9680 -0.0970 C.3 1 UNK 0.0018 2 C1 15.8890 -17.0810 -0.1190 C.3 1 UNK 0.0001 3 C2 14.1750 -18.1680 1.3600 C.3 1 UNK 0.0001 4 C3 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2195 5 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2778 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2088 7 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0234 8 C5 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1148 9 H 9.1030 -17.4020 -0.3680 H 1 UNK 0.1269 @BOND 1 1 7 1 2 1 2 1 3 1 3 1 4 4 6 am 5 4 9 1 6 4 5 2 7 6 8 1 8 7 8 1 @MOLECULE FDBF01993_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6300 -17.9680 -0.0970 C.3 1 UNK 0.0014 2 C1 15.8890 -17.0810 -0.1190 C.3 1 UNK 0.0000 3 C2 14.1750 -18.1680 1.3600 C.3 1 UNK 0.0000 4 C3 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.3198 5 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2633 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2038 7 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0174 8 C5 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0741 9 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0544 @BOND 1 1 7 1 2 1 2 1 3 1 3 1 4 4 6 am 5 4 5 2 6 6 8 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF01993_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6300 -17.9680 -0.0970 C.3 1 UNK 0.0018 2 C1 14.1750 -18.1680 1.3600 C.3 1 UNK 0.0001 3 C2 15.8890 -17.0810 -0.1190 C.3 1 UNK 0.0001 4 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0234 5 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1148 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2088 7 C5 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2195 8 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2778 9 H 9.1030 -17.4020 -0.3680 H 1 UNK 0.1269 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 4 5 1 5 5 6 1 6 6 7 am 7 7 9 1 8 7 8 2 @MOLECULE FDBF01993_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1790 -4.9580 0.0100 C.3 1 UNK -0.0263 2 C1 4.0040 -5.4430 1.2160 C.3 1 UNK -0.0027 3 C2 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0231 4 C3 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1156 5 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.1978 6 C4 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.3201 7 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2633 8 H 3.6120 -4.0260 -0.3820 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 am 7 6 7 2 @MOLECULE FDBF01993_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1790 -4.9580 0.0100 C.3 1 UNK 0.0001 2 C1 4.0040 -5.4430 1.2160 C.3 1 UNK 0.0018 3 C2 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0234 4 C3 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1148 5 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2088 6 C4 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2195 7 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2778 8 H 5.2370 -10.9840 -0.0090 H 1 UNK 0.1269 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 am 6 6 7 2 7 6 8 1 @MOLECULE FDBF01993_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8480 -1.3970 2.7760 C.3 1 UNK 0.0014 2 C1 4.4680 0.0000 2.8230 C.3 1 UNK 0.0000 3 C2 4.8560 -2.4250 3.2980 C.3 1 UNK 0.0000 4 C3 3.3940 -1.7920 1.3550 C.3 1 UNK 0.0174 5 C4 2.3960 -0.8240 0.6880 C.3 1 UNK 0.0741 6 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2633 7 C5 0.4470 0.4370 1.5710 C.2 1 UNK 0.3198 8 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2038 9 H 2.1310 -1.0990 -0.3440 H 1 UNK 0.0544 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 5 1 5 5 9 1 6 5 8 1 7 6 7 2 8 7 8 am @MOLECULE FDBF01993_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0741 2 C1 8.2490 2.9180 -1.9550 C.3 1 UNK 0.0174 3 C2 6.9430 3.7090 -1.7540 C.3 1 UNK 0.0014 4 C3 6.2770 3.9550 -3.1210 C.3 1 UNK 0.0000 5 O 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2633 6 C4 8.9130 0.2770 -0.5900 C.2 1 UNK 0.3198 7 N 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2038 8 H 9.6220 3.5150 -0.3770 H 1 UNK 0.0544 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 2 3 1 5 3 4 1 6 5 6 2 7 6 7 am @MOLECULE FDBF01993_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5160 -1.5370 -1.0580 C.3 1 UNK 0.1153 2 C1 -2.7450 -2.4220 -1.3430 C.3 1 UNK 0.0192 3 O -1.4690 0.7040 0.7720 O.2 1 UNK -0.2633 4 C2 -1.7540 0.8560 -0.4130 C.2 1 UNK 0.3201 5 N -1.8030 -0.1530 -1.3620 N.am 1 UNK -0.1978 6 C3 -3.9990 -2.0350 -0.5400 C.3 1 UNK -0.0207 7 C4 -5.1620 -2.9750 -0.8570 C.3 1 UNK -0.0045 8 H -3.7930 -2.0780 0.5400 H 1 UNK 0.0316 @BOND 1 1 5 1 2 1 2 1 3 2 6 1 4 3 4 2 5 4 5 am 6 6 7 1 7 6 8 1 @MOLECULE FDBF01994_H_10 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5390 2.6910 -1.8160 C.3 1 UNK -0.0025 2 C1 7.6210 3.7770 -1.9650 C.3 1 UNK -0.0003 3 C2 6.1940 2.4890 -0.3270 C.3 1 UNK -0.0006 4 C3 4.9780 1.5520 -0.1700 C.3 1 UNK 0.1109 5 O 3.3860 2.9420 1.5650 O.2 1 UNK -0.2733 6 C4 3.0680 2.9070 0.3870 C.2 1 UNK 0.2419 7 N 3.7690 2.2550 -0.5590 N.am 1 UNK -0.2057 8 C5 1.8270 3.6160 -0.0690 C.3 1 UNK 0.0964 9 H 7.0640 2.1110 0.2290 H 1 UNK 0.0333 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 9 1 5 4 7 1 6 5 6 2 7 6 7 am 8 6 8 1 @MOLECULE FDBF01994_H_11 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0174 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2115 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2415 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0736 6 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0964 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0014 8 C5 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0000 9 H 11.9750 -5.0970 0.4060 H 1 UNK 0.0544 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 6 1 6 3 4 2 7 5 9 1 8 7 8 1 @MOLECULE FDBF01994_H_12 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0234 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2057 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2371 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2737 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.1151 6 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0609 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0018 8 C5 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0001 9 H 7.9900 -4.1560 1.6700 H 1 UNK 0.0410 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 6 1 6 3 4 2 7 6 9 1 8 7 8 1 @MOLECULE FDBF01994_H_13 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5160 -1.5370 -1.0580 C.3 1 UNK 0.1148 2 C1 -2.7450 -2.4220 -1.3430 C.3 1 UNK 0.0192 3 O -1.4690 0.7040 0.7720 O.2 1 UNK -0.2733 4 C2 -1.7540 0.8560 -0.4130 C.2 1 UNK 0.2419 5 N -1.8030 -0.1530 -1.3620 N.am 1 UNK -0.2054 6 C3 -2.1040 2.2050 -1.0160 C.3 1 UNK 0.0964 7 C4 -3.9990 -2.0350 -0.5400 C.3 1 UNK -0.0207 8 C5 -5.1620 -2.9750 -0.8570 C.3 1 UNK -0.0045 9 H -3.7930 -2.0780 0.5400 H 1 UNK 0.0316 @BOND 1 1 5 1 2 1 2 1 3 2 7 1 4 3 4 2 5 4 5 am 6 4 6 1 7 7 8 1 8 7 9 1 @MOLECULE FDBF01994_H_14 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1320 4.8320 0.6980 C.3 1 UNK 0.0014 2 C1 2.1500 6.3140 0.2310 C.3 1 UNK 0.0000 3 C2 3.4790 4.1550 0.3220 C.3 1 UNK 0.0000 4 C3 0.9430 4.0210 0.1030 C.3 1 UNK 0.0174 5 C4 -0.4290 4.7020 0.3290 C.3 1 UNK 0.0736 6 C5 -2.6040 4.1860 -0.1290 C.2 1 UNK 0.2415 7 N -1.4830 3.7070 0.2540 N.am 1 UNK -0.2115 8 O -2.8180 5.4610 -0.4730 O.2 1 UNK -0.2733 9 C6 -3.7800 3.2360 -0.2010 C.3 1 UNK 0.0964 10 H -0.5030 5.4860 -0.4380 H 1 UNK 0.0544 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 5 1 5 5 10 1 6 5 7 1 7 6 8 2 8 6 9 1 9 6 7 am @MOLECULE FDBF01994_H_15 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1320 4.8320 0.6980 C.3 1 UNK 0.0018 2 C1 2.1500 6.3140 0.2310 C.3 1 UNK 0.0001 3 C2 3.4790 4.1550 0.3220 C.3 1 UNK 0.0001 4 C3 0.9430 4.0210 0.1030 C.3 1 UNK 0.0234 5 C4 -0.4290 4.7020 0.3290 C.3 1 UNK 0.1151 6 C5 -2.6040 4.1860 -0.1290 C.2 1 UNK 0.2371 7 N -1.4830 3.7070 0.2540 N.am 1 UNK -0.2057 8 O -2.8180 5.4610 -0.4730 O.2 1 UNK -0.2737 9 C6 -3.7800 3.2360 -0.2010 C.3 1 UNK 0.0609 10 H -4.7220 3.8020 -0.1370 H 1 UNK 0.0410 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 5 1 5 5 7 1 6 6 8 2 7 6 9 1 8 6 7 am 9 9 10 1 @MOLECULE FDBF01994_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6300 -17.9680 -0.0970 C.3 1 UNK 0.0018 2 C1 15.8890 -17.0810 -0.1190 C.3 1 UNK 0.0001 3 C2 14.1750 -18.1680 1.3600 C.3 1 UNK 0.0001 4 C3 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2371 5 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2057 7 C4 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0609 8 C5 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0234 9 C6 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1151 10 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0410 @BOND 1 1 8 1 2 1 2 1 3 1 3 1 4 4 6 am 5 4 7 1 6 4 5 2 7 6 9 1 8 7 10 1 9 8 9 1 @MOLECULE FDBF01994_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6300 -17.9680 -0.0970 C.3 1 UNK 0.0014 2 C1 15.8890 -17.0810 -0.1190 C.3 1 UNK 0.0000 3 C2 14.1750 -18.1680 1.3600 C.3 1 UNK 0.0000 4 C3 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2415 5 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2733 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2115 7 C4 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0964 8 C5 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0174 9 C6 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0736 10 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0544 @BOND 1 1 8 1 2 1 2 1 3 1 3 1 4 4 6 am 5 4 7 1 6 4 5 2 7 6 9 1 8 8 9 1 9 9 10 1 @MOLECULE FDBF01994_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6300 -17.9680 -0.0970 C.3 1 UNK 0.0018 2 C1 14.1750 -18.1680 1.3600 C.3 1 UNK 0.0001 3 C2 15.8890 -17.0810 -0.1190 C.3 1 UNK 0.0001 4 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0234 5 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1151 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2057 7 C5 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2371 8 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 9 C6 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0609 10 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0410 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 4 5 1 5 5 6 1 6 6 7 am 7 7 9 1 8 7 8 2 9 9 10 1 @MOLECULE FDBF01994_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.6300 -17.9680 -0.0970 C.3 1 UNK 0.0018 2 C1 14.1750 -18.1680 1.3600 C.3 1 UNK 0.0001 3 C2 15.8890 -17.0810 -0.1190 C.3 1 UNK 0.0001 4 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0234 5 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1151 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2057 7 C5 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2371 8 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 9 C6 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0609 10 H 8.9230 -16.4760 0.5250 H 1 UNK 0.0410 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 4 5 1 5 5 6 1 6 6 7 am 7 7 9 1 8 7 8 2 9 9 10 1 @MOLECULE FDBF01994_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1790 -4.9580 0.0100 C.3 1 UNK -0.0263 2 C1 4.0040 -5.4430 1.2160 C.3 1 UNK -0.0027 3 C2 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0231 4 C3 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1151 5 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2054 6 C4 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2419 7 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2733 8 C5 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0964 9 H 3.6120 -4.0260 -0.3820 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 am 7 6 7 2 8 6 8 1 @MOLECULE FDBF01994_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1790 -4.9580 0.0100 C.3 1 UNK 0.0001 2 C1 4.0040 -5.4430 1.2160 C.3 1 UNK 0.0018 3 C2 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0234 4 C3 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1151 5 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2057 6 C4 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2371 7 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2737 8 C5 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0609 9 H 5.8230 -11.4350 1.0830 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 am 6 6 7 2 7 6 8 1 8 8 9 1 @MOLECULE FDBF01994_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1790 -4.9580 0.0100 C.3 1 UNK 0.0001 2 C1 4.0040 -5.4430 1.2160 C.3 1 UNK 0.0018 3 C2 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0234 4 C3 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1151 5 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2057 6 C4 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2371 7 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2737 8 C5 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0609 9 H 5.5840 -12.1110 -0.6340 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 am 6 6 7 2 7 6 8 1 8 8 9 1 @MOLECULE FDBF01994_H_8 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8480 -1.3970 2.7760 C.3 1 UNK 0.0018 2 C1 4.4680 0.0000 2.8230 C.3 1 UNK 0.0001 3 C2 4.8560 -2.4250 3.2980 C.3 1 UNK 0.0001 4 C3 -0.7480 0.2640 2.4890 C.3 1 UNK 0.0609 5 C4 3.3940 -1.7920 1.3550 C.3 1 UNK 0.0234 6 C5 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1151 7 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2737 8 C6 0.4470 0.4370 1.5710 C.2 1 UNK 0.2371 9 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2057 10 H -1.7130 0.4140 1.9830 H 1 UNK 0.0410 @BOND 1 1 5 1 2 1 2 1 3 1 3 1 4 4 8 1 5 4 10 1 6 5 6 1 7 6 9 1 8 7 8 2 9 8 9 am @MOLECULE FDBF01994_H_9 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8480 -1.3970 2.7760 C.3 1 UNK 0.0014 2 C1 4.4680 0.0000 2.8230 C.3 1 UNK 0.0000 3 C2 4.8560 -2.4250 3.2980 C.3 1 UNK 0.0000 4 C3 -0.7480 0.2640 2.4890 C.3 1 UNK 0.0964 5 C4 3.3940 -1.7920 1.3550 C.3 1 UNK 0.0174 6 C5 2.3960 -0.8240 0.6880 C.3 1 UNK 0.0736 7 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2733 8 C6 0.4470 0.4370 1.5710 C.2 1 UNK 0.2415 9 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2115 10 H 2.1310 -1.0990 -0.3440 H 1 UNK 0.0544 @BOND 1 1 5 1 2 1 2 1 3 1 3 1 4 4 8 1 5 5 6 1 6 6 10 1 7 6 9 1 8 7 8 2 9 8 9 am @MOLECULE FDBF01995_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6010 2.8850 0.5780 O.3 1 UNK -0.4444 2 C -1.0350 1.6880 1.0660 C.2 1 UNK 0.3166 3 O1 -1.5590 1.4950 2.1550 O.2 1 UNK -0.2501 4 C1 -0.7890 4.0080 1.4440 C.3 1 UNK 0.2556 5 N 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2974 6 C2 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0691 7 C3 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0282 8 C4 -0.7750 0.6070 0.0530 C.3 1 UNK 0.1018 9 C5 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0282 10 C6 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0691 11 H 3.1710 0.5830 -0.3540 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 4 1 3 2 8 1 4 2 3 2 5 5 10 1 6 5 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF01995_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6010 2.8850 0.5780 O.3 1 UNK -0.4446 2 C -1.0350 1.6880 1.0660 C.2 1 UNK 0.3124 3 O1 -1.5590 1.4950 2.1550 O.2 1 UNK -0.2505 4 C1 -0.7890 4.0080 1.4440 C.3 1 UNK 0.2556 5 N 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2180 6 C2 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0889 7 C3 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0254 8 C4 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0738 9 C5 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0254 10 C6 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0889 11 H -1.7930 0.2530 -0.1710 H 1 UNK 0.0426 @BOND 1 1 2 1 2 1 4 1 3 2 8 1 4 2 3 2 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF01997_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5240 0.6620 -0.3160 C.3 1 UNK 0.0459 2 O -0.6010 2.8850 0.5780 O.3 1 UNK -0.4444 3 C1 -1.0350 1.6880 1.0660 C.2 1 UNK 0.3166 4 O1 -1.5590 1.4950 2.1550 O.2 1 UNK -0.2501 5 C2 -0.7890 4.0080 1.4440 C.3 1 UNK 0.2556 6 N 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2766 7 C3 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0724 8 C4 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0284 9 C5 -0.7750 0.6070 0.0530 C.3 1 UNK 0.1018 10 C6 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0284 11 C7 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0724 12 H 4.1230 -0.2600 -0.3170 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 12 1 3 2 3 1 4 2 5 1 5 3 9 1 6 3 4 2 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF01997_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5240 0.6620 -0.3160 C.3 1 UNK 0.0896 2 O -0.6010 2.8850 0.5780 O.3 1 UNK -0.4446 3 C1 -1.0350 1.6880 1.0660 C.2 1 UNK 0.3124 4 O1 -1.5590 1.4950 2.1550 O.2 1 UNK -0.2505 5 C2 -0.7890 4.0080 1.4440 C.3 1 UNK 0.2556 6 N 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2715 7 C3 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0724 8 C4 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0239 9 C5 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0737 10 C6 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0239 11 C7 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0724 12 H -1.7930 0.2530 -0.1710 H 1 UNK 0.0426 @BOND 1 1 6 1 2 2 3 1 3 2 5 1 4 3 9 1 5 3 4 2 6 6 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF01997_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5240 0.6620 -0.3160 C.3 1 UNK 0.0675 2 C1 4.3560 -0.6170 -0.3170 C.3 1 UNK -0.0090 3 O -0.6010 2.8850 0.5780 O.3 1 UNK -0.4444 4 C2 -1.0350 1.6880 1.0660 C.2 1 UNK 0.3166 5 O1 -1.5590 1.4950 2.1550 O.2 1 UNK -0.2501 6 C3 -0.7890 4.0080 1.4440 C.3 1 UNK 0.2556 7 N 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2730 8 C4 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0726 9 C5 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0285 10 C6 -0.7750 0.6070 0.0530 C.3 1 UNK 0.1018 11 C7 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0285 12 C8 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0726 13 H 5.4310 -0.4060 -0.2250 H 1 UNK 0.0327 @BOND 1 1 7 1 2 1 2 1 3 2 13 1 4 3 4 1 5 3 6 1 6 4 10 1 7 4 5 2 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF01997_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5240 0.6620 -0.3160 C.3 1 UNK 0.0721 2 C1 4.3560 -0.6170 -0.3170 C.3 1 UNK 0.0188 3 O -0.6010 2.8850 0.5780 O.3 1 UNK -0.4446 4 C2 -1.0350 1.6880 1.0660 C.2 1 UNK 0.3124 5 O1 -1.5590 1.4950 2.1550 O.2 1 UNK -0.2505 6 C3 -0.7890 4.0080 1.4440 C.3 1 UNK 0.2556 7 N 2.1040 0.3450 -0.4670 N.3 1 UNK -0.2727 8 C4 1.5430 -0.1180 0.8090 C.3 1 UNK 0.0723 9 C5 0.0720 -0.5180 0.6550 C.3 1 UNK 0.0239 10 C6 -0.7750 0.6070 0.0530 C.3 1 UNK 0.0737 11 C7 -0.1090 1.1780 -1.2020 C.3 1 UNK 0.0239 12 C8 1.3690 1.5110 -0.9740 C.3 1 UNK 0.0723 13 H -1.7930 0.2530 -0.1710 H 1 UNK 0.0426 @BOND 1 1 7 1 2 1 2 1 3 3 4 1 4 3 6 1 5 4 10 1 6 4 5 2 7 7 12 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 13 1 13 11 12 1 @MOLECULE FDBF01998_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6670 -0.0540 -0.2580 C.3 1 UNK -0.0249 2 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2181 3 C1 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0884 4 C2 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0146 5 C3 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0199 6 C4 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0887 7 H 3.7050 -0.3980 -0.1380 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 4 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF01998_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6670 -0.0540 -0.2580 C.3 1 UNK -0.0249 2 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2181 3 C1 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0884 4 C2 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0146 5 C3 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0199 6 C4 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0887 7 H 2.4230 -0.1340 -1.3280 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 4 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF01998_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0015 2 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2975 3 C1 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0686 4 C2 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0171 5 C3 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0185 6 C4 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0686 7 H -1.5850 -1.5970 0.4020 H 1 UNK 0.1232 @BOND 1 1 4 1 2 2 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF01998_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0459 2 C1 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0015 3 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2766 4 C2 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0718 5 C3 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0174 6 C4 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0187 7 C5 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0719 8 H -2.4270 -0.7670 0.8700 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 8 1 3 2 5 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01998_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0896 2 C1 2.6670 -0.0540 -0.2580 C.3 1 UNK -0.0249 3 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2715 4 C2 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0718 5 C3 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0132 6 C4 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0184 7 C5 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0722 8 H 2.4230 -0.1340 -1.3280 H 1 UNK 0.0313 @BOND 1 1 3 1 2 2 8 1 3 2 5 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF01998_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9310 -0.1960 -1.3990 C.3 1 UNK -0.0249 2 N -3.6670 -0.3490 1.0660 N.3 1 UNK -0.2715 3 C1 -2.2630 -0.5860 0.7290 C.3 1 UNK 0.0718 4 C2 -2.1210 0.2260 -0.5540 C.3 1 UNK 0.0132 5 C3 -3.4670 0.0410 -1.2580 C.3 1 UNK 0.0184 6 C4 -4.4010 -0.5250 -0.1900 C.3 1 UNK 0.0722 7 C5 -4.1450 -1.2340 2.1180 C.3 1 UNK 0.0896 8 H 0.0180 -0.0460 -0.8630 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 4 1 3 2 6 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF01998_H_7 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2765 2 C 2.4700 -1.1560 0.3030 C.3 1 UNK 0.0354 3 C1 2.7960 0.3380 0.3490 C.3 1 UNK 0.0130 4 C2 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0170 5 C3 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0718 6 C4 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0893 7 C5 4.9470 1.6270 -0.1070 C.3 1 UNK 0.0015 8 H 1.5210 -1.3440 -0.2220 H 1 UNK 0.0484 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 7 1 @MOLECULE FDBF01998_H_8 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9950 0.1910 -0.7230 C.3 1 UNK -0.0249 2 N -3.2440 -1.9850 0.4650 N.3 1 UNK -0.2715 3 C1 -2.4610 -0.9570 -0.2310 C.3 1 UNK 0.0722 4 C2 -3.4510 0.1560 -0.5800 C.3 1 UNK 0.0184 5 C3 -4.7730 -0.3020 0.0330 C.3 1 UNK 0.0132 6 C4 -4.6320 -1.8170 0.0310 C.3 1 UNK 0.0718 7 C5 -2.7520 -3.3360 0.2290 C.3 1 UNK 0.0896 8 H -6.0190 1.2900 -0.7780 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 5 1 3 2 3 1 4 2 6 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF01999_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.6000 2.3520 0.4370 Cl 1 UNK -0.0819 2 C 0.6470 1.0260 -0.1550 C.ar 1 UNK 0.0636 3 C1 1.2720 -0.1210 -0.6110 C.ar 1 UNK -0.0334 4 C2 0.5470 -1.1990 -1.0910 C.ar 1 UNK -0.0042 5 C3 -0.8460 -1.1270 -1.1160 C.ar 1 UNK 0.0424 6 C4 -1.4920 0.0220 -0.6600 C.ar 1 UNK 0.2069 7 C5 -0.7460 1.0990 -0.1800 C.ar 1 UNK 0.1064 8 Cl1 -1.5890 2.5080 0.3790 Cl 1 UNK -0.0780 9 O -2.8550 0.0580 -0.6980 O.3 1 UNK -0.2856 10 H 2.3680 -0.2210 -0.6090 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 6 9 1 9 6 7 ar 10 7 8 1 @MOLECULE FDBF01999_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.6000 2.3520 0.4370 Cl 1 UNK -0.0813 2 C 0.6470 1.0260 -0.1550 C.ar 1 UNK 0.0712 3 C1 1.2720 -0.1210 -0.6110 C.ar 1 UNK 0.0125 4 C2 0.5470 -1.1990 -1.0910 C.ar 1 UNK 0.0040 5 C3 -0.8460 -1.1270 -1.1160 C.ar 1 UNK 0.0375 6 C4 -1.4920 0.0220 -0.6600 C.ar 1 UNK 0.1449 7 C5 -0.7460 1.0990 -0.1800 C.ar 1 UNK 0.1017 8 Cl1 -1.5890 2.5080 0.3790 Cl 1 UNK -0.0782 9 O -2.8550 0.0580 -0.6980 O.3 1 UNK -0.5046 10 H -3.3900 -0.7090 -0.1180 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 1 10 9 10 1 @MOLECULE FDBF02000_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3820 0.1050 -1.5940 O.2 1 UNK -0.2960 2 C 2.7460 -0.2550 -0.6080 C.2 1 UNK 0.1475 3 C1 3.4370 -0.8490 0.5780 C.2 1 UNK 0.0086 4 C2 2.7190 -1.2590 1.6340 C.2 1 UNK -0.0020 5 C3 4.9420 -0.8590 0.5660 C.3 1 UNK 0.0290 6 C4 5.5250 0.4500 1.0800 C.3 1 UNK 0.0051 7 H 1.6510 -0.1550 -0.6110 H 1 UNK 0.1078 @BOND 1 1 2 2 2 2 7 1 3 2 3 1 4 3 5 1 5 3 4 2 6 5 6 1 @MOLECULE FDBF02001_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.6000 2.3520 0.4370 Cl 1 UNK -0.0819 2 C 0.6470 1.0260 -0.1550 C.ar 1 UNK 0.0634 3 C1 1.2720 -0.1210 -0.6110 C.ar 1 UNK -0.0334 4 C2 0.5470 -1.1990 -1.0910 C.ar 1 UNK -0.0043 5 C3 -0.8460 -1.1270 -1.1160 C.ar 1 UNK 0.0372 6 C4 -1.4920 0.0220 -0.6600 C.ar 1 UNK 0.1506 7 C5 -0.7460 1.0990 -0.1800 C.ar 1 UNK 0.1014 8 Cl1 -1.5890 2.5080 0.3790 Cl 1 UNK -0.0782 9 O -2.8550 0.0580 -0.6980 O.3 1 UNK -0.4628 10 C6 -3.5490 -0.9350 0.0530 C.3 1 UNK 0.3186 11 O1 -5.5590 -1.3470 1.1930 O.co2 1 UNK -0.2415 12 C7 -4.8780 -0.3970 0.5030 C.2 1 UNK 0.4084 13 O2 -5.3040 0.7280 0.2890 O.co2 1 UNK -0.2415 14 H 2.3680 -0.2210 -0.6090 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 14 1 6 4 5 ar 7 5 6 ar 8 6 9 1 9 6 7 ar 10 7 8 1 11 9 10 1 12 10 12 1 13 11 12 ar 14 12 13 ar @MOLECULE FDBF02002_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3820 0.1050 -1.5940 O.2 1 UNK -0.2957 2 C 2.7460 -0.2550 -0.6080 C.2 1 UNK 0.1515 3 C1 3.4370 -0.8490 0.5780 C.2 1 UNK 0.0333 4 C2 2.7190 -1.2590 1.6340 C.2 1 UNK 0.0027 5 H 1.6510 -0.1550 -0.6110 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 5 1 3 2 3 1 4 3 4 2 @MOLECULE FDBF02002_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3820 0.1050 -1.5940 O.2 1 UNK -0.2838 2 C 2.7460 -0.2550 -0.6080 C.2 1 UNK 0.2259 3 C1 3.4370 -0.8490 0.5780 C.2 1 UNK -0.0028 4 C2 2.7190 -1.2590 1.6340 C.2 1 UNK -0.0056 5 H 4.5370 -0.8570 0.5690 H 1 UNK 0.0663 @BOND 1 1 2 2 2 2 3 1 3 3 5 1 4 3 4 2 @MOLECULE FDBF02007_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1240 -0.1570 0.9590 C.3 1 UNK -0.0090 2 C1 -1.2390 0.6910 0.3490 C.3 1 UNK 0.0676 3 N -2.5160 -0.0170 0.4310 N.3 1 UNK -0.2725 4 C2 -3.5690 0.7400 -0.2600 C.3 1 UNK 0.0834 5 C3 -4.9020 -0.0160 -0.2290 C.3 1 UNK 0.1193 6 C4 -5.3170 -0.3460 1.2040 C.3 1 UNK 0.0141 7 C5 -4.1830 -1.0560 1.9350 C.3 1 UNK 0.0179 8 C6 -2.8760 -0.2680 1.8330 C.3 1 UNK 0.0721 9 O -6.8860 0.0270 -1.4840 O.co2 1 UNK -0.2456 10 C7 -5.9600 0.8150 -0.8870 C.2 1 UNK 0.3657 11 O1 -5.9920 2.0370 -0.8890 O.co2 1 UNK -0.2456 12 H 0.8460 0.3580 0.8900 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02008_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2390 0.6910 0.3490 C.3 1 UNK 0.0459 2 N -2.5160 -0.0170 0.4310 N.3 1 UNK -0.2762 3 C1 -3.5690 0.7400 -0.2600 C.3 1 UNK 0.0831 4 C2 -4.9020 -0.0160 -0.2290 C.3 1 UNK 0.1193 5 C3 -5.3170 -0.3460 1.2040 C.3 1 UNK 0.0141 6 C4 -4.1830 -1.0560 1.9350 C.3 1 UNK 0.0179 7 C5 -2.8760 -0.2680 1.8330 C.3 1 UNK 0.0718 8 O -6.8860 0.0270 -1.4840 O.co2 1 UNK -0.2456 9 C6 -5.9600 0.8150 -0.8870 C.2 1 UNK 0.3657 10 O1 -5.9920 2.0370 -0.8890 O.co2 1 UNK -0.2456 11 H -0.4360 0.0800 0.7880 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02008_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5160 -0.0170 0.4310 N.3 1 UNK -0.2970 2 C -3.5690 0.7400 -0.2600 C.3 1 UNK 0.0799 3 C1 -4.9020 -0.0160 -0.2290 C.3 1 UNK 0.1191 4 C2 -5.3170 -0.3460 1.2040 C.3 1 UNK 0.0141 5 C3 -4.1830 -1.0560 1.9350 C.3 1 UNK 0.0177 6 C4 -2.8760 -0.2680 1.8330 C.3 1 UNK 0.0686 7 H -1.5550 0.5150 0.3690 H 1 UNK 0.1233 8 O -6.8860 0.0270 -1.4840 O.co2 1 UNK -0.2456 9 C5 -5.9600 0.8150 -0.8870 C.2 1 UNK 0.3657 10 O1 -5.9920 2.0370 -0.8890 O.co2 1 UNK -0.2456 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 9 1 6 3 4 1 7 4 5 1 8 5 6 1 9 8 9 ar 10 9 10 ar @MOLECULE FDBF02009_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6920 -0.1550 0.4070 O.3 1 UNK -0.4494 2 C -1.6460 -1.1060 0.2090 C.2 1 UNK 0.3411 3 O1 -1.4550 -2.3100 0.1410 O.2 1 UNK -0.2449 4 N 3.2000 -0.3460 -0.8100 N.3 1 UNK -0.2741 5 C1 3.0910 0.1240 0.5870 C.3 1 UNK 0.0570 6 C2 1.6150 0.5330 0.8250 C.3 1 UNK 0.0327 7 C3 0.6420 -0.6280 0.5430 C.3 1 UNK 0.1678 8 C4 1.0560 -1.4500 -0.6880 C.3 1 UNK 0.0593 9 C5 2.5790 -1.6810 -0.7570 C.3 1 UNK 0.0611 10 C6 3.1260 -2.3020 0.5330 C.3 1 UNK 0.0175 11 C7 3.4740 -1.1040 1.4220 C.3 1 UNK 0.0171 12 C8 4.5780 -0.3770 -1.2940 C.3 1 UNK 0.0896 13 C9 -2.9890 -0.4860 0.0820 C.ar 1 UNK 0.0756 14 C10 -3.9400 -1.1080 -0.7010 C.ar 1 UNK 0.0064 15 C11 -5.2010 -0.5250 -0.8210 C.ar 1 UNK 0.0002 16 C12 -5.4850 0.6660 -0.1540 C.ar 1 UNK 0.0000 17 C13 -4.5070 1.2760 0.6330 C.ar 1 UNK 0.0002 18 C14 -3.2450 0.6930 0.7520 C.ar 1 UNK 0.0064 19 H 1.3810 1.4210 0.2200 H 1 UNK 0.0364 @BOND 1 1 2 1 2 1 7 1 3 2 13 1 4 2 3 2 5 4 12 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 11 1 10 6 19 1 11 6 7 1 12 7 8 1 13 8 9 1 14 9 10 1 15 10 11 1 16 13 14 ar 17 13 18 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF02010_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.7310 1.1600 0.5510 O.3 1 UNK -0.4551 2 C 7.8280 0.7200 -0.0760 C.2 1 UNK 0.2949 3 O1 8.2130 1.1460 -1.1550 O.2 1 UNK -0.2546 4 N 3.5250 0.7460 0.0650 N.4 1 UNK 0.3927 5 C1 3.4830 2.1380 0.5490 C.3 1 UNK -0.0506 6 C2 2.7560 2.8960 -0.5790 C.3 1 UNK -0.0222 7 C3 3.0370 2.0660 -1.8440 C.3 1 UNK -0.0222 8 C4 3.9160 0.9010 -1.3490 C.3 1 UNK -0.0506 9 C5 5.3830 1.3650 -1.4920 C.3 1 UNK 0.0233 10 C6 5.9590 2.0750 -0.2410 C.3 1 UNK 0.1645 11 C7 4.8980 2.7510 0.6590 C.3 1 UNK 0.0233 12 C8 4.4010 -0.1510 0.8410 C.3 1 UNK -0.0729 13 C9 3.8180 -1.5700 0.7320 C.3 1 UNK -0.0244 14 C10 2.3720 -1.3790 0.2470 C.3 1 UNK -0.0244 15 C11 2.1810 0.1440 0.1400 C.3 1 UNK -0.0729 16 H 8.3620 -0.0770 0.4620 H 1 UNK 0.1512 @BOND 1 1 10 1 2 1 2 1 3 2 3 2 4 2 16 1 5 4 8 1 6 4 15 1 7 4 5 1 8 4 12 1 9 5 6 1 10 5 11 1 11 6 7 1 12 7 8 1 13 8 9 1 14 9 10 1 15 10 11 1 16 12 13 1 17 13 14 1 18 14 15 1 @MOLECULE FDBF02010_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6920 -0.1550 0.4070 O.3 1 UNK -0.4450 2 C -1.6460 -1.1060 0.2090 C.2 1 UNK 0.4180 3 O1 -1.4550 -2.3100 0.1410 O.2 1 UNK -0.2376 4 N 3.2000 -0.3460 -0.8100 N.3 1 UNK -0.2741 5 C1 3.0910 0.1240 0.5870 C.3 1 UNK 0.0570 6 C2 1.6150 0.5330 0.8250 C.3 1 UNK 0.0327 7 C3 0.6420 -0.6280 0.5430 C.3 1 UNK 0.1680 8 C4 1.0560 -1.4500 -0.6880 C.3 1 UNK 0.0593 9 C5 2.5790 -1.6810 -0.7570 C.3 1 UNK 0.0611 10 C6 3.1260 -2.3020 0.5330 C.3 1 UNK 0.0175 11 C7 3.4740 -1.1040 1.4220 C.3 1 UNK 0.0171 12 C8 4.5780 -0.3770 -1.2940 C.3 1 UNK 0.0896 13 H 1.3810 1.4210 0.2200 H 1 UNK 0.0364 @BOND 1 1 2 1 2 1 7 1 3 2 3 2 4 4 12 1 5 4 9 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 13 1 10 6 7 1 11 7 8 1 12 8 9 1 13 9 10 1 14 10 11 1 @MOLECULE FDBF02010_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6920 -0.1550 0.4070 O.3 1 UNK -0.4548 2 C -1.6460 -1.1060 0.2090 C.2 1 UNK 0.2949 3 O1 -1.4550 -2.3100 0.1410 O.2 1 UNK -0.2546 4 N 3.2000 -0.3460 -0.8100 N.3 1 UNK -0.2738 5 C1 3.0910 0.1240 0.5870 C.3 1 UNK 0.0611 6 C2 1.6150 0.5330 0.8250 C.3 1 UNK 0.0596 7 C3 0.6420 -0.6280 0.5430 C.3 1 UNK 0.1712 8 C4 1.0560 -1.4500 -0.6880 C.3 1 UNK 0.0596 9 C5 2.5790 -1.6810 -0.7570 C.3 1 UNK 0.0611 10 C6 3.1260 -2.3020 0.5330 C.3 1 UNK 0.0175 11 C7 3.4740 -1.1040 1.4220 C.3 1 UNK 0.0175 12 C8 4.5780 -0.3770 -1.2940 C.3 1 UNK 0.0896 13 H -2.6410 -0.6460 0.1150 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 7 1 3 2 13 1 4 2 3 2 5 4 12 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 11 1 10 6 7 1 11 7 8 1 12 8 9 1 13 9 10 1 14 10 11 1 @MOLECULE FDBF02011_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4880 -1.0290 2.6460 O.3 1 UNK -0.2263 2 C 0.3240 -0.4410 1.3590 C.3 1 UNK 0.1452 3 N 1.5650 0.1240 -0.7440 N.3 1 UNK -0.2720 4 C1 1.6690 -0.4430 0.6270 C.3 1 UNK 0.0840 5 C2 2.7670 0.2700 1.4450 C.3 1 UNK 0.0183 6 C3 3.4830 1.3040 0.5550 C.3 1 UNK 0.0042 7 C4 4.0190 0.6340 -0.7320 C.3 1 UNK 0.0174 8 C5 2.8600 -0.1150 -1.4290 C.3 1 UNK 0.0721 9 C6 2.4070 2.3160 0.1180 C.3 1 UNK 0.0174 10 C7 1.3270 1.5840 -0.6950 C.3 1 UNK 0.0721 11 H -0.4470 -0.9910 0.8000 H 1 UNK 0.0675 @BOND 1 1 2 1 2 2 4 1 3 2 11 1 4 3 8 1 5 3 10 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 9 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF02011_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4880 -1.0290 2.6460 O.3 1 UNK -0.2189 2 C 0.3240 -0.4410 1.3590 C.3 1 UNK 0.1979 3 N 1.5650 0.1240 -0.7440 N.3 1 UNK -0.2719 4 C1 1.6690 -0.4430 0.6270 C.3 1 UNK 0.0907 5 C2 2.7670 0.2700 1.4450 C.3 1 UNK 0.0184 6 C3 3.4830 1.3040 0.5550 C.3 1 UNK 0.0002 7 C4 4.0190 0.6340 -0.7320 C.3 1 UNK -0.0063 8 C5 2.8600 -0.1150 -1.4290 C.3 1 UNK 0.0678 9 C6 2.4070 2.3160 0.1180 C.3 1 UNK 0.0171 10 C7 1.3270 1.5840 -0.6950 C.3 1 UNK 0.0721 11 H 4.8750 -0.0300 -0.5350 H 1 UNK 0.0329 @BOND 1 1 2 1 2 2 4 1 3 3 8 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 9 1 10 7 8 1 11 7 11 1 12 9 10 1 @MOLECULE FDBF02011_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6250 1.3880 -2.5290 O.3 1 UNK -0.2263 2 C -0.4940 0.8280 -1.2260 C.3 1 UNK 0.1452 3 N -1.6560 0.6470 0.9880 N.3 1 UNK -0.2720 4 C1 -1.7370 1.1690 -0.4030 C.3 1 UNK 0.0840 5 C2 -3.0330 0.6940 -1.0970 C.3 1 UNK 0.0183 6 C3 -3.9640 0.0510 -0.0500 C.3 1 UNK 0.0042 7 C4 -3.2790 -1.2120 0.5230 C.3 1 UNK 0.0174 8 C5 -1.8600 -0.8220 1.0020 C.3 1 UNK 0.0721 9 C6 -4.1160 1.0520 1.1100 C.3 1 UNK 0.0174 10 C7 -2.7460 1.2720 1.7750 C.3 1 UNK 0.0721 11 H 0.4260 1.2060 -0.7560 H 1 UNK 0.0675 @BOND 1 1 2 1 2 2 11 1 3 2 4 1 4 3 4 1 5 3 8 1 6 3 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 9 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF02011_H_4 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6250 1.3880 -2.5290 O.3 1 UNK -0.2189 2 C -0.4940 0.8280 -1.2260 C.3 1 UNK 0.1979 3 N -1.6560 0.6470 0.9880 N.3 1 UNK -0.2719 4 C1 -1.7370 1.1690 -0.4030 C.3 1 UNK 0.0907 5 C2 -3.0330 0.6940 -1.0970 C.3 1 UNK 0.0184 6 C3 -3.9640 0.0510 -0.0500 C.3 1 UNK 0.0002 7 C4 -3.2790 -1.2120 0.5230 C.3 1 UNK -0.0063 8 C5 -1.8600 -0.8220 1.0020 C.3 1 UNK 0.0678 9 C6 -4.1160 1.0520 1.1100 C.3 1 UNK 0.0171 10 C7 -2.7460 1.2720 1.7750 C.3 1 UNK 0.0721 11 H -3.2550 -2.0470 -0.1920 H 1 UNK 0.0329 @BOND 1 1 2 1 2 2 4 1 3 3 4 1 4 3 8 1 5 3 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 9 1 10 7 11 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF02011_H_5 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.0600 1.0770 1.8100 C.3 1 UNK 0.1979 2 O 7.8750 1.6470 3.1080 O.3 1 UNK -0.2189 3 C1 6.7070 0.6120 1.2360 C.3 1 UNK 0.0907 4 C2 6.0960 -0.4860 2.1360 C.3 1 UNK 0.0184 5 C3 5.8220 -1.7430 1.2840 C.3 1 UNK 0.0002 6 C4 4.8780 -1.3360 0.1320 C.3 1 UNK 0.0171 7 C5 5.5400 -0.2170 -0.7040 C.3 1 UNK 0.0721 8 N 6.8640 0.1240 -0.1490 N.3 1 UNK -0.2719 9 C6 7.7390 -1.0640 -0.2060 C.3 1 UNK 0.0678 10 C7 7.1710 -2.1930 0.6840 C.3 1 UNK -0.0063 11 H 7.0480 -3.1120 0.0930 H 1 UNK 0.0329 @BOND 1 1 3 1 2 1 2 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02013_H_1 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.1310 6.6520 1.9830 O.3 1 UNK -0.2217 2 C 7.2480 6.6380 0.5580 C.3 1 UNK 0.1679 3 C1 7.7910 5.2550 0.1070 C.3 1 UNK 0.0357 4 C2 6.6630 4.2270 0.2810 C.3 1 UNK 0.0186 5 C3 7.0250 2.7590 -0.0140 C.3 1 UNK 0.0031 6 C4 5.9470 1.7770 0.5300 C.3 1 UNK 0.0178 7 C5 4.5700 2.1400 -0.0630 C.ar 1 UNK 0.0507 8 N 4.0250 1.4990 -1.1190 N.ar 1 UNK -0.2503 9 C6 2.8060 2.0010 -1.3810 C.ar 1 UNK 0.0806 10 C7 2.5570 3.0290 -0.4800 C.ar 1 UNK 0.0148 11 C8 3.6730 3.1390 0.3450 C.ar 1 UNK -0.0061 12 C9 3.8480 4.1780 1.4560 C.3 1 UNK 0.0449 13 C10 3.9850 5.6340 0.9320 C.3 1 UNK 0.0769 14 N1 4.9210 5.8570 -0.1930 N.3 1 UNK -0.2702 15 C11 5.5890 4.6670 -0.7260 C.3 1 UNK 0.0722 16 C12 5.8620 6.9890 -0.0490 C.3 1 UNK 0.1053 17 C13 1.3650 3.7530 -0.5000 C.ar 1 UNK 0.0012 18 C14 0.4230 3.3950 -1.4720 C.ar 1 UNK 0.0001 19 C15 0.6720 2.3570 -2.3790 C.ar 1 UNK 0.0015 20 C16 1.8720 1.6370 -2.3510 C.ar 1 UNK 0.0191 21 H 6.2360 0.7420 0.2950 H 1 UNK 0.0376 @BOND 1 1 2 1 2 2 16 1 3 2 3 1 4 3 4 1 5 4 15 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 21 1 10 7 8 ar 11 7 11 ar 12 8 9 ar 13 9 20 ar 14 9 10 ar 15 10 17 ar 16 10 11 ar 17 11 12 1 18 12 13 1 19 13 14 1 20 14 15 1 21 14 16 1 22 17 18 ar 23 18 19 ar 24 19 20 ar @MOLECULE FDBF02013_H_2 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4880 -1.0290 2.6460 O.3 1 UNK -0.2168 2 C 0.3240 -0.4410 1.3590 C.3 1 UNK 0.1888 3 N 1.5650 0.1240 -0.7440 N.3 1 UNK -0.2717 4 C1 1.6690 -0.4430 0.6270 C.3 1 UNK 0.0923 5 C2 2.7670 0.2700 1.4450 C.3 1 UNK 0.0187 6 C3 3.4830 1.3040 0.5550 C.3 1 UNK 0.0002 7 C4 4.0190 0.6340 -0.7320 C.3 1 UNK -0.0063 8 C5 2.8600 -0.1150 -1.4290 C.3 1 UNK 0.0679 9 C6 2.4070 2.3160 0.1180 C.3 1 UNK 0.0171 10 C7 1.3270 1.5840 -0.6950 C.3 1 UNK 0.0721 11 N1 -2.6110 -2.6690 -0.8150 N.ar 1 UNK -0.2439 12 C8 -2.8450 -1.3730 -0.5350 C.ar 1 UNK 0.0811 13 C9 -1.9180 -0.5850 0.1790 C.ar 1 UNK 0.0161 14 C10 -0.7330 -1.1950 0.5930 C.ar 1 UNK 0.0120 15 C11 -0.4800 -2.5250 0.3110 C.ar 1 UNK 0.0189 16 C12 -1.4470 -3.2140 -0.3920 C.ar 1 UNK 0.0986 17 C13 -2.1950 0.7650 0.4530 C.ar 1 UNK 0.0013 18 C14 -3.3880 1.3400 0.0230 C.ar 1 UNK 0.0001 19 C15 -4.3060 0.5700 -0.6800 C.ar 1 UNK 0.0015 20 C16 -4.0300 -0.7720 -0.9530 C.ar 1 UNK 0.0191 21 H 4.8750 -0.0300 -0.5350 H 1 UNK 0.0329 @BOND 1 1 2 1 2 2 14 1 3 2 4 1 4 3 8 1 5 3 10 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 9 1 11 7 8 1 12 7 21 1 13 9 10 1 14 11 12 ar 15 11 16 ar 16 12 20 ar 17 12 13 ar 18 13 17 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar @MOLECULE FDBF02013_H_3 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3280 1.1590 0.2760 C.ar 1 UNK 0.0551 2 C1 -2.8380 1.3570 -0.0380 C.3 1 UNK 0.0455 3 C2 -2.6560 2.1030 -1.3810 C.3 1 UNK 0.0077 4 C3 -3.4130 3.4360 -1.3120 C.3 1 UNK 0.0185 5 C4 -2.6690 4.6580 -1.8680 C.3 1 UNK 0.0292 6 C5 -3.4530 5.9000 -1.3920 C.3 1 UNK 0.1233 7 C6 -4.9460 5.8040 -1.7920 C.3 1 UNK 0.0987 8 N -5.5720 4.5170 -1.4320 N.3 1 UNK -0.2706 9 C7 -4.8190 3.3540 -1.9280 C.3 1 UNK 0.0722 10 C8 -6.0060 4.4320 -0.0220 C.3 1 UNK 0.0769 11 C9 -5.0600 3.6170 0.8900 C.3 1 UNK 0.0449 12 C10 -5.2690 2.1190 0.6710 C.ar 1 UNK -0.0058 13 C11 -6.4730 1.4380 0.8330 C.ar 1 UNK 0.0148 14 C12 -7.7350 1.8990 1.2120 C.ar 1 UNK 0.0012 15 C13 -8.7620 0.9510 1.2800 C.ar 1 UNK 0.0001 16 C14 -8.5280 -0.3980 0.9820 C.ar 1 UNK 0.0015 17 C15 -7.2590 -0.8510 0.6040 C.ar 1 UNK 0.0191 18 C16 -6.2400 0.1000 0.5370 C.ar 1 UNK 0.0806 19 N1 -4.9440 -0.0400 0.2090 N.ar 1 UNK -0.2500 20 O -3.3560 5.9940 0.0320 O.3 1 UNK -0.2285 21 H -3.0100 6.8060 -1.8310 H 1 UNK 0.0654 @BOND 1 1 2 1 2 1 19 ar 3 1 12 ar 4 2 3 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 21 1 10 6 7 1 11 6 20 1 12 7 8 1 13 8 9 1 14 8 10 1 15 10 11 1 16 11 12 1 17 12 13 ar 18 13 18 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 18 19 ar @MOLECULE FDBF02013_H_4 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3280 1.1590 0.2760 C.ar 1 UNK 0.0507 2 C1 -2.8380 1.3570 -0.0380 C.3 1 UNK 0.0178 3 C2 -2.6560 2.1030 -1.3810 C.3 1 UNK 0.0031 4 C3 -3.4130 3.4360 -1.3120 C.3 1 UNK 0.0186 5 C4 -2.6690 4.6580 -1.8680 C.3 1 UNK 0.0357 6 C5 -3.4530 5.9000 -1.3920 C.3 1 UNK 0.1679 7 C6 -4.9460 5.8040 -1.7920 C.3 1 UNK 0.1053 8 N -5.5720 4.5170 -1.4320 N.3 1 UNK -0.2702 9 C7 -4.8190 3.3540 -1.9280 C.3 1 UNK 0.0722 10 C8 -6.0060 4.4320 -0.0220 C.3 1 UNK 0.0769 11 C9 -5.0600 3.6170 0.8900 C.3 1 UNK 0.0449 12 C10 -5.2690 2.1190 0.6710 C.ar 1 UNK -0.0061 13 C11 -6.4730 1.4380 0.8330 C.ar 1 UNK 0.0148 14 C12 -7.7350 1.8990 1.2120 C.ar 1 UNK 0.0012 15 C13 -8.7620 0.9510 1.2800 C.ar 1 UNK 0.0001 16 C14 -8.5280 -0.3980 0.9820 C.ar 1 UNK 0.0015 17 C15 -7.2590 -0.8510 0.6040 C.ar 1 UNK 0.0191 18 C16 -6.2400 0.1000 0.5370 C.ar 1 UNK 0.0806 19 N1 -4.9440 -0.0400 0.2090 N.ar 1 UNK -0.2503 20 O -3.3560 5.9940 0.0320 O.3 1 UNK -0.2217 21 H -2.3620 0.3700 -0.1240 H 1 UNK 0.0376 @BOND 1 1 2 1 2 1 19 ar 3 1 12 ar 4 2 3 1 5 2 21 1 6 3 4 1 7 4 9 1 8 4 5 1 9 5 6 1 10 6 7 1 11 6 20 1 12 7 8 1 13 8 9 1 14 8 10 1 15 10 11 1 16 11 12 1 17 12 13 ar 18 13 18 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 18 19 ar @MOLECULE FDBF02013_H_5 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6250 1.3880 -2.5290 O.3 1 UNK -0.2168 2 C -0.4940 0.8280 -1.2260 C.3 1 UNK 0.1888 3 N 3.0430 2.3990 0.5970 N.ar 1 UNK -0.2439 4 C1 2.9540 1.0750 0.3730 C.ar 1 UNK 0.0810 5 C2 1.8140 0.4960 -0.2240 C.ar 1 UNK 0.0155 6 C3 0.7670 1.3460 -0.5810 C.ar 1 UNK 0.0120 7 C4 0.8470 2.7080 -0.3570 C.ar 1 UNK 0.0189 8 C5 2.0010 3.1810 0.2320 C.ar 1 UNK 0.0986 9 C6 1.7540 -0.8910 -0.4430 C.ar 1 UNK -0.0071 10 C7 2.8190 -1.7090 -0.0740 C.ar 1 UNK -0.0450 11 C8 3.9450 -1.1450 0.5150 C.ar 1 UNK -0.0068 12 C9 4.0030 0.2330 0.7320 C.ar 1 UNK 0.0185 13 N1 -1.6560 0.6470 0.9880 N.3 1 UNK -0.2714 14 C10 -1.7370 1.1690 -0.4030 C.3 1 UNK 0.0924 15 C11 -3.0330 0.6940 -1.0970 C.3 1 UNK 0.0190 16 C12 -3.9640 0.0510 -0.0500 C.3 1 UNK 0.0042 17 C13 -3.2790 -1.2120 0.5230 C.3 1 UNK 0.0174 18 C14 -1.8600 -0.8220 1.0020 C.3 1 UNK 0.0721 19 C15 -4.1160 1.0520 1.1100 C.3 1 UNK 0.0174 20 C16 -2.7460 1.2720 1.7750 C.3 1 UNK 0.0721 21 H 2.7690 -2.7940 -0.2470 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 6 1 3 2 14 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 12 ar 8 5 6 ar 9 5 9 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 10 21 1 14 10 11 ar 15 11 12 ar 16 13 14 1 17 13 18 1 18 13 20 1 19 14 15 1 20 15 16 1 21 16 17 1 22 16 19 1 23 17 18 1 24 19 20 1 @MOLECULE FDBF02013_H_6 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6250 1.3880 -2.5290 O.3 1 UNK -0.2168 2 C -0.4940 0.8280 -1.2260 C.3 1 UNK 0.1888 3 N 3.0430 2.3990 0.5970 N.ar 1 UNK -0.2439 4 C1 2.9540 1.0750 0.3730 C.ar 1 UNK 0.0811 5 C2 1.8140 0.4960 -0.2240 C.ar 1 UNK 0.0161 6 C3 0.7670 1.3460 -0.5810 C.ar 1 UNK 0.0120 7 C4 0.8470 2.7080 -0.3570 C.ar 1 UNK 0.0189 8 C5 2.0010 3.1810 0.2320 C.ar 1 UNK 0.0986 9 C6 1.7540 -0.8910 -0.4430 C.ar 1 UNK 0.0013 10 C7 2.8190 -1.7090 -0.0740 C.ar 1 UNK 0.0001 11 C8 3.9450 -1.1450 0.5150 C.ar 1 UNK 0.0015 12 C9 4.0030 0.2330 0.7320 C.ar 1 UNK 0.0191 13 N1 -1.6560 0.6470 0.9880 N.3 1 UNK -0.2717 14 C10 -1.7370 1.1690 -0.4030 C.3 1 UNK 0.0923 15 C11 -3.0330 0.6940 -1.0970 C.3 1 UNK 0.0187 16 C12 -3.9640 0.0510 -0.0500 C.3 1 UNK 0.0002 17 C13 -3.2790 -1.2120 0.5230 C.3 1 UNK -0.0063 18 C14 -1.8600 -0.8220 1.0020 C.3 1 UNK 0.0679 19 C15 -4.1160 1.0520 1.1100 C.3 1 UNK 0.0171 20 C16 -2.7460 1.2720 1.7750 C.3 1 UNK 0.0721 21 H -3.2550 -2.0470 -0.1920 H 1 UNK 0.0329 @BOND 1 1 2 1 2 2 6 1 3 2 14 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 12 ar 8 5 6 ar 9 5 9 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 16 13 18 1 17 13 20 1 18 14 15 1 19 15 16 1 20 16 17 1 21 16 19 1 22 17 21 1 23 17 18 1 24 19 20 1 @MOLECULE FDBF02013_H_7 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.4740 0.1720 -0.6290 C.ar 1 UNK -0.0450 2 C1 10.3760 0.5010 0.1700 C.ar 1 UNK -0.0071 3 C2 9.7990 1.7710 0.0920 C.ar 1 UNK 0.0155 4 C3 8.6880 2.1040 0.8700 C.ar 1 UNK 0.0120 5 C4 8.1510 3.3890 0.7780 C.ar 1 UNK 0.0189 6 C5 8.7290 4.3090 -0.1000 C.ar 1 UNK 0.0986 7 N 9.7940 3.9630 -0.8520 N.ar 1 UNK -0.2439 8 C6 10.3340 2.7290 -0.7760 C.ar 1 UNK 0.0810 9 C7 11.4350 2.4060 -1.5730 C.ar 1 UNK 0.0185 10 C8 12.0000 1.1300 -1.5020 C.ar 1 UNK -0.0068 11 C9 8.0600 1.0770 1.8100 C.3 1 UNK 0.1888 12 O 7.8750 1.6470 3.1080 O.3 1 UNK -0.2168 13 C10 6.7070 0.6120 1.2360 C.3 1 UNK 0.0924 14 C11 6.0960 -0.4860 2.1360 C.3 1 UNK 0.0190 15 C12 5.8220 -1.7430 1.2840 C.3 1 UNK 0.0042 16 C13 4.8780 -1.3360 0.1320 C.3 1 UNK 0.0174 17 C14 5.5400 -0.2170 -0.7040 C.3 1 UNK 0.0721 18 N1 6.8640 0.1240 -0.1490 N.3 1 UNK -0.2714 19 C15 7.7390 -1.0640 -0.2060 C.3 1 UNK 0.0721 20 C16 7.1710 -2.1930 0.6840 C.3 1 UNK 0.0174 21 H 11.9090 -0.8360 -0.5620 H 1 UNK 0.0630 @BOND 1 1 10 ar 2 1 21 1 3 1 2 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 11 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 13 1 15 11 12 1 16 13 18 1 17 13 14 1 18 14 15 1 19 15 16 1 20 15 20 1 21 16 17 1 22 17 18 1 23 18 19 1 24 19 20 1 @MOLECULE FDBF02013_H_8 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.4740 0.1720 -0.6290 C.ar 1 UNK 0.0001 2 C1 10.3760 0.5010 0.1700 C.ar 1 UNK 0.0013 3 C2 9.7990 1.7710 0.0920 C.ar 1 UNK 0.0161 4 C3 8.6880 2.1040 0.8700 C.ar 1 UNK 0.0120 5 C4 8.1510 3.3890 0.7780 C.ar 1 UNK 0.0189 6 C5 8.7290 4.3090 -0.1000 C.ar 1 UNK 0.0986 7 N 9.7940 3.9630 -0.8520 N.ar 1 UNK -0.2439 8 C6 10.3340 2.7290 -0.7760 C.ar 1 UNK 0.0811 9 C7 11.4350 2.4060 -1.5730 C.ar 1 UNK 0.0191 10 C8 12.0000 1.1300 -1.5020 C.ar 1 UNK 0.0015 11 C9 8.0600 1.0770 1.8100 C.3 1 UNK 0.1888 12 O 7.8750 1.6470 3.1080 O.3 1 UNK -0.2168 13 C10 6.7070 0.6120 1.2360 C.3 1 UNK 0.0923 14 C11 6.0960 -0.4860 2.1360 C.3 1 UNK 0.0187 15 C12 5.8220 -1.7430 1.2840 C.3 1 UNK 0.0002 16 C13 4.8780 -1.3360 0.1320 C.3 1 UNK 0.0171 17 C14 5.5400 -0.2170 -0.7040 C.3 1 UNK 0.0721 18 N1 6.8640 0.1240 -0.1490 N.3 1 UNK -0.2717 19 C15 7.7390 -1.0640 -0.2060 C.3 1 UNK 0.0679 20 C16 7.1710 -2.1930 0.6840 C.3 1 UNK -0.0063 21 H 7.0480 -3.1120 0.0930 H 1 UNK 0.0329 @BOND 1 1 10 ar 2 1 2 ar 3 2 3 ar 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 13 1 14 11 12 1 15 13 18 1 16 13 14 1 17 14 15 1 18 15 16 1 19 15 20 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 21 1 @MOLECULE FDBF02014_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6430 -0.1440 1.0350 C.3 1 UNK 0.0232 2 O 1.1610 -2.0310 -0.1300 O.2 1 UNK -0.3537 3 N -0.1600 -1.9170 0.2870 N.ar 1 UNK -0.0817 4 C1 -0.3330 -0.6200 0.5590 C.ar 1 UNK 0.0963 5 C2 0.8340 0.1360 0.3350 C.ar 1 UNK 0.0535 6 C3 1.7510 -0.8050 -0.1000 C.ar 1 UNK 0.1765 7 C4 3.0670 -0.5140 -0.4470 C.ar 1 UNK 0.0402 8 C5 3.4500 0.8260 -0.3360 C.ar 1 UNK 0.0032 9 C6 2.5510 1.8050 0.1000 C.ar 1 UNK 0.0002 10 C7 1.2310 1.4770 0.4420 C.ar 1 UNK 0.0044 11 H -2.2990 0.1520 0.2020 H 1 UNK 0.0378 @BOND 1 1 11 1 2 1 4 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02015_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1610 -2.0310 -0.1300 O.2 1 UNK -0.3540 2 N -0.1600 -1.9170 0.2870 N.ar 1 UNK -0.0854 3 C -0.3330 -0.6200 0.5590 C.ar 1 UNK 0.0784 4 C1 0.8340 0.1360 0.3350 C.ar 1 UNK 0.0500 5 C2 1.7510 -0.8050 -0.1000 C.ar 1 UNK 0.1762 6 C3 3.0670 -0.5140 -0.4470 C.ar 1 UNK 0.0402 7 C4 3.4500 0.8260 -0.3360 C.ar 1 UNK 0.0032 8 C5 2.5510 1.8050 0.1000 C.ar 1 UNK 0.0002 9 C6 1.2310 1.4770 0.4420 C.ar 1 UNK 0.0041 10 H -1.3120 -0.2640 0.9140 H 1 UNK 0.0870 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02017_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.5700 -1.5650 0.3940 O.3 1 UNK -0.2253 2 C -7.4460 -1.1060 -0.3710 C.3 1 UNK 0.1304 3 C1 -7.2760 -2.0960 -1.5290 C.3 1 UNK 0.0333 4 C2 -7.8230 0.2730 -0.9320 C.3 1 UNK 0.0333 5 C3 -2.9970 0.9600 -0.5170 C.3 1 UNK -0.0006 6 C4 -3.2150 2.3140 -1.1950 C.3 1 UNK 0.0001 7 C5 -4.2620 0.5260 0.1830 C.2 1 UNK -0.0352 8 C6 -4.9440 -0.5870 -0.1300 C.2 1 UNK -0.0289 9 C7 -6.2090 -1.0220 0.5750 C.3 1 UNK 0.0497 10 C8 -5.9360 -2.3350 1.3220 C.3 1 UNK 0.0072 11 H -2.1610 1.0090 0.1970 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 9 1 5 5 6 1 6 5 7 1 7 5 11 1 8 7 8 2 9 8 9 1 10 9 10 1 @MOLECULE FDBF02018_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0410 -0.3160 0.7250 C.3 1 UNK 0.0832 2 O -2.8270 2.6820 -0.2690 O.2 1 UNK -0.1246 3 N -1.9350 1.8410 0.0410 N.pl3 1 UNK 0.0757 4 O1 -0.8050 2.2190 0.4640 O.2 1 UNK -0.1246 5 N1 -1.3150 -0.5100 0.2210 N.ar 1 UNK -0.3007 6 C1 -1.9060 -1.7100 -0.0190 C.ar 1 UNK 0.1217 7 N2 -3.1330 -1.5580 -0.4670 N.ar 1 UNK -0.2275 8 C2 -3.3240 -0.2000 -0.5100 C.ar 1 UNK 0.1422 9 C3 -2.2020 0.4730 -0.0850 C.ar 1 UNK 0.2256 10 C4 -1.2190 -2.9970 0.2090 C.3 1 UNK 0.0719 11 H 0.7980 -0.2380 -0.0690 H 1 UNK 0.0571 @BOND 1 1 11 1 2 1 5 1 3 2 3 2 4 3 9 1 5 3 4 2 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 6 10 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02019_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.9900 1.3490 0.3470 S.O2 1 UNK -0.0307 2 O -2.4940 0.9960 -0.9690 O.2 1 UNK -0.1764 3 O1 -2.0940 1.8600 1.3660 O.2 1 UNK -0.1764 4 C -3.7640 3.8390 -0.4570 C.3 1 UNK 0.0268 5 C1 -4.2920 2.5430 0.1380 C.3 1 UNK 0.1468 6 H -3.5540 0.5070 0.7740 H 1 UNK 0.2099 @BOND 1 1 2 2 2 1 5 1 3 1 6 1 4 1 3 2 5 4 5 1 @MOLECULE FDBF02019_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0880 -0.2080 -0.3740 C.3 1 UNK 0.1254 2 S 2.7260 -0.0270 0.2590 S.O2 1 UNK -0.0140 3 O 2.8120 1.2560 0.9370 O.2 1 UNK -0.1733 4 O1 3.0850 -1.2540 0.9490 O.2 1 UNK -0.1733 5 C1 3.7250 0.0740 -1.2090 C.3 1 UNK 0.1505 6 C2 5.1900 0.2350 -0.8730 C.3 1 UNK 0.0271 7 H 0.3310 -0.2860 0.4200 H 1 UNK 0.0576 @BOND 1 1 2 1 2 1 7 1 3 2 5 1 4 2 3 2 5 2 4 2 6 5 6 1 @MOLECULE FDBF02019_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1880 4.4320 -0.2020 C.3 1 UNK 0.1464 2 C1 -2.4100 3.7720 0.4150 C.3 1 UNK -0.0010 3 S 0.2710 3.4860 0.1000 S.O2 1 UNK -0.0086 4 O 0.5640 3.5430 1.5220 O.2 1 UNK -0.1729 5 O1 0.1310 2.2060 -0.5740 O.2 1 UNK -0.1729 6 C2 1.5370 4.4020 -0.7470 C.3 1 UNK 0.1760 7 H -3.3140 4.3730 0.2390 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 2 1 3 2 7 1 4 3 6 1 5 3 5 2 6 3 4 2 @MOLECULE FDBF02019_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6990 3.3480 1.8510 S.O2 1 UNK -0.0086 2 O 1.8870 2.5380 1.6460 O.2 1 UNK -0.1729 3 O1 0.5740 4.6520 1.2220 O.2 1 UNK -0.1729 4 C 0.4970 3.5740 3.6020 C.3 1 UNK 0.1760 5 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK -0.0010 6 C2 -0.7110 2.3820 1.4000 C.3 1 UNK 0.1464 7 H 0.2280 1.4640 -0.3430 H 1 UNK 0.0330 @BOND 1 1 3 2 2 1 6 1 3 1 2 2 4 1 4 1 5 5 7 1 6 5 6 1 @MOLECULE FDBF02020_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0410 -0.3160 0.7250 C.3 1 UNK 0.1042 2 C1 1.0880 -0.2080 -0.3740 C.3 1 UNK -0.0017 3 O -2.8270 2.6820 -0.2690 O.2 1 UNK -0.1246 4 N -1.9350 1.8410 0.0410 N.pl3 1 UNK 0.0758 5 O1 -0.8050 2.2190 0.4640 O.2 1 UNK -0.1246 6 N1 -1.3150 -0.5100 0.2210 N.ar 1 UNK -0.2967 7 C2 -1.9060 -1.7100 -0.0190 C.ar 1 UNK 0.1220 8 N2 -3.1330 -1.5580 -0.4670 N.ar 1 UNK -0.2275 9 C3 -3.3240 -0.2000 -0.5100 C.ar 1 UNK 0.1422 10 C4 -2.2020 0.4730 -0.0850 C.ar 1 UNK 0.2259 11 C5 -1.2190 -2.9970 0.2090 C.3 1 UNK 0.0719 12 H 2.1090 -0.0950 0.0200 H 1 UNK 0.0332 @BOND 1 1 2 1 2 1 6 1 3 2 12 1 4 3 4 2 5 4 10 1 6 4 5 2 7 6 10 ar 8 6 7 ar 9 7 8 ar 10 7 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02021_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0410 -0.3160 0.7250 C.3 1 UNK -0.0010 2 C1 1.0880 -0.2080 -0.3740 C.3 1 UNK 0.1463 3 S 2.7260 -0.0270 0.2590 S.O2 1 UNK -0.0103 4 O 2.8120 1.2560 0.9370 O.2 1 UNK -0.1730 5 O1 3.0850 -1.2540 0.9490 O.2 1 UNK -0.1730 6 C2 3.7250 0.0740 -1.2090 C.3 1 UNK 0.1509 7 C3 5.1900 0.2350 -0.8730 C.3 1 UNK 0.0271 8 H -0.9820 -0.4620 0.3450 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 6 1 5 3 4 2 6 3 5 2 7 6 7 1 @MOLECULE FDBF02022_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0399 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0317 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0071 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0005 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK 0.0012 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK 0.0139 7 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3080 8 C6 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0908 9 C7 4.7730 2.2480 -0.8000 C.3 1 UNK 0.0215 10 C8 4.0630 3.5290 -1.2190 C.3 1 UNK 0.0035 11 C9 2.5530 3.3530 -1.1110 C.3 1 UNK 0.0215 12 C10 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0908 13 H 2.2960 -0.9270 0.2990 H 1 UNK 0.0642 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 2 13 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 12 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF02023_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5510 -1.4920 -0.0090 O.3 1 UNK -0.4753 2 C -2.0680 0.4690 1.7960 C.ar 1 UNK -0.0420 3 C1 -2.7070 -0.6140 1.2080 C.ar 1 UNK 0.0288 4 C2 -3.9310 -0.4230 0.5660 C.ar 1 UNK 0.1442 5 C3 -4.5030 0.8480 0.5180 C.ar 1 UNK 0.1136 6 C4 -3.8510 1.9290 1.1130 C.ar 1 UNK 0.0090 7 C5 -2.6280 1.7380 1.7550 C.ar 1 UNK -0.0079 8 O1 -5.8820 2.3210 -0.6690 O.co2 1 UNK -0.2404 9 C6 -5.7790 1.0690 -0.1480 C.2 1 UNK 0.3907 10 O2 -6.6860 0.2380 -0.2450 O.co2 1 UNK -0.2404 11 C7 -3.8420 -2.1740 -1.0410 C.3 1 UNK 0.2055 12 C8 -4.8390 -2.7780 -2.0080 C.3 1 UNK 0.0512 13 H -1.1040 0.3190 2.3030 H 1 UNK 0.0631 @BOND 1 1 11 1 2 1 4 1 3 2 3 ar 4 2 7 ar 5 2 13 1 6 3 4 ar 7 4 5 ar 8 5 9 1 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF02024_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0003 2 C1 -2.0680 0.4690 1.7960 C.ar 1 UNK -0.0233 3 C2 -2.7070 -0.6140 1.2080 C.ar 1 UNK 0.0377 4 C3 -3.9310 -0.4230 0.5660 C.ar 1 UNK 0.2017 5 C4 -4.5030 0.8480 0.5180 C.ar 1 UNK 0.1185 6 C5 -3.8510 1.9290 1.1130 C.ar 1 UNK 0.0095 7 C6 -2.6280 1.7380 1.7550 C.ar 1 UNK -0.0042 8 O -5.8820 2.3210 -0.6690 O.co2 1 UNK -0.2404 9 C7 -5.7790 1.0690 -0.1480 C.2 1 UNK 0.3909 10 O1 -6.6860 0.2380 -0.2450 O.co2 1 UNK -0.2404 11 O2 -4.5510 -1.4920 -0.0090 O.3 1 UNK -0.2864 12 H 0.1180 0.3890 1.8230 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 12 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 9 1 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02024_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0311 2 C1 -2.0680 0.4690 1.7960 C.ar 1 UNK -0.0188 3 C2 -2.7070 -0.6140 1.2080 C.ar 1 UNK 0.0326 4 C3 -3.9310 -0.4230 0.5660 C.ar 1 UNK 0.1397 5 C4 -4.5030 0.8480 0.5180 C.ar 1 UNK 0.1133 6 C5 -3.8510 1.9290 1.1130 C.ar 1 UNK 0.0093 7 C6 -2.6280 1.7380 1.7550 C.ar 1 UNK -0.0038 8 O -5.8820 2.3210 -0.6690 O.co2 1 UNK -0.2404 9 C7 -5.7790 1.0690 -0.1480 C.2 1 UNK 0.3907 10 O1 -6.6860 0.2380 -0.2450 O.co2 1 UNK -0.2404 11 O2 -4.5510 -1.4920 -0.0090 O.3 1 UNK -0.5053 12 H -4.0050 -2.0180 -0.8050 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF02025_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0451 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK 0.0069 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0017 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0002 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK 0.0012 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK 0.0142 7 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3077 8 C6 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0908 9 C7 4.7730 2.2480 -0.8000 C.3 1 UNK 0.0215 10 C8 4.0630 3.5290 -1.2190 C.3 1 UNK 0.0035 11 C9 2.5530 3.3530 -1.1110 C.3 1 UNK 0.0215 12 C10 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0908 13 C11 2.3960 -0.8240 0.6880 C.3 1 UNK 0.0975 14 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2633 15 C12 0.4470 0.4370 1.5710 C.2 1 UNK 0.3201 16 N1 1.2020 -0.7220 1.5010 N.am 1 UNK -0.1993 17 H 3.1080 -1.5140 1.1630 H 1 UNK 0.0592 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 2 13 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 12 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 13 17 1 16 13 16 1 17 14 15 2 18 15 16 am @MOLECULE FDBF02025_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0455 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK 0.0128 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0013 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0002 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK 0.0012 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK 0.0143 7 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3077 8 C6 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0908 9 C7 4.7730 2.2480 -0.8000 C.3 1 UNK 0.0215 10 C8 4.0630 3.5290 -1.2190 C.3 1 UNK 0.0035 11 C9 2.5530 3.3530 -1.1110 C.3 1 UNK 0.0215 12 C10 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0908 13 C11 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1424 14 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2777 15 C12 0.4470 0.4370 1.5710 C.2 1 UNK 0.2198 16 N1 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2038 17 H -0.4200 0.3110 2.2370 H 1 UNK 0.1269 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 2 13 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 12 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 13 16 1 16 14 15 2 17 15 16 am 18 15 17 1 @MOLECULE FDBF02027_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0003 2 O -4.5510 -1.4920 -0.0090 O.3 1 UNK -0.4753 3 C1 -2.0680 0.4690 1.7960 C.ar 1 UNK -0.0234 4 C2 -2.7070 -0.6140 1.2080 C.ar 1 UNK 0.0325 5 C3 -3.9310 -0.4230 0.5660 C.ar 1 UNK 0.1445 6 C4 -4.5030 0.8480 0.5180 C.ar 1 UNK 0.1136 7 C5 -3.8510 1.9290 1.1130 C.ar 1 UNK 0.0093 8 C6 -2.6280 1.7380 1.7550 C.ar 1 UNK -0.0042 9 O1 -5.8820 2.3210 -0.6690 O.co2 1 UNK -0.2404 10 C7 -5.7790 1.0690 -0.1480 C.2 1 UNK 0.3907 11 O2 -6.6860 0.2380 -0.2450 O.co2 1 UNK -0.2404 12 C8 -3.8420 -2.1740 -1.0410 C.3 1 UNK 0.2055 13 C9 -4.8390 -2.7780 -2.0080 C.3 1 UNK 0.0512 14 H 0.1180 0.3890 1.8230 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 14 1 3 2 12 1 4 2 5 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 10 1 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF02028_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0609 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0026 3 C2 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0026 4 C3 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0026 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0003 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0000 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0003 8 C7 3.3940 -1.7920 1.3550 C.3 1 UNK 0.0283 9 C8 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1175 10 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2737 11 C9 0.4470 0.4370 1.5710 C.2 1 UNK 0.2373 12 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2030 13 H -1.7130 0.4140 1.9830 H 1 UNK 0.0410 @BOND 1 1 11 1 2 1 13 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 12 1 12 10 11 2 13 11 12 am @MOLECULE FDBF02028_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0964 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0474 3 C2 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0103 4 C3 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0032 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0003 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0006 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0086 8 C7 3.3940 -1.7920 1.3550 C.3 1 UNK 0.0283 9 C8 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1169 10 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2733 11 C9 0.4470 0.4370 1.5710 C.2 1 UNK 0.2421 12 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2027 13 H 2.7000 0.6740 -1.5990 H 1 UNK 0.0627 @BOND 1 1 11 1 2 2 7 ar 3 2 13 1 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 12 1 12 10 11 2 13 11 12 am @MOLECULE FDBF02028_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0964 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0026 3 C2 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0029 4 C3 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0026 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0003 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0000 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0003 8 C7 3.3940 -1.7920 1.3550 C.3 1 UNK -0.0001 9 C8 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1132 10 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2733 11 C9 0.4470 0.4370 1.5710 C.2 1 UNK 0.2421 12 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2030 13 H 3.7180 -1.5100 2.3680 H 1 UNK 0.0333 @BOND 1 1 11 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 13 1 11 9 12 1 12 10 11 2 13 11 12 am @MOLECULE FDBF02029_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0454 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK 0.0105 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0014 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0002 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK 0.0012 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK 0.0143 7 C6 3.3940 -1.7920 1.3550 C.3 1 UNK -0.0000 8 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3077 9 C7 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0908 10 C8 4.7730 2.2480 -0.8000 C.3 1 UNK 0.0215 11 C9 4.0630 3.5290 -1.2190 C.3 1 UNK 0.0035 12 C10 2.5530 3.3530 -1.1110 C.3 1 UNK 0.0215 13 C11 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0908 14 C12 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1149 15 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2633 16 C13 0.4470 0.4370 1.5710 C.2 1 UNK 0.3204 17 N1 1.2020 -0.7220 1.5010 N.am 1 UNK -0.1953 18 H 3.7180 -1.5100 2.3680 H 1 UNK 0.0333 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 14 1 10 7 18 1 11 8 13 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 14 17 1 18 15 16 2 19 16 17 am @MOLECULE FDBF02029_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0454 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK 0.0108 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0014 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0002 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK 0.0012 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK 0.0143 7 C6 3.3940 -1.7920 1.3550 C.3 1 UNK 0.0283 8 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3077 9 C7 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0908 10 C8 4.7730 2.2480 -0.8000 C.3 1 UNK 0.0215 11 C9 4.0630 3.5290 -1.2190 C.3 1 UNK 0.0035 12 C10 2.5530 3.3530 -1.1110 C.3 1 UNK 0.0215 13 C11 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0908 14 C12 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1184 15 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2778 16 C13 0.4470 0.4370 1.5710 C.2 1 UNK 0.2197 17 N1 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2060 18 H -0.4200 0.3110 2.2370 H 1 UNK 0.1269 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 14 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 14 17 1 17 15 16 2 18 16 17 am 19 16 18 1 @MOLECULE FDBF02030_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0609 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0455 3 C2 2.0320 -1.2020 -0.7330 C.ar 1 UNK 0.0128 4 C3 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0013 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0002 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK 0.0012 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK 0.0143 8 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3077 9 C7 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0908 10 C8 4.7730 2.2480 -0.8000 C.3 1 UNK 0.0215 11 C9 4.0630 3.5290 -1.2190 C.3 1 UNK 0.0035 12 C10 2.5530 3.3530 -1.1110 C.3 1 UNK 0.0215 13 C11 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0908 14 C12 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1427 15 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2737 16 C13 0.4470 0.4370 1.5710 C.2 1 UNK 0.2374 17 N1 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2008 18 H -1.7130 0.4140 1.9830 H 1 UNK 0.0410 @BOND 1 1 16 1 2 1 18 1 3 2 7 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 3 14 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 13 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 14 17 1 18 15 16 2 19 16 17 am @MOLECULE FDBF02030_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0964 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0451 3 C2 2.0320 -1.2020 -0.7330 C.ar 1 UNK 0.0069 4 C3 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0017 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0002 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK 0.0012 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK 0.0142 8 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3077 9 C7 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0908 10 C8 4.7730 2.2480 -0.8000 C.3 1 UNK 0.0215 11 C9 4.0630 3.5290 -1.2190 C.3 1 UNK 0.0035 12 C10 2.5530 3.3530 -1.1110 C.3 1 UNK 0.0215 13 C11 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0908 14 C12 2.3960 -0.8240 0.6880 C.3 1 UNK 0.0970 15 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2733 16 C13 0.4470 0.4370 1.5710 C.2 1 UNK 0.2418 17 N1 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2069 18 H 3.1080 -1.5140 1.1630 H 1 UNK 0.0592 @BOND 1 1 16 1 2 2 7 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 3 14 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 14 18 1 17 14 17 1 18 15 16 2 19 16 17 am @MOLECULE FDBF02031_H_1 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0609 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0454 3 C2 2.0320 -1.2020 -0.7330 C.ar 1 UNK 0.0108 4 C3 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0014 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0002 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK 0.0012 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK 0.0143 8 C7 3.3940 -1.7920 1.3550 C.3 1 UNK 0.0283 9 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3077 10 C8 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0908 11 C9 4.7730 2.2480 -0.8000 C.3 1 UNK 0.0215 12 C10 4.0630 3.5290 -1.2190 C.3 1 UNK 0.0035 13 C11 2.5530 3.3530 -1.1110 C.3 1 UNK 0.0215 14 C12 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0908 15 C13 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1187 16 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2737 17 C14 0.4470 0.4370 1.5710 C.2 1 UNK 0.2373 18 N1 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2029 19 H -1.7130 0.4140 1.9830 H 1 UNK 0.0410 @BOND 1 1 17 1 2 1 19 1 3 2 7 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 3 15 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 15 1 12 9 14 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 15 18 1 19 16 17 2 20 17 18 am @MOLECULE FDBF02031_H_2 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.2640 2.4890 C.3 1 UNK 0.0964 2 C1 2.2550 -0.3160 -1.7730 C.ar 1 UNK 0.0454 3 C2 2.0320 -1.2020 -0.7330 C.ar 1 UNK 0.0105 4 C3 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0014 5 C4 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0002 6 C5 1.3470 -1.9430 -3.3120 C.ar 1 UNK 0.0012 7 C6 1.9110 -0.6890 -3.0720 C.ar 1 UNK 0.0143 8 C7 3.3940 -1.7920 1.3550 C.3 1 UNK -0.0000 9 N 2.8220 0.9450 -1.5510 N.pl3 1 UNK -0.3077 10 C8 4.2870 1.0490 -1.6110 C.3 1 UNK 0.0908 11 C9 4.7730 2.2480 -0.8000 C.3 1 UNK 0.0215 12 C10 4.0630 3.5290 -1.2190 C.3 1 UNK 0.0035 13 C11 2.5530 3.3530 -1.1110 C.3 1 UNK 0.0215 14 C12 2.0670 2.1490 -1.9170 C.3 1 UNK 0.0908 15 C13 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1144 16 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2733 17 C14 0.4470 0.4370 1.5710 C.2 1 UNK 0.2421 18 N1 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2030 19 H 3.7180 -1.5100 2.3680 H 1 UNK 0.0333 @BOND 1 1 17 1 2 2 7 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 3 15 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 15 1 11 8 19 1 12 9 14 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 15 18 1 19 16 17 2 20 17 18 am @MOLECULE FDBF02033_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7110 -0.8270 0.3010 N.3 1 UNK -0.2974 2 C 0.1640 0.1120 -0.6820 C.3 1 UNK 0.0691 3 C1 -1.2940 -0.2290 -1.0120 C.3 1 UNK 0.0282 4 C2 -2.2160 -0.2610 0.2330 C.3 1 UNK 0.1018 5 C3 -1.5310 -1.1370 1.3130 C.3 1 UNK 0.0282 6 C4 -0.0580 -0.7790 1.5480 C.3 1 UNK 0.0691 7 O -2.9510 1.9320 -0.2040 O.3 1 UNK -0.4485 8 C5 -2.3440 1.1610 0.7430 C.2 1 UNK 0.3165 9 O1 -1.9540 1.5320 1.8420 O.2 1 UNK -0.2501 10 C6 -3.1370 3.3060 0.1490 C.3 1 UNK 0.2086 11 C7 -3.8170 4.0220 -0.9980 C.3 1 UNK 0.0513 12 H 1.7720 -0.6100 0.4940 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 12 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 1 9 7 10 1 10 7 8 1 11 8 9 2 12 10 11 1 @MOLECULE FDBF02033_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7110 -0.8270 0.3010 N.3 1 UNK -0.2180 2 C 0.1640 0.1120 -0.6820 C.3 1 UNK 0.0889 3 C1 -1.2940 -0.2290 -1.0120 C.3 1 UNK 0.0254 4 C2 -2.2160 -0.2610 0.2330 C.3 1 UNK 0.0738 5 C3 -1.5310 -1.1370 1.3130 C.3 1 UNK 0.0254 6 C4 -0.0580 -0.7790 1.5480 C.3 1 UNK 0.0889 7 O -2.9510 1.9320 -0.2040 O.3 1 UNK -0.4487 8 C5 -2.3440 1.1610 0.7430 C.2 1 UNK 0.3123 9 O1 -1.9540 1.5320 1.8420 O.2 1 UNK -0.2505 10 C6 -3.1370 3.3060 0.1490 C.3 1 UNK 0.2085 11 C7 -3.8170 4.0220 -0.9980 C.3 1 UNK 0.0513 12 H -3.2330 -0.6280 0.0290 H 1 UNK 0.0426 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 12 1 6 4 8 1 7 4 5 1 8 5 6 1 9 7 10 1 10 7 8 1 11 8 9 2 12 10 11 1 @MOLECULE FDBF02035_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7110 -0.8270 0.3010 N.3 1 UNK -0.2724 2 C 0.1640 0.1120 -0.6820 C.3 1 UNK 0.0718 3 C1 -1.2940 -0.2290 -1.0120 C.3 1 UNK 0.0132 4 C2 -2.2160 -0.2610 0.2330 C.3 1 UNK -0.0197 5 C3 -1.5310 -1.1370 1.3130 C.3 1 UNK 0.0132 6 C4 -0.0580 -0.7790 1.5480 C.3 1 UNK 0.0718 7 N1 8.4560 0.4030 0.2350 N.pl3 1 UNK -0.1281 8 C5 7.0900 0.1470 -0.0040 C.ar 1 UNK 0.0891 9 C6 6.2290 1.1960 -0.3260 C.ar 1 UNK 0.0177 10 C7 4.8780 0.9430 -0.5620 C.ar 1 UNK -0.0028 11 C8 4.4030 -0.3570 -0.4740 C.ar 1 UNK -0.0207 12 C9 5.2480 -1.4100 -0.1560 C.ar 1 UNK -0.0028 13 C10 6.5990 -1.1570 0.0810 C.ar 1 UNK 0.0177 14 C11 2.9420 -0.6310 -0.7290 C.3 1 UNK 0.0437 15 C12 2.1220 -0.5380 0.5580 C.3 1 UNK 0.0768 16 H -3.2330 -0.6280 0.0290 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 15 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 16 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 14 1 15 11 12 ar 16 12 13 ar 17 14 15 1 @MOLECULE FDBF02037_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4300 2.3220 1.8870 C.2 1 UNK -0.0346 2 C1 0.5430 3.2130 1.4190 C.2 1 UNK -0.0574 3 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2227 4 C2 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1598 5 C3 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0410 6 C4 2.2350 0.4110 0.3560 C.3 1 UNK 0.0645 7 C5 3.7080 0.7600 0.4260 C.2 1 UNK 0.1532 8 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 9 C6 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0973 10 C7 1.4740 0.8460 1.5960 C.3 1 UNK 0.0328 11 H -0.2850 2.9510 0.7430 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 10 1 3 2 11 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 10 1 10 7 9 1 11 7 8 2 @MOLECULE FDBF02037_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4300 2.3220 1.8870 C.2 1 UNK -0.0257 2 C1 0.5430 3.2130 1.4190 C.2 1 UNK -0.0049 3 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2230 4 C2 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1558 5 C3 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0158 6 C4 2.2350 0.4110 0.3560 C.3 1 UNK 0.0605 7 C5 3.7080 0.7600 0.4260 C.2 1 UNK 0.1529 8 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 9 C6 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0970 10 C7 1.4740 0.8460 1.5960 C.3 1 UNK 0.0331 11 H 1.3930 -1.5260 -0.2860 H 1 UNK 0.0345 @BOND 1 1 2 2 2 1 10 1 3 3 4 1 4 4 9 1 5 4 5 1 6 5 11 1 7 5 6 1 8 6 7 1 9 6 10 1 10 7 9 1 11 7 8 2 @MOLECULE FDBF02038_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4300 2.3220 1.8870 C.2 1 UNK -0.0346 2 C1 0.5430 3.2130 1.4190 C.2 1 UNK -0.0574 3 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2223 4 C2 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1637 5 C3 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0601 6 C4 2.2350 0.4110 0.3560 C.3 1 UNK 0.0685 7 C5 3.7080 0.7600 0.4260 C.2 1 UNK 0.1535 8 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 9 C6 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0977 10 C7 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0235 11 C8 0.2890 -2.6050 0.1140 C.2 1 UNK -0.0048 12 C9 1.4740 0.8460 1.5960 C.3 1 UNK 0.0331 13 H -0.2850 2.9510 0.7430 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 12 1 3 2 13 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 6 12 1 11 7 9 1 12 7 8 2 13 10 11 2 @MOLECULE FDBF02038_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4300 2.3220 1.8870 C.2 1 UNK -0.0257 2 C1 0.5430 3.2130 1.4190 C.2 1 UNK -0.0049 3 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2223 4 C2 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1636 5 C3 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0594 6 C4 2.2350 0.4110 0.3560 C.3 1 UNK 0.0685 7 C5 3.7080 0.7600 0.4260 C.2 1 UNK 0.1535 8 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 9 C6 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0977 10 C7 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0324 11 C8 0.2890 -2.6050 0.1140 C.2 1 UNK -0.0573 12 C9 1.4740 0.8460 1.5960 C.3 1 UNK 0.0338 13 H -0.6150 -3.0150 -0.3590 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 12 1 3 3 4 1 4 4 9 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 9 1 11 7 8 2 12 10 11 2 13 11 13 1 @MOLECULE FDBF02039_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4300 2.3220 1.8870 C.2 1 UNK -0.0306 2 C1 0.5430 3.2130 1.4190 C.2 1 UNK -0.0353 3 C2 1.4740 0.8460 1.5960 C.3 1 UNK 0.0331 4 C3 -0.5860 2.8550 0.4970 C.3 1 UNK -0.0005 5 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2227 6 C4 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1598 7 C5 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0410 8 C6 2.2350 0.4110 0.3560 C.3 1 UNK 0.0646 9 C7 3.7080 0.7600 0.4260 C.2 1 UNK 0.1532 10 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 11 C8 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0973 12 H -0.5500 3.3790 -0.4700 H 1 UNK 0.0361 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 3 8 1 5 4 12 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 11 1 12 9 10 2 @MOLECULE FDBF02039_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4300 2.3220 1.8870 C.2 1 UNK -0.0303 2 C1 0.5430 3.2130 1.4190 C.2 1 UNK -0.0303 3 C2 1.4740 0.8460 1.5960 C.3 1 UNK 0.0328 4 C3 -0.5860 2.8550 0.4970 C.3 1 UNK 0.0303 5 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2230 6 C4 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1558 7 C5 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0158 8 C6 2.2350 0.4110 0.3560 C.3 1 UNK 0.0605 9 C7 3.7080 0.7600 0.4260 C.2 1 UNK 0.1529 10 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 11 C8 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0970 12 H 1.3930 -1.5260 -0.2860 H 1 UNK 0.0345 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 3 8 1 5 5 6 1 6 6 11 1 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 11 1 12 9 10 2 @MOLECULE FDBF02040_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 3.5860 -0.8520 C.3 1 UNK -0.0217 2 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2227 3 C1 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1598 4 C2 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0410 5 C3 2.2350 0.4110 0.3560 C.3 1 UNK 0.0646 6 C4 3.7080 0.7600 0.4260 C.2 1 UNK 0.1532 7 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 8 C5 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0973 9 C6 1.4300 2.3220 1.8870 C.2 1 UNK -0.0303 10 C7 0.5430 3.2130 1.4190 C.2 1 UNK -0.0310 11 C8 1.4740 0.8460 1.5960 C.3 1 UNK 0.0331 12 C9 -0.5860 2.8550 0.4970 C.3 1 UNK 0.0212 13 H -1.3690 3.3390 -1.5260 H 1 UNK 0.0316 @BOND 1 1 13 1 2 1 12 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 8 1 10 6 7 2 11 9 10 2 12 9 11 1 13 10 12 1 @MOLECULE FDBF02040_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 3.5860 -0.8520 C.3 1 UNK 0.0050 2 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2230 3 C1 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1558 4 C2 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0158 5 C3 2.2350 0.4110 0.3560 C.3 1 UNK 0.0605 6 C4 3.7080 0.7600 0.4260 C.2 1 UNK 0.1529 7 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 8 C5 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0970 9 C6 1.4300 2.3220 1.8870 C.2 1 UNK -0.0303 10 C7 0.5430 3.2130 1.4190 C.2 1 UNK -0.0307 11 C8 1.4740 0.8460 1.5960 C.3 1 UNK 0.0328 12 C9 -0.5860 2.8550 0.4970 C.3 1 UNK 0.0257 13 H 1.3930 -1.5260 -0.2860 H 1 UNK 0.0345 @BOND 1 1 12 1 2 2 3 1 3 3 8 1 4 3 4 1 5 4 13 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 8 1 10 6 7 2 11 9 10 2 12 9 11 1 13 10 12 1 @MOLECULE FDBF02041_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4300 2.3220 1.8870 C.2 1 UNK -0.0302 2 C1 0.5430 3.2130 1.4190 C.2 1 UNK -0.0303 3 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2223 4 C2 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1636 5 C3 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0594 6 C4 2.2350 0.4110 0.3560 C.3 1 UNK 0.0685 7 C5 3.7080 0.7600 0.4260 C.2 1 UNK 0.1535 8 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 9 C6 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0977 10 C7 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0324 11 C8 0.2890 -2.6050 0.1140 C.2 1 UNK -0.0573 12 C9 1.4740 0.8460 1.5960 C.3 1 UNK 0.0334 13 C10 -0.5860 2.8550 0.4970 C.3 1 UNK 0.0303 14 H -0.6150 -3.0150 -0.3590 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 12 1 3 2 13 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 6 12 1 11 7 9 1 12 7 8 2 13 10 11 2 14 11 14 1 @MOLECULE FDBF02041_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4300 2.3220 1.8870 C.2 1 UNK -0.0306 2 C1 0.5430 3.2130 1.4190 C.2 1 UNK -0.0353 3 O 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2223 4 C2 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1637 5 C3 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0601 6 C4 2.2350 0.4110 0.3560 C.3 1 UNK 0.0685 7 C5 3.7080 0.7600 0.4260 C.2 1 UNK 0.1535 8 O1 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 9 C6 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0977 10 C7 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0235 11 C8 0.2890 -2.6050 0.1140 C.2 1 UNK -0.0048 12 C9 1.4740 0.8460 1.5960 C.3 1 UNK 0.0334 13 C10 -0.5860 2.8550 0.4970 C.3 1 UNK -0.0005 14 H -0.5500 3.3790 -0.4700 H 1 UNK 0.0361 @BOND 1 1 2 2 2 1 12 1 3 2 13 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 6 12 1 11 7 9 1 12 7 8 2 13 10 11 2 14 13 14 1 @MOLECULE FDBF02043_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.O2 1 UNK 0.0228 2 O 2.7430 -0.9590 -1.8790 O.2 1 UNK -0.1608 3 O1 1.5150 1.1820 -1.3390 O.2 1 UNK -0.1608 4 N 3.9400 0.8810 -0.5370 N.3 1 UNK -0.1625 5 C 3.9070 1.9420 0.5110 C.3 1 UNK 0.0952 6 C1 5.0190 1.5740 1.4850 C.3 1 UNK 0.0206 7 C2 6.0120 0.8280 0.6150 C.3 1 UNK 0.0206 8 C3 5.1040 -0.0090 -0.2720 C.3 1 UNK 0.0952 9 H 2.1710 -0.2670 -0.0140 H 1 UNK 0.2296 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 9 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02043_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.O2 1 UNK 0.0398 2 O 2.7430 -0.9590 -1.8790 O.2 1 UNK -0.1576 3 O1 1.5150 1.1820 -1.3390 O.2 1 UNK -0.1576 4 N 3.9400 0.8810 -0.5370 N.3 1 UNK -0.1597 5 C 3.9070 1.9420 0.5110 C.3 1 UNK 0.0955 6 C1 5.0190 1.5740 1.4850 C.3 1 UNK 0.0206 7 C2 6.0120 0.8280 0.6150 C.3 1 UNK 0.0206 8 C3 5.1040 -0.0090 -0.2720 C.3 1 UNK 0.0955 9 C4 1.9850 -0.5240 0.5830 C.3 1 UNK 0.1438 10 H 1.0240 -1.0400 0.4410 H 1 UNK 0.0592 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 9 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF02043_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8470 1.4270 0.9010 C.3 1 UNK 0.1148 2 S 1.1750 0.1350 -1.4330 S.O2 1 UNK 0.0364 3 O 1.4630 -1.1320 -2.0810 O.2 1 UNK -0.1596 4 O1 1.2880 1.3670 -2.1930 O.2 1 UNK -0.1596 5 N 2.1040 0.2640 0.0140 N.3 1 UNK -0.0854 6 C1 3.1100 1.7910 1.6770 C.3 1 UNK 0.0208 7 C2 4.2440 2.1760 0.7400 C.3 1 UNK 0.0016 8 H 0.1440 0.0800 -1.0530 H 1 UNK 0.2310 @BOND 1 1 5 1 2 1 6 1 3 2 4 2 4 2 3 2 5 2 8 1 6 2 5 1 7 6 7 1 @MOLECULE FDBF02043_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.9810 -0.3290 -1.2950 S.O2 1 UNK 0.0364 2 O -3.4120 -1.6410 -1.5410 O.2 1 UNK -0.1596 3 O1 -5.0780 0.1390 -2.1230 O.2 1 UNK -0.1596 4 N -2.7200 0.8500 -1.2860 N.3 1 UNK -0.0854 5 C -3.0790 2.2410 -0.9060 C.3 1 UNK 0.1147 6 C1 -2.2160 3.2730 -1.6430 C.3 1 UNK 0.0193 7 C2 -2.3660 3.1770 -3.1620 C.3 1 UNK 0.0015 8 C3 -2.4910 4.6990 -1.1630 C.3 1 UNK 0.0015 9 H -4.3300 -0.3150 -0.2520 H 1 UNK 0.2310 @BOND 1 1 3 2 2 1 2 2 3 1 4 1 4 1 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF02043_H_5 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6160 0.0650 1.1950 S.O2 1 UNK 0.0229 2 O 4.7070 0.8530 1.7380 O.2 1 UNK -0.1608 3 O1 2.8360 -0.7790 2.0820 O.2 1 UNK -0.1608 4 C 2.4020 3.2590 -0.9340 C.3 1 UNK 0.0177 5 C1 2.4230 4.0950 0.3460 C.3 1 UNK 0.0015 6 C2 2.9260 4.0730 -2.1180 C.3 1 UNK 0.0015 7 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.1610 8 C3 1.2310 0.5450 -0.0900 C.3 1 UNK 0.1142 9 C4 3.1490 1.9290 -0.7740 C.3 1 UNK 0.0952 10 H 4.0390 -0.5850 0.4150 H 1 UNK 0.2296 @BOND 1 1 7 1 2 1 10 1 3 1 2 2 4 1 3 2 5 4 6 1 6 4 9 1 7 4 5 1 8 7 9 1 9 7 8 1 @MOLECULE FDBF02043_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6160 0.0650 1.1950 S.O2 1 UNK 0.0229 2 O 4.7070 0.8530 1.7380 O.2 1 UNK -0.1608 3 O1 2.8360 -0.7790 2.0820 O.2 1 UNK -0.1608 4 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.1610 5 C 0.2150 0.8140 1.0230 C.3 1 UNK 0.0191 6 C1 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0015 7 C2 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0952 8 C3 3.1490 1.9290 -0.7740 C.3 1 UNK 0.1142 9 H 4.0390 -0.5850 0.4150 H 1 UNK 0.2296 @BOND 1 1 4 1 2 1 9 1 3 1 2 2 4 1 3 2 5 4 8 1 6 4 7 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF02043_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1860 2.6130 0.2600 C.3 1 UNK 0.0952 2 C1 -5.4800 2.9900 -0.4310 C.3 1 UNK 0.0206 3 C2 -3.7260 1.0520 2.0990 C.3 1 UNK 0.0952 4 C3 -4.7320 1.6030 3.0900 C.3 1 UNK 0.0206 5 N -4.2530 1.1970 0.7140 N.3 1 UNK -0.1625 6 S -3.7170 0.0220 -0.4440 S.O2 1 UNK 0.0228 7 O -4.2060 0.4110 -1.7540 O.2 1 UNK -0.1608 8 O1 -4.0030 -1.3050 0.0700 O.2 1 UNK -0.1608 9 H -2.6280 0.1760 -0.4310 H 1 UNK 0.2296 @BOND 1 1 2 1 2 1 5 1 3 3 5 1 4 3 4 1 5 5 6 1 6 6 7 2 7 6 9 1 8 6 8 2 @MOLECULE FDBF02045_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.O2 1 UNK 0.0481 2 O 2.7430 -0.9590 -1.8790 O.2 1 UNK -0.1570 3 O1 1.5150 1.1820 -1.3390 O.2 1 UNK -0.1570 4 N 3.9400 0.8810 -0.5370 N.3 1 UNK -0.1591 5 C 3.9070 1.9420 0.5110 C.3 1 UNK 0.0955 6 C1 5.0190 1.5740 1.4850 C.3 1 UNK 0.0206 7 C2 6.0120 0.8280 0.6150 C.3 1 UNK 0.0206 8 C3 5.1040 -0.0090 -0.2720 C.3 1 UNK 0.0955 9 N1 -3.0380 -2.9370 -0.0850 N.ar 1 UNK -0.2445 10 C4 -1.7270 -2.5340 0.0310 C.ar 1 UNK 0.0807 11 C5 -1.7420 -1.1820 0.3800 C.ar 1 UNK 0.0111 12 C6 -0.5140 -0.5150 0.5620 C.ar 1 UNK -0.0016 13 C7 0.6760 -1.2260 0.3900 C.ar 1 UNK 0.0030 14 C8 0.6650 -2.5730 0.0420 C.ar 1 UNK -0.0010 15 C9 -0.5410 -3.2560 -0.1440 C.ar 1 UNK 0.0188 16 C10 -3.1060 -0.7890 0.4690 C.ar 1 UNK -0.0244 17 C11 -3.8790 -1.8890 0.1780 C.ar 1 UNK 0.0905 18 C12 1.9850 -0.5240 0.5830 C.3 1 UNK 0.1954 19 H -3.4840 0.2120 0.7230 H 1 UNK 0.0646 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 18 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 ar 11 9 17 ar 12 10 15 ar 13 10 11 ar 14 11 16 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 13 18 1 19 14 15 ar 20 16 17 ar 21 16 19 1 @MOLECULE FDBF02045_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.O2 1 UNK 0.0481 2 O 2.7430 -0.9590 -1.8790 O.2 1 UNK -0.1570 3 O1 1.5150 1.1820 -1.3390 O.2 1 UNK -0.1570 4 N 3.9400 0.8810 -0.5370 N.3 1 UNK -0.1591 5 C 3.9070 1.9420 0.5110 C.3 1 UNK 0.0955 6 C1 5.0190 1.5740 1.4850 C.3 1 UNK 0.0206 7 C2 6.0120 0.8280 0.6150 C.3 1 UNK 0.0206 8 C3 5.1040 -0.0090 -0.2720 C.3 1 UNK 0.0955 9 N1 -3.0380 -2.9370 -0.0850 N.ar 1 UNK -0.2442 10 C4 -1.7270 -2.5340 0.0310 C.ar 1 UNK 0.0810 11 C5 -1.7420 -1.1820 0.3800 C.ar 1 UNK 0.0146 12 C6 -0.5140 -0.5150 0.5620 C.ar 1 UNK -0.0013 13 C7 0.6760 -1.2260 0.3900 C.ar 1 UNK 0.0030 14 C8 0.6650 -2.5730 0.0420 C.ar 1 UNK -0.0010 15 C9 -0.5410 -3.2560 -0.1440 C.ar 1 UNK 0.0188 16 C10 -3.1060 -0.7890 0.4690 C.ar 1 UNK -0.0059 17 C11 -3.8790 -1.8890 0.1780 C.ar 1 UNK 0.0942 18 C12 1.9850 -0.5240 0.5830 C.3 1 UNK 0.1954 19 C13 -3.6140 0.5550 0.8110 C.3 1 UNK 0.0018 20 H -3.7520 1.1990 -0.0710 H 1 UNK 0.0362 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 18 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 ar 11 9 17 ar 12 10 15 ar 13 10 11 ar 14 11 16 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 13 18 1 19 14 15 ar 20 16 17 ar 21 16 19 1 22 19 20 1 @MOLECULE FDBF02046_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.7570 -0.6190 -0.4010 O.2 1 UNK -0.2715 2 C -5.5440 -0.4180 -0.3560 C.2 1 UNK 0.2631 3 N -4.6120 -1.4280 -0.4010 N.am 1 UNK -0.0796 4 N1 -3.2700 -1.2590 -0.3810 N.2 1 UNK -0.1605 5 C1 -2.7850 -0.1090 -0.0190 C.2 1 UNK 0.0783 6 C2 -3.6810 1.0230 0.4620 C.3 1 UNK 0.0511 7 C3 -4.9800 0.9750 -0.3280 C.3 1 UNK 0.0946 8 C4 -3.9310 0.8950 1.9660 C.3 1 UNK 0.0069 9 C5 -1.2980 0.0840 -0.0490 C.ar 1 UNK 0.0151 10 C6 -0.7690 1.3540 -0.2580 C.ar 1 UNK 0.0006 11 C7 0.6140 1.5330 -0.2860 C.ar 1 UNK -0.0083 12 C8 1.4620 0.4410 -0.1040 C.ar 1 UNK -0.0451 13 C9 0.9270 -0.8310 0.1050 C.ar 1 UNK -0.0083 14 C10 -0.4560 -1.0100 0.1330 C.ar 1 UNK 0.0006 15 H 2.5530 0.5820 -0.1260 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 4 5 2 6 5 9 1 7 5 6 1 8 6 7 1 9 6 8 1 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 12 ar 14 12 15 1 15 12 13 ar 16 13 14 ar @MOLECULE FDBF02047_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.7570 -0.6190 -0.4010 O.2 1 UNK -0.2715 2 C -5.5440 -0.4180 -0.3560 C.2 1 UNK 0.2631 3 N -4.6120 -1.4280 -0.4010 N.am 1 UNK -0.0802 4 N1 -3.2700 -1.2590 -0.3810 N.2 1 UNK -0.1689 5 C1 -2.7850 -0.1090 -0.0190 C.2 1 UNK 0.0339 6 C2 -3.6810 1.0230 0.4620 C.3 1 UNK 0.0430 7 C3 -4.9800 0.9750 -0.3280 C.3 1 UNK 0.0940 8 C4 -3.9310 0.8950 1.9660 C.3 1 UNK 0.0062 9 H -1.6940 0.0320 -0.0410 H 1 UNK 0.0805 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 4 5 2 6 5 9 1 7 5 6 1 8 6 7 1 9 6 8 1 @MOLECULE FDBF02048_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6250 -0.9360 -0.5140 C.ar 1 UNK -0.0290 2 C1 4.9990 -2.0990 -0.0860 C.ar 1 UNK -0.0074 3 C2 5.7310 -3.0570 0.6140 C.ar 1 UNK -0.0031 4 C3 7.0840 -2.8440 0.8810 C.ar 1 UNK -0.0003 5 C4 7.7040 -1.6720 0.4470 C.ar 1 UNK -0.0004 6 C5 6.9710 -0.7140 -0.2540 C.ar 1 UNK -0.0048 7 N 3.3390 -3.0470 -1.6280 N.3 1 UNK -0.1262 8 C6 3.5520 -2.3490 -0.3590 C.3 1 UNK 0.1353 9 C7 4.8550 0.1130 -1.2720 C.3 1 UNK -0.0001 10 H 4.3900 0.8680 -0.6200 H 1 UNK 0.0361 @BOND 1 1 9 1 2 1 6 ar 3 1 2 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 9 10 1 @MOLECULE FDBF02051_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7820 0.4830 0.3740 C.ar 1 UNK 0.1386 2 C1 3.6470 0.5550 -0.7120 C.ar 1 UNK 0.0369 3 C2 4.6920 -0.3620 -0.8250 C.ar 1 UNK 0.0031 4 C3 4.8640 -1.3460 0.1490 C.ar 1 UNK 0.0002 5 C4 3.9930 -1.4110 1.2360 C.ar 1 UNK 0.0031 6 C5 2.9490 -0.4940 1.3490 C.ar 1 UNK 0.0369 7 C6 1.2150 1.8920 -0.7290 C.3 1 UNK 0.2222 8 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.4740 9 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2431 10 C7 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.1121 11 C8 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0224 12 H -0.9830 0.3160 -0.8320 H 1 UNK 0.1414 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 9 12 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02051_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1030 0.6430 0.2910 N.3 1 UNK -0.2431 2 O 3.5330 -0.6480 0.6050 O.3 1 UNK -0.4740 3 C 2.5020 0.3290 0.5260 C.3 1 UNK 0.2222 4 C1 4.7550 -0.3310 0.1450 C.ar 1 UNK 0.1386 5 C2 5.2120 0.9950 0.1870 C.ar 1 UNK 0.0369 6 C3 6.4800 1.3250 -0.2910 C.ar 1 UNK 0.0031 7 C4 7.3070 0.3320 -0.8170 C.ar 1 UNK 0.0002 8 C5 6.8650 -0.9900 -0.8650 C.ar 1 UNK 0.0031 9 C6 5.5970 -1.3200 -0.3860 C.ar 1 UNK 0.0369 10 C7 1.1430 -0.3630 0.4180 C.3 1 UNK 0.1121 11 C8 0.8630 -1.2580 1.6250 C.3 1 UNK 0.0224 12 H -0.8790 0.1670 0.1510 H 1 UNK 0.1414 @BOND 1 1 12 1 2 1 10 1 3 2 4 1 4 2 3 1 5 3 10 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF02052_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3700 1.4680 0.2740 C.3 1 UNK 0.0863 2 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1122 3 C1 -2.3740 2.5730 1.3180 C.3 1 UNK 0.1119 4 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2964 5 C2 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0686 6 C3 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0185 7 H -0.9830 0.3160 -0.8320 H 1 UNK 0.1233 @BOND 1 1 4 1 2 1 3 1 3 2 3 1 4 4 7 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF02052_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3700 1.4680 0.2740 C.3 1 UNK 0.1058 2 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1121 3 C1 -2.3740 2.5730 1.3180 C.3 1 UNK 0.1136 4 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2223 5 C2 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0510 6 C3 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0142 7 H 0.8040 1.9990 -0.6700 H 1 UNK 0.0499 @BOND 1 1 4 1 2 1 3 1 3 2 3 1 4 4 5 1 5 5 6 1 6 5 7 1 @MOLECULE FDBF02052_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0460 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0895 3 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1122 4 C2 -2.3740 2.5730 1.3180 C.3 1 UNK 0.1121 5 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2756 6 C3 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0719 7 C4 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0187 8 H -1.4950 -0.8540 -0.7490 H 1 UNK 0.0495 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 4 1 5 3 4 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02052_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0894 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0896 3 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1122 4 C2 -2.3740 2.5730 1.3180 C.3 1 UNK 0.1121 5 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2754 6 C3 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0354 7 C4 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0127 8 H 0.8040 1.9990 -0.6700 H 1 UNK 0.0484 @BOND 1 1 5 1 2 2 5 1 3 2 4 1 4 3 4 1 5 5 6 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF02053_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0350 -0.0860 -0.4720 C.ar 1 UNK -0.0061 2 C1 -3.4950 -1.3930 -0.4010 C.ar 1 UNK -0.0029 3 C2 -4.8010 -1.6400 0.0230 C.ar 1 UNK -0.0003 4 C3 -5.6330 -0.5770 0.3710 C.ar 1 UNK -0.0000 5 C4 -5.1610 0.7330 0.2960 C.ar 1 UNK -0.0003 6 C5 -3.8550 0.9800 -0.1280 C.ar 1 UNK -0.0029 7 C6 -1.6250 0.1800 -0.9290 C.3 1 UNK 0.0991 8 C7 1.6710 0.2720 0.8740 C.3 1 UNK -0.0103 9 N -0.6840 0.1940 0.1890 N.3 1 UNK -0.2694 10 C8 -1.0420 1.2350 1.1500 C.3 1 UNK 0.0898 11 C9 0.6830 0.4000 -0.2990 C.3 1 UNK 0.0537 12 C10 0.7510 1.7690 -0.9760 C.3 1 UNK 0.0170 13 H 2.6990 0.0370 0.5610 H 1 UNK 0.0326 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 8 11 1 10 8 13 1 11 9 11 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF02053_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.1149 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK -0.0089 3 C2 -1.6860 -1.1900 -0.6240 C.ar 1 UNK -0.0048 4 C3 -0.9670 -2.1800 0.0320 C.ar 1 UNK -0.0029 5 C4 -1.6210 -3.3350 0.4600 C.ar 1 UNK -0.0003 6 C5 -2.9870 -3.4890 0.2270 C.ar 1 UNK -0.0000 7 C6 -3.7000 -2.4890 -0.4340 C.ar 1 UNK -0.0003 8 C7 -3.0460 -1.3330 -0.8620 C.ar 1 UNK -0.0029 9 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2150 10 C8 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0690 11 C9 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0185 12 H 1.6330 1.4990 0.2100 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 9 1 3 2 10 1 4 2 12 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 12 10 11 1 @MOLECULE FDBF02053_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0956 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK 0.0171 3 C2 -1.6860 -1.1900 -0.6240 C.ar 1 UNK -0.0064 4 C3 -0.9670 -2.1800 0.0320 C.ar 1 UNK -0.0029 5 C4 -1.6210 -3.3350 0.4600 C.ar 1 UNK -0.0003 6 C5 -2.9870 -3.4890 0.2270 C.ar 1 UNK -0.0000 7 C6 -3.7000 -2.4890 -0.4340 C.ar 1 UNK -0.0003 8 C7 -3.0460 -1.3330 -0.8620 C.ar 1 UNK -0.0029 9 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2948 10 C8 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0543 11 C9 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0171 12 H -2.0290 1.3770 0.1900 H 1 UNK 0.1235 @BOND 1 1 3 1 2 1 9 1 3 2 10 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF02053_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0989 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0462 3 C2 1.2150 1.8920 -0.7290 C.3 1 UNK 0.0173 4 C3 -1.6860 -1.1900 -0.6240 C.ar 1 UNK -0.0061 5 C4 -0.9670 -2.1800 0.0320 C.ar 1 UNK -0.0029 6 C5 -1.6210 -3.3350 0.4600 C.ar 1 UNK -0.0003 7 C6 -2.9870 -3.4890 0.2270 C.ar 1 UNK -0.0000 8 C7 -3.7000 -2.4890 -0.4340 C.ar 1 UNK -0.0003 9 C8 -3.0460 -1.3330 -0.8620 C.ar 1 UNK -0.0029 10 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2742 11 C9 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0576 12 C10 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0173 13 H -2.3730 2.2670 1.0290 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 10 1 3 2 10 1 4 2 13 1 5 3 11 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 13 11 12 1 @MOLECULE FDBF02053_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0991 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0898 3 C2 1.2150 1.8920 -0.7290 C.3 1 UNK -0.0103 4 C3 -1.6860 -1.1900 -0.6240 C.ar 1 UNK -0.0061 5 C4 -0.9670 -2.1800 0.0320 C.ar 1 UNK -0.0029 6 C5 -1.6210 -3.3350 0.4600 C.ar 1 UNK -0.0003 7 C6 -2.9870 -3.4890 0.2270 C.ar 1 UNK -0.0000 8 C7 -3.7000 -2.4890 -0.4340 C.ar 1 UNK -0.0003 9 C8 -3.0460 -1.3330 -0.8620 C.ar 1 UNK -0.0029 10 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2694 11 C9 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0537 12 C10 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0170 13 H 1.6330 1.4990 0.2100 H 1 UNK 0.0326 @BOND 1 1 4 1 2 1 10 1 3 2 10 1 4 3 11 1 5 3 13 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 13 11 12 1 @MOLECULE FDBF02055_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0897 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0897 3 C2 1.2150 1.8920 -0.7290 C.3 1 UNK 0.1530 4 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.3806 5 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2693 6 C3 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0871 7 C4 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0200 8 H 2.5800 0.6610 0.3960 H 1 UNK 0.2105 @BOND 1 1 5 1 2 2 5 1 3 3 6 1 4 3 4 1 5 4 8 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02055_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0790 -1.1380 0.2410 N.3 1 UNK -0.2157 2 C 3.2500 -1.6400 -0.4560 C.3 1 UNK 0.1075 3 C1 1.9770 0.3190 0.0920 C.3 1 UNK 0.0991 4 C2 1.8750 0.6360 -1.4010 C.3 1 UNK 0.0211 5 O 0.6790 2.2620 0.7870 O.3 1 UNK -0.2262 6 C3 0.7610 0.8380 0.8930 C.3 1 UNK 0.1466 7 H -0.2030 0.4380 0.5430 H 1 UNK 0.0676 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 6 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF02055_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9750 0.7710 0.0570 C.3 1 UNK 0.0630 2 C1 1.1400 1.8140 -0.3900 C.3 1 UNK 0.1054 3 C2 0.4590 3.1820 -0.3230 C.3 1 UNK 0.0216 4 O 3.3610 2.7120 -0.8480 O.3 1 UNK -0.2189 5 C3 2.6240 1.8680 0.0400 C.3 1 UNK 0.1993 6 N 0.4050 0.8980 0.4920 N.3 1 UNK -0.2213 7 H -1.5340 0.0900 0.7150 H 1 UNK 0.0510 @BOND 1 1 6 1 2 1 7 1 3 2 3 1 4 2 5 1 5 2 6 1 6 4 5 1 @MOLECULE FDBF02055_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0630 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK 0.1993 3 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.2189 4 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2213 5 C2 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.1054 6 C3 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0216 7 H -1.4950 -0.8540 -0.7490 H 1 UNK 0.0510 @BOND 1 1 7 1 2 1 4 1 3 2 5 1 4 2 3 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF02055_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.1075 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK 0.1544 3 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.3805 4 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2154 5 C2 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.1021 6 C3 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0215 7 H 2.5800 0.6610 0.3960 H 1 UNK 0.2105 @BOND 1 1 4 1 2 2 5 1 3 2 3 1 4 3 7 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF02055_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0859 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK 0.1976 3 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.2189 4 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2953 5 C2 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0875 6 C3 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0199 7 H -2.0290 1.3770 0.1900 H 1 UNK 0.1233 @BOND 1 1 4 1 2 2 5 1 3 2 3 1 4 4 5 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF02055_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3700 1.4680 0.2740 C.3 1 UNK 0.0630 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK 0.1993 3 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.2189 4 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2213 5 C2 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.1054 6 C3 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0216 7 H -2.3730 2.2670 1.0290 H 1 UNK 0.0510 @BOND 1 1 4 1 2 1 7 1 3 2 5 1 4 2 3 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF02055_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3700 1.4680 0.2740 C.3 1 UNK 0.0859 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK 0.1976 3 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.2189 4 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2953 5 C2 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0875 6 C3 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0199 7 H -0.9830 0.3160 -0.8320 H 1 UNK 0.1233 @BOND 1 1 4 1 2 2 5 1 3 2 3 1 4 4 7 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF02055_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0460 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0894 3 C2 1.2150 1.8920 -0.7290 C.3 1 UNK 0.1979 4 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.2189 5 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2744 6 C3 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0905 7 C4 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0201 8 H -1.4950 -0.8540 -0.7490 H 1 UNK 0.0495 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 3 6 1 5 3 4 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02055_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0894 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0460 3 C2 1.2150 1.8920 -0.7290 C.3 1 UNK 0.1979 4 O 1.7560 1.3840 0.4850 O.3 1 UNK -0.2189 5 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2744 6 C3 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0905 7 C4 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0201 8 H -2.3730 2.2670 1.0290 H 1 UNK 0.0495 @BOND 1 1 5 1 2 2 5 1 3 2 8 1 4 3 6 1 5 3 4 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02056_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3700 1.4680 0.2740 C.3 1 UNK 0.1061 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK -0.0089 3 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1121 4 C2 -2.3740 2.5730 1.3180 C.3 1 UNK 0.1136 5 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2185 6 C3 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0687 7 C4 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0185 8 H 1.6330 1.4990 0.2100 H 1 UNK 0.0327 @BOND 1 1 5 1 2 1 4 1 3 2 6 1 4 2 8 1 5 3 4 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02056_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3700 1.4680 0.2740 C.3 1 UNK 0.0863 2 C1 1.2150 1.8920 -0.7290 C.3 1 UNK 0.0171 3 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1122 4 C2 -2.3740 2.5730 1.3180 C.3 1 UNK 0.1119 5 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2975 6 C3 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0541 7 C4 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0171 8 H -0.9830 0.3160 -0.8320 H 1 UNK 0.1232 @BOND 1 1 5 1 2 1 4 1 3 2 6 1 4 3 4 1 5 5 8 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02056_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0459 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0895 3 C2 1.2150 1.8920 -0.7290 C.3 1 UNK 0.0173 4 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1122 5 C3 -2.3740 2.5730 1.3180 C.3 1 UNK 0.1121 6 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2768 7 C4 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0573 8 C5 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0173 9 H -1.4950 -0.8540 -0.7490 H 1 UNK 0.0495 @BOND 1 1 9 1 2 1 6 1 3 2 6 1 4 2 5 1 5 3 7 1 6 4 5 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02056_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 0.0570 -1.0860 C.3 1 UNK 0.0896 2 C1 -2.3700 1.4680 0.2740 C.3 1 UNK 0.0898 3 C2 1.2150 1.8920 -0.7290 C.3 1 UNK -0.0103 4 Cl -4.0440 3.0110 1.7480 Cl 1 UNK -0.1122 5 C3 -2.3740 2.5730 1.3180 C.3 1 UNK 0.1121 6 N -0.9940 1.1020 -0.0630 N.3 1 UNK -0.2720 7 C4 -0.2500 2.2750 -0.5190 C.3 1 UNK 0.0534 8 C5 -0.8800 2.8310 -1.7970 C.3 1 UNK 0.0170 9 H 1.6330 1.4990 0.2100 H 1 UNK 0.0326 @BOND 1 1 6 1 2 2 6 1 3 2 5 1 4 3 7 1 5 3 9 1 6 4 5 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02059_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.5700 -1.5650 0.3940 O.3 1 UNK -0.2253 2 C -7.4460 -1.1060 -0.3710 C.3 1 UNK 0.1304 3 C1 -7.2760 -2.0960 -1.5290 C.3 1 UNK 0.0333 4 C2 -7.8230 0.2730 -0.9320 C.3 1 UNK 0.0333 5 C3 -4.2620 0.5260 0.1830 C.2 1 UNK -0.0573 6 C4 -4.9440 -0.5870 -0.1300 C.2 1 UNK -0.0329 7 C5 -6.2090 -1.0220 0.5750 C.3 1 UNK 0.0494 8 C6 -5.9360 -2.3350 1.3220 C.3 1 UNK 0.0072 9 H -3.3400 0.8420 -0.3270 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 7 1 5 5 9 1 6 5 6 2 7 6 7 1 8 7 8 1 @MOLECULE FDBF02059_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2295 2 C 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1126 3 C1 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0289 4 C2 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0048 5 C3 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0239 6 C4 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0524 7 H 2.4470 -3.0290 0.3880 H 1 UNK 0.0643 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 2 7 1 5 4 5 2 6 5 6 1 @MOLECULE FDBF02059_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2228 2 C 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1564 3 C1 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0358 4 C2 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0573 5 C3 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0324 6 C4 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0582 7 H 3.1630 1.3130 0.1730 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 4 7 1 5 4 5 2 6 5 6 1 @MOLECULE FDBF02059_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2253 2 C 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1308 3 C1 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0333 4 C2 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0557 5 C3 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0573 6 C4 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0325 7 C5 2.0350 -2.9650 0.2240 C.3 1 UNK 0.0333 8 H 3.1630 1.3130 0.1730 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 2 4 1 5 4 6 1 6 5 8 1 7 5 6 2 @MOLECULE FDBF02059_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2257 2 C 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1268 3 C1 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0329 4 C2 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0561 5 C3 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0048 6 C4 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0236 7 C5 2.0350 -2.9650 0.2240 C.3 1 UNK 0.0045 8 H 1.9770 -2.9120 -0.8740 H 1 UNK 0.0337 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 2 4 1 5 4 6 1 6 5 6 2 7 7 8 1 @MOLECULE FDBF02060_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2253 2 C 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1304 3 C1 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0333 4 C2 1.9540 -2.8900 -1.3070 C.3 1 UNK -0.0239 5 C3 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0048 6 C4 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0236 7 C5 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0564 8 C6 2.0350 -2.9650 0.2240 C.3 1 UNK 0.0262 9 H 0.9290 -2.6710 -1.6400 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 2 7 1 5 4 9 1 6 4 8 1 7 5 6 2 8 6 7 1 @MOLECULE FDBF02060_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2253 2 C 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1307 3 C1 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0333 4 C2 1.9540 -2.8900 -1.3070 C.3 1 UNK 0.0026 5 C3 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0573 6 C4 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0325 7 C5 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0557 8 C6 2.0350 -2.9650 0.2240 C.3 1 UNK 0.0308 9 H 3.1630 1.3130 0.1730 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 2 7 1 5 4 8 1 6 5 9 1 7 5 6 2 8 6 7 1 @MOLECULE FDBF02061_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5280 -2.5850 -1.7700 C.3 1 UNK 0.0001 2 C1 0.4450 -2.4770 -3.2840 C.3 1 UNK 0.0000 3 C2 2.0350 -2.9650 0.2240 C.3 1 UNK 0.0264 4 C3 1.9540 -2.8900 -1.3070 C.3 1 UNK 0.0022 5 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2299 6 C4 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1086 7 C5 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0286 8 H 4.0980 -2.3480 0.4780 H 1 UNK 0.0640 @BOND 1 1 2 1 2 1 4 1 3 3 4 1 4 3 6 1 5 5 6 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF02061_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5280 -2.5850 -1.7700 C.3 1 UNK 0.0001 2 C1 0.4450 -2.4770 -3.2840 C.3 1 UNK 0.0000 3 O 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2260 4 C2 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1228 5 C3 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0326 6 C4 1.9540 -2.8900 -1.3070 C.3 1 UNK 0.0025 7 C5 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0042 8 C6 2.0350 -2.9650 0.2240 C.3 1 UNK 0.0301 9 H 3.9860 -1.0130 0.6450 H 1 UNK 0.0337 @BOND 1 1 2 1 2 1 6 1 3 3 4 1 4 4 8 1 5 4 5 1 6 4 7 1 7 6 8 1 8 7 9 1 @MOLECULE FDBF02063_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1633 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0555 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0421 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1493 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2963 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0973 8 C5 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0284 9 C6 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0303 10 C7 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0303 11 H 0.8170 1.5650 0.2460 H 1 UNK 0.0395 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 11 1 8 5 6 2 9 5 7 1 10 8 9 2 11 9 10 1 @MOLECULE FDBF02063_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1637 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0598 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0715 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1536 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0977 8 C5 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0284 9 C6 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0352 10 C7 4.3590 -2.0050 0.3500 C.3 1 UNK -0.0005 11 H 3.7200 -2.8440 0.6630 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 2 8 5 7 1 9 8 9 2 10 9 10 1 11 10 11 1 @MOLECULE FDBF02063_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1633 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0555 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0421 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1493 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2963 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0973 8 O2 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2228 9 C5 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1564 10 C6 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0358 11 C7 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0283 12 C8 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0280 13 C9 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0585 14 H 0.8170 1.5650 0.2460 H 1 UNK 0.0395 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 11 1 6 4 5 1 7 4 14 1 8 5 6 2 9 5 7 1 10 8 9 1 11 9 10 1 12 9 13 1 13 11 12 2 14 12 13 1 @MOLECULE FDBF02063_H_4 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1637 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0598 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0715 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1536 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0977 8 O2 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2295 9 C5 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1126 10 C6 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0289 11 C7 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0280 12 C8 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0284 13 C9 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0521 14 H 2.4470 -3.0290 0.3880 H 1 UNK 0.0643 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 2 8 5 7 1 9 8 9 1 10 9 10 1 11 9 13 1 12 9 14 1 13 11 12 2 14 12 13 1 @MOLECULE FDBF02063_H_5 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1633 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0555 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0421 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1493 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2963 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0973 8 O2 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2253 9 C5 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1308 10 C6 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0333 11 C7 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0283 12 C8 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0281 13 C9 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0561 14 C10 2.0350 -2.9650 0.2240 C.3 1 UNK 0.0333 15 H 0.8170 1.5650 0.2460 H 1 UNK 0.0395 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 11 1 6 4 5 1 7 4 15 1 8 5 6 2 9 5 7 1 10 8 9 1 11 9 14 1 12 9 10 1 13 9 13 1 14 11 12 2 15 12 13 1 @MOLECULE FDBF02063_H_6 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1637 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0598 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0715 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1536 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0977 8 O2 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2257 9 C5 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1268 10 C6 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0329 11 C7 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0280 12 C8 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0281 13 C9 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0557 14 C10 2.0350 -2.9650 0.2240 C.3 1 UNK 0.0045 15 H 1.9770 -2.9120 -0.8740 H 1 UNK 0.0337 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 2 8 5 7 1 9 8 9 1 10 9 14 1 11 9 10 1 12 9 13 1 13 11 12 2 14 12 13 1 15 14 15 1 @MOLECULE FDBF02064_H_10 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1636 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0594 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0642 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1532 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0976 8 C5 0.4980 1.4020 0.4640 C.3 1 UNK 0.0077 9 C6 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0284 10 C7 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0352 11 C8 -0.8120 1.4780 -0.3200 C.3 1 UNK 0.0004 12 C9 -1.9670 0.8520 0.4630 C.3 1 UNK 0.0000 13 C10 4.3590 -2.0050 0.3500 C.3 1 UNK -0.0005 14 H 3.7200 -2.8440 0.6630 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 8 1 8 5 6 2 9 5 7 1 10 8 11 1 11 9 10 2 12 10 13 1 13 11 12 1 14 13 14 1 @MOLECULE FDBF02064_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1636 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0591 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0600 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1529 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0976 8 C5 0.4980 1.4020 0.4640 C.3 1 UNK -0.0186 9 C6 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0281 10 C7 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0303 11 C8 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0303 12 H -0.4440 1.4570 -0.1000 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 8 1 8 5 6 2 9 5 7 1 10 8 12 1 11 9 10 2 12 10 11 1 @MOLECULE FDBF02064_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1636 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0594 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0642 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1532 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0976 8 C5 0.4980 1.4020 0.4640 C.3 1 UNK 0.0082 9 C6 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0284 10 C7 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0352 11 C8 4.3590 -2.0050 0.3500 C.3 1 UNK -0.0005 12 H 3.7200 -2.8440 0.6630 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 8 1 8 5 6 2 9 5 7 1 10 9 10 2 11 10 11 1 12 11 12 1 @MOLECULE FDBF02064_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1636 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0594 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0642 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1532 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0976 8 O2 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2295 9 C5 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1126 10 C6 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0289 11 C7 0.4980 1.4020 0.4640 C.3 1 UNK 0.0082 12 C8 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0280 13 C9 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0284 14 C10 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0521 15 H 2.4470 -3.0290 0.3880 H 1 UNK 0.0643 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 12 1 6 4 5 1 7 4 11 1 8 5 6 2 9 5 7 1 10 8 9 1 11 9 10 1 12 9 14 1 13 9 15 1 14 12 13 2 15 13 14 1 @MOLECULE FDBF02064_H_4 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1636 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0591 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0600 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1529 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0976 8 O2 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2228 9 C5 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1564 10 C6 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0358 11 C7 0.4980 1.4020 0.4640 C.3 1 UNK -0.0186 12 C8 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0280 13 C9 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0280 14 C10 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0585 15 H -0.4440 1.4570 -0.1000 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 12 1 6 4 5 1 7 4 11 1 8 5 6 2 9 5 7 1 10 8 9 1 11 9 10 1 12 9 14 1 13 11 15 1 14 12 13 2 15 13 14 1 @MOLECULE FDBF02064_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1636 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0594 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0638 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1532 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0976 8 C5 0.4980 1.4020 0.4640 C.3 1 UNK 0.0032 9 C6 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0280 10 C7 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0303 11 C8 -0.8120 1.4780 -0.3200 C.3 1 UNK -0.0259 12 C9 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0303 13 H -1.6430 1.0280 0.2430 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 8 1 8 5 6 2 9 5 7 1 10 8 11 1 11 9 10 2 12 10 12 1 13 11 13 1 @MOLECULE FDBF02064_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1636 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0594 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0642 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1532 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0976 8 C5 0.4980 1.4020 0.4640 C.3 1 UNK 0.0077 9 C6 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0284 10 C7 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0352 11 C8 -0.8120 1.4780 -0.3200 C.3 1 UNK 0.0005 12 C9 4.3590 -2.0050 0.3500 C.3 1 UNK -0.0005 13 H 3.7200 -2.8440 0.6630 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 8 1 8 5 6 2 9 5 7 1 10 8 11 1 11 9 10 2 12 10 12 1 13 12 13 1 @MOLECULE FDBF02064_H_7 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1636 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0591 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0600 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1529 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0976 8 O2 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2253 9 C5 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1308 10 C6 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0333 11 C7 0.4980 1.4020 0.4640 C.3 1 UNK -0.0186 12 C8 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0280 13 C9 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0281 14 C10 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0561 15 C11 2.0350 -2.9650 0.2240 C.3 1 UNK 0.0333 16 H -0.4440 1.4570 -0.1000 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 12 1 6 4 5 1 7 4 11 1 8 5 6 2 9 5 7 1 10 8 9 1 11 9 15 1 12 9 10 1 13 9 14 1 14 11 16 1 15 12 13 2 16 13 14 1 @MOLECULE FDBF02064_H_8 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1636 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0594 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0642 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1532 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0976 8 O2 3.3800 -3.1980 2.2190 O.3 1 UNK -0.2257 9 C5 3.4590 -3.1870 0.7910 C.3 1 UNK 0.1268 10 C6 4.0380 -4.5360 0.3490 C.3 1 UNK 0.0329 11 C7 0.4980 1.4020 0.4640 C.3 1 UNK 0.0082 12 C8 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0280 13 C9 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0281 14 C10 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0557 15 C11 2.0350 -2.9650 0.2240 C.3 1 UNK 0.0045 16 H 1.9770 -2.9120 -0.8740 H 1 UNK 0.0337 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 12 1 6 4 5 1 7 4 11 1 8 5 6 2 9 5 7 1 10 8 9 1 11 9 15 1 12 9 10 1 13 9 14 1 14 12 13 2 15 13 14 1 16 15 16 1 @MOLECULE FDBF02064_H_9 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0750 2.9280 0.6030 O.3 1 UNK -0.2223 2 C 3.9260 2.8120 -0.2220 C.3 1 UNK 0.1636 3 C1 3.0300 1.6700 0.2780 C.3 1 UNK 0.0594 4 C2 1.6550 1.9920 -0.3250 C.3 1 UNK 0.0642 5 C3 1.6670 3.5070 -0.2920 C.2 1 UNK 0.1532 6 O1 0.6710 4.2100 -0.4120 O.2 1 UNK -0.2960 7 C4 3.0560 4.0610 -0.1060 C.3 1 UNK 0.0976 8 C5 0.4980 1.4020 0.4640 C.3 1 UNK 0.0074 9 C6 3.5320 0.3190 -0.1210 C.2 1 UNK -0.0280 10 C7 3.8480 -0.6470 0.7530 C.2 1 UNK -0.0303 11 C8 -0.8120 1.4780 -0.3200 C.3 1 UNK -0.0041 12 C9 -1.9670 0.8520 0.4630 C.3 1 UNK -0.0264 13 C10 4.3590 -2.0050 0.3500 C.3 1 UNK 0.0303 14 H -2.9050 0.8850 -0.1120 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 8 1 8 5 6 2 9 5 7 1 10 8 11 1 11 9 10 2 12 10 13 1 13 11 12 1 14 12 14 1 @MOLECULE FDBF02065_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.7190 -5.8950 -1.3930 F 1 UNK -0.1658 2 C 1.0820 -4.6450 -1.7910 C.3 1 UNK 0.4200 3 F1 -0.0310 -3.9520 -2.1510 F 1 UNK -0.1658 4 F2 1.9110 -4.7470 -2.8650 F 1 UNK -0.1658 5 N 3.2720 -2.1840 0.0660 N.ar 1 UNK -0.2522 6 C1 3.1190 -2.5570 1.3530 C.ar 1 UNK 0.0367 7 C2 2.2630 -3.6080 1.6910 C.ar 1 UNK 0.0106 8 C3 1.5950 -4.2940 0.6740 C.ar 1 UNK 0.0063 9 C4 1.7890 -3.9090 -0.6550 C.ar 1 UNK 0.0905 10 C5 2.6430 -2.8380 -0.9330 C.ar 1 UNK 0.1019 11 H 3.6500 -2.0090 2.1450 H 1 UNK 0.0836 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 2 9 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02069_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0077 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4477 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.2162 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.1124 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1643 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1521 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3232 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 10 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0322 @BOND 1 1 10 1 2 1 7 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 2 9 7 8 1 10 8 9 2 @MOLECULE FDBF02069_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4558 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1551 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.1042 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1642 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3232 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 10 H 9.4340 3.3160 -0.2370 H 1 UNK 0.0782 @BOND 1 1 7 1 2 2 8 1 3 2 3 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 2 9 7 8 1 10 8 9 2 @MOLECULE FDBF02070_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.9730 -1.6740 2.6280 S.3 1 UNK 0.0844 2 O 4.3300 -2.6000 3.6860 O.3 1 UNK -0.0562 3 O1 3.2160 -0.4790 2.9430 O.3 1 UNK -0.0562 4 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.1013 5 C 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0437 6 C1 7.2990 -1.6800 0.6390 C.ar 1 UNK 0.0097 7 C2 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0899 8 C3 5.9240 -3.5130 1.3970 C.ar 1 UNK 0.0180 9 C4 6.8180 -4.4190 0.8200 C.ar 1 UNK 0.0008 10 C5 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0082 11 H 9.0960 -2.2180 -0.4630 H 1 UNK 0.0630 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 4 7 1 5 5 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02070_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.3760 0.7470 -1.5160 S.3 1 UNK 0.0844 2 O -6.6510 0.7700 -0.8280 O.3 1 UNK -0.0562 3 O1 -5.3000 1.0100 -2.9410 O.3 1 UNK -0.0562 4 N -4.5250 -0.7120 -1.1910 N.pl3 1 UNK -0.1019 5 C -3.6080 -1.3140 1.0160 C.ar 1 UNK -0.0283 6 C1 -4.6640 -1.3060 0.1040 C.ar 1 UNK 0.0827 7 C2 -5.8850 -1.8860 0.4470 C.ar 1 UNK 0.0174 8 C3 -6.0510 -2.4730 1.7010 C.ar 1 UNK 0.0013 9 C4 -4.9960 -2.4800 2.6130 C.ar 1 UNK -0.0005 10 C5 -3.7740 -1.9010 2.2700 C.ar 1 UNK -0.0070 11 H -2.6360 -0.8630 0.7670 H 1 UNK 0.0644 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 4 6 1 5 5 6 ar 6 5 11 1 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02072_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0179 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4519 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1720 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.1082 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1655 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2953 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3244 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 10 H 10.1520 3.9330 -1.1600 H 1 UNK 0.0349 @BOND 1 1 10 1 2 1 3 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 2 9 7 8 1 10 8 9 2 @MOLECULE FDBF02072_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0398 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4589 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1251 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.1011 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1651 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3241 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 10 H 8.6170 2.0680 0.7700 H 1 UNK 0.0750 @BOND 1 1 3 1 2 2 8 1 3 2 3 1 4 3 4 1 5 3 10 1 6 4 5 1 7 5 7 1 8 5 6 2 9 7 8 1 10 8 9 2 @MOLECULE FDBF02072_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0478 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4517 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1763 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.1082 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1606 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2957 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1348 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3194 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 10 H 9.4690 -1.6710 -0.6590 H 1 UNK 0.0504 @BOND 1 1 3 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 2 8 7 8 1 9 7 10 1 10 8 9 2 @MOLECULE FDBF02072_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0179 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4519 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1720 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.1082 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1655 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2953 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3244 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 10 H 7.3130 2.2870 0.8270 H 1 UNK 0.0349 @BOND 1 1 3 1 2 1 10 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 2 9 7 8 1 10 8 9 2 @MOLECULE FDBF02072_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0478 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4517 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1763 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.1082 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1606 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2957 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1348 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3194 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 10 H 9.4690 -1.6710 -0.6590 H 1 UNK 0.0504 @BOND 1 1 3 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 2 8 7 8 1 9 7 10 1 10 8 9 2 @MOLECULE FDBF02072_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0144 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0438 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4553 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1391 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1654 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2953 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3243 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 H 10.1520 3.9330 -1.1600 H 1 UNK 0.0348 @BOND 1 1 11 1 2 1 4 1 3 2 4 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 2 @MOLECULE FDBF02072_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0438 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0144 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4553 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1391 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1654 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2953 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3243 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 H 7.3130 2.2870 0.8270 H 1 UNK 0.0348 @BOND 1 1 4 1 2 2 4 1 3 2 11 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 2 @MOLECULE FDBF02072_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0441 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0441 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4552 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1431 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1604 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2957 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1347 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3193 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 11 H 9.4690 -1.6710 -0.6590 H 1 UNK 0.0504 @BOND 1 1 4 1 2 2 4 1 3 3 9 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 8 1 8 6 7 2 9 8 9 1 10 8 11 1 11 9 10 2 @MOLECULE FDBF02077_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0048 2 C1 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0033 3 C2 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0003 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4477 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.2162 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1124 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1643 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1524 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3232 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 12 H 8.5490 -2.4380 -0.1440 H 1 UNK 0.0325 @BOND 1 1 2 1 2 1 9 1 3 1 12 1 4 2 3 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 2 11 9 10 1 12 10 11 2 @MOLECULE FDBF02077_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0186 2 C1 9.4990 -2.6280 -2.1070 C.3 1 UNK 0.0010 3 C2 10.8740 -2.3270 -2.7320 C.3 1 UNK 0.0000 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4558 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1551 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1042 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1642 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3232 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 12 H 9.4340 3.3160 -0.2370 H 1 UNK 0.0782 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 4 10 1 5 4 5 1 6 5 12 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 2 11 9 10 1 12 10 11 2 @MOLECULE FDBF02078_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0177 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4477 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.2162 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.1124 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1647 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1564 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3236 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 10 C6 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0255 11 C7 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0046 12 C8 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0003 13 C9 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0000 14 C10 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0003 15 C11 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0046 16 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0371 @BOND 1 1 16 1 2 1 7 1 3 1 10 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 7 1 9 5 6 2 10 7 8 1 11 8 9 2 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF02078_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0449 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4558 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1551 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.1042 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1645 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1606 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3235 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 10 C6 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0212 11 C7 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0042 12 C8 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0003 13 C9 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0000 14 C10 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0003 15 C11 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0042 16 H 9.4340 3.3160 -0.2370 H 1 UNK 0.0782 @BOND 1 1 7 1 2 1 10 1 3 2 8 1 4 2 3 1 5 3 16 1 6 3 4 1 7 4 5 1 8 5 7 1 9 5 6 2 10 7 8 1 11 8 9 2 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF02078_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0449 2 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4477 3 C1 9.3110 2.2360 -0.0660 C.3 1 UNK 0.2162 4 C2 10.6650 1.5780 0.2750 C.3 1 UNK 0.1124 5 C3 10.5340 0.0780 0.2290 C.2 1 UNK 0.1650 6 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 7 C4 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1606 8 C5 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3239 9 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 10 C6 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0218 11 C7 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0126 12 C8 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0454 13 C9 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0083 14 C10 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0009 15 C11 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0043 16 H 5.4670 -1.4060 1.7460 H 1 UNK 0.0630 @BOND 1 1 7 1 2 1 10 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 2 9 7 8 1 10 8 9 2 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 12 16 1 16 13 14 ar 17 14 15 ar @MOLECULE FDBF02079_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.9730 -1.6740 2.6280 S.O2 1 UNK 0.1095 2 O 4.3300 -2.6000 3.6860 O.2 1 UNK -0.1468 3 O1 3.2160 -0.4790 2.9430 O.2 1 UNK -0.1468 4 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.0952 5 C 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0437 6 C1 7.2990 -1.6800 0.6390 C.ar 1 UNK 0.0097 7 C2 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0905 8 C3 5.9240 -3.5130 1.3970 C.ar 1 UNK 0.0180 9 C4 6.8180 -4.4190 0.8200 C.ar 1 UNK 0.0008 10 C5 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0082 11 N1 3.2720 -2.1840 0.0660 N.ar 1 UNK -0.2242 12 C6 3.1190 -2.5570 1.3530 C.ar 1 UNK 0.2079 13 C7 2.2630 -3.6080 1.6910 C.ar 1 UNK 0.0399 14 C8 1.5950 -4.2940 0.6740 C.ar 1 UNK 0.0046 15 C9 1.7890 -3.9090 -0.6550 C.ar 1 UNK 0.0208 16 C10 2.6430 -2.8380 -0.9330 C.ar 1 UNK 0.1004 17 H 9.0960 -2.2180 -0.4630 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 4 1 3 1 3 2 4 1 2 2 5 4 7 1 6 5 17 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02079_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.9730 -1.6740 2.6280 S.O2 1 UNK 0.1095 2 O 4.3300 -2.6000 3.6860 O.2 1 UNK -0.1468 3 O1 3.2160 -0.4790 2.9430 O.2 1 UNK -0.1468 4 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.0952 5 C 8.1990 -2.5800 0.0610 C.ar 1 UNK 0.0014 6 C1 7.2990 -1.6800 0.6390 C.ar 1 UNK 0.0180 7 C2 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0911 8 C3 5.9240 -3.5130 1.3970 C.ar 1 UNK 0.0180 9 C4 6.8180 -4.4190 0.8200 C.ar 1 UNK 0.0014 10 C5 7.9550 -3.9530 0.1550 C.ar 1 UNK 0.0001 11 N1 3.2720 -2.1840 0.0660 N.ar 1 UNK -0.2248 12 C6 3.1190 -2.5570 1.3530 C.ar 1 UNK 0.2078 13 C7 2.2630 -3.6080 1.6910 C.ar 1 UNK 0.0393 14 C8 1.5950 -4.2940 0.6740 C.ar 1 UNK -0.0038 15 C9 1.7890 -3.9090 -0.6550 C.ar 1 UNK -0.0257 16 C10 2.6430 -2.8380 -0.9330 C.ar 1 UNK 0.0921 17 H 1.2800 -4.4390 -1.4730 H 1 UNK 0.0646 @BOND 1 1 12 1 2 1 4 1 3 1 3 2 4 1 2 2 5 4 7 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 16 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 17 1 18 15 16 ar @MOLECULE FDBF02083_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0179 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4519 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1720 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1082 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1645 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3234 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 H 10.1520 3.9330 -1.1600 H 1 UNK 0.0349 @BOND 1 1 11 1 2 1 4 1 3 2 8 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 2 @MOLECULE FDBF02083_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0478 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0077 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1763 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1642 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1521 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3231 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 11 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0322 @BOND 1 1 4 1 2 2 11 1 3 2 8 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 2 @MOLECULE FDBF02083_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0398 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4589 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1251 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1010 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1641 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3231 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 11 H 8.6170 2.0680 0.7700 H 1 UNK 0.0750 @BOND 1 1 4 1 2 2 8 1 3 3 9 1 4 3 4 1 5 4 5 1 6 4 11 1 7 5 6 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 2 @MOLECULE FDBF02083_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0179 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4519 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1720 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1082 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1645 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3234 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 H 7.3130 2.2870 0.8270 H 1 UNK 0.0349 @BOND 1 1 4 1 2 1 11 1 3 2 8 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 2 @MOLECULE FDBF02083_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0478 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0077 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1763 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1642 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1521 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3231 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 11 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0322 @BOND 1 1 4 1 2 2 11 1 3 2 8 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 2 @MOLECULE FDBF02083_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0144 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0438 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4553 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1391 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1644 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3233 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 12 H 10.1520 3.9330 -1.1600 H 1 UNK 0.0348 @BOND 1 1 12 1 2 1 5 1 3 2 5 1 4 3 9 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 2 11 9 10 1 12 10 11 2 @MOLECULE FDBF02083_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0438 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0144 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4553 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1391 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1644 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3233 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 12 H 7.3130 2.2870 0.8270 H 1 UNK 0.0348 @BOND 1 1 5 1 2 2 5 1 3 2 12 1 4 3 9 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 2 11 9 10 1 12 10 11 2 @MOLECULE FDBF02083_H_8 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0441 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0441 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0077 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4550 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1431 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1050 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1641 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1521 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3230 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 12 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0322 @BOND 1 1 5 1 2 2 5 1 3 3 12 1 4 3 9 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 2 11 9 10 1 12 10 11 2 @MOLECULE FDBF02089_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0002 2 S 3.9730 -1.6740 2.6280 S.3 1 UNK 0.0844 3 O 4.3300 -2.6000 3.6860 O.3 1 UNK -0.0562 4 O1 3.2160 -0.4790 2.9430 O.3 1 UNK -0.0562 5 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.1013 6 C1 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0251 7 C2 7.2990 -1.6800 0.6390 C.ar 1 UNK 0.0134 8 C3 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0902 9 C4 5.9240 -3.5130 1.3970 C.ar 1 UNK 0.0180 10 C5 6.8180 -4.4190 0.8200 C.ar 1 UNK 0.0010 11 C6 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0045 12 H 9.5070 -0.9790 -0.6430 H 1 UNK 0.0361 @BOND 1 1 12 1 2 1 6 1 3 2 5 1 4 2 4 1 5 2 3 1 6 5 8 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02089_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0002 2 S 3.9730 -1.6740 2.6280 S.3 1 UNK 0.0844 3 O 4.3300 -2.6000 3.6860 O.3 1 UNK -0.0562 4 O1 3.2160 -0.4790 2.9430 O.3 1 UNK -0.0562 5 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.1013 6 C1 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0251 7 C2 7.2990 -1.6800 0.6390 C.ar 1 UNK 0.0134 8 C3 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0902 9 C4 5.9240 -3.5130 1.3970 C.ar 1 UNK 0.0180 10 C5 6.8180 -4.4190 0.8200 C.ar 1 UNK 0.0010 11 C6 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0045 12 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0361 @BOND 1 1 12 1 2 1 6 1 3 2 5 1 4 2 4 1 5 2 3 1 6 5 8 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02090_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0179 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0449 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4519 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1720 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1082 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1648 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1606 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3238 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 C7 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0212 12 C8 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0042 13 C9 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0003 14 C10 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0000 15 C11 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0003 16 C12 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0042 17 H 10.1520 3.9330 -1.1600 H 1 UNK 0.0349 @BOND 1 1 17 1 2 1 4 1 3 2 8 1 4 2 11 1 5 3 9 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 8 1 10 6 7 2 11 8 9 1 12 9 10 2 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02090_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0478 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0177 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1763 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1645 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1564 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3235 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 C7 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0255 12 C8 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0046 13 C9 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0003 14 C10 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0000 15 C11 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0003 16 C12 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0046 17 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0371 @BOND 1 1 4 1 2 2 17 1 3 2 8 1 4 2 11 1 5 3 9 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 8 1 10 6 7 2 11 8 9 1 12 9 10 2 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02090_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0398 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0449 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4589 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1251 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1010 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1644 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1606 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3234 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 C7 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0212 12 C8 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0042 13 C9 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0003 14 C10 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0000 15 C11 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0003 16 C12 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0042 17 H 8.6170 2.0680 0.7700 H 1 UNK 0.0750 @BOND 1 1 4 1 2 2 8 1 3 2 11 1 4 3 9 1 5 3 4 1 6 4 5 1 7 4 17 1 8 5 6 1 9 6 8 1 10 6 7 2 11 8 9 1 12 9 10 2 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02090_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0478 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0449 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1763 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1649 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1606 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3238 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 C7 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0218 12 C8 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0126 13 C9 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0454 14 C10 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0083 15 C11 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0009 16 C12 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0043 17 H 5.4670 -1.4060 1.7460 H 1 UNK 0.0630 @BOND 1 1 4 1 2 2 8 1 3 2 11 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 2 12 11 16 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 13 17 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02090_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0179 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0449 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4519 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1720 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1082 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1648 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1606 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3238 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 C7 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0212 12 C8 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0042 13 C9 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0003 14 C10 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0000 15 C11 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0003 16 C12 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0042 17 H 7.3130 2.2870 0.8270 H 1 UNK 0.0349 @BOND 1 1 4 1 2 1 17 1 3 2 8 1 4 2 11 1 5 3 9 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 8 1 10 6 7 2 11 8 9 1 12 9 10 2 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02090_H_6 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0478 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0177 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1763 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1645 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1564 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3235 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 C7 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0255 12 C8 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0046 13 C9 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0003 14 C10 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0000 15 C11 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0003 16 C12 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0046 17 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0371 @BOND 1 1 4 1 2 2 17 1 3 2 8 1 4 2 11 1 5 3 9 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 8 1 10 6 7 2 11 8 9 1 12 9 10 2 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02090_H_7 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0478 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0449 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1763 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1649 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1606 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3238 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 C7 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0218 12 C8 7.2990 -1.6800 0.6390 C.ar 1 UNK -0.0126 13 C9 6.1600 -2.1380 1.3050 C.ar 1 UNK -0.0454 14 C10 5.9240 -3.5130 1.3970 C.ar 1 UNK -0.0083 15 C11 6.8180 -4.4190 0.8200 C.ar 1 UNK -0.0009 16 C12 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0043 17 H 5.4670 -1.4060 1.7460 H 1 UNK 0.0630 @BOND 1 1 4 1 2 2 8 1 3 2 11 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 2 12 11 16 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 13 17 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02091_H_10 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0441 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0406 3 C2 6.9020 2.4020 0.7140 C.3 1 UNK 0.0036 4 C3 5.9150 1.8350 1.7510 C.3 1 UNK 0.0001 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4552 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1429 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1604 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2957 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1347 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3193 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 13 H 9.4690 -1.6710 -0.6590 H 1 UNK 0.0504 @BOND 1 1 6 1 2 2 6 1 3 2 3 1 4 3 4 1 5 5 11 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 10 1 10 8 9 2 11 10 11 1 12 10 13 1 13 11 12 2 @MOLECULE FDBF02091_H_11 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0360 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0405 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0228 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4550 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1425 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1051 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1654 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2953 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3243 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 12 C8 6.9020 2.4020 0.7140 C.3 1 UNK 0.0036 13 C9 5.9150 1.8350 1.7510 C.3 1 UNK 0.0001 14 H 11.3880 4.3790 -1.1340 H 1 UNK 0.0314 @BOND 1 1 3 1 2 1 5 1 3 2 5 1 4 2 12 1 5 3 14 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 9 1 11 7 8 2 12 9 10 1 13 10 11 2 14 12 13 1 @MOLECULE FDBF02091_H_12 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0406 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0406 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0037 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4552 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1428 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1604 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2957 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1347 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3193 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 12 C8 6.9020 2.4020 0.7140 C.3 1 UNK 0.0036 13 C9 5.9150 1.8350 1.7510 C.3 1 UNK 0.0001 14 H 9.4690 -1.6710 -0.6590 H 1 UNK 0.0504 @BOND 1 1 3 1 2 1 5 1 3 2 5 1 4 2 12 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 2 11 9 10 1 12 9 14 1 13 10 11 2 14 12 13 1 @MOLECULE FDBF02091_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0396 2 C1 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0227 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1759 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1655 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2953 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3245 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 H 11.3880 4.3790 -1.1340 H 1 UNK 0.0314 @BOND 1 1 2 1 2 1 4 1 3 2 11 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 2 @MOLECULE FDBF02091_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0365 2 C1 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0034 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4589 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1250 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1011 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1651 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3241 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 11 H 8.6170 2.0680 0.7700 H 1 UNK 0.0750 @BOND 1 1 2 1 2 1 4 1 3 3 9 1 4 3 4 1 5 4 5 1 6 4 11 1 7 5 6 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 2 @MOLECULE FDBF02091_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0441 2 C1 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0038 3 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4517 4 C2 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1762 5 C3 10.6650 1.5780 0.2750 C.3 1 UNK 0.1082 6 C4 10.5340 0.0780 0.2290 C.2 1 UNK 0.1606 7 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2957 8 C5 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1348 9 C6 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3194 10 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 11 H 9.4690 -1.6710 -0.6590 H 1 UNK 0.0504 @BOND 1 1 2 1 2 1 4 1 3 3 9 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 8 1 8 6 7 2 9 8 9 1 10 8 11 1 11 9 10 2 @MOLECULE FDBF02091_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0365 2 C1 6.9020 2.4020 0.7140 C.3 1 UNK 0.0033 3 C2 5.9150 1.8350 1.7510 C.3 1 UNK 0.0001 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4589 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1250 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1011 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1651 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3241 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 12 H 9.4340 3.3160 -0.2370 H 1 UNK 0.0750 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 4 10 1 5 4 5 1 6 5 12 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 2 11 9 10 1 12 10 11 2 @MOLECULE FDBF02091_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0441 2 C1 6.9020 2.4020 0.7140 C.3 1 UNK 0.0037 3 C2 5.9150 1.8350 1.7510 C.3 1 UNK 0.0001 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4517 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1762 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1082 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1606 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2957 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1348 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3194 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 12 H 9.4690 -1.6710 -0.6590 H 1 UNK 0.0504 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 4 10 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 9 1 9 7 8 2 10 9 10 1 11 9 12 1 12 10 11 2 @MOLECULE FDBF02091_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0402 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0144 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0037 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4553 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1389 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1654 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2953 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3243 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 12 H 7.3130 2.2870 0.8270 H 1 UNK 0.0348 @BOND 1 1 3 1 2 1 5 1 3 2 5 1 4 2 12 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 2 11 9 10 1 12 10 11 2 @MOLECULE FDBF02091_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0360 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0441 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0228 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4550 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1426 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1051 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1654 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2953 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3243 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 12 H 11.3880 4.3790 -1.1340 H 1 UNK 0.0314 @BOND 1 1 3 1 2 1 5 1 3 2 5 1 4 3 12 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 2 11 9 10 1 12 10 11 2 @MOLECULE FDBF02091_H_8 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0406 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0441 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0037 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4552 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1429 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1604 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2957 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1347 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3193 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 12 H 9.4690 -1.6710 -0.6590 H 1 UNK 0.0504 @BOND 1 1 3 1 2 1 5 1 3 2 5 1 4 4 10 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 9 1 9 7 8 2 10 9 10 1 11 9 12 1 12 10 11 2 @MOLECULE FDBF02091_H_9 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0144 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0402 3 C2 6.9020 2.4020 0.7140 C.3 1 UNK 0.0036 4 C3 5.9150 1.8350 1.7510 C.3 1 UNK 0.0001 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4553 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1389 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1654 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2953 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3243 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 13 H 10.1520 3.9330 -1.1600 H 1 UNK 0.0348 @BOND 1 1 13 1 2 1 6 1 3 2 6 1 4 2 3 1 5 3 4 1 6 5 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 11 8 9 2 12 10 11 1 13 11 12 2 @MOLECULE FDBF02096_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0002 2 S 3.9730 -1.6740 2.6280 S.O2 1 UNK 0.1095 3 O 4.3300 -2.6000 3.6860 O.2 1 UNK -0.1468 4 O1 3.2160 -0.4790 2.9430 O.2 1 UNK -0.1468 5 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.0952 6 C1 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0251 7 C2 7.2990 -1.6800 0.6390 C.ar 1 UNK 0.0135 8 C3 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0907 9 C4 5.9240 -3.5130 1.3970 C.ar 1 UNK 0.0180 10 C5 6.8180 -4.4190 0.8200 C.ar 1 UNK 0.0010 11 C6 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0045 12 N1 3.2720 -2.1840 0.0660 N.ar 1 UNK -0.2242 13 C7 3.1190 -2.5570 1.3530 C.ar 1 UNK 0.2079 14 C8 2.2630 -3.6080 1.6910 C.ar 1 UNK 0.0399 15 C9 1.5950 -4.2940 0.6740 C.ar 1 UNK 0.0046 16 C10 1.7890 -3.9090 -0.6550 C.ar 1 UNK 0.0208 17 C11 2.6430 -2.8380 -0.9330 C.ar 1 UNK 0.1004 18 H 9.5070 -0.9790 -0.6430 H 1 UNK 0.0361 @BOND 1 1 18 1 2 1 6 1 3 2 13 1 4 2 5 1 5 2 4 2 6 2 3 2 7 5 8 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF02096_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0002 2 S 3.9730 -1.6740 2.6280 S.O2 1 UNK 0.1095 3 O 4.3300 -2.6000 3.6860 O.2 1 UNK -0.1468 4 O1 3.2160 -0.4790 2.9430 O.2 1 UNK -0.1468 5 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.0952 6 C1 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0251 7 C2 7.2990 -1.6800 0.6390 C.ar 1 UNK 0.0135 8 C3 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0907 9 C4 5.9240 -3.5130 1.3970 C.ar 1 UNK 0.0180 10 C5 6.8180 -4.4190 0.8200 C.ar 1 UNK 0.0010 11 C6 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0045 12 N1 3.2720 -2.1840 0.0660 N.ar 1 UNK -0.2242 13 C7 3.1190 -2.5570 1.3530 C.ar 1 UNK 0.2079 14 C8 2.2630 -3.6080 1.6910 C.ar 1 UNK 0.0399 15 C9 1.5950 -4.2940 0.6740 C.ar 1 UNK 0.0046 16 C10 1.7890 -3.9090 -0.6550 C.ar 1 UNK 0.0208 17 C11 2.6430 -2.8380 -0.9330 C.ar 1 UNK 0.1004 18 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0361 @BOND 1 1 18 1 2 1 6 1 3 2 13 1 4 2 5 1 5 2 4 2 6 2 3 2 7 5 8 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF02096_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0311 2 S 3.9730 -1.6740 2.6280 S.O2 1 UNK 0.1095 3 O 4.3300 -2.6000 3.6860 O.2 1 UNK -0.1468 4 O1 3.2160 -0.4790 2.9430 O.2 1 UNK -0.1468 5 N 5.3080 -1.2380 1.8470 N.pl3 1 UNK -0.0952 6 C1 8.1990 -2.5800 0.0610 C.ar 1 UNK -0.0205 7 C2 7.2990 -1.6800 0.6390 C.ar 1 UNK 0.0138 8 C3 6.1600 -2.1380 1.3050 C.ar 1 UNK 0.0907 9 C4 5.9240 -3.5130 1.3970 C.ar 1 UNK 0.0180 10 C5 6.8180 -4.4190 0.8200 C.ar 1 UNK 0.0011 11 C6 7.9550 -3.9530 0.1550 C.ar 1 UNK -0.0042 12 N1 3.2720 -2.1840 0.0660 N.ar 1 UNK -0.2248 13 C7 3.1190 -2.5570 1.3530 C.ar 1 UNK 0.2078 14 C8 2.2630 -3.6080 1.6910 C.ar 1 UNK 0.0393 15 C9 1.5950 -4.2940 0.6740 C.ar 1 UNK -0.0038 16 C10 1.7890 -3.9090 -0.6550 C.ar 1 UNK -0.0257 17 C11 2.6430 -2.8380 -0.9330 C.ar 1 UNK 0.0921 18 H 1.2800 -4.4390 -1.4730 H 1 UNK 0.0646 @BOND 1 1 6 1 2 2 13 1 3 2 5 1 4 2 4 2 5 2 3 2 6 5 8 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 17 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 18 1 19 16 17 ar @MOLECULE FDBF02098_H_10 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0365 2 C1 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0034 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4589 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1250 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1010 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1641 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3231 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 12 H 8.6170 2.0680 0.7700 H 1 UNK 0.0750 @BOND 1 1 2 1 2 1 5 1 3 3 9 1 4 4 10 1 5 4 5 1 6 5 6 1 7 5 12 1 8 6 7 1 9 7 9 1 10 7 8 2 11 9 10 1 12 10 11 2 @MOLECULE FDBF02098_H_11 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0402 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0144 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0037 4 C3 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4554 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1389 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1644 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3233 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 13 H 7.3130 2.2870 0.8270 H 1 UNK 0.0348 @BOND 1 1 3 1 2 1 6 1 3 2 6 1 4 2 13 1 5 4 10 1 6 5 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 11 8 9 2 12 10 11 1 13 11 12 2 @MOLECULE FDBF02098_H_12 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0360 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0441 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0228 4 C3 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4550 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1426 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1050 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1644 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3233 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 13 H 11.3880 4.3790 -1.1340 H 1 UNK 0.0314 @BOND 1 1 3 1 2 1 6 1 3 2 6 1 4 3 13 1 5 4 10 1 6 5 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 11 8 9 2 12 10 11 1 13 11 12 2 @MOLECULE FDBF02098_H_13 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0406 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0441 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0037 4 C3 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0077 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4550 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1430 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1050 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1641 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1521 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3230 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 13 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0322 @BOND 1 1 3 1 2 1 6 1 3 2 6 1 4 4 13 1 5 4 10 1 6 5 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 11 8 9 2 12 10 11 1 13 11 12 2 @MOLECULE FDBF02098_H_14 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0144 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0402 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4554 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1389 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1644 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3233 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 12 C8 6.9020 2.4020 0.7140 C.3 1 UNK 0.0036 13 C9 5.9150 1.8350 1.7510 C.3 1 UNK 0.0001 14 H 10.1520 3.9330 -1.1600 H 1 UNK 0.0348 @BOND 1 1 14 1 2 1 5 1 3 2 5 1 4 2 12 1 5 3 9 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 9 1 11 7 8 2 12 9 10 1 13 10 11 2 14 12 13 1 @MOLECULE FDBF02098_H_15 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0441 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0406 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0077 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4550 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1430 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1050 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1641 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1521 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3230 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 12 C8 6.9020 2.4020 0.7140 C.3 1 UNK 0.0036 13 C9 5.9150 1.8350 1.7510 C.3 1 UNK 0.0001 14 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0322 @BOND 1 1 5 1 2 2 5 1 3 2 12 1 4 3 14 1 5 3 9 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 9 1 11 7 8 2 12 9 10 1 13 10 11 2 14 12 13 1 @MOLECULE FDBF02098_H_16 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0144 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0438 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0186 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4553 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1391 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1644 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3233 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 12 C8 9.4990 -2.6280 -2.1070 C.3 1 UNK 0.0010 13 C9 10.8740 -2.3270 -2.7320 C.3 1 UNK 0.0000 14 H 10.1520 3.9330 -1.1600 H 1 UNK 0.0348 @BOND 1 1 14 1 2 1 5 1 3 2 5 1 4 3 12 1 5 3 9 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 9 1 11 7 8 2 12 9 10 1 13 10 11 2 14 12 13 1 @MOLECULE FDBF02098_H_17 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0438 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0144 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0186 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4553 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1391 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1644 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3233 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 12 C8 9.4990 -2.6280 -2.1070 C.3 1 UNK 0.0010 13 C9 10.8740 -2.3270 -2.7320 C.3 1 UNK 0.0000 14 H 7.3130 2.2870 0.8270 H 1 UNK 0.0348 @BOND 1 1 5 1 2 2 5 1 3 2 14 1 4 3 12 1 5 3 9 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 9 1 11 7 8 2 12 9 10 1 13 10 11 2 14 12 13 1 @MOLECULE FDBF02098_H_18 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0441 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0441 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0048 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4550 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1431 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1050 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1641 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1524 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3230 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 12 C8 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0033 13 C9 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0003 14 H 8.5490 -2.4380 -0.1440 H 1 UNK 0.0325 @BOND 1 1 5 1 2 2 5 1 3 3 12 1 4 3 9 1 5 3 14 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 9 1 11 7 8 2 12 9 10 1 13 10 11 2 14 12 13 1 @MOLECULE FDBF02098_H_19 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0396 2 C1 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0227 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0186 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1759 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1645 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3235 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 12 C8 9.4990 -2.6280 -2.1070 C.3 1 UNK 0.0010 13 C9 10.8740 -2.3270 -2.7320 C.3 1 UNK 0.0000 14 H 11.3880 4.3790 -1.1340 H 1 UNK 0.0314 @BOND 1 1 2 1 2 1 5 1 3 2 14 1 4 3 12 1 5 3 9 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 9 1 11 7 8 2 12 9 10 1 13 10 11 2 14 12 13 1 @MOLECULE FDBF02098_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0179 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0186 3 C2 9.4990 -2.6280 -2.1070 C.3 1 UNK 0.0010 4 C3 10.8740 -2.3270 -2.7320 C.3 1 UNK 0.0000 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4519 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1720 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1082 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1645 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3234 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 13 H 10.1520 3.9330 -1.1600 H 1 UNK 0.0349 @BOND 1 1 13 1 2 1 6 1 3 2 3 1 4 2 10 1 5 3 4 1 6 5 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 11 8 9 2 12 10 11 1 13 11 12 2 @MOLECULE FDBF02098_H_20 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0441 2 C1 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0038 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0048 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1762 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1642 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1524 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3231 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 12 C8 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0033 13 C9 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0003 14 H 8.5490 -2.4380 -0.1440 H 1 UNK 0.0325 @BOND 1 1 2 1 2 1 5 1 3 3 12 1 4 3 9 1 5 3 14 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 9 1 11 7 8 2 12 9 10 1 13 10 11 2 14 12 13 1 @MOLECULE FDBF02098_H_21 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0365 2 C1 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0034 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0186 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4589 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1250 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1010 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1641 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3231 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 12 C8 9.4990 -2.6280 -2.1070 C.3 1 UNK 0.0010 13 C9 10.8740 -2.3270 -2.7320 C.3 1 UNK 0.0000 14 H 8.6170 2.0680 0.7700 H 1 UNK 0.0750 @BOND 1 1 2 1 2 1 5 1 3 3 12 1 4 3 9 1 5 4 10 1 6 4 5 1 7 5 6 1 8 5 14 1 9 6 7 1 10 7 9 1 11 7 8 2 12 9 10 1 13 10 11 2 14 12 13 1 @MOLECULE FDBF02098_H_22 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0360 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0405 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0228 4 C3 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4550 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1425 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1050 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1644 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3233 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 13 C9 6.9020 2.4020 0.7140 C.3 1 UNK 0.0036 14 C10 5.9150 1.8350 1.7510 C.3 1 UNK 0.0001 15 H 11.3880 4.3790 -1.1340 H 1 UNK 0.0314 @BOND 1 1 3 1 2 1 6 1 3 2 6 1 4 2 13 1 5 3 15 1 6 4 10 1 7 5 11 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 10 1 12 8 9 2 13 10 11 1 14 11 12 2 15 13 14 1 @MOLECULE FDBF02098_H_23 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0406 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0406 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0037 4 C3 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0077 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4550 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1428 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1050 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1641 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1521 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3230 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 13 C9 6.9020 2.4020 0.7140 C.3 1 UNK 0.0036 14 C10 5.9150 1.8350 1.7510 C.3 1 UNK 0.0001 15 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0322 @BOND 1 1 3 1 2 1 6 1 3 2 6 1 4 2 13 1 5 4 15 1 6 4 10 1 7 5 11 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 10 1 12 8 9 2 13 10 11 1 14 11 12 2 15 13 14 1 @MOLECULE FDBF02098_H_24 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0402 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0144 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0037 4 C3 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0186 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4554 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1389 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1047 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1644 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3233 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 13 C9 9.4990 -2.6280 -2.1070 C.3 1 UNK 0.0010 14 C10 10.8740 -2.3270 -2.7320 C.3 1 UNK 0.0000 15 H 7.3130 2.2870 0.8270 H 1 UNK 0.0348 @BOND 1 1 3 1 2 1 6 1 3 2 6 1 4 2 15 1 5 4 13 1 6 4 10 1 7 5 11 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 10 1 12 8 9 2 13 10 11 1 14 11 12 2 15 13 14 1 @MOLECULE FDBF02098_H_25 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0360 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0441 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0228 4 C3 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0186 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4550 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1426 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1050 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1644 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3233 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 13 C9 9.4990 -2.6280 -2.1070 C.3 1 UNK 0.0010 14 C10 10.8740 -2.3270 -2.7320 C.3 1 UNK 0.0000 15 H 11.3880 4.3790 -1.1340 H 1 UNK 0.0314 @BOND 1 1 3 1 2 1 6 1 3 2 6 1 4 3 15 1 5 4 13 1 6 4 10 1 7 5 11 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 10 1 12 8 9 2 13 10 11 1 14 11 12 2 15 13 14 1 @MOLECULE FDBF02098_H_26 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0406 2 C1 8.3370 2.0000 1.1070 C.3 1 UNK 0.0441 3 C2 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0037 4 C3 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0048 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4550 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1430 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1050 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1641 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1524 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3230 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 13 C9 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0033 14 C10 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0003 15 H 8.5490 -2.4380 -0.1440 H 1 UNK 0.0325 @BOND 1 1 3 1 2 1 6 1 3 2 6 1 4 4 13 1 5 4 10 1 6 4 15 1 7 5 11 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 10 1 12 8 9 2 13 10 11 1 14 11 12 2 15 13 14 1 @MOLECULE FDBF02098_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0478 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0048 3 C2 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0033 4 C3 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0003 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1763 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1642 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1524 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3231 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 13 H 8.5490 -2.4380 -0.1440 H 1 UNK 0.0325 @BOND 1 1 6 1 2 2 3 1 3 2 10 1 4 2 13 1 5 3 4 1 6 5 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 11 8 9 2 12 10 11 1 13 11 12 2 @MOLECULE FDBF02098_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0398 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0186 3 C2 9.4990 -2.6280 -2.1070 C.3 1 UNK 0.0010 4 C3 10.8740 -2.3270 -2.7320 C.3 1 UNK 0.0000 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4589 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1251 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1010 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1641 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3231 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 13 H 8.6170 2.0680 0.7700 H 1 UNK 0.0750 @BOND 1 1 6 1 2 2 3 1 3 2 10 1 4 3 4 1 5 5 11 1 6 5 6 1 7 6 7 1 8 6 13 1 9 7 8 1 10 8 10 1 11 8 9 2 12 10 11 1 13 11 12 2 @MOLECULE FDBF02098_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0441 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0077 3 C2 6.9020 2.4020 0.7140 C.3 1 UNK 0.0037 4 C3 5.9150 1.8350 1.7510 C.3 1 UNK 0.0001 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1762 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1642 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1521 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3231 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 13 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0322 @BOND 1 1 6 1 2 1 3 1 3 2 13 1 4 2 10 1 5 3 4 1 6 5 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 11 8 9 2 12 10 11 1 13 11 12 2 @MOLECULE FDBF02098_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0365 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 3 C2 6.9020 2.4020 0.7140 C.3 1 UNK 0.0033 4 C3 5.9150 1.8350 1.7510 C.3 1 UNK 0.0001 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4589 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1250 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1010 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1641 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3231 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 13 H 9.4340 3.3160 -0.2370 H 1 UNK 0.0750 @BOND 1 1 6 1 2 1 3 1 3 2 10 1 4 3 4 1 5 5 11 1 6 5 6 1 7 6 13 1 8 6 7 1 9 7 8 1 10 8 10 1 11 8 9 2 12 10 11 1 13 11 12 2 @MOLECULE FDBF02098_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0179 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0186 3 C2 9.4990 -2.6280 -2.1070 C.3 1 UNK 0.0010 4 C3 10.8740 -2.3270 -2.7320 C.3 1 UNK 0.0000 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4519 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1720 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1082 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1645 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3234 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 13 H 7.3130 2.2870 0.8270 H 1 UNK 0.0349 @BOND 1 1 6 1 2 1 13 1 3 2 3 1 4 2 10 1 5 3 4 1 6 5 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 11 8 9 2 12 10 11 1 13 11 12 2 @MOLECULE FDBF02098_H_7 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3370 2.0000 1.1070 C.3 1 UNK 0.0478 2 C1 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0048 3 C2 9.4990 -2.6280 -2.1070 C.3 1 UNK -0.0033 4 C3 10.8740 -2.3270 -2.7320 C.3 1 UNK -0.0003 5 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 6 C4 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1763 7 C5 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 8 C6 10.5340 0.0780 0.2290 C.2 1 UNK 0.1642 9 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 10 C7 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1524 11 C8 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3231 12 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 13 H 8.5490 -2.4380 -0.1440 H 1 UNK 0.0325 @BOND 1 1 6 1 2 2 3 1 3 2 10 1 4 2 13 1 5 3 4 1 6 5 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 11 8 9 2 12 10 11 1 13 11 12 2 @MOLECULE FDBF02098_H_8 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0396 2 C1 10.4210 4.0060 -1.5020 C.3 1 UNK -0.0227 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK 0.0196 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1759 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1645 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1563 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3235 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 12 H 11.3880 4.3790 -1.1340 H 1 UNK 0.0314 @BOND 1 1 2 1 2 1 5 1 3 2 12 1 4 3 9 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 2 11 9 10 1 12 10 11 2 @MOLECULE FDBF02098_H_9 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4830 3.7490 -0.3060 C.3 1 UNK 0.0441 2 C1 10.4210 4.0060 -1.5020 C.3 1 UNK 0.0038 3 C2 9.4460 -2.0760 -0.6680 C.3 1 UNK -0.0077 4 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4515 5 C3 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1762 6 C4 10.6650 1.5780 0.2750 C.3 1 UNK 0.1086 7 C5 10.5340 0.0780 0.2290 C.2 1 UNK 0.1642 8 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 9 C6 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1521 10 C7 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3231 11 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2497 12 H 9.4840 -2.4700 -1.6950 H 1 UNK 0.0322 @BOND 1 1 2 1 2 1 5 1 3 3 12 1 4 3 9 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 2 11 9 10 1 12 10 11 2 @MOLECULE FDBF02099_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4558 2 C 9.3110 2.2360 -0.0660 C.3 1 UNK 0.1551 3 C1 10.6650 1.5780 0.2750 C.3 1 UNK 0.1042 4 C2 10.5340 0.0780 0.2290 C.2 1 UNK 0.1652 5 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2954 6 C3 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1738 7 C4 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3242 8 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2496 9 H 9.4340 3.3160 -0.2370 H 1 UNK 0.0782 @BOND 1 1 7 1 2 1 2 1 3 2 9 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 2 8 6 7 1 9 7 8 2 @MOLECULE FDBF02099_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.8070 1.5930 -1.2480 O.3 1 UNK -0.4479 2 C 9.3110 2.2360 -0.0660 C.3 1 UNK 0.2162 3 C1 10.6650 1.5780 0.2750 C.3 1 UNK 0.1121 4 C2 10.5340 0.0780 0.2290 C.2 1 UNK 0.1607 5 O1 11.2650 -0.6040 0.9280 O.2 1 UNK -0.2957 6 C3 9.5290 -0.5730 -0.6340 C.3 1 UNK 0.1348 7 C4 8.7000 0.1890 -1.3580 C.2 1 UNK 0.3195 8 O2 7.8250 -0.3180 -2.1210 O.2 1 UNK -0.2500 9 H 9.4690 -1.6710 -0.6590 H 1 UNK 0.0504 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 2 7 6 7 1 8 6 9 1 9 7 8 2 @MOLECULE FDBF02101_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5740 -4.4360 0.1590 S.3 1 UNK 0.0002 2 O -0.1910 -4.4210 0.7460 O.3 1 UNK -0.1564 3 C -1.3870 -4.5580 -1.6400 C.3 1 UNK 0.0961 4 S1 -3.7880 1.5290 0.3430 S.3 1 UNK -0.0844 5 C1 -3.0890 -0.1090 0.2850 C.ar 1 UNK 0.0429 6 C2 -1.7020 -0.3410 0.3720 C.ar 1 UNK 0.0549 7 N -0.7850 0.7360 0.4680 N.pl3 1 UNK -0.3117 8 C3 -1.0530 2.0710 0.0720 C.ar 1 UNK 0.0544 9 C4 -2.3750 2.5430 -0.0450 C.ar 1 UNK 0.0429 10 C5 -2.6350 3.8650 -0.4460 C.ar 1 UNK 0.0077 11 C6 -1.5930 4.7340 -0.7510 C.ar 1 UNK 0.0006 12 C7 -0.2830 4.2870 -0.6590 C.ar 1 UNK 0.0013 13 C8 -0.0190 2.9750 -0.2560 C.ar 1 UNK 0.0151 14 C9 -1.2730 -1.6860 0.3240 C.ar 1 UNK 0.0227 15 C10 -2.1760 -2.7470 0.2180 C.ar 1 UNK 0.0450 16 C11 -3.5380 -2.4950 0.1500 C.ar 1 UNK 0.0082 17 C12 -3.9930 -1.1810 0.1830 C.ar 1 UNK 0.0083 18 H 0.2290 0.5080 0.8270 H 1 UNK 0.1522 @BOND 1 1 3 1 2 1 15 1 3 1 2 1 4 4 9 1 5 4 5 1 6 5 17 ar 7 5 6 ar 8 6 14 ar 9 6 7 1 10 7 8 1 11 7 18 1 12 8 13 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF02101_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5690 0.4320 0.9470 C.3 1 UNK 0.0699 2 S -1.5740 -4.4360 0.1590 S.3 1 UNK 0.0002 3 O -0.1910 -4.4210 0.7460 O.3 1 UNK -0.1564 4 C1 -1.3870 -4.5580 -1.6400 C.3 1 UNK 0.0961 5 S1 -3.7880 1.5290 0.3430 S.3 1 UNK -0.0844 6 C2 -3.0890 -0.1090 0.2850 C.ar 1 UNK 0.0431 7 C3 -1.7020 -0.3410 0.3720 C.ar 1 UNK 0.0579 8 N -0.7850 0.7360 0.4680 N.pl3 1 UNK -0.2904 9 C4 -1.0530 2.0710 0.0720 C.ar 1 UNK 0.0573 10 C5 -2.3750 2.5430 -0.0450 C.ar 1 UNK 0.0431 11 C6 -2.6350 3.8650 -0.4460 C.ar 1 UNK 0.0077 12 C7 -1.5930 4.7340 -0.7510 C.ar 1 UNK 0.0006 13 C8 -0.2830 4.2870 -0.6590 C.ar 1 UNK 0.0013 14 C9 -0.0190 2.9750 -0.2560 C.ar 1 UNK 0.0153 15 C10 -1.2730 -1.6860 0.3240 C.ar 1 UNK 0.0229 16 C11 -2.1760 -2.7470 0.2180 C.ar 1 UNK 0.0450 17 C12 -3.5380 -2.4950 0.1500 C.ar 1 UNK 0.0082 18 C13 -3.9930 -1.1810 0.1830 C.ar 1 UNK 0.0083 19 H 1.2290 0.1670 0.1070 H 1 UNK 0.0542 @BOND 1 1 19 1 2 1 8 1 3 2 4 1 4 2 16 1 5 2 3 1 6 5 10 1 7 5 6 1 8 6 18 ar 9 6 7 ar 10 7 15 ar 11 7 8 1 12 8 9 1 13 9 14 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF02102_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5690 0.4320 0.9470 C.3 1 UNK 0.0910 2 C1 1.4840 0.0650 -0.2170 C.3 1 UNK -0.0045 3 S -1.5740 -4.4360 0.1590 S.3 1 UNK 0.0002 4 O -0.1910 -4.4210 0.7460 O.3 1 UNK -0.1564 5 C2 -1.3870 -4.5580 -1.6400 C.3 1 UNK 0.0961 6 S1 -3.7880 1.5290 0.3430 S.3 1 UNK -0.0844 7 C3 -3.0890 -0.1090 0.2850 C.ar 1 UNK 0.0431 8 C4 -1.7020 -0.3410 0.3720 C.ar 1 UNK 0.0581 9 N -0.7850 0.7360 0.4680 N.pl3 1 UNK -0.2864 10 C5 -1.0530 2.0710 0.0720 C.ar 1 UNK 0.0576 11 C6 -2.3750 2.5430 -0.0450 C.ar 1 UNK 0.0431 12 C7 -2.6350 3.8650 -0.4460 C.ar 1 UNK 0.0077 13 C8 -1.5930 4.7340 -0.7510 C.ar 1 UNK 0.0006 14 C9 -0.2830 4.2870 -0.6590 C.ar 1 UNK 0.0013 15 C10 -0.0190 2.9750 -0.2560 C.ar 1 UNK 0.0153 16 C11 -1.2730 -1.6860 0.3240 C.ar 1 UNK 0.0229 17 C12 -2.1760 -2.7470 0.2180 C.ar 1 UNK 0.0450 18 C13 -3.5380 -2.4950 0.1500 C.ar 1 UNK 0.0082 19 C14 -3.9930 -1.1810 0.1830 C.ar 1 UNK 0.0083 20 H 2.5180 -0.1390 0.1010 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 9 1 3 2 20 1 4 3 5 1 5 3 17 1 6 3 4 1 7 6 11 1 8 6 7 1 9 7 19 ar 10 7 8 ar 11 8 16 ar 12 8 9 1 13 9 10 1 14 10 15 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar @MOLECULE FDBF02103_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1680 -2.1610 0.0820 O.3 1 UNK -0.2876 2 C -1.4520 -1.0110 0.2450 C.ar 1 UNK 0.1836 3 C1 -2.0000 0.2190 -0.0220 C.ar 1 UNK -0.0066 4 C2 -1.3120 1.3980 0.1310 C.ar 1 UNK -0.0098 5 C3 0.0070 1.3430 0.5800 C.ar 1 UNK -0.0265 6 C4 0.5970 0.1100 0.8630 C.ar 1 UNK -0.0267 7 C5 -0.1330 -1.0660 0.6950 C.ar 1 UNK 0.0122 8 C6 0.4930 -2.3910 0.9970 C.3 1 UNK 0.0340 9 C7 0.7660 2.6180 0.7540 C.3 1 UNK 0.0307 10 C8 2.0110 0.0530 1.3460 C.3 1 UNK 0.0305 11 H -3.0390 0.2780 -0.3780 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 6 10 1 11 7 8 1 @MOLECULE FDBF02103_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1680 -2.1610 0.0820 O.3 1 UNK -0.2869 2 C -1.4520 -1.0110 0.2450 C.ar 1 UNK 0.1914 3 C1 -2.0000 0.2190 -0.0220 C.ar 1 UNK 0.0414 4 C2 -1.3120 1.3980 0.1310 C.ar 1 UNK -0.0013 5 C3 0.0070 1.3430 0.5800 C.ar 1 UNK -0.0262 6 C4 0.5970 0.1100 0.8630 C.ar 1 UNK -0.0313 7 C5 -0.1330 -1.0660 0.6950 C.ar 1 UNK 0.0125 8 C6 0.4930 -2.3910 0.9970 C.3 1 UNK 0.0340 9 C7 0.7660 2.6180 0.7540 C.3 1 UNK 0.0307 10 C8 2.0110 0.0530 1.3460 C.3 1 UNK -0.0004 11 H 2.7200 -0.0280 0.5080 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 6 10 1 10 7 8 1 11 10 11 1 @MOLECULE FDBF02103_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5130 1.6390 -0.2930 O.3 1 UNK -0.5058 2 C 0.1940 1.2770 -0.2450 C.ar 1 UNK 0.1290 3 C1 -0.4120 0.6640 -1.3380 C.ar 1 UNK 0.0079 4 C2 -1.7580 0.3020 -1.2710 C.ar 1 UNK -0.0232 5 C3 -2.4910 0.5560 -0.1120 C.ar 1 UNK -0.0086 6 C4 -1.8790 1.1710 0.9800 C.ar 1 UNK -0.0192 7 C5 -0.5330 1.5320 0.9130 C.ar 1 UNK 0.0320 8 C6 -2.6470 1.4510 2.2300 C.3 1 UNK 0.0311 9 C7 -2.4200 -0.3570 -2.4390 C.3 1 UNK 0.0308 10 C8 0.3810 0.3950 -2.5770 C.3 1 UNK 0.0339 11 H 2.0620 1.6320 0.6610 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 3 10 1 6 3 4 ar 7 4 9 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 6 8 1 @MOLECULE FDBF02103_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5130 1.6390 -0.2930 O.3 1 UNK -0.2869 2 C 0.1940 1.2770 -0.2450 C.ar 1 UNK 0.1911 3 C1 -0.4120 0.6640 -1.3380 C.ar 1 UNK 0.0125 4 C2 -1.7580 0.3020 -1.2710 C.ar 1 UNK -0.0308 5 C3 -2.4910 0.5560 -0.1120 C.ar 1 UNK -0.0531 6 C4 -1.8790 1.1710 0.9800 C.ar 1 UNK -0.0267 7 C5 -0.5330 1.5320 0.9130 C.ar 1 UNK 0.0368 8 C6 -2.6470 1.4510 2.2300 C.3 1 UNK 0.0305 9 C7 -2.4200 -0.3570 -2.4390 C.3 1 UNK 0.0302 10 C8 0.3810 0.3950 -2.5770 C.3 1 UNK 0.0340 11 H -3.5530 0.2720 -0.0580 H 1 UNK 0.0624 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 10 1 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 11 1 9 5 6 ar 10 6 7 ar 11 6 8 1 @MOLECULE FDBF02104_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1680 -2.1610 0.0820 O.3 1 UNK -0.2876 2 C -1.4520 -1.0110 0.2450 C.ar 1 UNK 0.1839 3 C1 -2.0000 0.2190 -0.0220 C.ar 1 UNK -0.0066 4 C2 -1.3120 1.3980 0.1310 C.ar 1 UNK -0.0095 5 C3 0.0070 1.3430 0.5800 C.ar 1 UNK -0.0226 6 C4 0.5970 0.1100 0.8630 C.ar 1 UNK -0.0054 7 C5 -0.1330 -1.0660 0.6950 C.ar 1 UNK 0.0161 8 C6 0.4930 -2.3910 0.9970 C.3 1 UNK 0.0343 9 C7 0.7660 2.6180 0.7540 C.3 1 UNK 0.0310 10 H -3.0390 0.2780 -0.3780 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 1 @MOLECULE FDBF02104_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1680 -2.1610 0.0820 O.3 1 UNK -0.2869 2 C -1.4520 -1.0110 0.2450 C.ar 1 UNK 0.1911 3 C1 -2.0000 0.2190 -0.0220 C.ar 1 UNK 0.0413 4 C2 -1.3120 1.3980 0.1310 C.ar 1 UNK -0.0016 5 C3 0.0070 1.3430 0.5800 C.ar 1 UNK -0.0297 6 C4 0.5970 0.1100 0.8630 C.ar 1 UNK -0.0499 7 C5 -0.1330 -1.0660 0.6950 C.ar 1 UNK 0.0091 8 C6 0.4930 -2.3910 0.9970 C.3 1 UNK 0.0337 9 C7 0.7660 2.6180 0.7540 C.3 1 UNK 0.0304 10 H 1.6370 0.0680 1.2180 H 1 UNK 0.0625 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 6 10 1 10 7 8 1 @MOLECULE FDBF02104_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3210 0.0240 0.0230 C.3 1 UNK 0.0034 2 O -2.1510 0.7330 2.0980 O.3 1 UNK -0.2869 3 C1 -2.5560 -0.1590 1.1520 C.ar 1 UNK 0.1914 4 C2 -1.7280 -0.5520 0.1200 C.ar 1 UNK 0.0122 5 C3 -2.1300 -1.4560 -0.8410 C.ar 1 UNK -0.0057 6 C4 -3.4160 -1.9920 -0.7680 C.ar 1 UNK -0.0220 7 C5 -4.2720 -1.6110 0.2660 C.ar 1 UNK -0.0010 8 C6 -3.8420 -0.6940 1.2250 C.ar 1 UNK 0.0414 9 C7 -3.8770 -2.9720 -1.7930 C.3 1 UNK 0.0310 10 H 0.3200 -0.2690 0.8680 H 1 UNK 0.0362 @BOND 1 1 4 1 2 1 10 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 9 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF02107_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2900 -0.5290 0.8330 C.3 1 UNK 0.1301 2 C1 2.4240 -1.5420 0.9330 C.3 1 UNK 0.0268 3 N 1.5730 0.4180 -0.2450 N.3 1 UNK -0.2392 4 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2899 5 C2 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.1884 6 C3 -1.2530 -0.4250 0.2670 C.ar 1 UNK 0.0361 7 C4 -1.3890 0.7670 0.9390 C.ar 1 UNK 0.0029 8 C5 -2.5440 1.5220 0.7320 C.ar 1 UNK 0.0001 9 C6 -3.5290 1.0640 -0.1420 C.ar 1 UNK 0.0000 10 C7 -3.3610 -0.1490 -0.8090 C.ar 1 UNK 0.0001 11 C8 -2.2070 -0.9050 -0.6020 C.ar 1 UNK 0.0029 12 H 1.6700 -0.1090 -1.2050 H 1 UNK 0.1418 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 3 12 1 5 4 5 2 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02107_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2900 -0.5290 0.8330 C.3 1 UNK 0.1301 2 C1 2.4240 -1.5420 0.9330 C.3 1 UNK 0.0268 3 N 1.5730 0.4180 -0.2450 N.3 1 UNK -0.2392 4 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2899 5 C2 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.1884 6 C3 -1.2530 -0.4250 0.2670 C.ar 1 UNK 0.0361 7 C4 -1.3890 0.7670 0.9390 C.ar 1 UNK 0.0029 8 C5 -2.5440 1.5220 0.7320 C.ar 1 UNK 0.0001 9 C6 -3.5290 1.0640 -0.1420 C.ar 1 UNK 0.0000 10 C7 -3.3610 -0.1490 -0.8090 C.ar 1 UNK 0.0001 11 C8 -2.2070 -0.9050 -0.6020 C.ar 1 UNK 0.0029 12 H 2.4870 0.9890 -0.0250 H 1 UNK 0.1418 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 3 12 1 5 4 5 2 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02108_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5650 -10.9160 0.0030 O.3 1 UNK -0.2868 2 C 2.6230 -9.5560 -0.2830 C.ar 1 UNK 0.1941 3 C1 2.0160 -8.6320 0.5730 C.ar 1 UNK 0.0489 4 C2 2.0810 -7.2670 0.2840 C.ar 1 UNK -0.0069 5 C3 2.7490 -6.8240 -0.8600 C.ar 1 UNK -0.0451 6 C4 3.3520 -7.7480 -1.7180 C.ar 1 UNK -0.0051 7 C5 3.2910 -9.1130 -1.4270 C.ar 1 UNK 0.0412 8 O1 0.0130 -9.6480 1.4500 O.3 1 UNK -0.2151 9 C6 1.2820 -9.1040 1.8240 C.3 1 UNK 0.2117 10 H 2.8040 -5.7500 -1.0910 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 8 9 1 @MOLECULE FDBF02109_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8630 -2.5240 1.0860 C.3 1 UNK 0.0113 2 O -2.5390 -1.7100 2.6460 O.3 1 UNK -0.2186 3 C1 -2.2940 -2.0040 1.2710 C.3 1 UNK 0.1701 4 O1 -3.2140 2.6860 -1.7310 O.3 1 UNK -0.2866 5 C2 -2.9780 1.5590 -1.0010 C.ar 1 UNK 0.1957 6 C3 -1.9530 1.5210 -0.0550 C.ar 1 UNK 0.0418 7 C4 -1.7300 0.3600 0.6850 C.ar 1 UNK 0.0014 8 C5 -2.5350 -0.7450 0.4680 C.ar 1 UNK 0.0076 9 C6 -3.5560 -0.7250 -0.4660 C.ar 1 UNK 0.0014 10 C7 -3.7790 0.4360 -1.2060 C.ar 1 UNK 0.0418 11 H -0.6650 -2.7570 0.0300 H 1 UNK 0.0342 @BOND 1 1 11 1 2 1 3 1 3 2 3 1 4 3 8 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02109_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8630 -2.5240 1.0860 C.3 1 UNK 0.0405 2 O -2.5390 -1.7100 2.6460 O.3 1 UNK -0.2183 3 C1 -2.2940 -2.0040 1.2710 C.3 1 UNK 0.1743 4 O1 -3.2140 2.6860 -1.7310 O.3 1 UNK -0.2872 5 C2 -2.9780 1.5590 -1.0010 C.ar 1 UNK 0.1879 6 C3 -1.9530 1.5210 -0.0550 C.ar 1 UNK -0.0062 7 C4 -1.7300 0.3600 0.6850 C.ar 1 UNK -0.0070 8 C5 -2.5350 -0.7450 0.4680 C.ar 1 UNK 0.0073 9 C6 -3.5560 -0.7250 -0.4660 C.ar 1 UNK 0.0014 10 C7 -3.7790 0.4360 -1.2060 C.ar 1 UNK 0.0411 11 H -1.3130 2.3990 0.1200 H 1 UNK 0.0662 @BOND 1 1 3 1 2 2 3 1 3 3 8 1 4 4 5 1 5 5 10 ar 6 5 6 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02109_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5650 -10.9160 0.0030 O.3 1 UNK -0.2872 2 C 2.6230 -9.5560 -0.2830 C.ar 1 UNK 0.1879 3 C1 2.0160 -8.6320 0.5730 C.ar 1 UNK -0.0062 4 C2 2.0810 -7.2670 0.2840 C.ar 1 UNK -0.0070 5 C3 2.7490 -6.8240 -0.8600 C.ar 1 UNK 0.0073 6 C4 3.3520 -7.7480 -1.7180 C.ar 1 UNK 0.0014 7 C5 3.2910 -9.1130 -1.4270 C.ar 1 UNK 0.0411 8 C6 3.7820 -4.6430 -0.1930 C.3 1 UNK 0.0405 9 O1 1.5240 -4.7460 -1.0920 O.3 1 UNK -0.2183 10 C7 2.8250 -5.3350 -1.1810 C.3 1 UNK 0.1743 11 H 1.4860 -8.9720 1.4750 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 11 1 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 8 10 1 11 9 10 1 @MOLECULE FDBF02109_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5650 -10.9160 0.0030 O.3 1 UNK -0.2866 2 C 2.6230 -9.5560 -0.2830 C.ar 1 UNK 0.1957 3 C1 2.0160 -8.6320 0.5730 C.ar 1 UNK 0.0418 4 C2 2.0810 -7.2670 0.2840 C.ar 1 UNK 0.0014 5 C3 2.7490 -6.8240 -0.8600 C.ar 1 UNK 0.0076 6 C4 3.3520 -7.7480 -1.7180 C.ar 1 UNK 0.0014 7 C5 3.2910 -9.1130 -1.4270 C.ar 1 UNK 0.0418 8 C6 3.7820 -4.6430 -0.1930 C.3 1 UNK 0.0113 9 O1 1.5240 -4.7460 -1.0920 O.3 1 UNK -0.2186 10 C7 2.8250 -5.3350 -1.1810 C.3 1 UNK 0.1701 11 H 3.9100 -3.5890 -0.4830 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 8 10 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF02112_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.1020 0.5400 -0.0360 N.pl3 1 UNK -0.2637 2 Cl 1.3610 -0.4330 -2.4630 Cl 1 UNK -0.0812 3 C 2.0780 -0.0970 -0.9190 C.ar 1 UNK 0.0690 4 C1 1.2810 0.3550 0.1400 C.ar 1 UNK 0.0818 5 C2 1.8760 0.6220 1.3780 C.ar 1 UNK 0.0730 6 Cl1 0.9440 1.1820 2.7220 Cl 1 UNK -0.0809 7 C3 3.2470 0.4390 1.5560 C.ar 1 UNK 0.0124 8 C4 4.0340 -0.0110 0.4960 C.ar 1 UNK -0.0025 9 C5 3.4490 -0.2800 -0.7420 C.ar 1 UNK -0.0100 10 C6 4.3320 -0.7610 -1.8480 C.3 1 UNK 0.0320 11 H -0.9650 -0.1280 0.1000 H 1 UNK 0.1700 @BOND 1 1 11 1 2 1 4 1 3 2 3 1 4 3 9 ar 5 3 4 ar 6 4 5 ar 7 5 7 ar 8 5 6 1 9 7 8 ar 10 8 9 ar 11 9 10 1 @MOLECULE FDBF02113_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5840 0.4600 0.1290 C.3 1 UNK -0.0082 2 C1 -5.9940 0.4370 0.6920 C.ar 1 UNK -0.0371 3 C2 -6.6490 -0.7610 0.3270 C.ar 1 UNK -0.0059 4 C3 -5.7430 -1.5650 -0.4650 C.ar 1 UNK -0.0059 5 C4 -4.5180 -0.8720 -0.5980 C.ar 1 UNK -0.0371 6 C5 -3.4640 -1.4050 -1.3200 C.ar 1 UNK -0.0059 7 C6 -3.6390 -2.6570 -1.9120 C.ar 1 UNK -0.0004 8 C7 -4.8530 -3.3520 -1.7790 C.ar 1 UNK -0.0000 9 C8 -5.9160 -2.8080 -1.0520 C.ar 1 UNK -0.0004 10 C9 -7.9530 -1.0010 0.7290 C.ar 1 UNK -0.0004 11 C10 -8.6000 -0.0290 1.4970 C.ar 1 UNK -0.0000 12 C11 -7.9460 1.1630 1.8530 C.ar 1 UNK -0.0004 13 C12 -6.6320 1.4050 1.4490 C.ar 1 UNK -0.0059 14 N -4.3250 1.6260 -0.7580 N.4 1 UNK 0.3908 15 C13 -4.5210 2.9420 0.0060 C.3 1 UNK -0.0953 16 C14 -5.2830 1.6190 -1.9560 C.3 1 UNK -0.0953 17 C15 -2.8880 1.5910 -1.2920 C.3 1 UNK -0.0994 18 H -2.1880 1.5990 -0.4440 H 1 UNK 0.0068 @BOND 1 1 14 1 2 1 5 1 3 1 2 1 4 2 3 ar 5 2 13 ar 6 3 4 1 7 3 10 ar 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 16 1 18 14 17 1 19 14 15 1 20 17 18 1 @MOLECULE FDBF02114_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5840 0.4600 0.1290 C.3 1 UNK -0.0077 2 C1 -5.9940 0.4370 0.6920 C.ar 1 UNK -0.0370 3 C2 -6.6490 -0.7610 0.3270 C.ar 1 UNK -0.0059 4 C3 -5.7430 -1.5650 -0.4650 C.ar 1 UNK -0.0059 5 C4 -4.5180 -0.8720 -0.5980 C.ar 1 UNK -0.0370 6 C5 -3.4640 -1.4050 -1.3200 C.ar 1 UNK -0.0059 7 C6 -3.6390 -2.6570 -1.9120 C.ar 1 UNK -0.0004 8 C7 -4.8530 -3.3520 -1.7790 C.ar 1 UNK -0.0000 9 C8 -5.9160 -2.8080 -1.0520 C.ar 1 UNK -0.0004 10 C9 -7.9530 -1.0010 0.7290 C.ar 1 UNK -0.0004 11 C10 -8.6000 -0.0290 1.4970 C.ar 1 UNK -0.0000 12 C11 -7.9460 1.1630 1.8530 C.ar 1 UNK -0.0004 13 C12 -6.6320 1.4050 1.4490 C.ar 1 UNK -0.0059 14 N -4.3250 1.6260 -0.7580 N.4 1 UNK 0.3932 15 C13 -4.5210 2.9420 0.0060 C.3 1 UNK -0.0948 16 C14 -5.2830 1.6190 -1.9560 C.3 1 UNK -0.0948 17 C15 -1.9190 1.6010 -0.1190 C.3 1 UNK -0.0487 18 C16 -2.8880 1.5910 -1.2920 C.3 1 UNK -0.0768 19 H -0.8760 1.6110 -0.4680 H 1 UNK 0.0291 @BOND 1 1 14 1 2 1 5 1 3 1 2 1 4 2 3 ar 5 2 13 ar 6 3 4 1 7 3 10 ar 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 16 1 18 14 18 1 19 14 15 1 20 17 18 1 21 17 19 1 @MOLECULE FDBF02116_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4690 1.6150 -0.6040 C.3 1 UNK -0.0285 2 C1 -4.5840 0.4600 0.1290 C.3 1 UNK -0.0077 3 C2 -5.9940 0.4370 0.6920 C.ar 1 UNK -0.0370 4 C3 -6.6490 -0.7610 0.3270 C.ar 1 UNK -0.0059 5 C4 -5.7430 -1.5650 -0.4650 C.ar 1 UNK -0.0059 6 C5 -4.5180 -0.8720 -0.5980 C.ar 1 UNK -0.0370 7 C6 -3.4640 -1.4050 -1.3200 C.ar 1 UNK -0.0059 8 C7 -3.6390 -2.6570 -1.9120 C.ar 1 UNK -0.0004 9 C8 -4.8530 -3.3520 -1.7790 C.ar 1 UNK -0.0000 10 C9 -5.9160 -2.8080 -1.0520 C.ar 1 UNK -0.0004 11 C10 -7.9530 -1.0010 0.7290 C.ar 1 UNK -0.0004 12 C11 -8.6000 -0.0290 1.4970 C.ar 1 UNK -0.0000 13 C12 -7.9460 1.1630 1.8530 C.ar 1 UNK -0.0004 14 C13 -6.6320 1.4050 1.4490 C.ar 1 UNK -0.0059 15 N -4.3250 1.6260 -0.7580 N.4 1 UNK 0.3934 16 C14 -4.5210 2.9420 0.0060 C.3 1 UNK -0.0948 17 C15 -5.2830 1.6190 -1.9560 C.3 1 UNK -0.0948 18 C16 -1.9190 1.6010 -0.1190 C.3 1 UNK -0.0268 19 C17 -2.8880 1.5910 -1.2920 C.3 1 UNK -0.0725 20 H 0.2360 1.6480 0.2400 H 1 UNK 0.0312 @BOND 1 1 18 1 2 1 20 1 3 2 15 1 4 2 6 1 5 2 3 1 6 3 4 ar 7 3 14 ar 8 4 5 1 9 4 11 ar 10 5 10 ar 11 5 6 ar 12 6 7 ar 13 7 8 ar 14 8 9 ar 15 9 10 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 15 17 1 20 15 19 1 21 15 16 1 22 18 19 1 @MOLECULE FDBF02119_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3930 -0.4760 -0.8550 C.3 1 UNK 0.0066 2 C1 1.7360 -1.3750 0.1700 C.3 1 UNK 0.0301 3 C2 1.4410 -2.7670 -0.3780 C.3 1 UNK 0.0025 4 C3 2.4770 -3.6600 0.2990 C.3 1 UNK 0.0001 5 C4 3.6440 -2.7460 0.6770 C.3 1 UNK 0.0001 6 C5 3.2610 -1.3510 0.1930 C.3 1 UNK 0.0025 7 O 1.7410 -0.3870 -1.9680 O.3 1 UNK -0.2235 8 C6 1.1330 -0.2610 -0.6680 C.3 1 UNK 0.1477 9 H -0.9910 -0.3840 0.0630 H 1 UNK 0.0338 @BOND 1 1 8 1 2 1 9 1 3 2 8 1 4 2 3 1 5 2 6 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 1 @MOLECULE FDBF02119_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3930 -0.4760 -0.8550 C.3 1 UNK 0.0286 2 C1 1.7360 -1.3750 0.1700 C.3 1 UNK 0.0244 3 C2 1.4410 -2.7670 -0.3780 C.3 1 UNK 0.0021 4 C3 2.4770 -3.6600 0.2990 C.3 1 UNK 0.0001 5 C4 3.6440 -2.7460 0.6770 C.3 1 UNK 0.0001 6 C5 3.2610 -1.3510 0.1930 C.3 1 UNK 0.0021 7 O 1.7410 -0.3870 -1.9680 O.3 1 UNK -0.2299 8 C6 1.1330 -0.2610 -0.6680 C.3 1 UNK 0.1086 9 H 1.3590 0.7570 -0.3180 H 1 UNK 0.0640 @BOND 1 1 8 1 2 2 8 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02119_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2250 -0.3470 0.4230 C.3 1 UNK -0.0238 2 C1 -0.3930 -0.4760 -0.8550 C.3 1 UNK 0.0284 3 C2 1.7360 -1.3750 0.1700 C.3 1 UNK 0.0304 4 C3 1.4410 -2.7670 -0.3780 C.3 1 UNK 0.0025 5 C4 2.4770 -3.6600 0.2990 C.3 1 UNK 0.0001 6 C5 3.6440 -2.7460 0.6770 C.3 1 UNK 0.0001 7 C6 3.2610 -1.3510 0.1930 C.3 1 UNK 0.0025 8 O 1.7410 -0.3870 -1.9680 O.3 1 UNK -0.2232 9 C7 1.1330 -0.2610 -0.6680 C.3 1 UNK 0.1516 10 H -2.2890 -0.5100 0.1980 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 10 1 3 2 9 1 4 3 9 1 5 3 4 1 6 3 7 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 1 @MOLECULE FDBF02119_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2250 -0.3470 0.4230 C.3 1 UNK 0.0023 2 C1 -0.3930 -0.4760 -0.8550 C.3 1 UNK 0.0264 3 C2 1.7360 -1.3750 0.1700 C.3 1 UNK 0.0244 4 C3 1.4410 -2.7670 -0.3780 C.3 1 UNK 0.0021 5 C4 2.4770 -3.6600 0.2990 C.3 1 UNK 0.0001 6 C5 3.6440 -2.7460 0.6770 C.3 1 UNK 0.0001 7 C6 3.2610 -1.3510 0.1930 C.3 1 UNK 0.0021 8 O 1.7410 -0.3870 -1.9680 O.3 1 UNK -0.2299 9 C7 1.1330 -0.2610 -0.6680 C.3 1 UNK 0.1085 10 H 1.3590 0.7570 -0.3180 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 9 1 3 3 9 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF02120_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7360 -1.3750 0.1700 C.3 1 UNK 0.0264 2 C1 1.4410 -2.7670 -0.3780 C.3 1 UNK 0.0022 3 C2 2.4770 -3.6600 0.2990 C.3 1 UNK 0.0001 4 C3 3.6440 -2.7460 0.6770 C.3 1 UNK 0.0001 5 C4 3.2610 -1.3510 0.1930 C.3 1 UNK 0.0022 6 O 1.7410 -0.3870 -1.9680 O.3 1 UNK -0.2277 7 C5 1.1330 -0.2610 -0.6680 C.3 1 UNK 0.1306 8 H 0.0510 -0.4140 -0.8010 H 1 UNK 0.0661 @BOND 1 1 7 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02120_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.5210 -1.9570 0.0760 O.3 1 UNK -0.2204 2 C -4.4640 -1.3660 0.8130 C.3 1 UNK 0.1820 3 C1 -2.3280 1.5320 -0.1270 C.3 1 UNK -0.0224 4 C2 -3.0450 0.7350 0.9780 C.3 1 UNK -0.0016 5 C3 -4.2390 0.0470 0.2940 C.3 1 UNK 0.0327 6 C4 -3.8620 0.0820 -1.1550 C.3 1 UNK 0.0023 7 C5 -2.8260 0.8940 -1.3870 C.3 1 UNK -0.0041 8 H -1.2320 1.5290 -0.0320 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 5 1 3 3 7 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02122_H_10 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3045 2 C 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 3 C1 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1122 4 C2 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0400 5 C3 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0317 6 C4 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0071 7 C5 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0005 8 C6 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0012 9 C7 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0139 10 H 1.4330 1.0160 -1.6530 H 1 UNK 0.0642 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 5 ar 5 4 9 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02122_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0260 1.9780 0.6860 N.pl3 1 UNK -0.2422 2 C -2.8050 1.9680 -0.5230 C.3 1 UNK 0.0866 3 C1 -0.6430 1.8550 0.7170 C.ar 1 UNK 0.0649 4 C2 0.0710 1.7120 -0.4720 C.ar 1 UNK 0.0161 5 C3 1.4600 1.5900 -0.4410 C.ar 1 UNK 0.0013 6 C4 2.1350 1.6100 0.7790 C.ar 1 UNK 0.0001 7 C5 1.4210 1.7530 1.9690 C.ar 1 UNK 0.0013 8 C6 0.0320 1.8760 1.9380 C.ar 1 UNK 0.0161 9 H -3.8720 2.0760 -0.2770 H 1 UNK 0.0557 @BOND 1 1 2 1 2 1 3 1 3 2 9 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02122_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4340 0.8120 0.7510 C.ar 1 UNK -0.0450 2 C1 1.6280 0.4190 1.8200 C.ar 1 UNK -0.0070 3 C2 0.2750 0.1500 1.6110 C.ar 1 UNK 0.0155 4 C3 -0.2710 0.2730 0.3340 C.ar 1 UNK 0.0653 5 C4 0.5340 0.6660 -0.7350 C.ar 1 UNK 0.0155 6 C5 1.8870 0.9360 -0.5260 C.ar 1 UNK -0.0070 7 C6 -2.5220 -0.4030 1.1730 C.3 1 UNK 0.1355 8 N -1.6390 0.0020 0.1230 N.pl3 1 UNK -0.2357 9 H 3.5000 1.0250 0.9150 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 7 8 1 @MOLECULE FDBF02122_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2410 -1.1260 -0.8570 C.3 1 UNK 0.0648 2 C1 3.5160 1.2250 -0.0530 C.3 1 UNK 0.1119 3 N 2.7020 0.0310 -0.1700 N.pl3 1 UNK -0.3098 4 C2 1.3980 0.0010 0.3650 C.ar 1 UNK 0.0476 5 C3 0.8880 1.1200 1.0240 C.ar 1 UNK 0.0145 6 C4 -0.4030 1.0900 1.5530 C.ar 1 UNK 0.0013 7 C5 -1.1690 -0.0590 1.4170 C.ar 1 UNK 0.0001 8 C6 -0.6730 -1.1780 0.7650 C.ar 1 UNK 0.0013 9 C7 0.6170 -1.1480 0.2360 C.ar 1 UNK 0.0145 10 H 3.6060 -1.8760 -0.1400 H 1 UNK 0.0538 @BOND 1 1 3 1 2 1 10 1 3 2 3 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02122_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9860 2.6950 -0.0230 N.pl3 1 UNK -0.3041 2 C -5.9390 2.4790 1.0480 C.3 1 UNK 0.1122 3 C1 -5.3330 3.5930 -1.1060 C.3 1 UNK 0.1122 4 C2 -1.3110 0.7290 -0.0070 C.ar 1 UNK -0.0450 5 C3 -1.8920 1.0430 -1.2180 C.ar 1 UNK -0.0071 6 C4 -3.1220 1.7020 -1.2230 C.ar 1 UNK 0.0139 7 C5 -3.7430 2.0300 -0.0180 C.ar 1 UNK 0.0479 8 C6 -3.1330 1.7000 1.1930 C.ar 1 UNK 0.0139 9 C7 -1.9030 1.0420 1.1980 C.ar 1 UNK -0.0071 10 H -0.3420 0.2090 -0.0030 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 4 5 ar 5 4 10 1 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02122_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2040 3.0040 0.4140 N.pl3 1 UNK -0.3313 2 C -2.8460 3.5500 1.5930 C.3 1 UNK 0.1085 3 C1 -0.8320 2.6780 0.4350 C.ar 1 UNK 0.0447 4 C2 -0.2230 2.1540 -0.7060 C.ar 1 UNK 0.0143 5 C3 1.1350 1.8320 -0.6860 C.ar 1 UNK 0.0013 6 C4 1.8820 2.0340 0.4750 C.ar 1 UNK 0.0001 7 C5 1.2720 2.5570 1.6150 C.ar 1 UNK 0.0013 8 C6 -0.0840 2.8790 1.5950 C.ar 1 UNK 0.0143 9 H -2.7970 2.8580 -0.5010 H 1 UNK 0.1469 @BOND 1 1 9 1 2 1 3 1 3 1 2 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02122_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.9080 19.0480 -0.1790 C.ar 1 UNK 0.0337 2 C1 12.6750 18.4150 0.0200 C.ar 1 UNK 0.0049 3 C2 12.5000 17.0610 -0.2760 C.ar 1 UNK -0.0439 4 C3 13.5710 16.3230 -0.7900 C.ar 1 UNK -0.0082 5 C4 14.8070 16.9400 -0.9960 C.ar 1 UNK 0.0006 6 C5 14.9700 18.2930 -0.6900 C.ar 1 UNK 0.0132 7 N 14.0890 20.3630 0.1090 N.pl3 1 UNK -0.3512 8 C6 14.4860 21.0680 -1.0970 C.3 1 UNK 0.0960 9 C7 15.1530 20.4980 1.0880 C.3 1 UNK 0.0960 10 C8 12.8860 20.9860 0.6380 C.3 1 UNK 0.0960 11 H 11.5200 16.5910 -0.1090 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 7 9 1 @MOLECULE FDBF02122_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK 0.1355 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0648 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0160 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.0007 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK -0.0082 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK -0.0438 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0078 8 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2357 9 H 4.6420 2.0420 0.0040 H 1 UNK 0.0630 @BOND 1 1 8 1 2 2 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 9 1 @MOLECULE FDBF02122_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2840 0.2190 -0.0830 N.pl3 1 UNK -0.3313 2 C -1.0130 0.9940 -1.0470 C.3 1 UNK 0.1085 3 C1 -0.3440 -1.1850 -0.0650 C.ar 1 UNK 0.0447 4 C2 -0.8010 -1.8530 1.0730 C.ar 1 UNK 0.0143 5 C3 -0.8620 -3.2470 1.0910 C.ar 1 UNK 0.0013 6 C4 -0.4660 -3.9760 -0.0290 C.ar 1 UNK 0.0001 7 C5 -0.0090 -3.3130 -1.1680 C.ar 1 UNK 0.0013 8 C6 0.0520 -1.9190 -1.1860 C.ar 1 UNK 0.0143 9 H 0.3450 0.7430 0.6510 H 1 UNK 0.1469 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02122_H_9 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3041 2 C 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 3 C1 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1122 4 C2 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0473 5 C3 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0145 6 C4 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0006 7 C5 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0082 8 C6 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0438 9 C7 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0062 10 H 2.5210 -3.5400 0.0670 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 10 1 @MOLECULE FDBF02123_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.9080 19.0480 -0.1790 C.ar 1 UNK -0.0420 2 C1 12.6750 18.4150 0.0200 C.ar 1 UNK 0.0293 3 C2 12.5000 17.0610 -0.2760 C.ar 1 UNK 0.1495 4 C3 13.5710 16.3230 -0.7900 C.ar 1 UNK 0.0376 5 C4 14.8070 16.9400 -0.9960 C.ar 1 UNK 0.0025 6 C5 14.9700 18.2930 -0.6900 C.ar 1 UNK -0.0081 7 O 11.2560 16.4640 -0.0640 O.3 1 UNK -0.4091 8 C6 11.2180 15.2620 0.5270 C.2 1 UNK 0.4257 9 O1 12.2250 14.6920 0.9210 O.2 1 UNK -0.2241 10 N 9.9760 14.7450 0.6530 N.am 1 UNK -0.1665 11 C7 8.8320 15.4930 0.1580 C.3 1 UNK 0.1421 12 H 14.0550 20.1130 0.0540 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 am 11 8 9 2 12 10 11 1 @MOLECULE FDBF02123_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.9080 19.0480 -0.1790 C.ar 1 UNK 0.0031 2 C1 12.6750 18.4150 0.0200 C.ar 1 UNK 0.0377 3 C2 12.5000 17.0610 -0.2760 C.ar 1 UNK 0.1500 4 C3 13.5710 16.3230 -0.7900 C.ar 1 UNK 0.0377 5 C4 14.8070 16.9400 -0.9960 C.ar 1 UNK 0.0031 6 C5 14.9700 18.2930 -0.6900 C.ar 1 UNK 0.0002 7 O 11.2560 16.4640 -0.0640 O.3 1 UNK -0.4103 8 C6 11.2180 15.2620 0.5270 C.2 1 UNK 0.4062 9 O1 12.2250 14.6920 0.9210 O.2 1 UNK -0.2260 10 N 9.9760 14.7450 0.6530 N.am 1 UNK -0.2686 11 C7 8.8320 15.4930 0.1580 C.3 1 UNK 0.1140 12 H 9.8590 13.7610 1.1310 H 1 UNK 0.1528 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 10 am 10 8 9 2 11 10 11 1 12 10 12 1 @MOLECULE FDBF02123_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 0.6530 0.0900 O.3 1 UNK -0.4101 2 C 3.4200 1.8400 -0.5310 C.2 1 UNK 0.4095 3 O1 2.3920 2.3730 -0.9200 O.2 1 UNK -0.2258 4 N 4.6460 2.3860 -0.6930 N.am 1 UNK -0.2422 5 C1 5.8170 1.6850 -0.1940 C.3 1 UNK 0.1184 6 C2 0.7900 -1.9490 0.2310 C.ar 1 UNK -0.0420 7 C3 2.0120 -1.3050 0.0040 C.ar 1 UNK 0.0293 8 C4 2.1920 0.0420 0.3310 C.ar 1 UNK 0.1494 9 C5 1.1400 0.7590 0.9070 C.ar 1 UNK 0.0376 10 C6 -0.0840 0.1300 1.1460 C.ar 1 UNK 0.0025 11 C7 -0.2530 -1.2140 0.8060 C.ar 1 UNK -0.0081 12 C8 4.7540 3.6720 -1.3580 C.3 1 UNK 0.1184 13 H 0.6360 -3.0060 -0.0310 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 2 4 am 5 4 12 1 6 4 5 1 7 6 13 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02123_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 0.6530 0.0900 O.3 1 UNK -0.4101 2 C 3.4200 1.8400 -0.5310 C.2 1 UNK 0.4092 3 O1 2.3920 2.3730 -0.9200 O.2 1 UNK -0.2258 4 N 4.6460 2.3860 -0.6930 N.am 1 UNK -0.2479 5 C1 5.8170 1.6850 -0.1940 C.3 1 UNK 0.1180 6 C2 0.7900 -1.9490 0.2310 C.ar 1 UNK 0.0031 7 C3 2.0120 -1.3050 0.0040 C.ar 1 UNK 0.0377 8 C4 2.1920 0.0420 0.3310 C.ar 1 UNK 0.1500 9 C5 1.1400 0.7590 0.9070 C.ar 1 UNK 0.0377 10 C6 -0.0840 0.1300 1.1460 C.ar 1 UNK 0.0031 11 C7 -0.2530 -1.2140 0.8060 C.ar 1 UNK 0.0002 12 C8 4.7540 3.6720 -1.3580 C.3 1 UNK 0.0708 13 H 4.9730 4.4510 -0.6140 H 1 UNK 0.0540 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 2 4 am 5 4 12 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 @MOLECULE FDBF02123_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9640 0.7100 -0.1520 C.ar 1 UNK 0.0031 2 C1 0.7160 0.2000 -0.5100 C.ar 1 UNK 0.0377 3 C2 -0.4110 0.9080 -0.1590 C.ar 1 UNK 0.1500 4 C3 -0.3570 2.0990 0.5310 C.ar 1 UNK 0.0377 5 C4 0.8910 2.6080 0.8880 C.ar 1 UNK 0.0031 6 C5 2.0520 1.9140 0.5470 C.ar 1 UNK 0.0002 7 O -1.6630 0.3980 -0.5170 O.3 1 UNK -0.4103 8 C6 -2.2320 -0.4480 0.4400 C.2 1 UNK 0.4062 9 O1 -1.6860 -0.7250 1.5070 O.2 1 UNK -0.2260 10 N -3.4810 -0.9370 0.0440 N.am 1 UNK -0.2686 11 C7 -4.2250 -1.8350 0.9160 C.3 1 UNK 0.1140 12 H -3.9640 -0.6830 -0.9110 H 1 UNK 0.1528 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 10 am 10 8 9 2 11 10 12 1 12 10 11 1 @MOLECULE FDBF02124_H_1 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7900 -1.9490 0.2310 C.ar 1 UNK 0.0374 2 C1 2.0120 -1.3050 0.0040 C.ar 1 UNK 0.0508 3 C2 2.1920 0.0420 0.3310 C.ar 1 UNK 0.1512 4 C3 1.1400 0.7590 0.9070 C.ar 1 UNK 0.0377 5 C4 -0.0840 0.1300 1.1460 C.ar 1 UNK 0.0044 6 C5 -0.2530 -1.2140 0.8060 C.ar 1 UNK 0.0134 7 O 3.4240 0.6530 0.0900 O.3 1 UNK -0.4102 8 C6 3.4200 1.8400 -0.5310 C.2 1 UNK 0.4062 9 O1 2.3920 2.3730 -0.9200 O.2 1 UNK -0.2260 10 N 4.6460 2.3860 -0.6930 N.am 1 UNK -0.2686 11 C7 5.8170 1.6850 -0.1940 C.3 1 UNK 0.1140 12 N1 0.6000 -3.2550 -0.0930 N.pl3 1 UNK -0.3511 13 C8 0.2210 -3.9960 1.0970 C.3 1 UNK 0.0960 14 C9 -0.4800 -3.3570 -1.0580 C.3 1 UNK 0.0960 15 C10 1.7920 -3.8640 -0.6610 C.3 1 UNK 0.0960 16 H 4.7280 3.3600 -1.1970 H 1 UNK 0.1528 @BOND 1 1 12 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 2 11 8 10 am 12 10 16 1 13 10 11 1 14 12 14 1 15 12 15 1 16 12 13 1 @MOLECULE FDBF02125_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.3 1 UNK -0.4652 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4179 3 O1 5.0790 -4.0300 2.1170 O.2 1 UNK -0.2248 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1689 5 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1187 6 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK 0.0254 7 H 6.6650 -2.6840 0.8570 H 1 UNK 0.2968 @BOND 1 1 7 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 5 1 6 5 6 1 @MOLECULE FDBF02125_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6520 -2.6540 0.4300 O.co2 1 UNK -0.2207 2 C 4.7740 -3.3900 1.1230 C.2 1 UNK 0.4629 3 O1 5.0790 -4.0300 2.1170 O.co2 1 UNK -0.2207 4 N 3.5200 -3.3680 0.6250 N.am 1 UNK -0.1661 5 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.1143 6 C2 1.9920 -3.0480 -1.3090 C.3 1 UNK -0.0027 7 H 1.2950 -3.5970 -0.6590 H 1 UNK 0.0330 @BOND 1 1 2 ar 2 2 4 am 3 2 3 ar 4 4 5 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF02125_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0772 2 C1 -0.8090 -1.7080 0.6770 C.3 1 UNK 0.0189 3 O -3.4820 1.6250 -0.6990 O.co2 1 UNK -0.2207 4 C2 -3.0850 0.9490 0.4200 C.2 1 UNK 0.4626 5 O1 -3.7720 0.8050 1.4260 O.co2 1 UNK -0.2207 6 N -1.8100 0.4650 0.2370 N.am 1 UNK -0.1718 7 H -0.1870 0.2350 1.5610 H 1 UNK 0.0545 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 3 4 ar 5 4 6 am 6 4 5 ar @MOLECULE FDBF02125_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.2560 16.4640 -0.0640 O.3 1 UNK -0.4662 2 C 11.2180 15.2620 0.5270 C.2 1 UNK 0.4017 3 O1 12.2250 14.6920 0.9210 O.2 1 UNK -0.2264 4 N 9.9760 14.7450 0.6530 N.am 1 UNK -0.2444 5 C1 8.8320 15.4930 0.1580 C.3 1 UNK 0.1183 6 C2 9.4910 12.3870 0.2170 C.3 1 UNK 0.0234 7 C3 9.8220 13.4470 1.2830 C.3 1 UNK 0.0968 8 H 12.2360 16.9340 -0.2310 H 1 UNK 0.2968 @BOND 1 1 8 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 5 1 6 4 7 1 7 6 7 1 @MOLECULE FDBF02125_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.2560 16.4640 -0.0640 O.co2 1 UNK -0.2223 2 C 11.2180 15.2620 0.5270 C.2 1 UNK 0.4473 3 O1 12.2250 14.6920 0.9210 O.co2 1 UNK -0.2223 4 N 9.9760 14.7450 0.6530 N.am 1 UNK -0.2417 5 C1 8.8320 15.4930 0.1580 C.3 1 UNK 0.1184 6 C2 9.4910 12.3870 0.2170 C.3 1 UNK -0.0047 7 C3 9.8220 13.4470 1.2830 C.3 1 UNK 0.0924 8 H 9.0010 11.5290 0.7010 H 1 UNK 0.0330 @BOND 1 1 2 ar 2 2 4 am 3 2 3 ar 4 4 5 1 5 4 7 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF02125_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK -0.0027 2 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.2207 3 C1 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4629 4 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.2207 5 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1661 6 C2 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.1143 7 H -1.5600 -2.2310 1.3090 H 1 UNK 0.0330 @BOND 1 1 6 1 2 1 7 1 3 2 3 ar 4 3 5 am 5 3 4 ar 6 5 6 1 @MOLECULE FDBF02125_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9430 4.0210 0.1030 C.3 1 UNK -0.0074 2 C1 -0.4290 4.7020 0.3290 C.3 1 UNK 0.0869 3 C2 -2.6040 4.1860 -0.1290 C.3 1 UNK 0.2731 4 N -1.4830 3.7070 0.2540 N.3 1 UNK -0.1861 5 O -2.8180 5.4610 -0.4730 O.3 1 UNK -0.1992 6 H 1.7830 4.5940 0.5230 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 6 1 3 2 4 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF02125_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9430 4.0210 0.1030 C.3 1 UNK 0.0143 2 C1 -0.4290 4.7020 0.3290 C.3 1 UNK 0.0536 3 C2 -2.6040 4.1860 -0.1290 C.3 1 UNK 0.2728 4 N -1.4830 3.7070 0.2540 N.3 1 UNK -0.1915 5 O -2.8180 5.4610 -0.4730 O.3 1 UNK -0.1992 6 H -0.5030 5.4860 -0.4380 H 1 UNK 0.0500 @BOND 1 1 2 1 2 2 6 1 3 2 4 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF02128_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3250 0.2260 -0.3400 C.3 1 UNK 0.0774 2 F 5.0310 2.5200 0.0810 F 1 UNK -0.1704 3 C1 5.9470 1.5270 0.0960 C.3 1 UNK 0.3940 4 F1 6.9570 1.8860 -0.7250 F 1 UNK -0.1704 5 F2 6.4370 1.4400 1.3510 F 1 UNK -0.1704 6 H 4.5010 -0.0260 0.3440 H 1 UNK 0.0399 @BOND 1 1 3 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF02128_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.2086 2 C -12.5210 0.1810 0.1340 C.3 1 UNK 0.2470 3 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.2086 4 C1 -11.0910 0.1860 0.6630 C.3 1 UNK 0.0678 5 H -13.2770 0.2350 0.9320 H 1 UNK 0.1024 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 @MOLECULE FDBF02128_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0462 2 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1988 3 C1 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3144 4 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1988 5 H 5.4090 -2.1570 0.0510 H 1 UNK 0.0370 @BOND 1 1 5 1 2 1 3 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF02130_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.1955 2 C -12.5210 0.1810 0.1340 C.3 1 UNK 0.3452 3 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.1955 4 F2 -13.4190 1.3810 1.9590 F 1 UNK -0.1650 5 C1 -13.5570 0.2550 1.2280 C.3 1 UNK 0.4541 6 F3 -13.4590 -0.7990 2.0670 F 1 UNK -0.1650 7 F4 -14.8030 0.2520 0.7070 F 1 UNK -0.1650 8 C2 -11.0910 0.1860 0.6630 C.3 1 UNK 0.0495 9 H -10.3580 0.1320 -0.1560 H 1 UNK 0.0371 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 2 5 1 5 4 5 1 6 5 7 1 7 5 6 1 8 8 9 1 @MOLECULE FDBF02131_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0475 2 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1646 3 C -8.6260 0.0870 0.0150 C.3 1 UNK 0.0742 4 C1 -10.0690 0.1100 -0.4790 C.3 1 UNK 0.0139 5 H -6.5480 -0.0320 -0.7100 H 1 UNK 0.1241 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 4 1 @MOLECULE FDBF02131_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8430 -1.3350 0.7720 C.3 1 UNK 0.0857 2 C1 1.1360 -2.2330 1.7780 C.3 1 UNK -0.0122 3 S 3.6150 -1.7370 0.6820 S.3 1 UNK 0.0432 4 O 4.2390 -1.2510 1.9530 O.3 1 UNK -0.1489 5 H 0.0660 -1.9900 1.8510 H 1 UNK 0.0322 @BOND 1 1 3 1 2 1 2 1 3 2 5 1 4 3 4 1 @MOLECULE FDBF02132_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0475 2 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1646 3 C -8.6260 0.0870 0.0150 C.3 1 UNK 0.0742 4 C1 -10.0690 0.1100 -0.4790 C.3 1 UNK 0.0129 5 C2 -11.0910 0.1860 0.6630 C.3 1 UNK 0.0010 6 H -6.5480 -0.0320 -0.7100 H 1 UNK 0.1241 @BOND 1 1 2 1 2 1 6 1 3 1 3 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF02132_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.4440 -0.0370 -1.3480 S.3 1 UNK 0.0435 2 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1489 3 C -8.6260 0.0870 0.0150 C.3 1 UNK 0.0899 4 C1 -10.0690 0.1100 -0.4790 C.3 1 UNK 0.0096 5 C2 -11.0910 0.1860 0.6630 C.3 1 UNK -0.0254 6 H -12.1230 0.1830 0.2810 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF02133_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.2086 2 C -12.5210 0.1810 0.1340 C.3 1 UNK 0.2468 3 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.2086 4 C1 -10.0690 0.1100 -0.4790 C.3 1 UNK 0.0053 5 C2 -8.6260 0.0870 0.0150 C.3 1 UNK 0.0002 6 C3 -11.0910 0.1860 0.6630 C.3 1 UNK 0.0625 7 H -13.2770 0.2350 0.9320 H 1 UNK 0.1024 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 2 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02133_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.1984 2 C -12.5210 0.1810 0.1340 C.3 1 UNK 0.3186 3 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.1984 4 C1 -10.0690 0.1100 -0.4790 C.3 1 UNK 0.0013 5 C2 -8.6260 0.0870 0.0150 C.3 1 UNK -0.0262 6 C3 -11.0910 0.1860 0.6630 C.3 1 UNK 0.0720 7 H -7.9070 0.0110 -0.8140 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 4 5 1 5 4 6 1 6 5 7 1 @MOLECULE FDBF02134_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.1952 2 C -12.5210 0.1810 0.1340 C.3 1 UNK 0.3487 3 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.1952 4 F2 -13.4190 1.3810 1.9590 F 1 UNK -0.1650 5 C1 -13.5570 0.2550 1.2280 C.3 1 UNK 0.4545 6 F3 -13.4590 -0.7990 2.0670 F 1 UNK -0.1650 7 F4 -14.8030 0.2520 0.7070 F 1 UNK -0.1650 8 C2 -10.0690 0.1100 -0.4790 C.3 1 UNK -0.0205 9 C3 -11.0910 0.1860 0.6630 C.3 1 UNK 0.0710 10 H -9.0280 0.0930 -0.1230 H 1 UNK 0.0314 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 2 5 1 5 4 5 1 6 5 7 1 7 5 6 1 8 8 10 1 9 8 9 1 @MOLECULE FDBF02135_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0736 2 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0232 3 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1608 4 C1 -4.6780 -0.1240 -1.1100 C.3 1 UNK -0.0131 5 C2 -8.6260 0.0870 0.0150 C.3 1 UNK 0.0913 6 H -3.7710 -0.0980 -0.4880 H 1 UNK 0.0322 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 2 5 1 5 4 6 1 @MOLECULE FDBF02135_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0778 2 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0281 3 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1611 4 C1 -4.6780 -0.1240 -1.1100 C.3 1 UNK 0.0142 5 C2 -8.6260 0.0870 0.0150 C.3 1 UNK 0.0523 6 H -9.6670 0.1040 -0.3410 H 1 UNK 0.0450 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 2 5 1 5 5 6 1 @MOLECULE FDBF02136_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6260 0.0870 0.0150 C.3 1 UNK -0.0262 2 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.1951 3 C1 -12.5210 0.1810 0.1340 C.3 1 UNK 0.3490 4 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.1951 5 F2 -13.4190 1.3810 1.9590 F 1 UNK -0.1650 6 C2 -13.5570 0.2550 1.2280 C.3 1 UNK 0.4545 7 F3 -13.4590 -0.7990 2.0670 F 1 UNK -0.1650 8 F4 -14.8030 0.2520 0.7070 F 1 UNK -0.1650 9 C3 -10.0690 0.1100 -0.4790 C.3 1 UNK 0.0014 10 C4 -11.0910 0.1860 0.6630 C.3 1 UNK 0.0752 11 H -7.9070 0.0110 -0.8140 H 1 UNK 0.0313 @BOND 1 1 11 1 2 1 9 1 3 2 3 1 4 3 4 1 5 3 10 1 6 3 6 1 7 5 6 1 8 6 8 1 9 6 7 1 10 9 10 1 @MOLECULE FDBF02137_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1190 -0.1040 -1.0620 C.3 1 UNK -0.0264 2 S -7.4440 -0.0370 -1.3480 S.3 1 UNK 0.0435 3 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1489 4 C1 -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0902 5 C2 -3.4140 -0.0880 -0.2430 C.3 1 UNK -0.0036 6 C3 -4.6780 -0.1240 -1.1100 C.3 1 UNK 0.0138 7 H -1.2130 -0.0180 -0.4440 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 5 1 3 2 3 1 4 2 4 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF02137_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1190 -0.1040 -1.0620 C.3 1 UNK 0.0000 2 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0475 3 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1646 4 C1 -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0742 5 C2 -3.4140 -0.0880 -0.2430 C.3 1 UNK 0.0009 6 C3 -4.6780 -0.1240 -1.1100 C.3 1 UNK 0.0129 7 H -8.1630 0.0380 -0.5190 H 1 UNK 0.1241 @BOND 1 1 5 1 2 2 3 1 3 2 7 1 4 2 4 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF02138_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0281 2 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1611 3 C -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0778 4 C1 -8.6260 0.0870 0.0150 C.3 1 UNK 0.0523 5 C2 -3.4140 -0.0880 -0.2430 C.3 1 UNK 0.0010 6 C3 -4.6780 -0.1240 -1.1100 C.3 1 UNK 0.0132 7 H -9.6670 0.1040 -0.3410 H 1 UNK 0.0450 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 3 6 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF02138_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0229 2 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1608 3 C -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0778 4 C1 -8.6260 0.0870 0.0150 C.3 1 UNK 0.0913 5 C2 -3.4140 -0.0880 -0.2430 C.3 1 UNK -0.0254 6 C3 -4.6780 -0.1240 -1.1100 C.3 1 UNK 0.0087 7 H -2.4850 -0.0990 -0.8310 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 3 6 1 5 5 6 1 6 5 7 1 @MOLECULE FDBF02139_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0241 2 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1608 3 C -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0736 4 C1 -8.6260 0.0870 0.0150 C.3 1 UNK 0.0781 5 C2 -4.6780 -0.1240 -1.1100 C.3 1 UNK -0.0131 6 C3 -10.0690 0.1100 -0.4790 C.3 1 UNK 0.0142 7 H -3.7710 -0.0980 -0.4880 H 1 UNK 0.0322 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 3 5 1 5 4 6 1 6 5 7 1 @MOLECULE FDBF02140_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1190 -0.1040 -1.0620 C.3 1 UNK -0.0264 2 C1 -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0781 3 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0228 4 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1608 5 C2 -8.6260 0.0870 0.0150 C.3 1 UNK 0.0913 6 C3 -3.4140 -0.0880 -0.2430 C.3 1 UNK -0.0036 7 C4 -4.6780 -0.1240 -1.1100 C.3 1 UNK 0.0129 8 H -1.2130 -0.0180 -0.4440 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 5 1 7 6 7 1 @MOLECULE FDBF02140_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1190 -0.1040 -1.0620 C.3 1 UNK 0.0000 2 C1 -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0778 3 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0281 4 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1611 5 C2 -8.6260 0.0870 0.0150 C.3 1 UNK 0.0523 6 C3 -3.4140 -0.0880 -0.2430 C.3 1 UNK 0.0009 7 C4 -4.6780 -0.1240 -1.1100 C.3 1 UNK 0.0132 8 H -9.6670 0.1040 -0.3410 H 1 UNK 0.0450 @BOND 1 1 6 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 5 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF02141_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0778 2 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0238 3 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1608 4 C1 -8.6260 0.0870 0.0150 C.3 1 UNK 0.0781 5 C2 -3.4140 -0.0880 -0.2430 C.3 1 UNK -0.0254 6 C3 -4.6780 -0.1240 -1.1100 C.3 1 UNK 0.0087 7 C4 -10.0690 0.1100 -0.4790 C.3 1 UNK 0.0142 8 H -2.4850 -0.0990 -0.8310 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 4 1 5 4 7 1 6 5 6 1 7 5 8 1 @MOLECULE FDBF02141_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9620 -0.0290 -0.2930 C.3 1 UNK 0.0781 2 S -7.4440 -0.0370 -1.3480 S.3 1 UNK -0.0241 3 O -7.5640 -1.4110 -1.9310 O.3 1 UNK -0.1608 4 C1 -8.6260 0.0870 0.0150 C.3 1 UNK 0.0736 5 C2 -3.4140 -0.0880 -0.2430 C.3 1 UNK 0.0010 6 C3 -4.6780 -0.1240 -1.1100 C.3 1 UNK 0.0132 7 C4 -10.0690 0.1100 -0.4790 C.3 1 UNK -0.0131 8 H -10.8020 0.1640 0.3400 H 1 UNK 0.0322 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 4 1 5 4 7 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF02142_H_10 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1680 1.2140 -0.5880 C.ar 1 UNK -0.0225 2 C1 -0.0450 2.4730 -0.1180 C.ar 1 UNK -0.0043 3 C2 0.5520 3.5270 -0.8090 C.ar 1 UNK -0.0003 4 C3 1.3330 3.2690 -1.9350 C.ar 1 UNK -0.0000 5 C4 1.5160 1.9570 -2.3710 C.ar 1 UNK -0.0003 6 C5 0.9190 0.9020 -1.6800 C.ar 1 UNK -0.0043 7 C6 -0.1560 -1.3730 -0.4960 C.3 1 UNK -0.0217 8 C7 -0.5010 0.0340 0.1860 C.3 1 UNK 0.0218 9 H 0.9330 -1.5060 -0.5780 H 1 UNK 0.0316 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 8 1 @MOLECULE FDBF02142_H_11 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1680 1.2140 -0.5880 C.ar 1 UNK -0.0228 2 C1 -0.0450 2.4730 -0.1180 C.ar 1 UNK -0.0043 3 C2 0.5520 3.5270 -0.8090 C.ar 1 UNK -0.0003 4 C3 1.3330 3.2690 -1.9350 C.ar 1 UNK -0.0000 5 C4 1.5160 1.9570 -2.3710 C.ar 1 UNK -0.0003 6 C5 0.9190 0.9020 -1.6800 C.ar 1 UNK -0.0043 7 C6 -0.1560 -1.3730 -0.4960 C.3 1 UNK -0.0220 8 C7 -0.5010 0.0340 0.1860 C.3 1 UNK 0.0181 9 C8 0.1710 -0.0060 1.6230 C.3 1 UNK 0.0044 10 H 0.9330 -1.5060 -0.5780 H 1 UNK 0.0316 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02142_H_12 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1680 1.2140 -0.5880 C.ar 1 UNK -0.0265 2 C1 -0.0450 2.4730 -0.1180 C.ar 1 UNK -0.0046 3 C2 0.5520 3.5270 -0.8090 C.ar 1 UNK -0.0003 4 C3 1.3330 3.2690 -1.9350 C.ar 1 UNK -0.0000 5 C4 1.5160 1.9570 -2.3710 C.ar 1 UNK -0.0003 6 C5 0.9190 0.9020 -1.6800 C.ar 1 UNK -0.0046 7 C6 -0.1560 -1.3730 -0.4960 C.3 1 UNK 0.0001 8 C7 -0.5010 0.0340 0.1860 C.3 1 UNK -0.0000 9 C8 0.1710 -0.0060 1.6230 C.3 1 UNK 0.0001 10 H -1.5980 0.1150 0.2130 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 10 1 10 8 9 1 @MOLECULE FDBF02142_H_13 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0550 0.1490 0.2240 C.ar 1 UNK -0.0228 2 C1 -2.7160 0.1610 -0.9680 C.ar 1 UNK -0.0043 3 C2 -4.1060 0.2640 -0.9330 C.ar 1 UNK -0.0003 4 C3 -4.7690 0.3500 0.2910 C.ar 1 UNK -0.0000 5 C4 -4.0420 0.3330 1.4810 C.ar 1 UNK -0.0003 6 C5 -2.6510 0.2300 1.4470 C.ar 1 UNK -0.0043 7 C6 -0.1560 -1.3730 -0.4960 C.3 1 UNK -0.0220 8 C7 -0.5010 0.0340 0.1860 C.3 1 UNK 0.0181 9 C8 0.1710 -0.0060 1.6230 C.3 1 UNK 0.0044 10 H 0.9330 -1.5060 -0.5780 H 1 UNK 0.0316 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02142_H_14 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7050 0.9550 -1.4900 C.3 1 UNK -0.0220 2 C1 -0.0640 0.2900 -0.2710 C.3 1 UNK 0.0181 3 C2 -0.5390 -1.1490 -0.7870 C.3 1 UNK 0.0044 4 C3 -1.2880 1.2090 0.0410 C.ar 1 UNK -0.0228 5 C4 -2.1670 0.7820 0.9880 C.ar 1 UNK -0.0043 6 C5 -3.2600 1.6030 1.2660 C.ar 1 UNK -0.0003 7 C6 -3.4190 2.8090 0.5840 C.ar 1 UNK -0.0000 8 C7 -2.4840 3.1950 -0.3770 C.ar 1 UNK -0.0003 9 C8 -1.3910 2.3740 -0.6560 C.ar 1 UNK -0.0043 10 H 1.6450 0.4980 -1.8330 H 1 UNK 0.0316 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02142_H_15 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7050 0.9550 -1.4900 C.3 1 UNK -0.0220 2 C1 -0.0640 0.2900 -0.2710 C.3 1 UNK 0.0181 3 C2 -0.5390 -1.1490 -0.7870 C.3 1 UNK 0.0044 4 C3 0.8360 0.0500 0.9790 C.ar 1 UNK -0.0228 5 C4 0.8910 1.0380 1.9150 C.ar 1 UNK -0.0043 6 C5 1.6960 0.8230 3.0340 C.ar 1 UNK -0.0003 7 C6 2.4070 -0.3700 3.1620 C.ar 1 UNK -0.0000 8 C7 2.3130 -1.3480 2.1720 C.ar 1 UNK -0.0003 9 C8 1.5080 -1.1330 1.0540 C.ar 1 UNK -0.0043 10 H 1.6450 0.4980 -1.8330 H 1 UNK 0.0316 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02142_H_16 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6550 1.2220 0.0110 C.ar 1 UNK -0.0302 2 C1 -1.0430 0.0040 0.3050 C.ar 1 UNK -0.0490 3 C2 -1.6950 -1.1940 0.0090 C.ar 1 UNK -0.0086 4 C3 -2.9580 -1.1730 -0.5820 C.ar 1 UNK -0.0006 5 C4 -3.5700 0.0460 -0.8760 C.ar 1 UNK -0.0004 6 C5 -2.9180 1.2430 -0.5800 C.ar 1 UNK -0.0049 7 C6 -0.9740 2.5140 0.3210 C.3 1 UNK 0.0218 8 C7 -1.7580 3.3610 1.3400 C.3 1 UNK 0.0047 9 C8 -0.6900 3.3460 -0.9440 C.3 1 UNK 0.0047 10 H -0.0470 -0.0130 0.7720 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 9 1 10 7 8 1 @MOLECULE FDBF02142_H_17 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6920 -1.9190 -0.0290 C.3 1 UNK 0.0224 2 C1 4.3160 -0.6750 0.6800 C.3 1 UNK 0.0047 3 C2 2.2160 -2.0170 0.1600 C.ar 1 UNK -0.0225 4 C3 1.3670 -1.9760 -0.9460 C.ar 1 UNK -0.0049 5 C4 -0.0130 -2.0700 -0.7690 C.ar 1 UNK -0.0087 6 C5 -0.5440 -2.2040 0.5140 C.ar 1 UNK -0.0451 7 C6 0.3050 -2.2460 1.6200 C.ar 1 UNK -0.0087 8 C7 1.6850 -2.1520 1.4430 C.ar 1 UNK -0.0049 9 C8 4.4670 -3.1800 0.4590 C.3 1 UNK 0.0047 10 H -1.6330 -2.2780 0.6530 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 9 1 3 1 2 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 10 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF02142_H_18 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2570 -0.1460 0.7440 C.ar 1 UNK -0.0231 2 C1 2.9050 1.1810 0.7290 C.ar 1 UNK -0.0126 3 C2 3.7720 2.0910 0.1240 C.ar 1 UNK -0.0454 4 C3 4.9630 1.6450 -0.4480 C.ar 1 UNK -0.0083 5 C4 5.2880 0.2890 -0.4150 C.ar 1 UNK -0.0009 6 C5 4.4210 -0.6210 0.1910 C.ar 1 UNK -0.0043 7 C6 2.3040 -1.1470 1.4110 C.3 1 UNK 0.0223 8 C7 2.7120 -1.1730 2.9120 C.3 1 UNK 0.0047 9 C8 2.4170 -2.6130 0.9270 C.3 1 UNK 0.0047 10 H 3.5160 3.1610 0.0980 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 5 6 ar 9 7 9 1 10 7 8 1 @MOLECULE FDBF02142_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3150 -0.6410 -0.6690 C.ar 1 UNK -0.0225 2 C1 -1.9530 -1.9400 -0.3540 C.ar 1 UNK -0.0043 3 C2 -2.8240 -2.7270 0.3980 C.ar 1 UNK -0.0003 4 C3 -4.0450 -2.2040 0.8240 C.ar 1 UNK -0.0000 5 C4 -4.3950 -0.8940 0.4980 C.ar 1 UNK -0.0003 6 C5 -3.5230 -0.1060 -0.2540 C.ar 1 UNK -0.0043 7 C6 -1.3700 0.2130 -1.4850 C.3 1 UNK 0.0218 8 C7 -0.3660 1.0280 -0.6570 C.3 1 UNK -0.0217 9 H 0.3210 0.3720 -0.1010 H 1 UNK 0.0316 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 @MOLECULE FDBF02142_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1300 -0.5530 0.5450 C.3 1 UNK 0.0218 2 C1 -2.4490 -2.0160 0.3630 C.ar 1 UNK -0.0225 3 C2 -3.7660 -2.4410 0.4410 C.ar 1 UNK -0.0043 4 C3 -4.0610 -3.7940 0.2730 C.ar 1 UNK -0.0003 5 C4 -3.0340 -4.7060 0.0280 C.ar 1 UNK -0.0000 6 C5 -1.7130 -4.2650 -0.0480 C.ar 1 UNK -0.0003 7 C6 -1.4190 -2.9120 0.1210 C.ar 1 UNK -0.0043 8 C7 -2.1470 0.2510 -0.7620 C.3 1 UNK -0.0217 9 H -1.9620 1.3300 -0.6530 H 1 UNK 0.0316 @BOND 1 1 8 1 2 1 2 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF02142_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0222 2 C1 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0049 3 C2 -0.3180 -1.7510 0.9490 C.ar 1 UNK -0.0087 4 C3 -1.0410 -1.5330 -0.2240 C.ar 1 UNK -0.0451 5 C4 -0.3750 -1.1960 -1.4020 C.ar 1 UNK -0.0087 6 C5 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0049 7 C6 3.2240 -1.1630 -0.2410 C.3 1 UNK 0.0264 8 C7 3.6850 0.2640 0.0850 C.3 1 UNK 0.0050 9 H -2.1370 -1.6280 -0.2200 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 7 8 1 @MOLECULE FDBF02142_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0265 2 C1 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0046 3 C2 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0003 4 C3 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0000 5 C4 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0003 6 C5 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0046 7 C6 0.7630 0.5450 0.2970 C.3 1 UNK 0.0001 8 C7 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0001 9 H 1.8200 0.3930 0.0330 H 1 UNK 0.0361 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 @MOLECULE FDBF02142_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9280 0.2630 -0.3990 C.ar 1 UNK -0.0265 2 C1 1.7060 1.5300 0.1410 C.ar 1 UNK -0.0046 3 C2 2.7480 2.2150 0.7650 C.ar 1 UNK -0.0003 4 C3 4.0130 1.6340 0.8490 C.ar 1 UNK -0.0000 5 C4 4.2360 0.3670 0.3100 C.ar 1 UNK -0.0003 6 C5 3.1930 -0.3190 -0.3150 C.ar 1 UNK -0.0046 7 C6 0.8130 -0.4690 -1.0660 C.3 1 UNK 0.0001 8 C7 1.1960 -1.4410 -2.2070 C.3 1 UNK 0.0001 9 H 0.1670 -0.9760 -0.3340 H 1 UNK 0.0361 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 @MOLECULE FDBF02142_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3280 0.7650 1.2020 C.ar 1 UNK -0.0228 2 C1 0.0240 0.6170 0.7310 C.ar 1 UNK -0.0126 3 C2 -1.0450 0.6130 1.6270 C.ar 1 UNK -0.0454 4 C3 -0.8100 0.7560 2.9940 C.ar 1 UNK -0.0083 5 C4 0.4950 0.9040 3.4650 C.ar 1 UNK -0.0009 6 C5 1.5640 0.9090 2.5700 C.ar 1 UNK -0.0043 7 C6 2.4710 0.7700 0.2440 C.3 1 UNK 0.0263 8 C7 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0050 9 H -2.0740 0.4970 1.2550 H 1 UNK 0.0630 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 @MOLECULE FDBF02142_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2840 -2.9910 -0.6860 C.ar 1 UNK -0.0299 2 C1 3.6120 -4.2080 -0.0880 C.ar 1 UNK -0.0490 3 C2 3.8870 -5.3220 -0.8810 C.ar 1 UNK -0.0086 4 C3 3.8330 -5.2200 -2.2710 C.ar 1 UNK -0.0006 5 C4 3.5050 -4.0040 -2.8690 C.ar 1 UNK -0.0004 6 C5 3.2300 -2.8890 -2.0760 C.ar 1 UNK -0.0049 7 C6 2.9830 -1.7730 0.1490 C.3 1 UNK 0.0258 8 C7 2.6360 -0.4980 -0.6420 C.3 1 UNK 0.0050 9 H 3.6590 -4.3060 1.0060 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 @MOLECULE FDBF02142_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0240 -3.8110 -0.4060 C.ar 1 UNK -0.0225 2 C1 0.9600 -5.2060 -0.4640 C.ar 1 UNK -0.0043 3 C2 0.0870 -5.9040 0.3750 C.ar 1 UNK -0.0003 4 C3 -0.7260 -5.2080 1.2750 C.ar 1 UNK -0.0000 5 C4 -0.6720 -3.8130 1.3240 C.ar 1 UNK -0.0003 6 C5 0.1970 -3.1170 0.4800 C.ar 1 UNK -0.0043 7 C6 3.2250 -2.5370 -0.5310 C.3 1 UNK -0.0217 8 C7 1.9920 -3.0480 -1.3090 C.3 1 UNK 0.0218 9 H 3.4480 -3.1660 0.3440 H 1 UNK 0.0316 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 @MOLECULE FDBF02142_H_9 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0150 0.6390 0.3730 C.3 1 UNK 0.0181 2 C1 -0.0060 -0.8610 0.1070 C.ar 1 UNK -0.0228 3 C2 -0.6020 -1.3230 -1.0480 C.ar 1 UNK -0.0043 4 C3 -0.6220 -2.6970 -1.2910 C.ar 1 UNK -0.0003 5 C4 -0.0460 -3.5760 -0.3750 C.ar 1 UNK -0.0000 6 C5 0.5500 -3.0820 0.7860 C.ar 1 UNK -0.0003 7 C6 0.5700 -1.7090 1.0290 C.ar 1 UNK -0.0043 8 C7 1.2700 1.3050 -0.2110 C.3 1 UNK -0.0220 9 C8 -1.2540 1.3180 -0.1640 C.3 1 UNK 0.0044 10 H 2.1790 0.9030 0.2610 H 1 UNK 0.0316 @BOND 1 1 8 1 2 1 9 1 3 1 2 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 10 1 @MOLECULE FDBF02151_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9460 -3.2050 1.3230 C.3 1 UNK 0.0128 2 C1 -2.1610 -3.5680 -0.1490 C.3 1 UNK -0.0250 3 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2204 4 C2 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1821 5 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2727 6 C3 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0722 7 C4 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0200 8 C5 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0358 9 C6 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0200 10 C7 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0722 11 C8 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0718 12 H -3.2090 -3.4710 -0.4690 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 11 1 3 2 12 1 4 3 4 1 5 4 8 1 6 5 10 1 7 5 6 1 8 5 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF02151_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9460 -3.2050 1.3230 C.3 1 UNK 0.0173 2 C1 -2.1610 -3.5680 -0.1490 C.3 1 UNK 0.0015 3 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2277 4 C2 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1307 5 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2727 6 C3 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0722 7 C4 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0196 8 C5 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0292 9 C6 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0196 10 C7 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0722 11 C8 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0721 12 H 3.3690 1.3230 -0.2230 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 11 1 3 3 4 1 4 4 12 1 5 4 8 1 6 5 10 1 7 5 6 1 8 5 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF02153_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1740 -2.0290 -0.4800 C.ar 1 UNK 0.0037 2 C1 -5.3160 -1.7880 0.2840 C.ar 1 UNK -0.0025 3 C2 -5.8230 -0.4930 0.3910 C.ar 1 UNK -0.0040 4 C3 -5.1870 0.5610 -0.2650 C.ar 1 UNK -0.0126 5 C4 -4.0450 0.3200 -1.0290 C.ar 1 UNK -0.0040 6 C5 -3.5390 -0.9750 -1.1370 C.ar 1 UNK -0.0025 7 C6 -5.7280 1.9460 -0.1500 C.3 1 UNK 0.1126 8 C7 -6.1390 2.4830 -1.5590 C.3 1 UNK 0.0157 9 C8 -6.9970 2.0900 0.7560 C.3 1 UNK 0.0157 10 O -4.7710 4.2140 0.1120 O.co2 1 UNK -0.2453 11 C9 -4.6750 2.9100 0.4800 C.2 1 UNK 0.3675 12 O1 -3.8290 2.5330 1.2840 O.co2 1 UNK -0.2453 13 O2 -3.7300 -3.8350 -1.9630 O.3 1 UNK -0.2229 14 C10 -3.6250 -3.4320 -0.5960 C.3 1 UNK 0.1530 15 H -2.5770 -3.5290 -0.2760 H 1 UNK 0.0710 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 10 7 11 1 11 7 9 1 12 10 11 ar 13 11 12 ar 14 13 14 1 15 14 15 1 @MOLECULE FDBF02153_H_2 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1610 -3.5680 -0.1490 C.3 1 UNK 0.0113 2 C1 -4.1740 -2.0290 -0.4800 C.ar 1 UNK 0.0074 3 C2 -5.3160 -1.7880 0.2840 C.ar 1 UNK -0.0022 4 C3 -5.8230 -0.4930 0.3910 C.ar 1 UNK -0.0040 5 C4 -5.1870 0.5610 -0.2650 C.ar 1 UNK -0.0126 6 C5 -4.0450 0.3200 -1.0290 C.ar 1 UNK -0.0040 7 C6 -3.5390 -0.9750 -1.1370 C.ar 1 UNK -0.0022 8 C7 -5.7280 1.9460 -0.1500 C.3 1 UNK 0.1126 9 C8 -6.1390 2.4830 -1.5590 C.3 1 UNK 0.0157 10 C9 -6.9970 2.0900 0.7560 C.3 1 UNK 0.0157 11 O -4.7710 4.2140 0.1120 O.co2 1 UNK -0.2453 12 C10 -4.6750 2.9100 0.4800 C.2 1 UNK 0.3675 13 O1 -3.8290 2.5330 1.2840 O.co2 1 UNK -0.2453 14 O2 -3.7300 -3.8350 -1.9630 O.3 1 UNK -0.2186 15 C11 -3.6250 -3.4320 -0.5960 C.3 1 UNK 0.1700 16 H -2.0070 -3.3070 0.9090 H 1 UNK 0.0342 @BOND 1 1 15 1 2 1 16 1 3 2 7 ar 4 2 15 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 8 1 10 6 7 ar 11 8 9 1 12 8 12 1 13 8 10 1 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF02155_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0280 -0.7310 1.3540 C.ar 1 UNK 0.0077 2 C1 -2.9550 0.2920 1.5560 C.ar 1 UNK -0.0025 3 C2 -4.2630 0.1490 1.0950 C.ar 1 UNK -0.0086 4 C3 -4.6460 -1.0170 0.4320 C.ar 1 UNK -0.0451 5 C4 -3.7190 -2.0400 0.2300 C.ar 1 UNK -0.0086 6 C5 -2.4110 -1.8970 0.6910 C.ar 1 UNK -0.0025 7 C6 0.1110 0.6630 1.3060 C.3 1 UNK 0.0375 8 O -0.6540 -0.4980 3.2810 O.3 1 UNK -0.2183 9 C7 -0.6110 -0.5770 1.8550 C.3 1 UNK 0.1742 10 C8 0.1930 0.6850 -0.2230 C.3 1 UNK 0.0030 11 C9 0.8960 1.9490 -0.7190 C.3 1 UNK 0.0001 12 H -5.6780 -1.1300 0.0680 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 10 1 10 7 9 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF02155_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0280 -0.7310 1.3540 C.ar 1 UNK 0.0077 2 C1 -2.9550 0.2920 1.5560 C.ar 1 UNK -0.0018 3 C2 -4.2630 0.1490 1.0950 C.ar 1 UNK -0.0002 4 C3 -4.6460 -1.0170 0.4320 C.ar 1 UNK -0.0000 5 C4 -3.7190 -2.0400 0.2300 C.ar 1 UNK -0.0002 6 C5 -2.4110 -1.8970 0.6910 C.ar 1 UNK -0.0018 7 C6 0.1110 0.6630 1.3060 C.3 1 UNK 0.0372 8 O -0.6540 -0.4980 3.2810 O.3 1 UNK -0.2183 9 C7 -0.6110 -0.5770 1.8550 C.3 1 UNK 0.1742 10 C8 0.1930 0.6850 -0.2230 C.3 1 UNK -0.0016 11 C9 0.8960 1.9490 -0.7190 C.3 1 UNK -0.0263 12 H 1.9260 2.0040 -0.3370 H 1 UNK 0.0313 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 9 1 10 8 9 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02155_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1740 -2.0290 -0.4800 C.ar 1 UNK 0.0077 2 C1 -5.3160 -1.7880 0.2840 C.ar 1 UNK -0.0025 3 C2 -5.8230 -0.4930 0.3910 C.ar 1 UNK -0.0086 4 C3 -5.1870 0.5610 -0.2650 C.ar 1 UNK -0.0451 5 C4 -4.0450 0.3200 -1.0290 C.ar 1 UNK -0.0086 6 C5 -3.5390 -0.9750 -1.1370 C.ar 1 UNK -0.0025 7 C6 -1.9460 -3.2050 1.3230 C.3 1 UNK 0.0030 8 C7 -2.1610 -3.5680 -0.1490 C.3 1 UNK 0.0375 9 O -3.7300 -3.8350 -1.9630 O.3 1 UNK -0.2183 10 C8 -3.6250 -3.4320 -0.5960 C.3 1 UNK 0.1742 11 C9 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0001 12 H -5.5860 1.5830 -0.1800 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 12 1 8 5 6 ar 9 7 8 1 10 7 11 1 11 8 10 1 12 9 10 1 @MOLECULE FDBF02155_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1740 -2.0290 -0.4800 C.ar 1 UNK 0.0077 2 C1 -5.3160 -1.7880 0.2840 C.ar 1 UNK -0.0018 3 C2 -5.8230 -0.4930 0.3910 C.ar 1 UNK -0.0002 4 C3 -5.1870 0.5610 -0.2650 C.ar 1 UNK -0.0000 5 C4 -4.0450 0.3200 -1.0290 C.ar 1 UNK -0.0002 6 C5 -3.5390 -0.9750 -1.1370 C.ar 1 UNK -0.0018 7 C6 -1.9460 -3.2050 1.3230 C.3 1 UNK -0.0016 8 C7 -2.1610 -3.5680 -0.1490 C.3 1 UNK 0.0372 9 O -3.7300 -3.8350 -1.9630 O.3 1 UNK -0.2183 10 C8 -3.6250 -3.4320 -0.5960 C.3 1 UNK 0.1742 11 C9 -0.4810 -3.3810 1.7240 C.3 1 UNK -0.0263 12 H 0.1730 -2.7270 1.1290 H 1 UNK 0.0313 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 11 1 10 8 10 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF02155_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1480 -0.3200 1.9580 O.3 1 UNK -0.2254 2 C 1.3260 -0.2730 0.5300 C.3 1 UNK 0.1273 3 C1 -1.2580 -0.5590 0.3720 C.3 1 UNK 0.0025 4 C2 -2.3740 -1.4110 -0.2340 C.3 1 UNK 0.0001 5 C3 1.3350 1.2140 0.1410 C.ar 1 UNK 0.0014 6 C4 0.8850 1.5650 -1.1080 C.ar 1 UNK -0.0022 7 C5 0.8930 2.9140 -1.4600 C.ar 1 UNK -0.0003 8 C6 1.3520 3.8690 -0.5530 C.ar 1 UNK -0.0000 9 C7 1.8020 3.4740 0.7070 C.ar 1 UNK -0.0003 10 C8 1.7930 2.1250 1.0600 C.ar 1 UNK -0.0022 11 C9 0.1270 -1.0790 -0.0570 C.3 1 UNK 0.0306 12 H 2.2800 -0.7430 0.2510 H 1 UNK 0.0685 @BOND 1 1 2 1 2 2 11 1 3 2 5 1 4 2 12 1 5 3 4 1 6 3 11 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02156_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2277 2 C 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1307 3 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2180 4 C1 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0888 5 C2 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0210 6 C3 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0293 7 C4 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0210 8 C5 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0888 9 H 3.3690 1.3230 -0.2230 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 9 1 3 2 6 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02156_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2204 2 C 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1821 3 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2975 4 C1 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0686 5 C2 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0197 6 C3 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0358 7 C4 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0197 8 C5 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0686 9 H -0.2650 -3.1650 1.5280 H 1 UNK 0.1232 @BOND 1 1 2 1 2 2 6 1 3 3 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02157_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8070 -1.4510 0.4100 O.2 1 UNK -0.2763 2 C 1.3430 -0.3390 0.0970 C.2 1 UNK 0.2372 3 N 2.1520 0.7510 -0.2340 N.am 1 UNK -0.0961 4 N1 3.5280 0.6190 -0.2220 N.3 1 UNK 0.0068 5 H 0.2550 -0.1810 0.0560 H 1 UNK 0.1284 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 @MOLECULE FDBF02157_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1357 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3374 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1075 5 H 6.6180 -1.0340 0.0640 H 1 UNK 0.1676 @BOND 1 1 4 1 2 1 5 1 3 2 3 2 4 3 4 am @MOLECULE FDBF02158_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8630 -0.3670 -0.9610 C.3 1 UNK 0.0008 2 S 5.0090 1.2440 -0.3830 S.O2 1 UNK 0.0570 3 O 5.9780 0.3050 -0.9240 O.2 1 UNK -0.1561 4 O1 4.5260 2.3480 -1.1960 O.2 1 UNK -0.1561 5 N 5.5950 1.8830 1.0910 N.3 1 UNK -0.0805 6 C1 4.6730 2.6340 1.9610 C.3 1 UNK 0.1358 7 C2 3.6050 0.3330 0.1800 C.3 1 UNK 0.1660 8 H 2.0020 -0.9680 -0.6330 H 1 UNK 0.0331 @BOND 1 1 8 1 2 1 7 1 3 2 4 2 4 2 3 2 5 2 7 1 6 2 5 1 7 5 6 1 @MOLECULE FDBF02162_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9310 5.2910 0.5570 O.3 1 UNK -0.3532 2 C 2.3810 6.1560 1.5590 C.3 1 UNK 0.1740 3 O1 1.8560 1.2840 0.0150 O.3 1 UNK -0.3601 4 C1 3.2570 1.5800 0.0440 C.3 1 UNK 0.0962 5 C2 3.4690 3.0880 -0.2050 C.3 1 UNK 0.0550 6 C3 2.7790 3.9050 0.9040 C.3 1 UNK 0.1252 7 C4 1.2920 3.4820 0.9520 C.3 1 UNK 0.2034 8 O2 0.6130 4.1040 2.0480 O.3 1 UNK -0.2180 9 C5 1.1760 1.9480 1.0880 C.3 1 UNK 0.1473 10 C6 -0.3090 1.5420 1.0660 C.3 1 UNK 0.0348 11 C7 3.4750 3.5980 2.2480 C.3 1 UNK 0.0324 12 H 3.7540 0.9670 -0.7220 H 1 UNK 0.0629 @BOND 1 1 6 1 2 1 2 1 3 3 4 1 4 3 9 1 5 4 12 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 9 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF02162_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0240 -10.8070 -1.4720 C.3 1 UNK 0.1741 2 O -1.9630 -11.1470 -0.4460 O.3 1 UNK -0.3508 3 C1 -3.0880 -10.2630 -0.4960 C.3 1 UNK 0.1501 4 C2 -2.6690 -8.8240 -0.1340 C.3 1 UNK 0.0575 5 C3 -3.9300 -7.9390 -0.0950 C.3 1 UNK 0.0963 6 O1 -4.8460 -8.4290 0.8940 O.3 1 UNK -0.3601 7 C4 -5.3230 -9.7320 0.5340 C.3 1 UNK 0.1474 8 C5 -6.3750 -10.1850 1.5640 C.3 1 UNK 0.0348 9 C6 -4.1580 -10.7430 0.5040 C.3 1 UNK 0.2057 10 O2 -4.6420 -12.0270 0.0990 O.3 1 UNK -0.2179 11 H -3.6520 -6.8960 0.1200 H 1 UNK 0.0629 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 9 1 5 4 5 1 6 5 11 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF02162_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.2500 -5.3460 0.0700 C.3 1 UNK 0.0963 2 C1 11.1330 -6.0690 0.8480 C.3 1 UNK 0.0575 3 C2 9.7650 -5.5060 0.4110 C.3 1 UNK 0.1501 4 C3 9.6410 -5.6060 -1.1220 C.3 1 UNK 0.2057 5 O 8.4360 -4.9580 -1.5400 O.3 1 UNK -0.2179 6 C4 10.8570 -4.9230 -1.7820 C.3 1 UNK 0.1474 7 C5 10.7550 -5.0560 -3.3130 C.3 1 UNK 0.0348 8 O1 12.0730 -5.5400 -1.3400 O.3 1 UNK -0.3601 9 O2 8.7000 -6.2470 1.0170 O.3 1 UNK -0.3508 10 C6 8.7130 -6.0600 2.4360 C.3 1 UNK 0.1741 11 H 13.2260 -5.7360 0.3940 H 1 UNK 0.0629 @BOND 1 1 8 1 2 1 11 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 9 1 7 4 6 1 8 4 5 1 9 6 7 1 10 6 8 1 11 9 10 1 @MOLECULE FDBF02162_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5680 -6.5810 0.1850 O.3 1 UNK -0.3795 2 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.1645 3 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1444 4 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0347 5 O1 -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3536 6 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.1448 7 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0642 8 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.1469 9 O2 -3.3410 -3.7450 0.0770 O.3 1 UNK -0.3509 10 C6 -2.9330 -2.5340 0.7230 C.3 1 UNK 0.1741 11 H -3.8460 -7.6240 -0.0300 H 1 UNK 0.2105 @BOND 1 1 11 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02162_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5680 -6.5810 0.1850 O.3 1 UNK -0.2179 2 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.2057 3 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1474 4 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0348 5 O1 -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3601 6 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.0963 7 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0575 8 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.1501 9 O2 -3.3410 -3.7450 0.0770 O.3 1 UNK -0.3508 10 C6 -2.9330 -2.5340 0.7230 C.3 1 UNK 0.1741 11 H -7.2040 -2.8770 -0.5150 H 1 UNK 0.0629 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 3 4 1 5 3 5 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02162_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.1448 2 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0642 3 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.1469 4 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK 0.1645 5 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.1444 6 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK 0.0347 7 O 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3536 8 O1 15.7100 -7.3820 -0.3780 O.3 1 UNK -0.3509 9 C6 16.8340 -8.1750 0.0180 C.3 1 UNK 0.1741 10 O2 13.5200 -5.8530 0.4920 O.3 1 UNK -0.3795 11 H 12.5440 -5.4640 0.1680 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 7 1 9 5 6 1 10 8 9 1 11 10 11 1 @MOLECULE FDBF02162_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8110 2.3460 -1.5600 O.3 1 UNK -0.3601 2 C 4.3120 1.8090 -0.3270 C.3 1 UNK 0.0962 3 C1 2.8310 2.1910 -0.1330 C.3 1 UNK 0.0550 4 C2 2.7150 3.7260 -0.0840 C.3 1 UNK 0.1252 5 C3 3.3200 4.2710 -1.3970 C.3 1 UNK 0.2034 6 O1 3.2530 5.6990 -1.4690 O.3 1 UNK -0.2180 7 C4 4.7770 3.7800 -1.5380 C.3 1 UNK 0.1473 8 C5 5.3800 4.3110 -2.8510 C.3 1 UNK 0.0348 9 C6 1.2210 4.0970 0.0060 C.3 1 UNK 0.0324 10 O2 3.4280 4.1730 1.0820 O.3 1 UNK -0.3532 11 C7 3.3260 5.5910 1.2610 C.3 1 UNK 0.1740 12 H 4.3960 0.7120 -0.3260 H 1 UNK 0.0629 @BOND 1 1 7 1 2 1 2 1 3 2 12 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 4 10 1 9 5 7 1 10 5 6 1 11 7 8 1 12 10 11 1 @MOLECULE FDBF02167_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1680 1.1450 0.1970 O.2 1 UNK -0.4697 2 C 0.9010 -0.1670 -0.3350 C.3 1 UNK 0.2017 3 C1 -0.4930 -0.6740 0.0810 C.3 1 UNK 0.0260 4 C2 -1.5690 0.3170 -0.3970 C.3 1 UNK 0.0289 5 C3 -1.1260 1.7370 -0.2290 C.2 1 UNK 0.0174 6 C4 0.1440 2.0490 0.0630 C.2 1 UNK 0.2137 7 C5 0.4720 3.4610 0.2660 C.2 1 UNK 0.4207 8 O1 1.7860 3.5850 0.5480 O.co2 1 UNK -0.2371 9 O2 -0.3300 4.3750 0.1890 O.co2 1 UNK -0.2371 10 H -0.7070 -1.6780 -0.3140 H 1 UNK 0.0356 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 10 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 9 ar 10 7 8 ar @MOLECULE FDBF02167_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1680 1.1450 0.1970 O.2 1 UNK -0.4694 2 C 0.9010 -0.1670 -0.3350 C.3 1 UNK 0.2057 3 C1 -0.4930 -0.6740 0.0810 C.3 1 UNK 0.0475 4 C2 -1.5690 0.3170 -0.3970 C.3 1 UNK 0.0068 5 C3 -1.1260 1.7370 -0.2290 C.2 1 UNK 0.0131 6 C4 0.1440 2.0490 0.0630 C.2 1 UNK 0.2134 7 C5 0.4720 3.4610 0.2660 C.2 1 UNK 0.4207 8 O1 1.7860 3.5850 0.5480 O.co2 1 UNK -0.2371 9 O2 -0.3300 4.3750 0.1890 O.co2 1 UNK -0.2371 10 H -2.4830 0.1520 0.1930 H 1 UNK 0.0363 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 10 1 7 5 6 2 8 6 7 1 9 7 9 ar 10 7 8 ar @MOLECULE FDBF02167_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1680 1.1450 0.1970 O.2 1 UNK -0.4774 2 C 0.9010 -0.1670 -0.3350 C.3 1 UNK 0.1455 3 C1 -0.4930 -0.6740 0.0810 C.3 1 UNK 0.0439 4 C2 -1.5690 0.3170 -0.3970 C.3 1 UNK 0.0328 5 C3 -1.1260 1.7370 -0.2290 C.2 1 UNK 0.0177 6 C4 0.1440 2.0490 0.0630 C.2 1 UNK 0.2134 7 C5 0.4720 3.4610 0.2660 C.2 1 UNK 0.4207 8 O1 1.7860 3.5850 0.5480 O.co2 1 UNK -0.2371 9 O2 -0.3300 4.3750 0.1890 O.co2 1 UNK -0.2371 10 H 1.7140 -0.8120 0.0300 H 1 UNK 0.0777 @BOND 1 1 2 1 2 1 6 1 3 2 10 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 9 ar 10 7 8 ar @MOLECULE FDBF02168_H_1 21 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5600 -1.0400 1.2440 O.3 1 UNK -0.4724 2 C -0.2870 -1.7090 0.9860 C.3 1 UNK 0.2259 3 C1 0.7510 -0.6230 0.6660 C.3 1 UNK 0.0677 4 C2 1.8680 -0.9530 -0.3320 C.3 1 UNK 0.0231 5 C3 2.5370 0.3990 -0.7300 C.3 1 UNK 0.0623 6 N 3.2120 0.9120 0.4870 N.3 1 UNK -0.2724 7 C4 2.3080 1.1800 1.6110 C.3 1 UNK 0.0726 8 C5 1.3920 -0.0150 1.9320 C.3 1 UNK 0.0254 9 C6 4.0950 2.0440 0.2300 C.3 1 UNK 0.0896 10 C7 1.5290 1.4000 -1.3970 C.3 1 UNK 0.0421 11 C8 0.1290 1.3490 -0.8440 C.ar 1 UNK -0.0218 12 C9 -0.1910 0.3570 0.0620 C.ar 1 UNK 0.0106 13 C10 -1.4800 0.1040 0.4840 C.ar 1 UNK 0.1270 14 C11 -2.5190 0.9190 0.0980 C.ar 1 UNK -0.0113 15 C12 -2.2220 1.9760 -0.7750 C.ar 1 UNK -0.0057 16 C13 -0.9110 2.1800 -1.2590 C.ar 1 UNK -0.0050 17 C14 1.3690 -1.7870 -1.5190 C.3 1 UNK 0.0097 18 C15 0.6810 -3.0510 -1.0180 C.3 1 UNK 0.0684 19 C16 -0.5130 -2.7000 -0.1590 C.2 1 UNK 0.1906 20 O1 -1.6020 -3.2460 -0.3370 O.2 1 UNK -0.2923 21 H -3.5510 0.7400 0.4360 H 1 UNK 0.0660 @BOND 1 1 13 1 2 1 2 1 3 2 19 1 4 2 3 1 5 3 4 1 6 3 12 1 7 3 8 1 8 4 17 1 9 4 5 1 10 5 10 1 11 5 6 1 12 6 9 1 13 6 7 1 14 7 8 1 15 10 11 1 16 11 16 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 14 21 1 22 15 16 ar 23 17 18 1 24 18 19 1 25 19 20 2 @MOLECULE FDBF02173_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4850 1.4810 0.0920 C.3 1 UNK 0.0463 2 N -2.5970 0.0440 -0.1880 N.3 1 UNK -0.2704 3 C1 -1.4710 -0.7190 0.3830 C.3 1 UNK 0.1379 4 C2 -1.6130 -2.2270 0.1330 C.3 1 UNK 0.0255 5 C3 -2.9480 -2.7570 0.6370 C.3 1 UNK 0.0033 6 C4 -4.0880 -1.9340 0.0560 C.3 1 UNK 0.0174 7 C5 -3.8860 -0.4450 0.3340 C.3 1 UNK 0.0722 8 O -0.2190 0.1350 -1.4440 O.2 1 UNK -0.2702 9 C6 -0.2060 -0.2750 -0.2880 C.2 1 UNK 0.2752 10 N1 0.8840 -0.4060 0.5630 N.am 1 UNK -0.0866 11 H -3.2910 2.0330 -0.4130 H 1 UNK 0.0495 @BOND 1 1 11 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 9 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 2 11 9 10 am @MOLECULE FDBF02173_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0080 0.0140 1.4090 O.2 1 UNK -0.2721 2 C 0.0940 0.4670 0.2740 C.2 1 UNK 0.2524 3 N 1.2100 0.4590 -0.5540 N.am 1 UNK -0.2327 4 N1 -2.3130 0.5420 0.1260 N.3 1 UNK -0.2653 5 C1 -1.0690 1.1380 -0.3930 C.3 1 UNK 0.1363 6 C2 -0.9730 2.6360 -0.0730 C.3 1 UNK 0.0254 7 C3 -2.1940 3.3970 -0.5710 C.3 1 UNK 0.0033 8 C4 -3.4640 2.7430 -0.0450 C.3 1 UNK 0.0174 9 C5 -3.4960 1.2540 -0.3900 C.3 1 UNK 0.0725 10 C6 -2.4270 -0.8810 -0.2200 C.3 1 UNK 0.0900 11 H 2.2020 0.0380 -0.3360 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 11 1 5 4 5 1 6 4 9 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF02173_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0080 0.0140 1.4090 O.2 1 UNK -0.2721 2 C 0.0940 0.4670 0.2740 C.2 1 UNK 0.2524 3 N 1.2100 0.4590 -0.5540 N.am 1 UNK -0.2327 4 N1 -2.3130 0.5420 0.1260 N.3 1 UNK -0.2665 5 C1 -1.0690 1.1380 -0.3930 C.3 1 UNK 0.1362 6 C2 -0.9730 2.6360 -0.0730 C.3 1 UNK 0.0254 7 C3 -2.1940 3.3970 -0.5710 C.3 1 UNK 0.0033 8 C4 -3.4640 2.7430 -0.0450 C.3 1 UNK 0.0174 9 C5 -3.4960 1.2540 -0.3900 C.3 1 UNK 0.0725 10 C6 -2.4270 -0.8810 -0.2200 C.3 1 UNK 0.0725 11 C7 -3.7060 -1.4710 0.3710 C.3 1 UNK 0.0188 12 H 2.2020 0.0380 -0.3360 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 12 1 5 4 5 1 6 4 9 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF02173_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0080 0.0140 1.4090 O.2 1 UNK -0.2702 2 C 0.0940 0.4670 0.2740 C.2 1 UNK 0.2752 3 N 1.2100 0.4590 -0.5540 N.am 1 UNK -0.0866 4 N1 -2.3130 0.5420 0.1260 N.3 1 UNK -0.2668 5 C1 -1.0690 1.1380 -0.3930 C.3 1 UNK 0.1381 6 C2 -0.9730 2.6360 -0.0730 C.3 1 UNK 0.0255 7 C3 -2.1940 3.3970 -0.5710 C.3 1 UNK 0.0033 8 C4 -3.4640 2.7430 -0.0450 C.3 1 UNK 0.0174 9 C5 -3.4960 1.2540 -0.3900 C.3 1 UNK 0.0725 10 C6 -2.4270 -0.8810 -0.2200 C.3 1 UNK 0.0679 11 C7 -3.7060 -1.4710 0.3710 C.3 1 UNK -0.0090 12 H -3.8130 -2.5330 0.1070 H 1 UNK 0.0327 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 4 5 1 5 4 9 1 6 4 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02173_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4780 0.3480 1.5770 O.2 1 UNK -0.2721 2 C -0.5710 0.1160 0.3760 C.2 1 UNK 0.2524 3 N 0.4550 -0.0890 -0.5380 N.am 1 UNK -0.2327 4 N1 -2.8530 0.8980 0.4380 N.3 1 UNK -0.2653 5 C1 -1.9120 0.0250 -0.2870 C.3 1 UNK 0.1363 6 C2 -2.3430 -1.4480 -0.2400 C.3 1 UNK 0.0254 7 C3 -3.7660 -1.6330 -0.7480 C.3 1 UNK 0.0033 8 C4 -4.7100 -0.6990 -0.0050 C.3 1 UNK 0.0174 9 C5 -4.2230 0.7470 -0.0840 C.3 1 UNK 0.0725 10 C6 -2.4660 2.3120 0.3540 C.3 1 UNK 0.0900 11 H 1.5370 -0.0820 -0.3430 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 11 1 5 4 5 1 6 4 9 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF02174_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.9690 -0.1880 0.1910 N.ar 1 UNK -0.2114 2 N1 1.8930 0.4910 1.3710 N.ar 1 UNK -0.1614 3 C 3.0990 1.0310 1.5300 C.ar 1 UNK 0.1339 4 C1 3.9740 0.7310 0.4790 C.ar 1 UNK 0.1249 5 C2 3.2380 -0.0520 -0.3810 C.ar 1 UNK 0.1749 6 N2 3.5530 -0.6350 -1.5710 N.ar 1 UNK -0.2243 7 C3 2.6070 -1.3190 -2.1350 C.ar 1 UNK 0.1021 8 C4 1.2320 -1.5280 -1.6180 C.ar 1 UNK 0.0399 9 C5 0.9620 -0.9360 -0.4430 C.ar 1 UNK 0.0860 10 N3 6.4390 1.4660 0.1740 N.1 1 UNK -0.1907 11 C6 5.3260 1.1340 0.3120 C.1 1 UNK 0.1052 12 C7 -0.3750 -1.0990 0.1550 C.ar 1 UNK 0.0172 13 C8 -1.3910 -0.1910 -0.1460 C.ar 1 UNK -0.0068 14 C9 -2.6570 -0.3470 0.4190 C.ar 1 UNK -0.0450 15 C10 -2.9070 -1.4110 1.2860 C.ar 1 UNK -0.0083 16 C11 -1.8920 -2.3180 1.5880 C.ar 1 UNK -0.0006 17 C12 -0.6260 -2.1630 1.0220 C.ar 1 UNK 0.0015 18 H -3.4580 0.3680 0.1810 H 1 UNK 0.0630 @BOND 1 1 9 ar 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 12 1 13 10 11 3 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 18 1 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF02175_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3120 2.4670 -0.1700 O.2 1 UNK -0.2745 2 C -3.4260 1.9400 -0.2040 C.2 1 UNK 0.2298 3 N -3.6730 0.5600 0.1170 N.am 1 UNK -0.2586 4 C1 -4.5960 2.7900 -0.6460 C.3 1 UNK 0.0952 5 C2 -5.0780 0.0540 0.0320 C.3 1 UNK 0.0982 6 C3 -5.3580 -0.4780 -1.3600 C.3 1 UNK 0.0237 7 C4 -0.3750 -1.0990 0.1550 C.ar 1 UNK -0.0438 8 C5 -1.3910 -0.1910 -0.1460 C.ar 1 UNK 0.0066 9 C6 -2.6570 -0.3470 0.4190 C.ar 1 UNK 0.0532 10 C7 -2.9070 -1.4110 1.2860 C.ar 1 UNK 0.0149 11 C8 -1.8920 -2.3180 1.5880 C.ar 1 UNK 0.0007 12 C9 -0.6260 -2.1630 1.0220 C.ar 1 UNK -0.0082 13 H 0.6230 -0.9770 -0.2910 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 5 1 5 3 9 1 6 5 6 1 7 7 13 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF02176_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.9690 -0.1880 0.1910 N.ar 1 UNK -0.2192 2 N1 1.8930 0.4910 1.3710 N.ar 1 UNK -0.1619 3 C 3.0990 1.0310 1.5300 C.ar 1 UNK 0.1339 4 C1 3.9740 0.7310 0.4790 C.ar 1 UNK 0.1249 5 C2 3.2380 -0.0520 -0.3810 C.ar 1 UNK 0.1742 6 N2 3.5530 -0.6350 -1.5710 N.ar 1 UNK -0.2244 7 C3 2.6070 -1.3190 -2.1350 C.ar 1 UNK 0.1015 8 C4 1.2320 -1.5280 -1.6180 C.ar 1 UNK 0.0314 9 C5 0.9620 -0.9360 -0.4430 C.ar 1 UNK 0.0414 10 H -0.0360 -1.0580 0.0030 H 1 UNK 0.0838 11 N3 6.4390 1.4660 0.1740 N.1 1 UNK -0.1907 12 C6 5.3260 1.1340 0.3120 C.1 1 UNK 0.1052 @BOND 1 1 9 ar 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 12 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 1 13 11 12 3 @MOLECULE FDBF02177_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1190 0.0630 1.7980 N.pl3 1 UNK -0.1286 2 C -1.3760 -0.5860 0.5680 C.ar 1 UNK 0.0845 3 C1 -2.6300 -0.4660 -0.0320 C.ar 1 UNK -0.0281 4 C2 -2.8870 -1.1040 -1.2450 C.ar 1 UNK -0.0070 5 C3 -1.8890 -1.8610 -1.8600 C.ar 1 UNK -0.0004 6 C4 -0.6350 -1.9800 -1.2610 C.ar 1 UNK 0.0046 7 C5 -0.4120 -1.3380 -0.0620 C.ar 1 UNK 0.0583 8 O 1.1160 -2.4390 1.3250 O.2 1 UNK -0.2831 9 C6 0.9430 -1.4870 0.5500 C.2 1 UNK 0.2355 10 H -3.4320 0.1240 0.4360 H 1 UNK 0.0644 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 9 1 10 8 9 2 @MOLECULE FDBF02177_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1190 0.0630 1.7980 N.pl3 1 UNK -0.1280 2 C -1.3760 -0.5860 0.5680 C.ar 1 UNK 0.0915 3 C1 -2.6300 -0.4660 -0.0320 C.ar 1 UNK 0.0181 4 C2 -2.8870 -1.1040 -1.2450 C.ar 1 UNK 0.0014 5 C3 -1.8890 -1.8610 -1.8600 C.ar 1 UNK 0.0002 6 C4 -0.6350 -1.9800 -1.2610 C.ar 1 UNK 0.0039 7 C5 -0.4120 -1.3380 -0.0620 C.ar 1 UNK 0.0476 8 O 1.1160 -2.4390 1.3250 O.2 1 UNK -0.2956 9 C6 0.9430 -1.4870 0.5500 C.2 1 UNK 0.1527 10 H 1.7670 -0.7910 0.3340 H 1 UNK 0.1082 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 9 1 9 8 9 2 10 9 10 1 @MOLECULE FDBF02178_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Br 5.5370 2.3950 -0.6540 Br 1 UNK -0.0490 2 C 4.1220 1.1990 -0.2830 C.ar 1 UNK 0.0346 3 C1 2.8760 1.3850 -0.8830 C.ar 1 UNK 0.0068 4 C2 1.8320 0.5020 -0.6100 C.ar 1 UNK 0.0030 5 C3 2.0320 -0.5670 0.2640 C.ar 1 UNK 0.0309 6 C4 3.2780 -0.7530 0.8640 C.ar 1 UNK 0.0030 7 C5 4.3220 0.1300 0.5900 C.ar 1 UNK 0.0068 8 O 1.1160 -2.4390 1.3250 O.2 1 UNK -0.2957 9 C6 0.9430 -1.4870 0.5500 C.2 1 UNK 0.1514 10 H -0.0550 -1.3780 0.0990 H 1 UNK 0.1082 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 1 @MOLECULE FDBF02179_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.3460 2.7270 0.5510 Cl 1 UNK -0.0828 2 C -1.1290 1.2070 0.2950 C.ar 1 UNK 0.0521 3 C1 -0.4520 -0.0020 0.5140 C.ar 1 UNK -0.0237 4 C2 -1.1320 -1.2090 0.2890 C.ar 1 UNK 0.0521 5 Cl1 -0.3580 -2.7320 0.5460 Cl 1 UNK -0.0828 6 C3 -2.4580 -1.2060 -0.1450 C.ar 1 UNK 0.0289 7 C4 -3.1190 0.0040 -0.3590 C.ar 1 UNK 0.0907 8 N -4.4590 0.0060 -0.8000 N.pl3 1 UNK -0.1280 9 C5 -2.4550 1.2100 -0.1390 C.ar 1 UNK 0.0289 10 H 0.5930 -0.0050 0.8590 H 1 UNK 0.0647 @BOND 1 1 2 1 2 2 9 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 6 ar 7 4 5 1 8 6 7 ar 9 7 8 1 10 7 9 ar @MOLECULE FDBF02180_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3160 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0781 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0940 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2354 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.0978 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0028 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0027 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK 0.0013 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0187 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0327 11 C8 0.6370 2.0340 -1.9230 C.3 1 UNK 0.1313 12 H 1.1850 4.2680 -0.2970 H 1 UNK 0.1029 @BOND 1 1 11 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 6 10 1 12 7 8 ar 13 8 9 ar @MOLECULE FDBF02180_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3071 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0781 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0947 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2243 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1786 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0033 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0110 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK -0.0438 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0104 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0326 11 C8 0.6370 2.0340 -1.9230 C.3 1 UNK 0.1320 12 H -3.6750 -0.2340 0.1330 H 1 UNK 0.0630 @BOND 1 1 11 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 6 10 1 11 7 8 ar 12 8 9 ar 13 8 12 1 @MOLECULE FDBF02180_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3134 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0783 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0948 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2243 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1782 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0027 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0027 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK 0.0013 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0187 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0327 11 C8 0.6370 2.0340 -1.9230 C.3 1 UNK 0.0820 12 H 1.4180 1.3100 -1.6480 H 1 UNK 0.0571 @BOND 1 1 11 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 6 10 1 11 7 8 ar 12 8 9 ar 13 11 12 1 @MOLECULE FDBF02183_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7060 1.0430 -1.5470 C.ar 1 UNK -0.0451 2 C1 1.3860 -0.3050 -1.4500 C.ar 1 UNK -0.0083 3 C2 2.3760 -1.2220 -1.1010 C.ar 1 UNK -0.0006 4 C3 3.6770 -0.7840 -0.8520 C.ar 1 UNK 0.0002 5 C4 3.9870 0.5720 -0.9510 C.ar 1 UNK -0.0006 6 C5 2.9970 1.4900 -1.3010 C.ar 1 UNK -0.0083 7 C6 4.7050 -1.7360 -0.4900 C.ar 1 UNK 0.0064 8 C7 4.9500 -2.0680 0.8450 C.ar 1 UNK 0.0798 9 C8 5.9480 -2.9890 1.1640 C.ar 1 UNK 0.0066 10 C9 6.7020 -3.5810 0.1510 C.ar 1 UNK 0.0002 11 C10 6.4580 -3.2510 -1.1820 C.ar 1 UNK 0.0000 12 C11 5.4610 -2.3300 -1.5020 C.ar 1 UNK 0.0002 13 O 4.9080 -1.3760 3.0810 O.co2 1 UNK -0.2406 14 C12 4.1840 -1.4740 1.9340 C.2 1 UNK 0.3878 15 O1 3.0130 -1.0950 1.8570 O.co2 1 UNK -0.2406 16 H 0.9250 1.7670 -1.8220 H 1 UNK 0.0630 @BOND 1 1 16 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 8 14 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF02184_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3129 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0777 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0943 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2313 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1208 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0033 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0110 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK -0.0438 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0104 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0326 11 C8 1.4840 4.4800 -0.3880 C.3 1 UNK 0.0718 12 C9 0.6370 2.0340 -1.9230 C.3 1 UNK 0.1316 13 H -3.6750 -0.2340 0.1330 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 11 1 10 6 7 ar 11 6 10 1 12 7 8 ar 13 8 9 ar 14 8 13 1 @MOLECULE FDBF02184_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3131 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0783 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0943 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2316 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1160 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0027 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0027 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK 0.0013 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0187 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0327 11 C8 1.4840 4.4800 -0.3880 C.3 1 UNK 0.0379 12 C9 0.6370 2.0340 -1.9230 C.3 1 UNK 0.1316 13 H 1.2650 5.5570 -0.3540 H 1 UNK 0.0393 @BOND 1 1 12 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 11 1 10 6 7 ar 11 6 10 1 12 7 8 ar 13 8 9 ar 14 11 13 1 @MOLECULE FDBF02184_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3192 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0780 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0943 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2313 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1204 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0027 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0027 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK 0.0013 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0187 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0327 11 C8 1.4840 4.4800 -0.3880 C.3 1 UNK 0.0718 12 C9 0.6370 2.0340 -1.9230 C.3 1 UNK 0.0816 13 H 1.4180 1.3100 -1.6480 H 1 UNK 0.0571 @BOND 1 1 12 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 11 1 10 6 7 ar 11 6 10 1 12 7 8 ar 13 8 9 ar 14 12 13 1 @MOLECULE FDBF02185_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3137 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0783 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0940 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2354 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.0980 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0028 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0027 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK 0.0013 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0187 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0327 11 C8 0.6370 2.0340 -1.9230 C.3 1 UNK 0.1336 12 C9 1.7060 1.0430 -1.5470 C.ar 1 UNK 0.0004 13 C10 1.3860 -0.3050 -1.4500 C.ar 1 UNK -0.0024 14 C11 2.3760 -1.2220 -1.1010 C.ar 1 UNK -0.0003 15 C12 3.6770 -0.7840 -0.8520 C.ar 1 UNK -0.0000 16 C13 3.9870 0.5720 -0.9510 C.ar 1 UNK -0.0003 17 C14 2.9970 1.4900 -1.3010 C.ar 1 UNK -0.0024 18 H 1.1850 4.2680 -0.2970 H 1 UNK 0.1029 @BOND 1 1 11 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 18 1 10 6 7 ar 11 6 10 1 12 7 8 ar 13 8 9 ar 14 11 12 1 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF02185_H_2 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3048 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0783 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0947 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2242 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1788 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0033 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0110 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK -0.0438 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0104 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0326 11 C8 0.6370 2.0340 -1.9230 C.3 1 UNK 0.1343 12 C9 1.7060 1.0430 -1.5470 C.ar 1 UNK 0.0004 13 C10 1.3860 -0.3050 -1.4500 C.ar 1 UNK -0.0024 14 C11 2.3760 -1.2220 -1.1010 C.ar 1 UNK -0.0003 15 C12 3.6770 -0.7840 -0.8520 C.ar 1 UNK -0.0000 16 C13 3.9870 0.5720 -0.9510 C.ar 1 UNK -0.0003 17 C14 2.9970 1.4900 -1.3010 C.ar 1 UNK -0.0024 18 H -3.6750 -0.2340 0.1330 H 1 UNK 0.0630 @BOND 1 1 11 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 6 10 1 11 7 8 ar 12 8 9 ar 13 8 18 1 14 11 12 1 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF02185_H_3 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3048 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0789 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0948 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2242 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1788 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0027 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0027 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK 0.0013 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0187 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0327 11 C8 0.6370 2.0340 -1.9230 C.3 1 UNK 0.1343 12 C9 1.7060 1.0430 -1.5470 C.ar 1 UNK 0.0004 13 C10 1.3860 -0.3050 -1.4500 C.ar 1 UNK -0.0030 14 C11 2.3760 -1.2220 -1.1010 C.ar 1 UNK -0.0086 15 C12 3.6770 -0.7840 -0.8520 C.ar 1 UNK -0.0451 16 C13 3.9870 0.5720 -0.9510 C.ar 1 UNK -0.0086 17 C14 2.9970 1.4900 -1.3010 C.ar 1 UNK -0.0030 18 H 4.4580 -1.5080 -0.5760 H 1 UNK 0.0630 @BOND 1 1 11 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 6 10 1 11 7 8 ar 12 8 9 ar 13 11 12 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar @MOLECULE FDBF02187_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3107 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0779 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0943 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2313 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1210 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0033 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0110 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK -0.0438 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0104 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0326 11 C8 1.4840 4.4800 -0.3880 C.3 1 UNK 0.0719 12 C9 0.6370 2.0340 -1.9230 C.3 1 UNK 0.1339 13 C10 1.7060 1.0430 -1.5470 C.ar 1 UNK 0.0004 14 C11 1.3860 -0.3050 -1.4500 C.ar 1 UNK -0.0024 15 C12 2.3760 -1.2220 -1.1010 C.ar 1 UNK -0.0003 16 C13 3.6770 -0.7840 -0.8520 C.ar 1 UNK -0.0000 17 C14 3.9870 0.5720 -0.9510 C.ar 1 UNK -0.0003 18 C15 2.9970 1.4900 -1.3010 C.ar 1 UNK -0.0024 19 H -3.6750 -0.2340 0.1330 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 11 1 10 6 7 ar 11 6 10 1 12 7 8 ar 13 8 9 ar 14 8 19 1 15 12 13 1 16 13 14 ar 17 13 18 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF02187_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3109 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0785 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0943 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2316 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1162 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0027 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0027 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK 0.0013 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0187 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0327 11 C8 1.4840 4.4800 -0.3880 C.3 1 UNK 0.0379 12 C9 0.6370 2.0340 -1.9230 C.3 1 UNK 0.1339 13 C10 1.7060 1.0430 -1.5470 C.ar 1 UNK 0.0004 14 C11 1.3860 -0.3050 -1.4500 C.ar 1 UNK -0.0024 15 C12 2.3760 -1.2220 -1.1010 C.ar 1 UNK -0.0003 16 C13 3.6770 -0.7840 -0.8520 C.ar 1 UNK -0.0000 17 C14 3.9870 0.5720 -0.9510 C.ar 1 UNK -0.0003 18 C15 2.9970 1.4900 -1.3010 C.ar 1 UNK -0.0024 19 H 1.2650 5.5570 -0.3540 H 1 UNK 0.0393 @BOND 1 1 12 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 11 1 10 6 7 ar 11 6 10 1 12 7 8 ar 13 8 9 ar 14 11 19 1 15 12 13 1 16 13 14 ar 17 13 18 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF02187_H_3 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3106 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0785 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0943 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2313 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1210 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0027 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0027 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK 0.0013 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0187 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0327 11 C8 1.4840 4.4800 -0.3880 C.3 1 UNK 0.0719 12 C9 0.6370 2.0340 -1.9230 C.3 1 UNK 0.1339 13 C10 1.7060 1.0430 -1.5470 C.ar 1 UNK 0.0004 14 C11 1.3860 -0.3050 -1.4500 C.ar 1 UNK -0.0030 15 C12 2.3760 -1.2220 -1.1010 C.ar 1 UNK -0.0086 16 C13 3.6770 -0.7840 -0.8520 C.ar 1 UNK -0.0451 17 C14 3.9870 0.5720 -0.9510 C.ar 1 UNK -0.0086 18 C15 2.9970 1.4900 -1.3010 C.ar 1 UNK -0.0030 19 H 4.4580 -1.5080 -0.5760 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 11 1 10 6 7 ar 11 6 10 1 12 7 8 ar 13 8 9 ar 14 12 13 1 15 13 14 ar 16 13 18 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar @MOLECULE FDBF02188_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3129 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0777 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0943 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2313 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1203 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0033 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0110 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK -0.0438 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0104 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0326 11 C8 1.4840 4.4800 -0.3880 C.3 1 UNK 0.0639 12 C9 0.6370 2.0340 -1.9230 C.3 1 UNK 0.1316 13 C10 1.1770 5.9900 -0.3400 C.3 1 UNK 0.0079 14 C11 0.0940 6.3950 -1.3270 C.3 1 UNK 0.0005 15 H -3.6750 -0.2340 0.1330 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 11 1 10 6 7 ar 11 6 10 1 12 7 8 ar 13 8 9 ar 14 8 15 1 15 11 13 1 16 13 14 1 @MOLECULE FDBF02188_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3192 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0780 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0943 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2313 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1200 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0027 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0027 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK 0.0013 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0187 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0327 11 C8 1.4840 4.4800 -0.3880 C.3 1 UNK 0.0639 12 C9 0.6370 2.0340 -1.9230 C.3 1 UNK 0.0816 13 C10 1.1770 5.9900 -0.3400 C.3 1 UNK 0.0079 14 C11 0.0940 6.3950 -1.3270 C.3 1 UNK 0.0005 15 H 1.4180 1.3100 -1.6480 H 1 UNK 0.0571 @BOND 1 1 12 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 11 1 10 6 7 ar 11 6 10 1 12 7 8 ar 13 8 9 ar 14 11 13 1 15 12 15 1 16 13 14 1 @MOLECULE FDBF02189_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.3349 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0753 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0946 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2244 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1750 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0027 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0027 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK 0.0013 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0185 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0327 11 H 0.4750 2.1560 -1.6440 H 1 UNK 0.1675 @BOND 1 1 11 1 2 1 2 ar 3 1 5 ar 4 2 9 ar 5 2 3 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 6 10 1 11 7 8 ar 12 8 9 ar @MOLECULE FDBF02189_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.2333 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0996 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0959 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2336 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1174 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0027 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0027 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK 0.0013 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0206 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0327 11 H 1.1850 4.2680 -0.2970 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 5 ar 3 2 9 ar 4 2 3 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 5 11 1 9 6 7 ar 10 6 10 1 11 7 8 ar 12 8 9 ar @MOLECULE FDBF02189_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0420 2.5460 -0.7550 N.ar 1 UNK -0.2225 2 C -1.1610 2.0080 -0.1730 C.ar 1 UNK 0.0998 3 C1 -1.4270 2.8470 0.9060 C.ar 1 UNK 0.0967 4 N1 -0.5010 3.8620 0.9770 N.ar 1 UNK -0.2228 5 C2 0.3130 3.6510 -0.0330 C.ar 1 UNK 0.1989 6 C3 -2.5320 2.5720 1.7300 C.ar 1 UNK -0.0033 7 C4 -3.3270 1.4580 1.4330 C.ar 1 UNK -0.0110 8 C5 -3.0340 0.6350 0.3440 C.ar 1 UNK -0.0438 9 C6 -1.9390 0.8930 -0.4870 C.ar 1 UNK 0.0123 10 C7 -2.8860 3.4230 2.9060 C.3 1 UNK 0.0326 11 H -3.6750 -0.2340 0.1330 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 5 ar 3 2 9 ar 4 2 3 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 6 7 ar 9 6 10 1 10 7 8 ar 11 8 9 ar 12 8 11 1 @MOLECULE FDBF02192_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9500 -3.0160 0.1570 O.2 1 UNK -0.2655 2 C 1.8310 -1.7940 0.0980 C.ar 1 UNK 0.2762 3 N 0.6100 -1.1220 0.1010 N.ar 1 UNK -0.2191 4 N1 0.4940 0.2370 0.0350 N.ar 1 UNK -0.1754 5 C1 1.5590 0.9710 -0.0350 C.ar 1 UNK 0.0566 6 C2 2.9240 0.4190 -0.0470 C.ar 1 UNK 0.0160 7 C3 3.0470 -0.9640 0.0190 C.ar 1 UNK 0.0585 8 C4 4.3140 -1.5580 0.0120 C.ar 1 UNK 0.0048 9 C5 5.4540 -0.7580 -0.0620 C.ar 1 UNK 0.0002 10 C6 5.3300 0.6280 -0.1280 C.ar 1 UNK 0.0000 11 C7 4.0670 1.2210 -0.1210 C.ar 1 UNK 0.0011 12 N2 -3.2130 -3.2800 -0.3400 N.3 1 UNK -0.2714 13 C8 -2.4980 -2.6260 -1.4410 C.3 1 UNK 0.0741 14 C9 -1.4810 -1.5400 -1.0740 C.3 1 UNK 0.0418 15 C10 -0.6490 -1.8350 0.1770 C.3 1 UNK 0.1098 16 C11 -1.3810 -1.4130 1.4550 C.3 1 UNK 0.0259 17 C12 -2.6180 -2.2360 1.8050 C.3 1 UNK 0.0193 18 C13 -3.6730 -2.3640 0.7040 C.3 1 UNK 0.0722 19 C14 -4.3170 -4.0820 -0.8710 C.3 1 UNK 0.0896 20 H 1.4200 2.0610 -0.0860 H 1 UNK 0.0854 @BOND 1 1 2 2 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 15 1 6 4 5 ar 7 5 20 1 8 5 6 ar 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 1 16 12 19 1 17 12 18 1 18 13 14 1 19 14 15 1 20 15 16 1 21 16 17 1 22 17 18 1 @MOLECULE FDBF02193_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9500 -3.0160 0.1570 O.2 1 UNK -0.2658 2 C 1.8310 -1.7940 0.0980 C.ar 1 UNK 0.2731 3 N 0.6100 -1.1220 0.1010 N.ar 1 UNK -0.2424 4 N1 0.4940 0.2370 0.0350 N.ar 1 UNK -0.1746 5 C1 1.5590 0.9710 -0.0350 C.ar 1 UNK 0.0789 6 C2 2.9240 0.4190 -0.0470 C.ar 1 UNK 0.0199 7 C3 3.0470 -0.9640 0.0190 C.ar 1 UNK 0.0585 8 C4 4.3140 -1.5580 0.0120 C.ar 1 UNK 0.0048 9 C5 5.4540 -0.7580 -0.0620 C.ar 1 UNK 0.0002 10 C6 5.3300 0.6280 -0.1280 C.ar 1 UNK 0.0000 11 C7 4.0670 1.2210 -0.1210 C.ar 1 UNK 0.0014 12 C8 1.3680 2.4680 -0.1050 C.3 1 UNK 0.0539 13 H -0.3460 -1.6630 0.1590 H 1 UNK 0.1921 @BOND 1 1 2 2 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 13 1 6 4 5 ar 7 5 12 1 8 5 6 ar 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar @MOLECULE FDBF02194_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9500 -3.0160 0.1570 O.2 1 UNK -0.2655 2 C 1.8310 -1.7940 0.0980 C.ar 1 UNK 0.2762 3 N 0.6100 -1.1220 0.1010 N.ar 1 UNK -0.2189 4 N1 0.4940 0.2370 0.0350 N.ar 1 UNK -0.1716 5 C1 1.5590 0.9710 -0.0350 C.ar 1 UNK 0.0745 6 C2 2.9240 0.4190 -0.0470 C.ar 1 UNK 0.0195 7 C3 3.0470 -0.9640 0.0190 C.ar 1 UNK 0.0587 8 C4 4.3140 -1.5580 0.0120 C.ar 1 UNK 0.0048 9 C5 5.4540 -0.7580 -0.0620 C.ar 1 UNK 0.0002 10 C6 5.3300 0.6280 -0.1280 C.ar 1 UNK 0.0000 11 C7 4.0670 1.2210 -0.1210 C.ar 1 UNK 0.0014 12 N2 -3.2130 -3.2800 -0.3400 N.3 1 UNK -0.2714 13 C8 -2.4980 -2.6260 -1.4410 C.3 1 UNK 0.0741 14 C9 -1.4810 -1.5400 -1.0740 C.3 1 UNK 0.0418 15 C10 -0.6490 -1.8350 0.1770 C.3 1 UNK 0.1098 16 C11 -1.3810 -1.4130 1.4550 C.3 1 UNK 0.0259 17 C12 -2.6180 -2.2360 1.8050 C.3 1 UNK 0.0193 18 C13 -3.6730 -2.3640 0.7040 C.3 1 UNK 0.0722 19 C14 -4.3170 -4.0820 -0.8710 C.3 1 UNK 0.0896 20 C15 1.3680 2.4680 -0.1050 C.3 1 UNK 0.0215 21 H 0.2980 2.7210 -0.0870 H 1 UNK 0.0378 @BOND 1 1 2 2 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 15 1 6 4 5 ar 7 5 20 1 8 5 6 ar 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 1 16 12 19 1 17 12 18 1 18 13 14 1 19 14 15 1 20 15 16 1 21 16 17 1 22 17 18 1 23 20 21 1 @MOLECULE FDBF02195_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9500 -3.0160 0.1570 O.2 1 UNK -0.2658 2 C 1.8310 -1.7940 0.0980 C.ar 1 UNK 0.2731 3 N 0.6100 -1.1220 0.1010 N.ar 1 UNK -0.2421 4 N1 0.4940 0.2370 0.0350 N.ar 1 UNK -0.1687 5 C1 1.5590 0.9710 -0.0350 C.ar 1 UNK 0.1201 6 C2 2.9240 0.4190 -0.0470 C.ar 1 UNK 0.0255 7 C3 3.0470 -0.9640 0.0190 C.ar 1 UNK 0.0589 8 C4 4.3140 -1.5580 0.0120 C.ar 1 UNK 0.0048 9 C5 5.4540 -0.7580 -0.0620 C.ar 1 UNK 0.0002 10 C6 5.3300 0.6280 -0.1280 C.ar 1 UNK 0.0001 11 C7 4.0670 1.2210 -0.1210 C.ar 1 UNK 0.0018 12 H -0.3460 -1.6630 0.1590 H 1 UNK 0.1921 @BOND 1 1 2 2 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02197_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2748 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2266 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2587 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1030 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0752 6 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2042 7 C3 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1402 8 C4 -5.5380 -2.1590 0.2460 C.ar 1 UNK 0.0309 9 C5 -4.3080 -1.9900 -0.3910 C.ar 1 UNK 0.0172 10 C6 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0539 11 C7 -3.8100 -0.1300 1.0670 C.ar 1 UNK 0.0172 12 C8 -5.0400 -0.2980 1.7040 C.ar 1 UNK 0.0309 13 H 0.5130 -1.4910 -1.0740 H 1 UNK 0.0425 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 10 1 6 4 5 1 7 5 13 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02197_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2745 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2304 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2637 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0671 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.1014 6 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2042 7 C3 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1402 8 C4 -5.5380 -2.1590 0.2460 C.ar 1 UNK 0.0309 9 C5 -4.3080 -1.9900 -0.3910 C.ar 1 UNK 0.0172 10 C6 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0536 11 C7 -3.8100 -0.1300 1.0670 C.ar 1 UNK 0.0172 12 C8 -5.0400 -0.2980 1.7040 C.ar 1 UNK 0.0309 13 H -1.1110 1.0340 -0.2350 H 1 UNK 0.0534 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 10 1 6 4 5 1 7 4 13 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02198_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2751 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2237 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3038 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0984 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0960 6 C3 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0113 7 H -3.1840 -0.9400 -0.1140 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF02198_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2733 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2419 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2110 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0822 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0941 6 C3 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0111 7 H -1.1110 1.0340 -0.2350 H 1 UNK 0.0549 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 @MOLECULE FDBF02198_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2733 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2423 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2049 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1239 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0956 6 C3 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0154 7 H 1.7490 -1.2020 -0.7580 H 1 UNK 0.0318 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02199_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2750 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2247 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3016 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1031 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.1091 6 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.2866 7 C3 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1957 8 C4 -0.9290 3.6150 0.8750 C.ar 1 UNK 0.0418 9 C5 -0.8210 2.2240 0.8950 C.ar 1 UNK 0.0006 10 C6 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0038 11 C7 -1.5790 2.1330 -1.3970 C.ar 1 UNK 0.0006 12 C8 -1.6870 3.5240 -1.4170 C.ar 1 UNK 0.0418 13 H -3.1840 -0.9400 -0.1140 H 1 UNK 0.1497 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 13 1 6 4 5 1 7 4 10 1 8 6 7 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02199_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2736 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2392 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2027 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1221 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0804 6 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.2866 7 C3 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1957 8 C4 -0.9290 3.6150 0.8750 C.ar 1 UNK 0.0418 9 C5 -0.8210 2.2240 0.8950 C.ar 1 UNK 0.0007 10 C6 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0022 11 C7 -1.5790 2.1330 -1.3970 C.ar 1 UNK 0.0007 12 C8 -1.6870 3.5240 -1.4170 C.ar 1 UNK 0.0418 13 H 0.5130 -1.4910 -1.0740 H 1 UNK 0.0429 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 4 5 1 6 4 10 1 7 5 13 1 8 6 7 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02200_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.1200 0.8120 -2.3580 F 1 UNK -0.2044 2 C 0.0700 1.2990 -1.1100 C.ar 1 UNK 0.1404 3 C1 -0.0120 0.4350 -0.0180 C.ar 1 UNK 0.0314 4 C2 -0.0650 0.9510 1.2770 C.ar 1 UNK 0.0024 5 C3 -0.0350 2.3310 1.4800 C.ar 1 UNK 0.0295 6 C4 0.0470 3.1950 0.3870 C.ar 1 UNK 0.1424 7 F1 0.0740 4.5190 0.5820 F 1 UNK -0.2041 8 C5 0.1000 2.6790 -0.9080 C.ar 1 UNK 0.0590 9 O -0.0390 -1.7460 1.0350 O.3 1 UNK -0.2228 10 C6 -0.0450 -1.0410 -0.2310 C.3 1 UNK 0.1551 11 H 0.8690 -1.3680 -0.7490 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF02200_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8880 -2.6240 0.9140 O.3 1 UNK -0.2229 2 C 3.2760 -1.8880 -0.2470 C.3 1 UNK 0.1530 3 F 7.9960 0.9110 0.9710 F 1 UNK -0.2042 4 C1 6.8710 0.2440 0.6800 C.ar 1 UNK 0.1401 5 C2 6.6380 -0.1960 -0.6220 C.ar 1 UNK 0.0294 6 C3 5.4660 -0.8910 -0.9250 C.ar 1 UNK 0.0002 7 C4 4.5450 -1.1350 0.0800 C.ar 1 UNK 0.0039 8 C5 4.7620 -0.7050 1.3790 C.ar 1 UNK 0.0002 9 C6 5.9330 -0.0110 1.6810 C.ar 1 UNK 0.0294 10 H 2.4410 -1.2410 -0.5550 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 10 1 3 2 7 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02201_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2745 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2299 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2637 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0666 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0915 6 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2042 7 C3 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1402 8 C4 -5.5380 -2.1590 0.2460 C.ar 1 UNK 0.0309 9 C5 -4.3080 -1.9900 -0.3910 C.ar 1 UNK 0.0172 10 C6 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0536 11 C7 -3.8100 -0.1300 1.0670 C.ar 1 UNK 0.0172 12 C8 -5.0400 -0.2980 1.7040 C.ar 1 UNK 0.0309 13 C9 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0110 14 H -1.1110 1.0340 -0.2350 H 1 UNK 0.0534 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 10 1 6 4 5 1 7 4 14 1 8 5 13 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF02201_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2745 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2302 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2581 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1069 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0930 6 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2042 7 C3 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1402 8 C4 -5.5380 -2.1590 0.2460 C.ar 1 UNK 0.0309 9 C5 -4.3080 -1.9900 -0.3910 C.ar 1 UNK 0.0172 10 C6 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0540 11 C7 -3.8100 -0.1300 1.0670 C.ar 1 UNK 0.0172 12 C8 -5.0400 -0.2980 1.7040 C.ar 1 UNK 0.0309 13 C9 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0155 14 H 1.7490 -1.2020 -0.7580 H 1 UNK 0.0318 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 10 1 6 4 5 1 7 5 13 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF02202_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8880 -2.6240 0.9140 O.3 1 UNK -0.2186 2 C 3.2760 -1.8880 -0.2470 C.3 1 UNK 0.1700 3 F 7.9960 0.9110 0.9710 F 1 UNK -0.2042 4 C1 6.8710 0.2440 0.6800 C.ar 1 UNK 0.1401 5 C2 6.6380 -0.1960 -0.6220 C.ar 1 UNK 0.0294 6 C3 5.4660 -0.8910 -0.9250 C.ar 1 UNK 0.0005 7 C4 4.5450 -1.1350 0.0800 C.ar 1 UNK 0.0075 8 C5 4.7620 -0.7050 1.3790 C.ar 1 UNK 0.0005 9 C6 5.9330 -0.0110 1.6810 C.ar 1 UNK 0.0294 10 C7 2.1100 -0.9850 -0.6760 C.3 1 UNK 0.0113 11 H 1.1850 -1.5420 -0.8850 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 10 1 3 2 7 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF02203_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2748 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2270 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2564 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1067 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0778 6 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2042 7 C3 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1402 8 C4 -5.5380 -2.1590 0.2460 C.ar 1 UNK 0.0309 9 C5 -4.3080 -1.9900 -0.3910 C.ar 1 UNK 0.0172 10 C6 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0542 11 C7 -3.8100 -0.1300 1.0670 C.ar 1 UNK 0.0172 12 C8 -5.0400 -0.2980 1.7040 C.ar 1 UNK 0.0309 13 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.2866 14 C9 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1957 15 C10 -0.9290 3.6150 0.8750 C.ar 1 UNK 0.0418 16 C11 -0.8210 2.2240 0.8950 C.ar 1 UNK 0.0006 17 C12 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0036 18 C13 -1.5790 2.1330 -1.3970 C.ar 1 UNK 0.0006 19 C14 -1.6870 3.5240 -1.4170 C.ar 1 UNK 0.0418 20 H 0.5130 -1.4910 -1.0740 H 1 UNK 0.0428 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 10 1 6 4 5 1 7 4 17 1 8 5 20 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 17 14 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar @MOLECULE FDBF02204_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2750 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2241 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3017 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1026 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0986 6 C3 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0116 7 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.2866 8 C4 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1957 9 C5 -0.9290 3.6150 0.8750 C.ar 1 UNK 0.0418 10 C6 -0.8210 2.2240 0.8950 C.ar 1 UNK 0.0006 11 C7 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0038 12 C8 -1.5790 2.1330 -1.3970 C.ar 1 UNK 0.0006 13 C9 -1.6870 3.5240 -1.4170 C.ar 1 UNK 0.0418 14 H -3.1840 -0.9400 -0.1140 H 1 UNK 0.1497 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 14 1 6 4 5 1 7 4 11 1 8 5 6 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02204_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2733 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2429 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2022 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1257 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0981 6 C3 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0151 7 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.2866 8 C4 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1957 9 C5 -0.9290 3.6150 0.8750 C.ar 1 UNK 0.0418 10 C6 -0.8210 2.2240 0.8950 C.ar 1 UNK 0.0007 11 C7 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0019 12 C8 -1.5790 2.1330 -1.3970 C.ar 1 UNK 0.0007 13 C9 -1.6870 3.5240 -1.4170 C.ar 1 UNK 0.0418 14 H 1.7490 -1.2020 -0.7580 H 1 UNK 0.0318 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 4 5 1 6 4 11 1 7 5 6 1 8 6 14 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02205_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2751 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2237 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3038 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0984 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0960 6 C3 2.1100 -0.9850 -0.6760 C.3 1 UNK 0.0006 7 C4 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0108 8 H -3.1840 -0.9400 -0.1140 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 7 1 8 6 7 1 @MOLECULE FDBF02205_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2733 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2419 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2110 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0822 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0941 6 C3 2.1100 -0.9850 -0.6760 C.3 1 UNK 0.0006 7 C4 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0105 8 H -1.1110 1.0340 -0.2350 H 1 UNK 0.0549 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 4 5 1 6 4 8 1 7 5 7 1 8 6 7 1 @MOLECULE FDBF02205_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2733 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2426 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2049 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1242 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0995 6 C3 2.1100 -0.9850 -0.6760 C.3 1 UNK -0.0258 7 C4 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0064 8 H 2.9450 -1.6310 -0.3690 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 7 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF02206_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2745 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2307 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2558 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1103 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0955 6 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2042 7 C3 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1402 8 C4 -5.5380 -2.1590 0.2460 C.ar 1 UNK 0.0309 9 C5 -4.3080 -1.9900 -0.3910 C.ar 1 UNK 0.0172 10 C6 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0542 11 C7 -3.8100 -0.1300 1.0670 C.ar 1 UNK 0.0172 12 C8 -5.0400 -0.2980 1.7040 C.ar 1 UNK 0.0309 13 C9 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0152 14 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.2866 15 C10 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1957 16 C11 -0.9290 3.6150 0.8750 C.ar 1 UNK 0.0418 17 C12 -0.8210 2.2240 0.8950 C.ar 1 UNK 0.0006 18 C13 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0033 19 C14 -1.5790 2.1330 -1.3970 C.ar 1 UNK 0.0006 20 C15 -1.6870 3.5240 -1.4170 C.ar 1 UNK 0.0418 21 H 1.7490 -1.2020 -0.7580 H 1 UNK 0.0318 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 10 1 6 4 5 1 7 4 18 1 8 5 13 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 21 1 17 14 15 1 18 15 20 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar @MOLECULE FDBF02207_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2750 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2241 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3017 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1026 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0986 6 C3 2.1100 -0.9850 -0.6760 C.3 1 UNK 0.0006 7 C4 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0111 8 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.2866 9 C5 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1957 10 C6 -0.9290 3.6150 0.8750 C.ar 1 UNK 0.0418 11 C7 -0.8210 2.2240 0.8950 C.ar 1 UNK 0.0006 12 C8 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0038 13 C9 -1.5790 2.1330 -1.3970 C.ar 1 UNK 0.0006 14 C10 -1.6870 3.5240 -1.4170 C.ar 1 UNK 0.0418 15 H -3.1840 -0.9400 -0.1140 H 1 UNK 0.1497 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 15 1 6 4 5 1 7 4 12 1 8 5 7 1 9 6 7 1 10 8 9 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF02207_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2733 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2432 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2021 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1260 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.1020 6 C3 2.1100 -0.9850 -0.6760 C.3 1 UNK -0.0258 7 C4 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0067 8 O1 -1.4680 5.6220 -0.2990 O.3 1 UNK -0.2866 9 C5 -1.3620 4.2650 -0.2800 C.ar 1 UNK 0.1957 10 C6 -0.9290 3.6150 0.8750 C.ar 1 UNK 0.0418 11 C7 -0.8210 2.2240 0.8950 C.ar 1 UNK 0.0007 12 C8 -1.1450 1.4690 -0.2410 C.ar 1 UNK -0.0019 13 C9 -1.5790 2.1330 -1.3970 C.ar 1 UNK 0.0007 14 C10 -1.6870 3.5240 -1.4170 C.ar 1 UNK 0.0418 15 H 2.9450 -1.6310 -0.3690 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 4 5 1 6 4 12 1 7 5 7 1 8 6 7 1 9 6 15 1 10 8 9 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF02208_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8880 -2.6240 0.9140 O.3 1 UNK -0.2277 2 C 3.2760 -1.8880 -0.2470 C.3 1 UNK 0.1307 3 O1 -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2733 4 C1 -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2427 5 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2049 6 C2 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1242 7 C3 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0999 8 C4 2.1100 -0.9850 -0.6760 C.3 1 UNK 0.0291 9 C5 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0132 10 H 4.2000 -1.3400 -0.0090 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 8 1 3 2 10 1 4 3 4 2 5 4 7 1 6 4 5 am 7 5 6 1 8 6 7 1 9 7 9 1 10 8 9 1 @MOLECULE FDBF02208_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8880 -2.6240 0.9140 O.3 1 UNK -0.2204 2 C 3.2760 -1.8880 -0.2470 C.3 1 UNK 0.1821 3 O1 -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2751 4 C1 -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2237 5 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3038 6 C2 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0984 7 C3 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0961 8 C4 2.1100 -0.9850 -0.6760 C.3 1 UNK 0.0361 9 C5 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0135 10 H -3.1840 -0.9400 -0.1140 H 1 UNK 0.1494 @BOND 1 1 2 1 2 2 8 1 3 3 4 2 4 4 7 1 5 4 5 am 6 5 6 1 7 5 10 1 8 6 7 1 9 7 9 1 10 8 9 1 @MOLECULE FDBF02208_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8880 -2.6240 0.9140 O.3 1 UNK -0.2204 2 C 3.2760 -1.8880 -0.2470 C.3 1 UNK 0.1821 3 O1 -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2733 4 C1 -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2419 5 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2110 6 C2 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0822 7 C3 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0942 8 C4 2.1100 -0.9850 -0.6760 C.3 1 UNK 0.0361 9 C5 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0132 10 H -1.1110 1.0340 -0.2350 H 1 UNK 0.0549 @BOND 1 1 2 1 2 2 8 1 3 3 4 2 4 4 7 1 5 4 5 am 6 5 6 1 7 6 7 1 8 6 10 1 9 7 9 1 10 8 9 1 @MOLECULE FDBF02209_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8880 -2.6240 0.9140 O.3 1 UNK -0.2183 2 C 3.2760 -1.8880 -0.2470 C.3 1 UNK 0.1739 3 F 7.9960 0.9110 0.9710 F 1 UNK -0.2042 4 C1 6.8710 0.2440 0.6800 C.ar 1 UNK 0.1401 5 C2 6.6380 -0.1960 -0.6220 C.ar 1 UNK 0.0294 6 C3 5.4660 -0.8910 -0.9250 C.ar 1 UNK 0.0005 7 C4 4.5450 -1.1350 0.0800 C.ar 1 UNK 0.0078 8 C5 4.7620 -0.7050 1.3790 C.ar 1 UNK 0.0005 9 C6 5.9330 -0.0110 1.6810 C.ar 1 UNK 0.0294 10 C7 2.1100 -0.9850 -0.6760 C.3 1 UNK 0.0330 11 C8 0.8230 -1.7590 -0.9660 C.3 1 UNK -0.0234 12 H 0.0180 -1.0640 -1.2460 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 10 1 3 2 7 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 11 12 1 @MOLECULE FDBF02210_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2745 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2299 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2637 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0666 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0915 6 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2042 7 C3 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1402 8 C4 -5.5380 -2.1590 0.2460 C.ar 1 UNK 0.0309 9 C5 -4.3080 -1.9900 -0.3910 C.ar 1 UNK 0.0172 10 C6 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0536 11 C7 -3.8100 -0.1300 1.0670 C.ar 1 UNK 0.0172 12 C8 -5.0400 -0.2980 1.7040 C.ar 1 UNK 0.0309 13 C9 2.1100 -0.9850 -0.6760 C.3 1 UNK 0.0005 14 C10 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0105 15 H -1.1110 1.0340 -0.2350 H 1 UNK 0.0534 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 10 1 6 4 5 1 7 4 15 1 8 5 14 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 @MOLECULE FDBF02210_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2745 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2305 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2581 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1072 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0968 6 F -7.0850 -1.4760 1.9030 F 1 UNK -0.2042 7 C3 -5.9040 -1.3130 1.2930 C.ar 1 UNK 0.1402 8 C4 -5.5380 -2.1590 0.2460 C.ar 1 UNK 0.0309 9 C5 -4.3080 -1.9900 -0.3910 C.ar 1 UNK 0.0172 10 C6 -3.4290 -0.9730 0.0120 C.ar 1 UNK 0.0540 11 C7 -3.8100 -0.1300 1.0670 C.ar 1 UNK 0.0172 12 C8 -5.0400 -0.2980 1.7040 C.ar 1 UNK 0.0309 13 C9 2.1100 -0.9850 -0.6760 C.3 1 UNK -0.0258 14 C10 0.8230 -1.7590 -0.9660 C.3 1 UNK 0.0063 15 H 2.9450 -1.6310 -0.3690 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 10 1 6 4 5 1 7 5 14 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 16 13 15 1 @MOLECULE FDBF02211_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2750 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2242 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.3038 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0990 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.1062 6 H -3.1840 -0.9400 -0.1140 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 5 1 @MOLECULE FDBF02211_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2736 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2387 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2055 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.1199 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.0779 6 H 0.5130 -1.4910 -1.0740 H 1 UNK 0.0426 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF02211_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0410 -2.3230 -2.4110 O.2 1 UNK -0.2733 2 C -1.6340 -1.4850 -1.6380 C.2 1 UNK 0.2425 3 N -2.2130 -0.8070 -0.6150 N.am 1 UNK -0.2109 4 C1 -1.0250 -0.0620 -0.2200 C.3 1 UNK 0.0828 5 C2 -0.2920 -0.7950 -1.3530 C.3 1 UNK 0.1041 6 H -1.1110 1.0340 -0.2350 H 1 UNK 0.0549 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02212_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6610 1.0780 0.0180 C.ar 1 UNK 0.0185 2 C1 2.3650 0.6610 -1.1150 C.ar 1 UNK 0.0012 3 C2 3.7600 0.6320 -1.1030 C.ar 1 UNK -0.0042 4 C3 4.4550 1.0200 0.0420 C.ar 1 UNK -0.0218 5 C4 3.7560 1.4370 1.1750 C.ar 1 UNK -0.0042 6 C5 2.3620 1.4660 1.1630 C.ar 1 UNK 0.0012 7 C6 5.9460 0.9890 0.0550 C.3 1 UNK 0.0310 8 N -1.8660 0.5310 0.2030 N.ar 1 UNK -0.2965 9 C7 -0.5870 0.0650 0.3720 C.ar 1 UNK 0.0378 10 C8 0.2310 1.1080 0.0050 C.ar 1 UNK 0.0910 11 N1 -0.5000 2.2010 -0.3850 N.ar 1 UNK -0.2271 12 C9 -1.7600 1.8390 -0.2600 C.ar 1 UNK 0.1472 13 C10 -2.9770 2.5360 -0.5100 C.ar 1 UNK 0.0371 14 C11 -4.1560 1.9210 -0.2960 C.ar 1 UNK 0.0003 15 C12 -4.2300 0.5440 0.1910 C.ar 1 UNK -0.0042 16 C13 -3.0790 -0.1130 0.4270 C.ar 1 UNK 0.0765 17 C14 -5.5860 -0.0510 0.3980 C.3 1 UNK 0.0326 18 H -0.3550 -0.9490 0.7310 H 1 UNK 0.0835 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 8 12 ar 10 8 9 ar 11 8 16 ar 12 9 10 ar 13 9 18 1 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 17 1 20 15 16 ar @MOLECULE FDBF02212_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6610 1.0780 0.0180 C.ar 1 UNK 0.0188 2 C1 2.3650 0.6610 -1.1150 C.ar 1 UNK 0.0012 3 C2 3.7600 0.6320 -1.1030 C.ar 1 UNK -0.0042 4 C3 4.4550 1.0200 0.0420 C.ar 1 UNK -0.0218 5 C4 3.7560 1.4370 1.1750 C.ar 1 UNK -0.0042 6 C5 2.3620 1.4660 1.1630 C.ar 1 UNK 0.0012 7 C6 5.9460 0.9890 0.0550 C.3 1 UNK 0.0310 8 C7 -0.2760 -1.2960 0.8550 C.3 1 UNK 0.0196 9 N -1.8660 0.5310 0.2030 N.ar 1 UNK -0.2932 10 C8 -0.5870 0.0650 0.3720 C.ar 1 UNK 0.0561 11 C9 0.2310 1.1080 0.0050 C.ar 1 UNK 0.0945 12 N1 -0.5000 2.2010 -0.3850 N.ar 1 UNK -0.2268 13 C10 -1.7600 1.8390 -0.2600 C.ar 1 UNK 0.1475 14 C11 -2.9770 2.5360 -0.5100 C.ar 1 UNK 0.0371 15 C12 -4.1560 1.9210 -0.2960 C.ar 1 UNK 0.0003 16 C13 -4.2300 0.5440 0.1910 C.ar 1 UNK -0.0042 17 C14 -3.0790 -0.1130 0.4270 C.ar 1 UNK 0.0768 18 C15 -5.5860 -0.0510 0.3980 C.3 1 UNK 0.0326 19 H -0.1860 -2.0190 0.0300 H 1 UNK 0.0377 @BOND 1 1 2 ar 2 1 11 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 8 19 1 10 8 10 1 11 9 13 ar 12 9 10 ar 13 9 17 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 18 1 21 16 17 ar @MOLECULE FDBF02212_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3338 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0930 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.1015 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2240 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.1750 6 N2 -4.1600 10.2170 -1.2380 N.ar 1 UNK -0.2423 7 C3 -3.0330 9.5470 -0.9180 C.ar 1 UNK 0.1004 8 C4 -3.1030 8.2930 -0.3050 C.ar 1 UNK 0.0383 9 C5 -4.3550 7.7410 -0.0250 C.ar 1 UNK 0.0047 10 C6 -5.5070 8.4530 -0.3650 C.ar 1 UNK 0.0207 11 C7 -5.3800 9.7020 -0.9770 C.ar 1 UNK 0.0989 12 H -0.0440 5.1650 1.1940 H 1 UNK 0.1675 @BOND 1 1 5 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02215_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3122 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0962 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.1017 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2238 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.1783 6 N2 -4.1600 10.2170 -1.2380 N.ar 1 UNK -0.2423 7 C3 -3.0330 9.5470 -0.9180 C.ar 1 UNK 0.1004 8 C4 -3.1030 8.2930 -0.3050 C.ar 1 UNK 0.0383 9 C5 -4.3550 7.7410 -0.0250 C.ar 1 UNK 0.0047 10 C6 -5.5070 8.4530 -0.3650 C.ar 1 UNK 0.0207 11 C7 -5.3800 9.7020 -0.9770 C.ar 1 UNK 0.0989 12 C8 0.0820 4.8930 1.3230 C.3 1 UNK 0.0821 13 H 0.1860 4.1290 0.5390 H 1 UNK 0.0571 @BOND 1 1 5 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF02216_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3082 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0965 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.1017 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2238 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.1785 6 N2 -4.1600 10.2170 -1.2380 N.ar 1 UNK -0.2423 7 C3 -3.0330 9.5470 -0.9180 C.ar 1 UNK 0.1004 8 C4 -3.1030 8.2930 -0.3050 C.ar 1 UNK 0.0383 9 C5 -4.3550 7.7410 -0.0250 C.ar 1 UNK 0.0047 10 C6 -5.5070 8.4530 -0.3650 C.ar 1 UNK 0.0207 11 C7 -5.3800 9.7020 -0.9770 C.ar 1 UNK 0.0989 12 C8 0.2280 3.8240 0.2250 C.3 1 UNK -0.0018 13 C9 0.0820 4.8930 1.3230 C.3 1 UNK 0.1031 14 H 0.5840 2.8860 0.6760 H 1 UNK 0.0332 @BOND 1 1 5 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 14 1 15 12 13 1 @MOLECULE FDBF02217_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4690 6.0830 0.7600 N.ar 1 UNK -0.3079 2 C -1.7910 6.3150 0.6600 C.ar 1 UNK 0.0965 3 C1 -1.8630 7.5640 0.0430 C.ar 1 UNK 0.1017 4 N1 -0.6090 7.9940 -0.1840 N.ar 1 UNK -0.2238 5 C2 0.2800 7.0830 0.2560 C.ar 1 UNK 0.1785 6 N2 -4.1600 10.2170 -1.2380 N.ar 1 UNK -0.2423 7 C3 -3.0330 9.5470 -0.9180 C.ar 1 UNK 0.1004 8 C4 -3.1030 8.2930 -0.3050 C.ar 1 UNK 0.0383 9 C5 -4.3550 7.7410 -0.0250 C.ar 1 UNK 0.0047 10 C6 -5.5070 8.4530 -0.3650 C.ar 1 UNK 0.0207 11 C7 -5.3800 9.7020 -0.9770 C.ar 1 UNK 0.0989 12 C8 0.7260 2.5110 0.8560 C.3 1 UNK -0.0244 13 C9 0.2280 3.8240 0.2250 C.3 1 UNK 0.0200 14 C10 0.0820 4.8930 1.3230 C.3 1 UNK 0.1073 15 H 0.8270 1.7450 0.0730 H 1 UNK 0.0313 @BOND 1 1 5 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 15 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF02221_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2920 -1.0490 1.3770 O.3 1 UNK -0.2260 2 C 1.8610 -1.2740 0.0350 C.3 1 UNK 0.1227 3 C1 3.0780 -1.2260 -0.8860 C.3 1 UNK 0.0301 4 C2 3.7580 -2.5800 -0.6830 C.3 1 UNK 0.0026 5 C3 2.6750 -3.5320 -0.1750 C.3 1 UNK 0.0026 6 C4 1.3840 -2.7160 -0.1190 C.3 1 UNK 0.0301 7 C5 0.8010 -0.2440 -0.3210 C.3 1 UNK 0.0042 8 H 1.1590 0.7890 -0.2060 H 1 UNK 0.0337 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF02222_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5570 -0.0960 -0.2810 O.3 1 UNK -0.4531 2 C -0.4820 -0.4790 0.4720 C.2 1 UNK 0.3192 3 O1 -0.5390 -0.9250 1.6110 O.2 1 UNK -0.2500 4 C1 -2.8360 -0.2430 0.3450 C.3 1 UNK 0.1836 5 O2 2.2920 -1.0490 1.3770 O.3 1 UNK -0.2251 6 C2 1.8610 -1.2740 0.0350 C.3 1 UNK 0.1372 7 C3 3.0780 -1.2260 -0.8860 C.3 1 UNK 0.0310 8 C4 3.7580 -2.5800 -0.6830 C.3 1 UNK 0.0026 9 C5 2.6750 -3.5320 -0.1750 C.3 1 UNK 0.0026 10 C6 1.3840 -2.7160 -0.1190 C.3 1 UNK 0.0310 11 C7 0.8010 -0.2440 -0.3210 C.3 1 UNK 0.1398 12 H -3.6140 0.0950 -0.3550 H 1 UNK 0.0812 @BOND 1 1 4 1 2 1 2 1 3 2 11 1 4 2 3 2 5 4 12 1 6 5 6 1 7 6 7 1 8 6 11 1 9 6 10 1 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF02222_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5570 -0.0960 -0.2810 O.3 1 UNK -0.4446 2 C -0.4820 -0.4790 0.4720 C.2 1 UNK 0.3150 3 O1 -0.5390 -0.9250 1.6110 O.2 1 UNK -0.2504 4 C1 -2.8360 -0.2430 0.3450 C.3 1 UNK 0.2556 5 O2 2.2920 -1.0490 1.3770 O.3 1 UNK -0.2254 6 C2 1.8610 -1.2740 0.0350 C.3 1 UNK 0.1329 7 C3 3.0780 -1.2260 -0.8860 C.3 1 UNK 0.0307 8 C4 3.7580 -2.5800 -0.6830 C.3 1 UNK 0.0026 9 C5 2.6750 -3.5320 -0.1750 C.3 1 UNK 0.0026 10 C6 1.3840 -2.7160 -0.1190 C.3 1 UNK 0.0307 11 C7 0.8010 -0.2440 -0.3210 C.3 1 UNK 0.1051 12 H 1.1590 0.7890 -0.2060 H 1 UNK 0.0453 @BOND 1 1 4 1 2 1 2 1 3 2 11 1 4 2 3 2 5 5 6 1 6 6 7 1 7 6 11 1 8 6 10 1 9 7 8 1 10 8 9 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF02223_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2920 -1.0490 1.3770 O.3 1 UNK -0.2299 2 C 1.8610 -1.2740 0.0350 C.3 1 UNK 0.1086 3 C1 3.0780 -1.2260 -0.8860 C.3 1 UNK 0.0264 4 C2 3.7580 -2.5800 -0.6830 C.3 1 UNK 0.0023 5 C3 2.6750 -3.5320 -0.1750 C.3 1 UNK 0.0023 6 C4 1.3840 -2.7160 -0.1190 C.3 1 UNK 0.0264 7 H 1.0940 -0.5290 -0.2230 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF02223_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7680 -0.1210 -0.4470 O.3 1 UNK -0.3845 2 C -5.4620 0.4870 0.6360 C.3 1 UNK 0.1105 3 C1 -6.3010 -0.5610 1.3500 C.3 1 UNK 0.0292 4 C2 -7.5470 -0.7150 0.4790 C.3 1 UNK 0.0026 5 C3 -7.6600 0.5740 -0.3370 C.3 1 UNK 0.0026 6 C4 -6.5050 1.4640 0.1150 C.3 1 UNK 0.0292 7 H -3.6720 -0.0260 -0.4560 H 1 UNK 0.2103 @BOND 1 1 7 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF02224_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2500 -0.7830 -1.0070 N.3 1 UNK -0.2567 2 C -2.8320 0.0560 0.1430 C.3 1 UNK 0.1380 3 N1 -2.2170 1.3840 -0.0240 N.pl3 1 UNK -0.2945 4 C1 -0.8470 1.2620 0.1220 C.ar 1 UNK 0.0448 5 C2 -0.4850 0.0030 0.6160 C.ar 1 UNK -0.0071 6 C3 -1.7220 -0.8240 0.8390 C.3 1 UNK 0.0524 7 C4 -1.7270 -2.1530 0.0770 C.3 1 UNK 0.0244 8 C5 -3.0880 -2.1750 -0.5930 C.3 1 UNK 0.0740 9 C6 -2.0020 -1.0150 2.3330 C.3 1 UNK 0.0075 10 C7 0.8390 -0.3390 0.8520 C.ar 1 UNK -0.0113 11 C8 1.8250 0.6090 0.5810 C.ar 1 UNK -0.0453 12 C9 1.4750 1.8730 0.0880 C.ar 1 UNK -0.0071 13 C10 0.1360 2.2050 -0.1410 C.ar 1 UNK 0.0136 14 C11 -2.8840 2.4930 -0.6560 C.3 1 UNK 0.1134 15 C12 -4.6060 -0.5010 -1.4550 C.3 1 UNK 0.0909 16 H 2.8820 0.3650 0.7580 H 1 UNK 0.0630 @BOND 1 1 15 1 2 1 8 1 3 1 2 1 4 2 3 1 5 2 6 1 6 3 14 1 7 3 4 1 8 4 13 ar 9 4 5 ar 10 5 6 1 11 5 10 ar 12 6 7 1 13 6 9 1 14 7 8 1 15 10 11 ar 16 11 12 ar 17 11 16 1 18 12 13 ar @MOLECULE FDBF02225_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2580 -2.8260 1.6870 O.3 1 UNK -0.2852 2 C -2.1670 -1.5220 1.3000 C.ar 1 UNK 0.2108 3 C1 -2.4700 -1.1400 -0.0070 C.ar 1 UNK 0.1120 4 C2 -2.3710 0.2000 -0.3820 C.ar 1 UNK 0.0115 5 C3 -1.9710 1.1370 0.5550 C.ar 1 UNK -0.0436 6 C4 -1.6670 0.7750 1.8560 C.ar 1 UNK -0.0050 7 C5 -1.7650 -0.5650 2.2310 C.ar 1 UNK 0.0428 8 O1 -3.2320 -0.8370 -2.9280 O.2 1 UNK -0.2629 9 C6 -3.2100 -1.8760 -2.2830 C.2 1 UNK 0.3247 10 N -2.8740 -2.0870 -0.9510 N.am 1 UNK -0.1683 11 H -1.8930 2.1930 0.2600 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF02226_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4460 1.1520 -0.1820 C.ar 1 UNK 0.0014 2 C1 1.6450 1.3600 1.1650 C.ar 1 UNK -0.0022 3 C2 1.9310 2.6510 1.6090 C.ar 1 UNK -0.0003 4 C3 2.0110 3.7010 0.6950 C.ar 1 UNK -0.0000 5 C4 1.8050 3.4610 -0.6640 C.ar 1 UNK -0.0003 6 C5 1.5190 2.1700 -1.1080 C.ar 1 UNK -0.0022 7 C6 1.7360 -1.3750 0.1700 C.3 1 UNK 0.0283 8 C7 1.4410 -2.7670 -0.3780 C.3 1 UNK 0.0025 9 C8 2.4770 -3.6600 0.2990 C.3 1 UNK 0.0001 10 C9 3.6440 -2.7460 0.6770 C.3 1 UNK 0.0001 11 C10 3.2610 -1.3510 0.1930 C.3 1 UNK 0.0025 12 O 1.7410 -0.3870 -1.9680 O.3 1 UNK -0.2254 13 C11 1.1330 -0.2610 -0.6680 C.3 1 UNK 0.1272 14 H 0.0510 -0.4140 -0.8010 H 1 UNK 0.0685 @BOND 1 1 6 ar 2 1 13 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 13 1 9 7 8 1 10 7 11 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 15 13 14 1 @MOLECULE FDBF02227_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2870 -0.0920 1.7650 O.3 1 UNK -0.2157 2 C 1.4400 -0.1220 0.6130 C.3 1 UNK 0.2289 3 O1 -0.7420 -0.8550 -0.0170 O.3 1 UNK -0.4530 4 C1 0.1590 -0.8530 1.0160 C.2 1 UNK 0.3434 5 O2 -0.0250 -1.3670 2.1130 O.2 1 UNK -0.2476 6 N -3.9540 -0.3790 -0.6060 N.4 1 UNK 0.3896 7 C2 -2.8920 -1.4180 -0.9790 C.3 1 UNK -0.0288 8 C3 -1.9770 -1.5110 0.2380 C.3 1 UNK 0.1469 9 C4 -2.6890 -0.8110 1.3890 C.3 1 UNK 0.0192 10 C5 -4.1030 -0.5550 0.9020 C.3 1 UNK -0.0694 11 C6 -3.4920 1.0310 -0.9570 C.3 1 UNK -0.0957 12 C7 -5.2660 -0.6550 -1.3170 C.3 1 UNK -0.0957 13 H 1.9600 -0.7210 -0.1490 H 1 UNK 0.0780 @BOND 1 1 2 1 2 2 13 1 3 2 4 1 4 3 8 1 5 3 4 1 6 4 5 2 7 6 12 1 8 6 7 1 9 6 11 1 10 6 10 1 11 7 8 1 12 8 9 1 13 9 10 1 @MOLECULE FDBF02227_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7420 -0.8550 -0.0170 O.3 1 UNK -0.4572 2 C 0.1590 -0.8530 1.0160 C.2 1 UNK 0.2949 3 O1 -0.0250 -1.3670 2.1130 O.2 1 UNK -0.2546 4 N -3.9540 -0.3790 -0.6060 N.4 1 UNK 0.3896 5 C1 -2.8920 -1.4180 -0.9790 C.3 1 UNK -0.0288 6 C2 -1.9770 -1.5110 0.2380 C.3 1 UNK 0.1465 7 C3 -2.6890 -0.8110 1.3890 C.3 1 UNK 0.0192 8 C4 -4.1030 -0.5550 0.9020 C.3 1 UNK -0.0694 9 C5 -3.4920 1.0310 -0.9570 C.3 1 UNK -0.0957 10 C6 -5.2660 -0.6550 -1.3170 C.3 1 UNK -0.0957 11 H 1.0810 -0.3270 0.7260 H 1 UNK 0.1512 @BOND 1 1 6 1 2 1 2 1 3 2 11 1 4 2 3 2 5 4 10 1 6 4 5 1 7 4 9 1 8 4 8 1 9 5 6 1 10 6 7 1 11 7 8 1 @MOLECULE FDBF02228_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2050 -0.0320 -0.5170 C.3 1 UNK 0.0002 2 C1 3.3780 -0.1930 -2.0380 C.3 1 UNK 0.0001 3 C2 1.9640 0.7100 -0.1520 C.ar 1 UNK -0.0234 4 C3 0.7160 0.2000 -0.5100 C.ar 1 UNK 0.0331 5 C4 -0.4110 0.9080 -0.1590 C.ar 1 UNK 0.1498 6 C5 -0.3570 2.0990 0.5310 C.ar 1 UNK 0.0376 7 C6 0.8910 2.6080 0.8880 C.ar 1 UNK 0.0028 8 C7 2.0520 1.9140 0.5470 C.ar 1 UNK -0.0044 9 O -1.6630 0.3980 -0.5170 O.3 1 UNK -0.4091 10 C8 -2.2320 -0.4480 0.4400 C.2 1 UNK 0.4257 11 O1 -1.6860 -0.7250 1.5070 O.2 1 UNK -0.2241 12 N -3.4810 -0.9370 0.0440 N.am 1 UNK -0.1665 13 C9 -4.2250 -1.8350 0.9160 C.3 1 UNK 0.1421 14 H 3.2470 -1.0320 -0.0600 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 3 1 3 1 14 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 12 10 12 am 13 10 11 2 14 12 13 1 @MOLECULE FDBF02228_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2050 -0.0320 -0.5170 C.3 1 UNK 0.0265 2 C1 3.3780 -0.1930 -2.0380 C.3 1 UNK 0.0050 3 C2 1.9640 0.7100 -0.1520 C.ar 1 UNK -0.0192 4 C3 0.7160 0.2000 -0.5100 C.ar 1 UNK 0.0334 5 C4 -0.4110 0.9080 -0.1590 C.ar 1 UNK 0.1497 6 C5 -0.3570 2.0990 0.5310 C.ar 1 UNK 0.0376 7 C6 0.8910 2.6080 0.8880 C.ar 1 UNK 0.0028 8 C7 2.0520 1.9140 0.5470 C.ar 1 UNK -0.0041 9 O -1.6630 0.3980 -0.5170 O.3 1 UNK -0.4103 10 C8 -2.2320 -0.4480 0.4400 C.2 1 UNK 0.4062 11 O1 -1.6860 -0.7250 1.5070 O.2 1 UNK -0.2260 12 N -3.4810 -0.9370 0.0440 N.am 1 UNK -0.2686 13 C9 -4.2250 -1.8350 0.9160 C.3 1 UNK 0.1140 14 H -3.9640 -0.6830 -0.9110 H 1 UNK 0.1528 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 11 10 12 am 12 10 11 2 13 12 14 1 14 12 13 1 @MOLECULE FDBF02229_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2050 -0.0320 -0.5170 C.3 1 UNK 0.0802 2 C1 3.3780 -0.1930 -2.0380 C.3 1 UNK 0.0222 3 C2 1.9640 0.7100 -0.1520 C.ar 1 UNK -0.0084 4 C3 0.7160 0.2000 -0.5100 C.ar 1 UNK -0.0113 5 C4 -0.4110 0.9080 -0.1590 C.ar 1 UNK -0.0453 6 C5 -0.3570 2.0990 0.5310 C.ar 1 UNK -0.0083 7 C6 0.8910 2.6080 0.8880 C.ar 1 UNK -0.0009 8 C7 2.0520 1.9140 0.5470 C.ar 1 UNK -0.0030 9 N 3.2620 -1.3730 0.0960 N.3 1 UNK -0.2679 10 C8 3.2250 -1.2590 1.5490 C.3 1 UNK 0.0899 11 C9 4.4640 -2.0710 -0.3430 C.3 1 UNK 0.0899 12 H -1.3950 0.5070 -0.4410 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 12 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 11 1 12 9 10 1 @MOLECULE FDBF02230_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1020 -1.6430 -0.0900 C.ar 1 UNK 0.0355 2 C1 -2.4410 -1.5250 -0.4770 C.ar 1 UNK 0.0031 3 C2 -3.3120 -2.6050 -0.3340 C.ar 1 UNK 0.0001 4 C3 -2.8500 -3.8090 0.1960 C.ar 1 UNK 0.0000 5 C4 -1.5160 -3.9340 0.5840 C.ar 1 UNK 0.0001 6 C5 -0.6440 -2.8540 0.4410 C.ar 1 UNK 0.0031 7 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4318 8 C6 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1569 9 C7 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.0745 10 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2128 11 C8 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.2845 12 H -1.2300 1.4060 -0.0560 H 1 UNK 0.0869 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar @MOLECULE FDBF02230_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1020 -1.6430 -0.0900 C.ar 1 UNK 0.0362 2 C1 -2.4410 -1.5250 -0.4770 C.ar 1 UNK 0.0031 3 C2 -3.3120 -2.6050 -0.3340 C.ar 1 UNK 0.0001 4 C3 -2.8500 -3.8090 0.1960 C.ar 1 UNK 0.0000 5 C4 -1.5160 -3.9340 0.5840 C.ar 1 UNK 0.0001 6 C5 -0.6440 -2.8540 0.4410 C.ar 1 UNK 0.0031 7 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4418 8 C6 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1655 9 C7 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.1388 10 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2138 11 C8 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.1832 12 H 2.7950 0.3450 -0.7390 H 1 UNK 0.1255 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 @MOLECULE FDBF02231_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5130 1.5810 -0.0080 C.ar 1 UNK 0.0201 2 C1 -1.8990 1.9400 1.2830 C.ar 1 UNK 0.0016 3 C2 -3.0730 2.6670 1.4830 C.ar 1 UNK 0.0000 4 C3 -3.8600 3.0350 0.3920 C.ar 1 UNK 0.0000 5 C4 -3.4730 2.6760 -0.8990 C.ar 1 UNK 0.0000 6 C5 -2.3000 1.9490 -1.0990 C.ar 1 UNK 0.0016 7 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4397 8 C6 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1205 9 C7 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.1109 10 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2049 11 C8 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.2845 12 H -0.8930 -1.3850 -0.1240 H 1 UNK 0.1052 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02231_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5130 1.5810 -0.0080 C.ar 1 UNK 0.0209 2 C1 -1.8990 1.9400 1.2830 C.ar 1 UNK 0.0016 3 C2 -3.0730 2.6670 1.4830 C.ar 1 UNK 0.0000 4 C3 -3.8600 3.0350 0.3920 C.ar 1 UNK 0.0000 5 C4 -3.4730 2.6760 -0.8990 C.ar 1 UNK 0.0000 6 C5 -2.3000 1.9490 -1.0990 C.ar 1 UNK 0.0016 7 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4387 8 C6 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1998 9 C7 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.1213 10 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2154 11 C8 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.1833 12 H 2.7950 0.3450 -0.7390 H 1 UNK 0.1255 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 @MOLECULE FDBF02232_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1600 0.3390 -0.8000 C.3 1 UNK 0.0594 2 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4355 3 C1 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.2017 4 C2 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.1423 5 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2106 6 C3 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.2016 7 H 3.7490 0.3280 0.1290 H 1 UNK 0.0411 @BOND 1 1 6 1 2 1 7 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF02232_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1600 0.3390 -0.8000 C.3 1 UNK 0.0950 2 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4465 3 C1 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1216 4 C2 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.1305 5 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2111 6 C3 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.2053 7 H -0.8930 -1.3850 -0.1240 H 1 UNK 0.1053 @BOND 1 1 6 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar @MOLECULE FDBF02232_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1600 0.3390 -0.8000 C.3 1 UNK 0.0950 2 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4359 3 C1 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1916 4 C2 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.0771 5 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2205 6 C3 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.2058 7 H -1.2300 1.4060 -0.0560 H 1 UNK 0.0869 @BOND 1 1 6 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar @MOLECULE FDBF02233_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1020 -1.6430 -0.0900 C.ar 1 UNK 0.0362 2 C1 -2.4410 -1.5250 -0.4770 C.ar 1 UNK 0.0031 3 C2 -3.3120 -2.6050 -0.3340 C.ar 1 UNK 0.0001 4 C3 -2.8500 -3.8090 0.1960 C.ar 1 UNK 0.0000 5 C4 -1.5160 -3.9340 0.5840 C.ar 1 UNK 0.0001 6 C5 -0.6440 -2.8540 0.4410 C.ar 1 UNK 0.0031 7 C6 3.1600 0.3390 -0.8000 C.3 1 UNK 0.0594 8 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4387 9 C7 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1658 10 C8 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.1391 11 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2107 12 C9 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.2014 13 H 3.7490 0.3280 0.1290 H 1 UNK 0.0411 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 7 13 1 10 8 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02233_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1020 -1.6430 -0.0900 C.ar 1 UNK 0.0355 2 C1 -2.4410 -1.5250 -0.4770 C.ar 1 UNK 0.0031 3 C2 -3.3120 -2.6050 -0.3340 C.ar 1 UNK 0.0001 4 C3 -2.8500 -3.8090 0.1960 C.ar 1 UNK 0.0000 5 C4 -1.5160 -3.9340 0.5840 C.ar 1 UNK 0.0001 6 C5 -0.6440 -2.8540 0.4410 C.ar 1 UNK 0.0031 7 C6 3.1600 0.3390 -0.8000 C.3 1 UNK 0.0950 8 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4391 9 C7 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1564 10 C8 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.0740 11 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2206 12 C9 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.2056 13 H -1.2300 1.4060 -0.0560 H 1 UNK 0.0868 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 8 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 13 1 14 11 12 ar @MOLECULE FDBF02234_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5130 1.5810 -0.0080 C.ar 1 UNK 0.0209 2 C1 -1.8990 1.9400 1.2830 C.ar 1 UNK 0.0016 3 C2 -3.0730 2.6670 1.4830 C.ar 1 UNK 0.0000 4 C3 -3.8600 3.0350 0.3920 C.ar 1 UNK 0.0000 5 C4 -3.4730 2.6760 -0.8990 C.ar 1 UNK 0.0000 6 C5 -2.3000 1.9490 -1.0990 C.ar 1 UNK 0.0016 7 C6 3.1600 0.3390 -0.8000 C.3 1 UNK 0.0594 8 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4356 9 C7 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.2001 10 C8 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.1216 11 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2122 12 C9 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.2015 13 H 3.7490 0.3280 0.1290 H 1 UNK 0.0411 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 7 13 1 10 8 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02234_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5130 1.5810 -0.0080 C.ar 1 UNK 0.0201 2 C1 -1.8990 1.9400 1.2830 C.ar 1 UNK 0.0016 3 C2 -3.0730 2.6670 1.4830 C.ar 1 UNK 0.0000 4 C3 -3.8600 3.0350 0.3920 C.ar 1 UNK 0.0000 5 C4 -3.4730 2.6760 -0.8990 C.ar 1 UNK 0.0000 6 C5 -2.3000 1.9490 -1.0990 C.ar 1 UNK 0.0016 7 C6 3.1600 0.3390 -0.8000 C.3 1 UNK 0.0950 8 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4466 9 C7 -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1200 10 C8 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.1104 11 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2128 12 C9 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.2053 13 H -0.8930 -1.3850 -0.1240 H 1 UNK 0.1052 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 8 12 ar 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02235_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4396 2 C -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1221 3 C1 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.1310 4 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2033 5 C2 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.2845 6 H -0.8930 -1.3850 -0.1240 H 1 UNK 0.1053 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF02235_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4286 2 C -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.1922 3 C1 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.0776 4 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2126 5 C2 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.2846 6 H -1.2300 1.4060 -0.0560 H 1 UNK 0.0870 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 6 1 6 4 5 ar @MOLECULE FDBF02235_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1010 -0.8500 -0.4580 O.2 1 UNK -0.4386 2 C -0.2050 -0.5330 -0.2370 C.ar 1 UNK 0.2014 3 C1 -0.3050 0.8320 -0.2140 C.ar 1 UNK 0.1421 4 N 0.9200 1.4040 -0.4190 N.ar 1 UNK -0.2137 5 C2 1.7100 0.3630 -0.5560 C.ar 1 UNK 0.1833 6 H 2.7950 0.3450 -0.7390 H 1 UNK 0.1255 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 @MOLECULE FDBF02236_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5470 -0.5210 0.0220 C.3 1 UNK 0.0616 2 C1 0.6130 0.4710 0.0240 C.3 1 UNK -0.0186 3 O -2.0480 1.3700 0.0050 O.2 1 UNK -0.2945 4 C2 -1.9170 0.1470 0.0020 C.2 1 UNK 0.1695 5 N -4.3370 -0.0400 -0.0170 N.3 1 UNK -0.1230 6 C3 -3.0990 -0.8050 -0.0120 C.3 1 UNK 0.1733 7 H 1.5950 -0.0230 0.0080 H 1 UNK 0.0317 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 3 4 2 5 4 6 1 6 5 6 1 @MOLECULE FDBF02237_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4400 -1.8920 -1.2400 O.2 1 UNK -0.1246 2 N -3.0630 -1.2410 -0.3550 N.pl3 1 UNK 0.0767 3 O1 -4.0960 -1.7220 0.1910 O.2 1 UNK -0.1246 4 N1 -1.5340 1.9030 0.2760 N.ar 1 UNK -0.3123 5 C -1.5470 0.7430 -0.3990 C.ar 1 UNK 0.0566 6 C1 -2.6030 0.0280 0.0260 C.ar 1 UNK 0.2333 7 N2 -3.2830 0.7330 0.9880 N.ar 1 UNK -0.2013 8 C2 -2.6130 1.8570 1.1150 C.ar 1 UNK 0.1798 9 C3 -0.6070 3.0080 0.1900 C.3 1 UNK 0.1315 10 H -0.7750 0.5170 -1.1500 H 1 UNK 0.0849 @BOND 1 1 2 2 2 2 6 1 3 2 3 2 4 4 5 ar 5 4 9 1 6 4 8 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF02238_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8460 1.1500 -0.9040 N.ar 1 UNK -0.2199 2 C 2.1580 0.0840 -0.4000 C.ar 1 UNK 0.1285 3 C1 0.8750 -0.4040 -0.5600 C.ar 1 UNK 0.0591 4 N1 0.5360 -1.5200 0.1230 N.ar 1 UNK -0.2308 5 C2 1.4810 -2.0800 0.9150 C.ar 1 UNK 0.1997 6 N2 2.7520 -1.6760 1.1310 N.ar 1 UNK -0.2033 7 C3 3.0630 -0.5560 0.4350 C.ar 1 UNK 0.1842 8 N3 4.2710 0.0940 0.4460 N.ar 1 UNK -0.2032 9 C4 4.1070 1.1140 -0.3690 C.ar 1 UNK 0.2004 10 H 0.1400 0.0850 -1.2150 H 1 UNK 0.0853 @BOND 1 1 2 ar 2 1 9 ar 3 2 3 ar 4 2 7 ar 5 3 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02238_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7690 -1.1080 -1.3510 C.ar 1 UNK 0.1192 2 N -4.9760 -2.2780 -0.7020 N.ar 1 UNK -0.2315 3 C1 -4.0180 -2.8540 0.0590 C.ar 1 UNK 0.1221 4 C2 -2.8050 -2.1790 0.1720 C.ar 1 UNK 0.1378 5 C3 -2.6320 -0.9680 -0.4770 C.ar 1 UNK 0.1842 6 N1 -3.6060 -0.4310 -1.2350 N.ar 1 UNK -0.2144 7 N2 -1.3930 -0.5520 -0.1680 N.ar 1 UNK -0.2032 8 C4 -0.7750 -1.4550 0.6240 C.ar 1 UNK 0.2004 9 N3 -1.6630 -2.4540 0.8270 N.ar 1 UNK -0.2192 10 H -5.5630 -0.7080 -2.0000 H 1 UNK 0.1048 @BOND 1 1 10 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 5 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02238_H_3 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7690 -1.1080 -1.3510 C.ar 1 UNK 0.1997 2 N -4.9760 -2.2780 -0.7020 N.ar 1 UNK -0.2308 3 C1 -4.0180 -2.8540 0.0590 C.ar 1 UNK 0.0591 4 C2 -2.8050 -2.1790 0.1720 C.ar 1 UNK 0.1285 5 C3 -2.6320 -0.9680 -0.4770 C.ar 1 UNK 0.1842 6 N1 -3.6060 -0.4310 -1.2350 N.ar 1 UNK -0.2033 7 N2 -1.3930 -0.5520 -0.1680 N.ar 1 UNK -0.2032 8 C4 -0.7750 -1.4550 0.6240 C.ar 1 UNK 0.2004 9 N3 -1.6630 -2.4540 0.8270 N.ar 1 UNK -0.2199 10 H -4.1790 -3.8140 0.5710 H 1 UNK 0.0853 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 5 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02238_H_4 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7690 -1.1080 -1.3510 C.ar 1 UNK 0.2003 2 N -4.9760 -2.2780 -0.7020 N.ar 1 UNK -0.2207 3 C1 -4.0180 -2.8540 0.0590 C.ar 1 UNK 0.1228 4 C2 -2.8050 -2.1790 0.1720 C.ar 1 UNK 0.1360 5 C3 -2.6320 -0.9680 -0.4770 C.ar 1 UNK 0.1628 6 N1 -3.6060 -0.4310 -1.2350 N.ar 1 UNK -0.2051 7 N2 -1.3930 -0.5520 -0.1680 N.ar 1 UNK -0.3202 8 C4 -0.7750 -1.4550 0.6240 C.ar 1 UNK 0.1762 9 N3 -1.6630 -2.4540 0.8270 N.ar 1 UNK -0.2209 10 H -0.9650 0.4040 -0.5060 H 1 UNK 0.1689 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 5 7 ar 9 7 10 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02239_H_10 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3564 2 C -1.3300 1.0670 -0.4180 C.3 1 UNK 0.0976 3 C1 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.0715 4 C2 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.2003 5 C3 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1850 6 O1 -0.7500 -2.3660 0.5950 O.3 1 UNK -0.4496 7 C4 -1.5240 -2.7590 1.6560 C.2 1 UNK 0.3175 8 O2 -2.0350 -2.0150 2.4830 O.2 1 UNK -0.2501 9 C5 -1.6650 -4.2510 1.6700 C.3 1 UNK 0.1212 10 H -1.0410 1.8420 0.3070 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 10 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 9 7 9 1 10 7 8 2 @MOLECULE FDBF02239_H_11 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9300 2.1400 0.5850 C.3 1 UNK 0.0071 2 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3528 3 C1 -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1509 4 C2 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.1978 5 C3 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.0782 6 C4 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1460 7 O1 -2.6490 -0.9020 -0.7040 O.3 1 UNK -0.4496 8 C5 -3.7950 -0.2550 -1.0670 C.2 1 UNK 0.3175 9 O2 -4.1680 0.8380 -0.6630 O.2 1 UNK -0.2501 10 C6 -4.5540 -1.0880 -2.0550 C.3 1 UNK 0.1212 11 H -0.5780 3.0240 0.0330 H 1 UNK 0.0338 @BOND 1 1 3 1 2 1 11 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 10 1 11 8 9 2 @MOLECULE FDBF02239_H_12 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9300 2.1400 0.5850 C.3 1 UNK 0.0359 2 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3528 3 C1 -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1548 4 C2 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.1940 5 C3 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.0501 6 C4 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1416 7 O1 -2.6490 -0.9020 -0.7040 O.3 1 UNK -0.4500 8 C5 -3.7950 -0.2550 -1.0670 C.2 1 UNK 0.3175 9 O2 -4.1680 0.8380 -0.6630 O.2 1 UNK -0.2501 10 C6 -4.5540 -1.0880 -2.0550 C.3 1 UNK 0.1212 11 H -0.7030 -2.0590 0.5650 H 1 UNK 0.0377 @BOND 1 1 3 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 7 1 6 4 5 1 7 5 6 1 8 5 11 1 9 7 8 1 10 8 10 1 11 8 9 2 @MOLECULE FDBF02239_H_13 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9300 2.1400 0.5850 C.3 1 UNK 0.0359 2 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3591 3 C1 -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1546 4 C2 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.1977 5 C3 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.0714 6 C4 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.0975 7 O1 -2.6490 -0.9020 -0.7040 O.3 1 UNK -0.4496 8 C5 -3.7950 -0.2550 -1.0670 C.2 1 UNK 0.3175 9 O2 -4.1680 0.8380 -0.6630 O.2 1 UNK -0.2501 10 C6 -4.5540 -1.0880 -2.0550 C.3 1 UNK 0.1212 11 H 1.3430 -0.6200 -0.6040 H 1 UNK 0.0630 @BOND 1 1 3 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 7 1 6 4 5 1 7 5 6 1 8 6 11 1 9 7 8 1 10 8 10 1 11 8 9 2 @MOLECULE FDBF02239_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.6800 -12.8710 0.0570 O.3 1 UNK -0.4524 2 C 12.3750 -13.5010 -1.0850 C.2 1 UNK 0.3174 3 C1 12.1620 -12.7040 -2.3450 C.3 1 UNK 0.1212 4 O1 12.2840 -14.7170 -1.1040 O.2 1 UNK -0.2501 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.1698 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0477 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1414 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3539 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1459 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0754 11 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0376 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 2 5 5 10 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02239_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.6800 -12.8710 0.0570 O.3 1 UNK -0.4524 2 C 12.3750 -13.5010 -1.0850 C.2 1 UNK 0.3174 3 C1 12.1620 -12.7040 -2.3450 C.3 1 UNK 0.1212 4 O1 12.2840 -14.7170 -1.1040 O.2 1 UNK -0.2501 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.1698 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0754 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1459 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3539 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1414 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0477 11 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0376 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 2 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF02239_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.6800 -12.8710 0.0570 O.3 1 UNK -0.4521 2 C 12.3750 -13.5010 -1.0850 C.2 1 UNK 0.3174 3 C1 12.1620 -12.7040 -2.3450 C.3 1 UNK 0.1212 4 O1 12.2840 -14.7170 -1.1040 O.2 1 UNK -0.2501 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.1734 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0689 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.0974 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3601 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1453 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0757 11 H 14.1480 -8.8310 1.6900 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 2 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02239_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.6800 -12.8710 0.0570 O.3 1 UNK -0.4521 2 C 12.3750 -13.5010 -1.0850 C.2 1 UNK 0.3174 3 C1 12.1620 -12.7040 -2.3450 C.3 1 UNK 0.1212 4 O1 12.2840 -14.7170 -1.1040 O.2 1 UNK -0.2501 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.1734 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0757 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1453 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3601 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0974 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0689 11 H 10.2840 -8.9210 0.3200 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 2 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 @MOLECULE FDBF02239_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3502 2 C -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1852 3 C1 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.1966 4 C2 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.0502 5 C3 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1417 6 O1 -2.6490 -0.9020 -0.7040 O.3 1 UNK -0.4499 7 C4 -3.7950 -0.2550 -1.0670 C.2 1 UNK 0.3175 8 O2 -4.1680 0.8380 -0.6630 O.2 1 UNK -0.2501 9 C5 -4.5540 -1.0880 -2.0550 C.3 1 UNK 0.1212 10 H -0.7030 -2.0590 0.5650 H 1 UNK 0.0377 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 6 1 5 3 4 1 6 4 5 1 7 4 10 1 8 6 7 1 9 7 9 1 10 7 8 2 @MOLECULE FDBF02239_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3564 2 C -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1850 3 C1 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.2003 4 C2 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.0715 5 C3 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.0976 6 O1 -2.6490 -0.9020 -0.7040 O.3 1 UNK -0.4496 7 C4 -3.7950 -0.2550 -1.0670 C.2 1 UNK 0.3175 8 O2 -4.1680 0.8380 -0.6630 O.2 1 UNK -0.2501 9 C5 -4.5540 -1.0880 -2.0550 C.3 1 UNK 0.1212 10 H 1.3430 -0.6200 -0.6040 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 6 1 5 3 4 1 6 4 5 1 7 5 10 1 8 6 7 1 9 7 9 1 10 7 8 2 @MOLECULE FDBF02239_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3566 2 C -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1338 3 C1 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.1942 4 C2 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.0778 5 C3 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1456 6 O1 -2.6490 -0.9020 -0.7040 O.3 1 UNK -0.4500 7 C4 -3.7950 -0.2550 -1.0670 C.2 1 UNK 0.3175 8 O2 -4.1680 0.8380 -0.6630 O.2 1 UNK -0.2501 9 C5 -4.5540 -1.0880 -2.0550 C.3 1 UNK 0.1212 10 H -1.0410 1.8420 0.3070 H 1 UNK 0.0665 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 10 1 5 3 6 1 6 3 4 1 7 4 5 1 8 6 7 1 9 7 9 1 10 7 8 2 @MOLECULE FDBF02239_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3502 2 C -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1417 3 C1 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.0502 4 C2 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.1966 5 C3 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1852 6 O1 -0.7500 -2.3660 0.5950 O.3 1 UNK -0.4499 7 C4 -1.5240 -2.7590 1.6560 C.2 1 UNK 0.3175 8 O2 -2.0350 -2.0150 2.4830 O.2 1 UNK -0.2501 9 C5 -1.6650 -4.2510 1.6700 C.3 1 UNK 0.1212 10 H -2.4600 -0.7440 -0.4880 H 1 UNK 0.0377 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 9 7 9 1 10 7 8 2 @MOLECULE FDBF02239_H_9 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3566 2 C -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1456 3 C1 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.0778 4 C2 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.1942 5 C3 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1338 6 O1 -0.7500 -2.3660 0.5950 O.3 1 UNK -0.4500 7 C4 -1.5240 -2.7590 1.6560 C.2 1 UNK 0.3175 8 O2 -2.0350 -2.0150 2.4830 O.2 1 UNK -0.2501 9 C5 -1.6650 -4.2510 1.6700 C.3 1 UNK 0.1212 10 H 1.3430 -0.6200 -0.6040 H 1 UNK 0.0665 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 5 10 1 8 6 7 1 9 7 9 1 10 7 8 2 @MOLECULE FDBF02241_H_10 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9300 2.1400 0.5850 C.3 1 UNK 0.0318 2 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3526 3 C1 -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1150 4 C2 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.0478 5 C3 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.1965 6 C4 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1851 7 O1 -0.7500 -2.3660 0.5950 O.3 1 UNK -0.4499 8 C5 -1.5240 -2.7590 1.6560 C.2 1 UNK 0.3175 9 O2 -2.0350 -2.0150 2.4830 O.2 1 UNK -0.2501 10 C6 -1.6650 -4.2510 1.6700 C.3 1 UNK 0.1212 11 H -2.4600 -0.7440 -0.4880 H 1 UNK 0.0376 @BOND 1 1 3 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 11 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 8 1 10 8 10 1 11 8 9 2 @MOLECULE FDBF02241_H_11 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9300 2.1400 0.5850 C.3 1 UNK 0.0322 2 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3591 3 C1 -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1186 4 C2 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.0753 5 C3 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.1941 6 C4 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1337 7 O1 -0.7500 -2.3660 0.5950 O.3 1 UNK -0.4500 8 C5 -1.5240 -2.7590 1.6560 C.2 1 UNK 0.3175 9 O2 -2.0350 -2.0150 2.4830 O.2 1 UNK -0.2501 10 C6 -1.6650 -4.2510 1.6700 C.3 1 UNK 0.1212 11 H 1.3430 -0.6200 -0.6040 H 1 UNK 0.0665 @BOND 1 1 3 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 11 1 9 7 8 1 10 8 10 1 11 8 9 2 @MOLECULE FDBF02241_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.9430 -11.2600 0.5760 O.3 1 UNK -0.4500 2 C 15.7900 -11.3810 1.6030 C.2 1 UNK 0.3175 3 C1 17.2030 -11.7070 1.2160 C.3 1 UNK 0.1212 4 O1 15.4730 -11.2530 2.7760 O.2 1 UNK -0.2501 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0230 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.1943 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1851 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3500 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1421 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0315 11 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0353 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 4 2 5 5 11 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02241_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.9430 -11.2600 0.5760 O.3 1 UNK -0.4496 2 C 15.7900 -11.3810 1.6030 C.2 1 UNK 0.3175 3 C1 17.2030 -11.7070 1.2160 C.3 1 UNK 0.1212 4 O1 15.4730 -11.2530 2.7760 O.2 1 UNK -0.2501 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0445 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.1980 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1854 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3503 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1382 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0110 11 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0341 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 4 2 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF02241_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.9430 -11.2600 0.5760 O.3 1 UNK -0.4501 2 C 15.7900 -11.3810 1.6030 C.2 1 UNK 0.3175 3 C1 17.2030 -11.7070 1.2160 C.3 1 UNK 0.1212 4 O1 15.4730 -11.2530 2.7760 O.2 1 UNK -0.2501 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0484 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.1918 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1337 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3567 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1419 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0358 11 H 14.1480 -8.8310 1.6900 H 1 UNK 0.0665 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 4 2 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02241_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.9430 -11.2600 0.5760 O.3 1 UNK -0.4496 2 C 15.7900 -11.3810 1.6030 C.2 1 UNK 0.3175 3 C1 17.2030 -11.7070 1.2160 C.3 1 UNK 0.1212 4 O1 15.4730 -11.2530 2.7760 O.2 1 UNK -0.2501 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0484 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.1983 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1849 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3565 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0940 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0290 11 H 10.2840 -8.9210 0.3200 H 1 UNK 0.0628 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 4 2 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 @MOLECULE FDBF02241_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.2860 -11.4430 -0.7090 O.3 1 UNK -0.4500 2 C 9.0420 -11.5220 -0.2250 C.2 1 UNK 0.3175 3 C1 8.0110 -12.0100 -1.2020 C.3 1 UNK 0.1212 4 O1 8.7350 -11.2350 0.9220 O.2 1 UNK -0.2501 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0230 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0315 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1421 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3500 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1851 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.1943 11 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0353 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 2 5 5 11 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02241_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.2860 -11.4430 -0.7090 O.3 1 UNK -0.4496 2 C 9.0420 -11.5220 -0.2250 C.2 1 UNK 0.3175 3 C1 8.0110 -12.0100 -1.2020 C.3 1 UNK 0.1212 4 O1 8.7350 -11.2350 0.9220 O.2 1 UNK -0.2501 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0445 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0110 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1382 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3503 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1854 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.1980 11 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0341 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 2 5 5 10 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02241_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.2860 -11.4430 -0.7090 O.3 1 UNK -0.4496 2 C 9.0420 -11.5220 -0.2250 C.2 1 UNK 0.3175 3 C1 8.0110 -12.0100 -1.2020 C.3 1 UNK 0.1212 4 O1 8.7350 -11.2350 0.9220 O.2 1 UNK -0.2501 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0484 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0290 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.0940 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3565 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1849 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.1983 11 H 14.1480 -8.8310 1.6900 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 2 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02241_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.2860 -11.4430 -0.7090 O.3 1 UNK -0.4501 2 C 9.0420 -11.5220 -0.2250 C.2 1 UNK 0.3175 3 C1 8.0110 -12.0100 -1.2020 C.3 1 UNK 0.1212 4 O1 8.7350 -11.2350 0.9220 O.2 1 UNK -0.2501 5 C2 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0484 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0358 7 C4 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1419 8 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3567 9 C5 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1337 10 C6 11.2210 -10.9180 0.2480 C.3 1 UNK 0.1918 11 H 10.2840 -8.9210 0.3200 H 1 UNK 0.0665 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 2 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 @MOLECULE FDBF02241_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9300 2.1400 0.5850 C.3 1 UNK 0.0034 2 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3526 3 C1 -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1149 4 C2 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.0754 5 C3 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.2006 6 C4 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1854 7 O1 -0.7500 -2.3660 0.5950 O.3 1 UNK -0.4495 8 C5 -1.5240 -2.7590 1.6560 C.2 1 UNK 0.3175 9 O2 -2.0350 -2.0150 2.4830 O.2 1 UNK -0.2501 10 C6 -1.6650 -4.2510 1.6700 C.3 1 UNK 0.1212 11 H -0.5780 3.0240 0.0330 H 1 UNK 0.0337 @BOND 1 1 3 1 2 1 11 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 8 1 10 8 10 1 11 8 9 2 @MOLECULE FDBF02242_H_10 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1681 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1432 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0319 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 8 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_11 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1721 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1390 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0075 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 7 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0340 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 6 8 1 @MOLECULE FDBF02242_H_12 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1716 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3512 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0948 5 H 10.2840 -8.9210 0.3200 H 1 UNK 0.0629 6 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0254 7 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0056 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_15 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0166 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1718 4 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3446 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1429 7 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0280 8 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 @BOND 1 1 8 1 2 1 7 1 3 1 2 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02242_H_16 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1681 4 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1432 7 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 8 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0319 @BOND 1 1 8 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 6 1 8 6 8 1 @MOLECULE FDBF02242_H_17 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1721 4 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1390 7 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0075 8 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0340 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_18 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0056 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1716 4 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3512 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0948 7 H 10.2840 -8.9210 0.3200 H 1 UNK 0.0629 8 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0254 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 6 1 7 6 8 1 8 6 7 1 @MOLECULE FDBF02242_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.1399 2 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0060 3 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0407 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1589 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3457 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1432 7 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0322 8 H 15.1020 -8.1080 1.3200 H 1 UNK 0.1045 @BOND 1 1 4 1 2 1 8 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02242_H_21 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1718 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3446 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1429 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0280 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0166 7 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF02242_H_22 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1681 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1432 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0319 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 8 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_23 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1721 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1390 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0075 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 7 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0340 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 6 8 1 @MOLECULE FDBF02242_H_24 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1716 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3512 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0948 5 H 10.2840 -8.9210 0.3200 H 1 UNK 0.0629 6 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0254 7 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0056 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_27 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0166 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1718 4 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3446 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1429 7 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0280 8 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 @BOND 1 1 8 1 2 1 7 1 3 1 2 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02242_H_28 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1681 4 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1432 7 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 8 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0319 @BOND 1 1 8 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 6 1 8 6 8 1 @MOLECULE FDBF02242_H_29 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1721 4 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1390 7 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0075 8 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0340 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0166 3 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1718 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3446 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1429 7 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0280 8 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 @BOND 1 1 4 1 2 2 8 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02242_H_30 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0056 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1716 4 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3512 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0948 7 H 10.2840 -8.9210 0.3200 H 1 UNK 0.0629 8 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0254 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 6 1 7 6 8 1 8 6 7 1 @MOLECULE FDBF02242_H_32 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1718 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3446 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1429 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0280 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0166 7 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF02242_H_33 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1681 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1432 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0319 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 8 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_34 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1721 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1390 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0075 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 7 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0340 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 6 8 1 @MOLECULE FDBF02242_H_35 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1716 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3512 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0948 5 H 10.2840 -8.9210 0.3200 H 1 UNK 0.0629 6 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0254 7 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0056 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_37 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1718 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3446 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1429 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0280 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0166 7 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF02242_H_38 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1681 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1432 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0319 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 8 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_39 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1721 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1390 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0075 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 7 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0340 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 6 8 1 @MOLECULE FDBF02242_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 2 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 3 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1681 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1432 7 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0319 8 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 @BOND 1 1 4 1 2 2 7 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02242_H_40 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1716 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3512 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0948 5 H 10.2840 -8.9210 0.3200 H 1 UNK 0.0629 6 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0254 7 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0056 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_42 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1718 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3446 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1429 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0280 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0166 7 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF02242_H_43 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1681 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1432 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0319 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 8 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_44 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1721 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1390 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0075 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 7 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0340 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 6 8 1 @MOLECULE FDBF02242_H_45 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1716 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3512 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0948 5 H 10.2840 -8.9210 0.3200 H 1 UNK 0.0629 6 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0254 7 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0056 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_46 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1718 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3446 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1429 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0280 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0166 7 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF02242_H_47 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1681 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1432 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0319 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 8 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_48 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1721 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1390 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0075 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 7 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0340 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 6 8 1 @MOLECULE FDBF02242_H_49 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1716 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3512 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0948 5 H 10.2840 -8.9210 0.3200 H 1 UNK 0.0629 6 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0254 7 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0056 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0017 3 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1721 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3449 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1390 7 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0075 8 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0340 @BOND 1 1 4 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02242_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0056 3 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1716 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3512 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.0948 7 C4 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0254 8 H 10.2840 -8.9210 0.3200 H 1 UNK 0.0629 @BOND 1 1 4 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF02242_H_9 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 2 C 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1718 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3446 4 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1429 5 C2 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0280 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0166 7 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 8 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF02243_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0033 2 O 14.9430 -11.2600 0.5760 O.3 1 UNK -0.4496 3 C1 15.7900 -11.3810 1.6030 C.2 1 UNK 0.3175 4 C2 17.2030 -11.7070 1.2160 C.3 1 UNK 0.1212 5 O1 15.4730 -11.2530 2.7760 O.2 1 UNK -0.2501 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0488 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.1983 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1854 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3527 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1113 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0330 12 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0337 @BOND 1 1 12 1 2 1 10 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 5 2 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02243_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0320 2 O 14.9430 -11.2600 0.5760 O.3 1 UNK -0.4500 3 C1 15.7900 -11.3810 1.6030 C.2 1 UNK 0.3175 4 C2 17.2030 -11.7070 1.2160 C.3 1 UNK 0.1212 5 O1 15.4730 -11.2530 2.7760 O.2 1 UNK -0.2501 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0229 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.1943 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1850 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3524 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1153 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0290 12 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0353 @BOND 1 1 10 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 5 2 6 6 12 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02243_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0317 2 O 14.9430 -11.2600 0.5760 O.3 1 UNK -0.4496 3 C1 15.7900 -11.3810 1.6030 C.2 1 UNK 0.3175 4 C2 17.2030 -11.7070 1.2160 C.3 1 UNK 0.1212 5 O1 15.4730 -11.2530 2.7760 O.2 1 UNK -0.2501 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0445 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.1980 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1853 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3527 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1116 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0086 12 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0341 @BOND 1 1 10 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 5 2 6 6 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02243_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.7410 -2.2440 -0.0140 O.3 1 UNK -0.4501 2 C 10.7130 -0.9100 0.0900 C.2 1 UNK 0.3175 3 O1 9.9430 -0.2870 0.8050 O.2 1 UNK -0.2501 4 C1 11.7290 -0.1950 -0.7510 C.3 1 UNK 0.1212 5 O2 7.3430 -3.4800 0.7720 O.3 1 UNK -0.3592 6 C2 8.3850 -2.9080 -0.0300 C.3 1 UNK 0.1336 7 C3 9.7130 -2.8830 0.7590 C.3 1 UNK 0.1918 8 C4 10.1000 -4.3420 1.0820 C.3 1 UNK 0.0483 9 C5 8.9290 -4.9690 1.8710 C.3 1 UNK 0.0333 10 C6 7.6240 -4.8540 1.0560 C.3 1 UNK 0.1151 11 C7 6.4540 -5.4410 1.8670 C.3 1 UNK 0.0320 12 H 8.1050 -1.8890 -0.3340 H 1 UNK 0.0665 @BOND 1 1 2 1 2 1 7 1 3 2 4 1 4 2 3 2 5 5 6 1 6 5 10 1 7 6 12 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02245_H_10 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1161 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3471 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1717 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0167 8 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0255 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF02245_H_11 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1163 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1680 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 7 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 8 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF02245_H_12 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0317 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1124 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0051 9 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02245_H_15 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0033 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1121 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0059 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 9 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0337 @BOND 1 1 9 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02245_H_16 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1161 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3471 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1717 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0167 8 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0255 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF02245_H_17 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1163 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1680 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 7 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 8 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF02245_H_18 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0317 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1124 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0051 9 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02245_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0033 2 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 3 C1 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0059 4 C2 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 5 C3 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 6 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 7 C4 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1121 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 9 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0337 @BOND 1 1 9 1 2 1 7 1 3 2 5 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02245_H_21 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0033 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1121 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0059 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 9 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0337 @BOND 1 1 9 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02245_H_22 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1161 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3471 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1717 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0167 8 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0255 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF02245_H_23 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1163 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1680 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 7 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 8 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF02245_H_24 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0317 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1124 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0051 9 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02245_H_27 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0033 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1121 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0059 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 9 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0337 @BOND 1 1 9 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02245_H_28 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1161 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3471 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1717 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0167 8 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0255 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF02245_H_29 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1163 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1680 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 7 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 8 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF02245_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.1399 3 C1 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0059 4 C2 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0407 5 C3 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1588 6 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3482 7 C4 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1163 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0297 9 H 15.1020 -8.1080 1.3200 H 1 UNK 0.1045 @BOND 1 1 7 1 2 2 5 1 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02245_H_30 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0317 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1124 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0051 9 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02245_H_32 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0033 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1121 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0059 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 9 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0337 @BOND 1 1 9 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02245_H_33 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1161 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3471 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1717 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0167 8 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0255 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF02245_H_34 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1163 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1680 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 7 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 8 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF02245_H_35 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0317 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1124 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0051 9 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02245_H_37 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0033 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1121 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0059 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 9 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0337 @BOND 1 1 9 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02245_H_38 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1161 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3471 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1717 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0167 8 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0255 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF02245_H_39 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1163 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1680 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 7 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 8 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF02245_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 3 C1 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0167 4 C2 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 5 C3 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1717 6 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3471 7 C4 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1161 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0255 9 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 @BOND 1 1 7 1 2 2 5 1 3 3 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02245_H_40 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0317 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1124 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0051 9 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02245_H_42 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0033 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1121 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0059 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 9 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0337 @BOND 1 1 9 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02245_H_43 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1161 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3471 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1717 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0167 8 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0255 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF02245_H_44 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1163 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1680 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 7 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 8 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF02245_H_45 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0317 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1124 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0051 9 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02245_H_46 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0167 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0376 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1717 4 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3471 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1161 7 C4 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0255 9 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 @BOND 1 1 9 1 2 1 8 1 3 1 2 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 6 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF02245_H_47 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1680 4 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1163 7 C4 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 8 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 @BOND 1 1 9 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 6 1 8 6 9 1 9 6 7 1 @MOLECULE FDBF02245_H_48 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 4 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1124 7 C4 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0317 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0051 9 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0339 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 6 1 7 6 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF02245_H_49 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0059 2 C1 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 3 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 4 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 5 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 6 C3 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1121 7 C4 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0033 8 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0337 9 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 6 1 7 6 9 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02245_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0321 2 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0511 3 C1 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 4 C2 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0163 5 C3 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1680 6 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 7 C4 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1163 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 9 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0349 @BOND 1 1 7 1 2 2 5 1 3 3 8 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02245_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0317 2 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 3 C1 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0016 4 C2 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0415 5 C3 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 6 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 7 C4 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1124 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0051 9 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0339 @BOND 1 1 7 1 2 2 5 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02245_H_9 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0033 2 C1 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1121 3 O 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3474 4 C2 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1720 5 S 14.5640 -8.5200 2.1860 S.3 1 UNK -0.0508 6 C3 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0418 7 C4 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0059 8 C5 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0294 9 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0337 @BOND 1 1 9 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02246_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9700 -7.3350 0.0980 O.3 1 UNK -0.4458 2 C 8.7980 -6.7010 0.2390 C.2 1 UNK 0.3176 3 O1 8.7210 -5.5000 0.0340 O.2 1 UNK -0.2501 4 C1 7.5770 -7.4790 0.6540 C.3 1 UNK 0.1212 5 C2 9.8880 -8.7400 0.3760 C.3 1 UNK 0.2376 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK -0.0174 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0279 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1419 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3525 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1585 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0293 12 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 4 1 5 5 10 1 6 6 12 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02246_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9700 -7.3350 0.0980 O.3 1 UNK -0.4458 2 C 8.7980 -6.7010 0.2390 C.2 1 UNK 0.3176 3 O1 8.7210 -5.5000 0.0340 O.2 1 UNK -0.2501 4 C1 7.5770 -7.4790 0.6540 C.3 1 UNK 0.1212 5 C2 9.8880 -8.7400 0.3760 C.3 1 UNK 0.2376 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0009 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0074 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1379 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3528 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1588 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0332 12 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 4 1 5 5 10 1 6 6 11 1 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02246_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9700 -7.3350 0.0980 O.3 1 UNK -0.4458 2 C 8.7980 -6.7010 0.2390 C.2 1 UNK 0.3176 3 O1 8.7210 -5.5000 0.0340 O.2 1 UNK -0.2501 4 C1 7.5770 -7.4790 0.6540 C.3 1 UNK 0.1212 5 C2 9.8880 -8.7400 0.3760 C.3 1 UNK 0.2373 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0009 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0318 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1422 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3528 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1548 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0087 12 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0341 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 4 1 5 5 10 1 6 6 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02246_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9700 -7.3350 0.0980 O.3 1 UNK -0.4458 2 C 8.7980 -6.7010 0.2390 C.2 1 UNK 0.3176 3 O1 8.7210 -5.5000 0.0340 O.2 1 UNK -0.2501 4 C1 7.5770 -7.4790 0.6540 C.3 1 UNK 0.1212 5 C2 9.8880 -8.7400 0.3760 C.3 1 UNK 0.2376 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0048 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0253 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.0938 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3590 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1583 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0335 12 H 14.1480 -8.8310 1.6900 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 4 1 5 5 10 1 6 6 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 12 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02246_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9300 2.1400 0.5850 C.3 1 UNK 0.2373 2 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3528 3 C1 -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1549 4 C2 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.0112 5 C3 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.0304 6 C4 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1420 7 O1 -0.4770 3.2790 -0.1260 O.3 1 UNK -0.4458 8 C5 -0.0760 4.3430 0.6370 C.2 1 UNK 0.3176 9 O2 -0.0790 4.3900 1.8600 O.2 1 UNK -0.2501 10 C6 0.3750 5.4680 -0.2450 C.3 1 UNK 0.1212 11 H -2.4600 -0.7440 -0.4880 H 1 UNK 0.0341 @BOND 1 1 3 1 2 1 7 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 11 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 10 1 11 8 9 2 @MOLECULE FDBF02246_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9300 2.1400 0.5850 C.3 1 UNK 0.2376 2 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3528 3 C1 -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1585 4 C2 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.0317 5 C3 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.0099 6 C4 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1380 7 O1 -0.4770 3.2790 -0.1260 O.3 1 UNK -0.4458 8 C5 -0.0760 4.3430 0.6370 C.2 1 UNK 0.3176 9 O2 -0.0790 4.3900 1.8600 O.2 1 UNK -0.2501 10 C6 0.3750 5.4680 -0.2450 C.3 1 UNK 0.1212 11 H -0.7030 -2.0590 0.5650 H 1 UNK 0.0341 @BOND 1 1 3 1 2 1 7 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 11 1 9 7 8 1 10 8 10 1 11 8 9 2 @MOLECULE FDBF02246_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9300 2.1400 0.5850 C.3 1 UNK 0.2376 2 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3590 3 C1 -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1583 4 C2 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.0356 5 C3 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.0279 6 C4 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.0939 7 O1 -0.4770 3.2790 -0.1260 O.3 1 UNK -0.4458 8 C5 -0.0760 4.3430 0.6370 C.2 1 UNK 0.3176 9 O2 -0.0790 4.3900 1.8600 O.2 1 UNK -0.2501 10 C6 0.3750 5.4680 -0.2450 C.3 1 UNK 0.1212 11 H 1.3430 -0.6200 -0.6040 H 1 UNK 0.0628 @BOND 1 1 3 1 2 1 7 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 11 1 9 7 8 1 10 8 10 1 11 8 9 2 @MOLECULE FDBF02247_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.6800 -12.8710 0.0570 O.3 1 UNK -0.4521 2 C 12.3750 -13.5010 -1.0850 C.2 1 UNK 0.3174 3 C1 12.1620 -12.7040 -2.3450 C.3 1 UNK 0.1212 4 O1 12.2840 -14.7170 -1.1040 O.2 1 UNK -0.2501 5 C2 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0034 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.1738 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0757 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1458 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3563 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1146 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0729 12 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0337 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 4 2 5 5 12 1 6 5 10 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02247_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.6800 -12.8710 0.0570 O.3 1 UNK -0.4524 2 C 12.3750 -13.5010 -1.0850 C.2 1 UNK 0.3174 3 C1 12.1620 -12.7040 -2.3450 C.3 1 UNK 0.1212 4 O1 12.2840 -14.7170 -1.1040 O.2 1 UNK -0.2501 5 C2 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0322 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.1697 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0477 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1413 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3563 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1189 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0729 12 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0376 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 4 2 5 5 10 1 6 6 11 1 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02247_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.6800 -12.8710 0.0570 O.3 1 UNK -0.4524 2 C 12.3750 -13.5010 -1.0850 C.2 1 UNK 0.3174 3 C1 12.1620 -12.7040 -2.3450 C.3 1 UNK 0.1212 4 O1 12.2840 -14.7170 -1.1040 O.2 1 UNK -0.2501 5 C2 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0318 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.1697 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0754 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1457 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3563 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1148 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0453 12 H 10.5050 -11.3200 -0.4840 H 1 UNK 0.0375 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 4 2 5 5 10 1 6 6 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02247_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.6800 -12.8710 0.0570 O.3 1 UNK -0.4521 2 C 12.3750 -13.5010 -1.0850 C.2 1 UNK 0.3174 3 C1 12.1620 -12.7040 -2.3450 C.3 1 UNK 0.1212 4 O1 12.2840 -14.7170 -1.1040 O.2 1 UNK -0.2501 5 C2 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0322 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.1734 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0689 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.0972 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3626 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1184 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.0732 12 H 14.1480 -8.8310 1.6900 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 4 2 5 5 10 1 6 6 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 12 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02248_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 18.5890 -6.6920 -0.1560 C.3 1 UNK 0.1034 2 C1 17.3810 -5.7360 -0.0900 C.3 1 UNK 0.0109 3 C2 16.0900 -6.5010 -0.4430 C.3 1 UNK -0.0037 4 C3 15.8920 -7.6710 0.5410 C.3 1 UNK -0.0224 5 C4 17.0980 -8.6280 0.4630 C.3 1 UNK -0.0037 6 C5 18.3880 -7.8670 0.8230 C.3 1 UNK 0.0109 7 C6 19.8520 -5.9560 0.1880 C.2 1 UNK 0.3643 8 O 20.7940 -5.9840 -0.6480 O.co2 1 UNK -0.2457 9 O1 19.9080 -5.3430 1.2880 O.co2 1 UNK -0.2457 10 H 14.9770 -8.2220 0.2780 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 6 1 9 7 8 ar 10 7 9 ar @MOLECULE FDBF02251_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7770 -1.6930 -0.8680 O.3 1 UNK -0.2176 2 C -3.4270 -1.2950 -0.6560 C.3 1 UNK 0.2141 3 O1 -4.0350 1.5270 1.7480 O.3 1 UNK -0.2176 4 C1 -4.1280 0.1980 1.2470 C.3 1 UNK 0.2141 5 O2 -2.0320 0.4770 0.1500 O.3 1 UNK -0.3553 6 C2 -1.2690 0.4260 -1.0470 C.3 1 UNK 0.1169 7 C3 -3.3870 0.1160 -0.0810 C.3 1 UNK 0.1804 8 H -0.2430 0.7360 -0.8000 H 1 UNK 0.0650 @BOND 1 1 2 1 2 2 7 1 3 3 4 1 4 4 7 1 5 5 6 1 6 5 7 1 7 6 8 1 @MOLECULE FDBF02252_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0040 0.7870 -0.7150 C.3 1 UNK 0.0002 2 C1 -1.2900 0.0800 -0.4510 C.ar 1 UNK -0.0264 3 C2 -1.8450 -0.7460 -1.4280 C.ar 1 UNK -0.0039 4 C3 -3.0480 -1.4080 -1.1800 C.ar 1 UNK 0.0099 5 C4 -3.6950 -1.2450 0.0440 C.ar 1 UNK 0.0684 6 C5 -3.1390 -0.4190 1.0220 C.ar 1 UNK 0.0099 7 C6 -1.9370 0.2430 0.7740 C.ar 1 UNK -0.0039 8 N -5.9270 -2.4770 0.5050 N.1 1 UNK -0.1908 9 C7 -4.9260 -1.9240 0.2990 C.1 1 UNK 0.1004 10 H 0.0350 1.8060 -0.3020 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 8 9 3 @MOLECULE FDBF02252_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0040 0.7870 -0.7150 C.3 1 UNK 0.0002 2 C1 -1.2900 0.0800 -0.4510 C.ar 1 UNK -0.0264 3 C2 -1.8450 -0.7460 -1.4280 C.ar 1 UNK -0.0039 4 C3 -3.0480 -1.4080 -1.1800 C.ar 1 UNK 0.0099 5 C4 -3.6950 -1.2450 0.0440 C.ar 1 UNK 0.0684 6 C5 -3.1390 -0.4190 1.0220 C.ar 1 UNK 0.0099 7 C6 -1.9370 0.2430 0.7740 C.ar 1 UNK -0.0039 8 N -5.9270 -2.4770 0.5050 N.1 1 UNK -0.1908 9 C7 -4.9260 -1.9240 0.2990 C.1 1 UNK 0.1004 10 H 0.9270 0.2380 -0.5120 H 1 UNK 0.0361 @BOND 1 1 10 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 8 9 3 @MOLECULE FDBF02252_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0040 0.7870 -0.7150 C.3 1 UNK 0.0002 2 C1 1.2990 0.0180 -0.4320 C.ar 1 UNK -0.0264 3 C2 2.3900 0.2740 -1.2230 C.ar 1 UNK -0.0039 4 C3 3.5710 -0.4230 -0.9650 C.ar 1 UNK 0.0099 5 C4 3.6200 -1.3510 0.0750 C.ar 1 UNK 0.0684 6 C5 2.4890 -1.5820 0.8580 C.ar 1 UNK 0.0099 7 C6 1.3080 -0.8860 0.6000 C.ar 1 UNK -0.0039 8 N 5.8140 -2.6420 0.5550 N.1 1 UNK -0.1908 9 C7 4.8300 -2.0630 0.3400 C.1 1 UNK 0.1004 10 H 0.0350 1.8060 -0.3020 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 8 9 3 @MOLECULE FDBF02253_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0040 0.7870 -0.7150 C.3 1 UNK 0.1076 2 N 0.0490 2.1750 -0.1530 N.ar 1 UNK -0.2319 3 N1 0.5990 2.3580 1.0250 N.ar 1 UNK -0.1452 4 C1 0.4350 3.6790 1.1240 C.ar 1 UNK 0.2210 5 N2 -0.1820 4.2820 0.0650 N.ar 1 UNK -0.2007 6 C2 -0.4150 3.2700 -0.7380 C.ar 1 UNK 0.1972 7 C3 -1.2900 0.0800 -0.4510 C.ar 1 UNK -0.0040 8 C4 -1.8450 -0.7460 -1.4280 C.ar 1 UNK -0.0020 9 C5 -3.0480 -1.4080 -1.1800 C.ar 1 UNK 0.0100 10 C6 -3.6950 -1.2450 0.0440 C.ar 1 UNK 0.0684 11 C7 -3.1390 -0.4190 1.0220 C.ar 1 UNK 0.0100 12 C8 -1.9370 0.2430 0.7740 C.ar 1 UNK -0.0020 13 N3 -5.9270 -2.4770 0.5050 N.1 1 UNK -0.1908 14 C9 -4.9260 -1.9240 0.2990 C.1 1 UNK 0.1004 15 H 0.9270 0.2380 -0.5120 H 1 UNK 0.0621 @BOND 1 1 15 1 2 1 7 1 3 1 2 1 4 2 6 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 14 1 14 10 11 ar 15 11 12 ar 16 13 14 3 @MOLECULE FDBF02253_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0040 0.7870 -0.7150 C.3 1 UNK 0.1076 2 N 0.0490 2.1750 -0.1530 N.ar 1 UNK -0.2319 3 N1 0.5990 2.3580 1.0250 N.ar 1 UNK -0.1452 4 C1 0.4350 3.6790 1.1240 C.ar 1 UNK 0.2210 5 N2 -0.1820 4.2820 0.0650 N.ar 1 UNK -0.2007 6 C2 -0.4150 3.2700 -0.7380 C.ar 1 UNK 0.1972 7 C3 1.2990 0.0180 -0.4320 C.ar 1 UNK -0.0040 8 C4 2.3900 0.2740 -1.2230 C.ar 1 UNK -0.0020 9 C5 3.5710 -0.4230 -0.9650 C.ar 1 UNK 0.0100 10 C6 3.6200 -1.3510 0.0750 C.ar 1 UNK 0.0684 11 C7 2.4890 -1.5820 0.8580 C.ar 1 UNK 0.0100 12 C8 1.3080 -0.8860 0.6000 C.ar 1 UNK -0.0020 13 N3 5.8140 -2.6420 0.5550 N.1 1 UNK -0.1908 14 C9 4.8300 -2.0630 0.3400 C.1 1 UNK 0.1004 15 H -0.9520 0.2650 -0.5200 H 1 UNK 0.0621 @BOND 1 1 15 1 2 1 7 1 3 1 2 1 4 2 6 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 14 1 14 10 11 ar 15 11 12 ar 16 13 14 3 @MOLECULE FDBF02254_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2900 0.0800 -0.4510 C.ar 1 UNK -0.0450 2 C1 -1.8450 -0.7460 -1.4280 C.ar 1 UNK -0.0076 3 C2 -3.0480 -1.4080 -1.1800 C.ar 1 UNK 0.0097 4 C3 -3.6950 -1.2450 0.0440 C.ar 1 UNK 0.0684 5 C4 -3.1390 -0.4190 1.0220 C.ar 1 UNK 0.0097 6 C5 -1.9370 0.2430 0.7740 C.ar 1 UNK -0.0076 7 H -0.3410 0.6020 -0.6460 H 1 UNK 0.0630 8 N -5.9270 -2.4770 0.5050 N.1 1 UNK -0.1908 9 C6 -4.9260 -1.9240 0.2990 C.1 1 UNK 0.1004 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 8 9 3 @MOLECULE FDBF02254_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3250 -0.2900 0.4350 C.ar 1 UNK -0.0354 2 C1 1.5900 0.8910 0.4560 C.ar 1 UNK 0.0607 3 C2 0.1990 0.8430 0.3600 C.ar 1 UNK 0.0097 4 C3 -0.4500 -0.3870 0.2420 C.ar 1 UNK 0.0007 5 C4 0.2920 -1.5670 0.2210 C.ar 1 UNK -0.0006 6 C5 1.6830 -1.5190 0.3180 C.ar 1 UNK -0.0077 7 H 3.4220 -0.2760 0.5090 H 1 UNK 0.0637 8 N 2.7640 3.1910 0.6740 N.1 1 UNK -0.1908 9 C6 2.2380 2.1610 0.5770 C.1 1 UNK 0.0998 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 8 9 3 @MOLECULE FDBF02254_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3250 -0.2900 0.4350 C.ar 1 UNK 0.0102 2 C1 1.5900 0.8910 0.4560 C.ar 1 UNK 0.0678 3 C2 0.1990 0.8430 0.3600 C.ar 1 UNK 0.0019 4 C3 -0.4500 -0.3870 0.2420 C.ar 1 UNK -0.0444 5 C4 0.2920 -1.5670 0.2210 C.ar 1 UNK -0.0083 6 C5 1.6830 -1.5190 0.3180 C.ar 1 UNK 0.0001 7 H -1.5460 -0.4250 0.1660 H 1 UNK 0.0630 8 N 2.7640 3.1910 0.6740 N.1 1 UNK -0.1908 9 C6 2.2380 2.1610 0.5770 C.1 1 UNK 0.1004 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 8 9 3 @MOLECULE FDBF02255_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.1880 0.9690 2.2850 Cl 1 UNK -0.0825 2 C -3.9140 -0.0350 1.0840 C.ar 1 UNK 0.0569 3 C1 -3.2170 -1.0880 0.4990 C.ar 1 UNK 0.0201 4 C2 -3.8230 -1.8840 -0.4690 C.ar 1 UNK -0.0001 5 C3 -5.1380 -1.6240 -0.8560 C.ar 1 UNK 0.0112 6 C4 -5.8410 -0.5700 -0.2730 C.ar 1 UNK 0.0585 7 Cl1 -7.4630 -0.2490 -0.7510 Cl 1 UNK -0.0822 8 C5 -5.2290 0.2250 0.6970 C.ar 1 UNK 0.0225 9 O -0.9200 -0.6710 0.0490 O.3 1 UNK -0.2617 10 N 0.3920 -0.9760 0.4260 N.4 1 UNK -0.0879 11 C6 1.2920 -0.3460 -0.2950 C.3 1 UNK 0.0958 12 C7 -1.8020 -1.4010 0.8870 C.3 1 UNK 0.1955 13 H 1.0160 0.3670 -1.0860 H 1 UNK 0.0537 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 6 8 ar 10 9 10 1 11 9 12 1 12 10 11 1 13 11 13 1 @MOLECULE FDBF02255_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0340 -1.0810 -0.2020 C.3 1 UNK 0.1538 2 O 0.6910 0.1650 0.0620 O.3 1 UNK -0.2229 3 Cl -1.7340 -1.4550 -2.6990 Cl 1 UNK -0.0825 4 C1 -2.3150 -1.0530 -1.1240 C.ar 1 UNK 0.0566 5 C2 -1.4420 -0.9030 -0.0470 C.ar 1 UNK 0.0144 6 C3 -1.9410 -0.5780 1.2150 C.ar 1 UNK -0.0004 7 C4 -3.3120 -0.4040 1.3990 C.ar 1 UNK 0.0112 8 C5 -4.1850 -0.5540 0.3220 C.ar 1 UNK 0.0585 9 Cl1 -5.8780 -0.3380 0.5500 Cl 1 UNK -0.0822 10 C6 -3.6870 -0.8780 -0.9400 C.ar 1 UNK 0.0225 11 H 0.4640 -1.8420 0.4670 H 1 UNK 0.0710 @BOND 1 1 5 1 2 1 2 1 3 1 11 1 4 3 4 1 5 4 10 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 10 ar 11 8 9 1 @MOLECULE FDBF02255_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0340 -1.0810 -0.2020 C.3 1 UNK 0.1644 2 O 0.6910 0.1650 0.0620 O.3 1 UNK -0.3772 3 Cl -1.7340 -1.4550 -2.6990 Cl 1 UNK -0.0825 4 C1 -2.3150 -1.0530 -1.1240 C.ar 1 UNK 0.0569 5 C2 -1.4420 -0.9030 -0.0470 C.ar 1 UNK 0.0176 6 C3 -1.9410 -0.5780 1.2150 C.ar 1 UNK -0.0002 7 C4 -3.3120 -0.4040 1.3990 C.ar 1 UNK 0.0112 8 C5 -4.1850 -0.5540 0.3220 C.ar 1 UNK 0.0585 9 Cl1 -5.8780 -0.3380 0.5500 Cl 1 UNK -0.0822 10 C6 -3.6870 -0.8780 -0.9400 C.ar 1 UNK 0.0225 11 H 0.3530 0.9460 -0.6360 H 1 UNK 0.2109 @BOND 1 1 5 1 2 1 2 1 3 2 11 1 4 3 4 1 5 4 10 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 10 ar 11 8 9 1 @MOLECULE FDBF02255_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5780 0.4890 -0.8590 C.3 1 UNK 0.1644 2 Cl 1.0400 2.7720 1.1590 Cl 1 UNK -0.0825 3 C1 2.2880 1.8980 0.3490 C.ar 1 UNK 0.0569 4 C2 1.9880 0.8750 -0.5520 C.ar 1 UNK 0.0176 5 C3 3.0180 0.1860 -1.1910 C.ar 1 UNK -0.0002 6 C4 4.3480 0.5180 -0.9300 C.ar 1 UNK 0.0112 7 C5 4.6470 1.5400 -0.0290 C.ar 1 UNK 0.0585 8 Cl1 6.2870 1.9490 0.2920 Cl 1 UNK -0.0822 9 C6 3.6170 2.2300 0.6100 C.ar 1 UNK 0.0225 10 O 0.1610 -0.5230 0.0470 O.3 1 UNK -0.3772 11 H -0.8760 -0.8370 -0.1470 H 1 UNK 0.2109 @BOND 1 1 4 1 2 1 10 1 3 2 3 1 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 7 9 ar 11 10 11 1 @MOLECULE FDBF02255_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5510 -1.1960 -0.1500 C.3 1 UNK 0.1644 2 Cl -2.2210 -0.9690 -2.7300 Cl 1 UNK -0.0825 3 C1 -2.7230 -0.4200 -1.1730 C.ar 1 UNK 0.0569 4 C2 -1.9010 -0.5640 -0.0540 C.ar 1 UNK 0.0176 5 C3 -2.3340 -0.1110 1.1920 C.ar 1 UNK -0.0002 6 C4 -3.5890 0.4850 1.3200 C.ar 1 UNK 0.0112 7 C5 -4.4110 0.6280 0.2020 C.ar 1 UNK 0.0585 8 Cl1 -5.9580 1.3640 0.3610 Cl 1 UNK -0.0822 9 C6 -3.9780 0.1750 -1.0440 C.ar 1 UNK 0.0225 10 O 0.4510 -0.2220 0.1740 O.3 1 UNK -0.3772 11 H 0.4100 0.6310 -0.5190 H 1 UNK 0.2109 @BOND 1 1 4 1 2 1 10 1 3 2 3 1 4 3 9 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 9 ar 10 7 8 1 11 10 11 1 @MOLECULE FDBF02256_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.6800 -2.6040 -1.8560 Cl 1 UNK -0.0822 2 C 3.4240 -1.5850 -0.6770 C.ar 1 UNK 0.0598 3 C1 2.7040 -0.5850 -0.0220 C.ar 1 UNK 0.0292 4 C2 3.3340 0.2220 0.9260 C.ar 1 UNK 0.0030 5 C3 4.6840 0.0280 1.2190 C.ar 1 UNK 0.0115 6 C4 5.4040 -0.9720 0.5650 C.ar 1 UNK 0.0585 7 Cl1 7.0700 -1.2090 0.9260 Cl 1 UNK -0.0822 8 C5 4.7740 -1.7780 -0.3830 C.ar 1 UNK 0.0228 9 O -0.9200 -0.6710 0.0490 O.2 1 UNK -0.4089 10 N 0.3920 -0.9760 0.4260 N.2 1 UNK -0.0888 11 C6 1.2920 -0.3460 -0.2950 C.2 1 UNK 0.1204 12 N1 0.8130 2.0230 -0.8990 N.ar 1 UNK -0.3019 13 C7 -0.3030 2.6040 -0.4000 C.ar 1 UNK 0.0983 14 C8 0.1010 3.8750 -0.0670 C.ar 1 UNK 0.1193 15 N2 1.4290 4.0640 -0.3560 N.ar 1 UNK -0.2223 16 C9 1.8290 2.9170 -0.8600 C.ar 1 UNK 0.1789 17 C10 0.9070 0.6510 -1.4010 C.3 1 UNK 0.1567 18 H -1.6040 -1.2370 0.6990 H 1 UNK 0.3278 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 9 10 1 11 9 18 1 12 10 11 2 13 11 17 1 14 12 17 1 15 12 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF02256_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0340 -1.0810 -0.2020 C.3 1 UNK 0.0236 2 C1 0.6360 -2.1470 0.7360 C.3 1 UNK 0.1077 3 N 2.0650 -2.3550 0.5330 N.ar 1 UNK -0.3078 4 C2 3.0620 -1.6880 1.1690 C.ar 1 UNK 0.0980 5 C3 4.2160 -2.2280 0.6500 C.ar 1 UNK 0.1193 6 N1 3.9360 -3.1980 -0.2790 N.ar 1 UNK -0.2223 7 C4 2.6230 -3.2490 -0.3240 C.ar 1 UNK 0.1786 8 Cl -1.7340 -1.4550 -2.6990 Cl 1 UNK -0.0826 9 C5 -2.3150 -1.0530 -1.1240 C.ar 1 UNK 0.0543 10 C6 -1.4420 -0.9030 -0.0470 C.ar 1 UNK -0.0139 11 C7 -1.9410 -0.5780 1.2150 C.ar 1 UNK -0.0028 12 C8 -3.3120 -0.4040 1.3990 C.ar 1 UNK 0.0111 13 C9 -4.1850 -0.5540 0.3220 C.ar 1 UNK 0.0585 14 Cl1 -5.8780 -0.3380 0.5500 Cl 1 UNK -0.0822 15 C10 -3.6870 -0.8780 -0.9400 C.ar 1 UNK 0.0225 16 H 0.5380 -0.1250 0.0000 H 1 UNK 0.0381 @BOND 1 1 10 1 2 1 16 1 3 1 2 1 4 2 3 1 5 3 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 15 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 15 ar 17 13 14 1 @MOLECULE FDBF02257_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2570 -0.9990 -0.6290 C.3 1 UNK 0.1360 2 N 1.6530 -0.7290 -0.3130 N.ar 1 UNK -0.3055 3 C1 2.3860 -1.3510 0.6470 C.ar 1 UNK 0.0981 4 C2 3.6260 -0.7630 0.5630 C.ar 1 UNK 0.1193 5 N1 3.6560 0.1940 -0.4200 N.ar 1 UNK -0.2223 6 C3 2.4440 0.1870 -0.9300 C.ar 1 UNK 0.1787 7 O -0.5570 -0.4630 1.5390 O.3 1 UNK -0.2256 8 C4 -0.7790 -0.1580 0.1520 C.3 1 UNK 0.1533 9 H -0.5320 0.9130 0.1360 H 1 UNK 0.0682 @BOND 1 1 2 1 2 1 8 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 @MOLECULE FDBF02257_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6040 -0.7210 -0.0960 O.3 1 UNK -0.3799 2 N -2.8120 -2.4450 0.7540 N.ar 1 UNK -0.3052 3 C -1.9290 -3.3300 1.2840 C.ar 1 UNK 0.0981 4 C1 -2.3810 -4.5570 0.8590 C.ar 1 UNK 0.1193 5 N1 -3.5100 -4.4290 0.0890 N.ar 1 UNK -0.2223 6 C2 -3.7430 -3.1360 0.0470 C.ar 1 UNK 0.1787 7 C3 -1.9520 -0.2800 -0.1680 C.3 1 UNK 0.1616 8 C4 -2.7680 -0.9970 0.9170 C.3 1 UNK 0.1393 9 H 0.0050 -0.2820 -0.8990 H 1 UNK 0.2105 @BOND 1 1 9 1 2 1 7 1 3 2 6 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 @MOLECULE FDBF02258_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2560 1.1700 -0.8370 C.3 1 UNK 0.1169 2 C1 0.0340 -1.0810 -0.2020 C.3 1 UNK 0.1661 3 C2 0.6360 -2.1470 0.7360 C.3 1 UNK 0.1396 4 O 0.6910 0.1650 0.0620 O.3 1 UNK -0.3562 5 N 2.0650 -2.3550 0.5330 N.ar 1 UNK -0.3052 6 C3 3.0620 -1.6880 1.1690 C.ar 1 UNK 0.0981 7 C4 4.2160 -2.2280 0.6500 C.ar 1 UNK 0.1193 8 N1 3.9360 -3.1980 -0.2790 N.ar 1 UNK -0.2223 9 C5 2.6230 -3.2490 -0.3240 C.ar 1 UNK 0.1787 10 H 0.7790 2.1100 -0.6060 H 1 UNK 0.0650 @BOND 1 1 10 1 2 1 4 1 3 2 4 1 4 2 3 1 5 3 5 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02258_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5340 -2.0830 0.7440 C.3 1 UNK 0.1327 2 C1 -1.1790 -0.9280 -0.2030 C.3 1 UNK 0.1165 3 C2 0.5780 0.4890 -0.8590 C.3 1 UNK 0.1736 4 N -0.7130 -3.2720 0.5490 N.ar 1 UNK -0.3057 5 C3 0.4600 -3.5390 1.1790 C.ar 1 UNK 0.0981 6 C4 0.8490 -4.7560 0.6720 C.ar 1 UNK 0.1193 7 N1 -0.0590 -5.2240 -0.2440 N.ar 1 UNK -0.2223 8 C5 -0.9920 -4.3000 -0.2930 C.ar 1 UNK 0.1787 9 O 0.1610 -0.5230 0.0470 O.3 1 UNK -0.3557 10 H -1.8360 -0.0530 -0.0880 H 1 UNK 0.0648 @BOND 1 1 2 1 2 1 4 1 3 2 10 1 4 2 9 1 5 3 9 1 6 4 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF02259_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0340 -1.0810 -0.2020 C.3 1 UNK 0.1561 2 C1 0.6360 -2.1470 0.7360 C.3 1 UNK 0.1413 3 O 0.6910 0.1650 0.0620 O.3 1 UNK -0.3780 4 N 2.0650 -2.3550 0.5330 N.ar 1 UNK -0.3050 5 C2 3.0620 -1.6880 1.1690 C.ar 1 UNK 0.0981 6 C3 4.2160 -2.2280 0.6500 C.ar 1 UNK 0.1193 7 N1 3.9360 -3.1980 -0.2790 N.ar 1 UNK -0.2223 8 C4 2.6230 -3.2490 -0.3240 C.ar 1 UNK 0.1787 9 Cl -1.7340 -1.4550 -2.6990 Cl 1 UNK -0.0825 10 C5 -2.3150 -1.0530 -1.1240 C.ar 1 UNK 0.0568 11 C6 -1.4420 -0.9030 -0.0470 C.ar 1 UNK 0.0168 12 C7 -1.9410 -0.5780 1.2150 C.ar 1 UNK -0.0002 13 C8 -3.3120 -0.4040 1.3990 C.ar 1 UNK 0.0112 14 C9 -4.1850 -0.5540 0.3220 C.ar 1 UNK 0.0585 15 Cl1 -5.8780 -0.3380 0.5500 Cl 1 UNK -0.0822 16 C10 -3.6870 -0.8780 -0.9400 C.ar 1 UNK 0.0225 17 H 0.3530 0.9460 -0.6360 H 1 UNK 0.2109 @BOND 1 1 11 1 2 1 3 1 3 1 2 1 4 2 4 1 5 3 17 1 6 4 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 12 10 16 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 16 ar 18 14 15 1 @MOLECULE FDBF02259_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5340 -2.0830 0.7440 C.3 1 UNK 0.1413 2 C1 -1.1790 -0.9280 -0.2030 C.3 1 UNK 0.1561 3 Cl -2.6930 0.0760 -2.6930 Cl 1 UNK -0.0825 4 C2 -2.7930 0.7810 -1.1200 C.ar 1 UNK 0.0568 5 C3 -2.0820 0.2740 -0.0440 C.ar 1 UNK 0.0168 6 C4 -2.1730 0.8510 1.2140 C.ar 1 UNK -0.0002 7 C5 -2.9960 1.9620 1.3990 C.ar 1 UNK 0.0112 8 C6 -3.7180 2.4820 0.3250 C.ar 1 UNK 0.0585 9 Cl1 -4.7330 3.8520 0.5550 Cl 1 UNK -0.0822 10 C7 -3.6170 1.8910 -0.9350 C.ar 1 UNK 0.0225 11 N -0.7130 -3.2720 0.5490 N.ar 1 UNK -0.3050 12 C8 0.4600 -3.5390 1.1790 C.ar 1 UNK 0.0981 13 C9 0.8490 -4.7560 0.6720 C.ar 1 UNK 0.1193 14 N1 -0.0590 -5.2240 -0.2440 N.ar 1 UNK -0.2223 15 C10 -0.9920 -4.3000 -0.2930 C.ar 1 UNK 0.1787 16 O 0.1610 -0.5230 0.0470 O.3 1 UNK -0.3780 17 H 0.4830 0.2600 -0.6540 H 1 UNK 0.2109 @BOND 1 1 2 1 2 1 11 1 3 2 5 1 4 2 16 1 5 3 4 1 6 4 10 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 10 ar 12 8 9 1 13 11 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 16 17 1 @MOLECULE FDBF02260_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8980 -0.3890 -0.0050 C.3 1 UNK 0.1491 2 O -3.0160 0.4870 -0.0090 O.3 1 UNK -0.2289 3 S -4.5170 -0.1560 0.0100 S.O2 1 UNK 0.0954 4 O1 -4.7490 -0.7980 1.2880 O.2 1 UNK -0.1464 5 O2 -4.7670 -0.8340 -1.2460 O.2 1 UNK -0.1464 6 C1 -5.4020 1.3820 -0.0050 C.3 1 UNK 0.2097 7 H -0.9760 0.2100 -0.0190 H 1 UNK 0.0676 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 5 2 5 3 6 1 6 3 4 2 @MOLECULE FDBF02261_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8980 0.3890 -0.0150 C.3 1 UNK 0.1698 2 C1 0.6220 -0.4400 -0.0370 C.3 1 UNK 0.0084 3 O 3.0160 -0.4870 -0.0120 O.3 1 UNK -0.2247 4 S 4.5170 0.1560 0.0110 S.O2 1 UNK 0.0957 5 O1 4.7440 0.8020 1.2880 O.2 1 UNK -0.1464 6 O2 4.7710 0.8300 -1.2460 O.2 1 UNK -0.1464 7 C2 5.4020 -1.3820 0.0040 C.3 1 UNK 0.2097 8 H -0.2760 0.1950 -0.0290 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 3 1 3 2 8 1 4 3 4 1 5 4 6 2 6 4 7 1 7 4 5 2 @MOLECULE FDBF02262_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8980 -0.3890 -0.0050 C.3 1 UNK 0.1740 2 C1 0.6220 -0.4400 -0.0370 C.3 1 UNK -0.0237 3 C2 -0.6220 0.4400 -0.0250 C.3 1 UNK 0.0302 4 O -3.0160 0.4870 -0.0090 O.3 1 UNK -0.2243 5 S -4.5170 -0.1560 0.0100 S.O2 1 UNK 0.0957 6 O1 -4.7490 -0.7980 1.2880 O.2 1 UNK -0.1464 7 O2 -4.7670 -0.8340 -1.2460 O.2 1 UNK -0.1464 8 C3 -5.4020 1.3820 -0.0050 C.3 1 UNK 0.2097 9 H 1.5440 0.1590 -0.0210 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 4 2 9 1 5 4 5 1 6 5 7 2 7 5 8 1 8 5 6 2 @MOLECULE FDBF02263_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8980 0.3890 -0.0150 C.3 1 UNK 0.1372 2 C1 -1.8980 -0.3890 -0.0050 C.3 1 UNK 0.1822 3 C2 0.6220 -0.4400 -0.0370 C.3 1 UNK 0.0344 4 C3 -0.6220 0.4400 -0.0250 C.3 1 UNK 0.0381 5 O 3.0160 -0.4870 -0.0120 O.3 1 UNK -0.3820 6 O1 -3.0160 0.4870 -0.0090 O.3 1 UNK -0.2204 7 H 4.0270 -0.0540 0.0030 H 1 UNK 0.2104 @BOND 1 1 3 1 2 1 5 1 3 2 4 1 4 2 6 1 5 3 4 1 6 5 7 1 @MOLECULE FDBF02265_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2260 1.3340 -1.3590 C.3 1 UNK 0.0866 2 N -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.2421 3 O -4.2450 -2.3040 0.1580 O.3 1 UNK -0.2865 4 C1 -3.6100 -1.1010 0.1470 C.ar 1 UNK 0.1970 5 C2 -2.2540 -1.0310 -0.1730 C.ar 1 UNK 0.0581 6 C3 -1.6260 0.2020 -0.1790 C.ar 1 UNK 0.0681 7 C4 -2.3070 1.3660 0.1250 C.ar 1 UNK 0.0163 8 C5 -3.6630 1.2960 0.4450 C.ar 1 UNK 0.0046 9 C6 -4.3140 0.0630 0.4560 C.ar 1 UNK 0.0421 10 H 0.8550 2.0010 -0.7510 H 1 UNK 0.0557 @BOND 1 1 10 1 2 1 2 1 3 2 6 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02265_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2260 1.3340 -1.3590 C.3 1 UNK 0.1085 2 N -0.2320 0.2730 -0.5070 N.pl3 1 UNK -0.3312 3 O -4.2450 -2.3040 0.1580 O.3 1 UNK -0.2865 4 C1 -3.6100 -1.1010 0.1470 C.ar 1 UNK 0.1970 5 C2 -2.2540 -1.0310 -0.1730 C.ar 1 UNK 0.0563 6 C3 -1.6260 0.2020 -0.1790 C.ar 1 UNK 0.0479 7 C4 -2.3070 1.3660 0.1250 C.ar 1 UNK 0.0145 8 C5 -3.6630 1.2960 0.4450 C.ar 1 UNK 0.0045 9 C6 -4.3140 0.0630 0.4560 C.ar 1 UNK 0.0421 10 H 0.4900 -0.5330 -0.3050 H 1 UNK 0.1469 @BOND 1 1 2 1 2 2 10 1 3 2 6 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02265_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8480 -1.6730 -0.3830 O.3 1 UNK -0.2865 2 C -2.0150 -0.6200 -0.1580 C.ar 1 UNK 0.1969 3 C1 -0.6410 -0.7630 -0.3490 C.ar 1 UNK 0.0550 4 C2 0.1290 0.3240 -0.1040 C.ar 1 UNK 0.0347 5 C3 -0.3090 1.5380 0.3080 C.ar 1 UNK 0.0132 6 C4 -1.6830 1.6820 0.4990 C.ar 1 UNK 0.0045 7 C5 -2.5360 0.6030 0.2660 C.ar 1 UNK 0.0421 8 N 1.6370 0.1680 -0.3150 N.pl3 1 UNK -0.3731 9 C6 2.3660 1.1030 0.6460 C.3 1 UNK 0.0927 10 C7 1.9690 0.5120 -1.7640 C.3 1 UNK 0.0927 11 H 1.9800 -0.8590 -0.1190 H 1 UNK 0.1278 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 10 1 10 8 11 1 11 8 9 1 @MOLECULE FDBF02267_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.3004 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.1290 3 C1 -0.7160 2.7300 -1.0690 C.3 1 UNK 0.0603 4 C2 -1.5770 3.3840 -2.1380 C.3 1 UNK 0.0079 5 H -0.3870 0.5850 -0.4250 H 1 UNK 0.1033 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 1 @MOLECULE FDBF02267_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6460 0.7680 -2.4420 O.2 1 UNK -0.2883 2 C -0.5310 1.2300 -1.3030 C.2 1 UNK 0.2070 3 C1 0.4020 1.1110 1.0980 C.3 1 UNK -0.0181 4 C2 -0.3240 0.3060 -0.0450 C.3 1 UNK 0.0677 5 H 1.4080 1.5030 0.8850 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 4 1 3 3 4 1 4 3 5 1 @MOLECULE FDBF02267_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4570 -1.0810 -1.2220 C.3 1 UNK 0.0677 2 C1 -1.9700 -0.7370 -1.3480 C.3 1 UNK -0.0181 3 O -4.0520 1.2290 -1.5920 O.2 1 UNK -0.2883 4 C2 -4.3520 0.1440 -1.0990 C.2 1 UNK 0.2070 5 H -1.5820 -0.2270 -0.4540 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 3 4 2 @MOLECULE FDBF02267_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2900 -0.5290 0.8330 C.3 1 UNK 0.0428 2 C1 2.4240 -1.5420 0.9330 C.3 1 UNK 0.0036 3 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2887 4 C2 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.2027 5 H 1.5030 0.1830 0.0220 H 1 UNK 0.0395 @BOND 1 1 5 1 2 1 4 1 3 1 2 1 4 3 4 2 @MOLECULE FDBF02267_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9340 -2.1700 1.3870 O.2 1 UNK -0.3004 2 C 0.6360 -1.3460 0.5200 C.2 1 UNK 0.1286 3 C1 -0.6780 -1.4640 -0.2900 C.3 1 UNK 0.0537 4 C2 -0.2840 -1.8270 -1.7390 C.3 1 UNK 0.0074 5 C3 -1.4700 -2.6810 0.2600 C.3 1 UNK 0.0074 6 H 1.3600 -0.5380 0.3360 H 1 UNK 0.1033 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF02267_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9340 -2.1700 1.3870 O.2 1 UNK -0.2887 2 C 0.6360 -1.3460 0.5200 C.2 1 UNK 0.2026 3 C1 -0.6780 -1.4640 -0.2900 C.3 1 UNK 0.0396 4 C2 -0.2840 -1.8270 -1.7390 C.3 1 UNK 0.0035 5 C3 -1.4700 -2.6810 0.2600 C.3 1 UNK 0.0035 6 H -1.3280 -0.5830 -0.1870 H 1 UNK 0.0394 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 3 6 1 5 3 5 1 @MOLECULE FDBF02267_H_7 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5550 -3.3130 -0.8130 C.2 1 UNK 0.2027 2 O -0.4360 -2.9750 -1.9800 O.2 1 UNK -0.2887 3 C1 -0.8490 -1.8350 1.1680 C.3 1 UNK 0.0036 4 C2 0.1700 -2.5650 0.2730 C.3 1 UNK 0.0428 5 H 0.8860 -1.8400 -0.1410 H 1 UNK 0.0395 @BOND 1 1 2 2 2 1 4 1 3 3 4 1 4 4 5 1 @MOLECULE FDBF02267_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3560 -0.4420 -0.6080 C.3 1 UNK -0.0186 2 C1 -0.9340 -1.5520 0.3650 C.3 1 UNK 0.0607 3 C2 -1.8780 -2.7580 0.3080 C.3 1 UNK 0.0079 4 O 0.7260 -3.1590 -0.3230 O.2 1 UNK -0.2883 5 C3 0.4870 -2.0030 0.0240 C.2 1 UNK 0.2066 6 H -2.3840 -0.1000 -0.4170 H 1 UNK 0.0317 @BOND 1 1 6 1 2 1 2 1 3 2 5 1 4 2 3 1 5 4 5 2 @MOLECULE FDBF02268_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9340 -2.1700 1.3870 O.2 1 UNK -0.2956 2 C 0.6360 -1.3460 0.5200 C.2 1 UNK 0.1529 3 N 3.5370 0.5190 -0.9150 N.ar 1 UNK -0.2422 4 C1 2.6160 -0.4330 -0.6430 C.ar 1 UNK 0.1014 5 C2 1.6160 -0.2530 0.2710 C.ar 1 UNK 0.0500 6 C3 1.5070 0.9280 0.9620 C.ar 1 UNK 0.0057 7 C4 2.4360 1.9310 0.7090 C.ar 1 UNK 0.0208 8 C5 3.4230 1.6790 -0.2310 C.ar 1 UNK 0.0989 9 H -0.2970 -1.4300 -0.0560 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 9 1 3 2 5 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02269_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.7090 1.5780 -1.1980 N.ar 1 UNK -0.2426 2 C -1.9160 0.4840 -1.2550 C.ar 1 UNK 0.0949 3 C1 -1.5850 -0.2330 -0.1470 C.ar 1 UNK 0.0026 4 C2 -2.0420 0.1190 1.0920 C.ar 1 UNK -0.0008 5 C3 -2.8600 1.2390 1.1910 C.ar 1 UNK 0.0204 6 C4 -3.1610 1.9280 0.0270 C.ar 1 UNK 0.0989 7 O 0.9340 -2.1700 1.3870 O.2 1 UNK -0.3001 8 C5 0.6360 -1.3460 0.5200 C.2 1 UNK 0.1320 9 C6 -0.6780 -1.4640 -0.2900 C.3 1 UNK 0.0681 10 C7 -0.2840 -1.8270 -1.7390 C.3 1 UNK 0.0115 11 C8 -1.4700 -2.6810 0.2600 C.3 1 UNK 0.0115 12 H 1.3600 -0.5380 0.3360 H 1 UNK 0.1036 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 1 10 8 12 1 11 9 10 1 12 9 11 1 @MOLECULE FDBF02270_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9340 -2.1700 1.3870 O.2 1 UNK -0.2916 2 C 0.6360 -1.3460 0.5200 C.2 1 UNK 0.1701 3 C1 -0.6780 -1.4640 -0.2900 C.3 1 UNK 0.0368 4 C2 -0.2840 -1.8270 -1.7390 C.3 1 UNK 0.0034 5 C3 -1.4700 -2.6810 0.2600 C.3 1 UNK 0.0034 6 N 3.5370 0.5190 -0.9150 N.ar 1 UNK -0.2422 7 C4 2.6160 -0.4330 -0.6430 C.ar 1 UNK 0.1017 8 C5 1.6160 -0.2530 0.2710 C.ar 1 UNK 0.0535 9 C6 1.5070 0.9280 0.9620 C.ar 1 UNK 0.0060 10 C7 2.4360 1.9310 0.7090 C.ar 1 UNK 0.0208 11 C8 3.4230 1.6790 -0.2310 C.ar 1 UNK 0.0989 12 H -1.3280 -0.5830 -0.1870 H 1 UNK 0.0393 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 4 1 5 3 12 1 6 3 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02271_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4230 -1.3900 -1.7050 N.3 1 UNK -0.2424 2 C -2.8880 -1.3830 -1.5650 C.3 1 UNK 0.0907 3 C1 -3.5220 -1.7650 -2.9130 C.3 1 UNK 0.0233 4 C2 -3.3990 -0.0750 -1.0460 C.ar 1 UNK -0.0068 5 C3 -4.0890 0.0240 0.1740 C.ar 1 UNK -0.0027 6 C4 -4.5460 1.2900 0.6100 C.ar 1 UNK -0.0003 7 C5 -4.3000 2.4210 -0.1860 C.ar 1 UNK -0.0000 8 C6 -3.6130 2.3040 -1.3950 C.ar 1 UNK -0.0003 9 C7 -3.1630 1.0590 -1.8240 C.ar 1 UNK -0.0029 10 C8 -5.2370 1.3890 1.8290 C.ar 1 UNK -0.0000 11 C9 -5.4730 0.2560 2.6070 C.ar 1 UNK -0.0000 12 C10 -5.0230 -0.9900 2.1780 C.ar 1 UNK -0.0000 13 C11 -4.3360 -1.1070 0.9700 C.ar 1 UNK -0.0003 14 H -0.9440 -1.2000 -0.7330 H 1 UNK 0.1417 @BOND 1 1 2 1 2 1 14 1 3 2 3 1 4 2 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 13 ar 9 6 7 ar 10 6 10 ar 11 7 8 ar 12 8 9 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02272_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0822 2 C 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0578 3 C1 2.7960 0.5870 -1.4560 C.ar 1 UNK 0.0154 4 C2 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0498 5 C3 3.4370 -0.9360 0.3070 C.ar 1 UNK -0.0405 6 C4 3.8980 -1.8450 -0.6450 C.ar 1 UNK -0.0073 7 C5 3.8080 -1.5380 -2.0030 C.ar 1 UNK 0.0108 8 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2667 9 C6 2.3990 1.2420 0.8800 C.2 1 UNK 0.2836 10 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.0837 11 H 3.5150 -1.1930 1.3740 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 5 11 1 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF02272_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0822 2 C 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0578 3 C1 2.7960 0.5870 -1.4560 C.ar 1 UNK 0.0160 4 C2 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0556 5 C3 3.4370 -0.9360 0.3070 C.ar 1 UNK 0.0046 6 C4 3.8980 -1.8450 -0.6450 C.ar 1 UNK 0.0010 7 C5 3.8080 -1.5380 -2.0030 C.ar 1 UNK 0.0114 8 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2686 9 C6 2.3990 1.2420 0.8800 C.2 1 UNK 0.2614 10 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.2301 11 H 2.1600 3.3970 1.1770 H 1 UNK 0.1731 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 am 11 10 11 1 @MOLECULE FDBF02273_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0822 2 C 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0580 3 C1 2.7960 0.5870 -1.4560 C.ar 1 UNK 0.0190 4 C2 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0895 5 C3 3.4370 -0.9360 0.3070 C.ar 1 UNK 0.1431 6 C4 3.8980 -1.8450 -0.6450 C.ar 1 UNK 0.0379 7 C5 3.8080 -1.5380 -2.0030 C.ar 1 UNK 0.0145 8 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2685 9 C6 2.3990 1.2420 0.8800 C.2 1 UNK 0.2643 10 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.2300 11 O1 3.5340 -1.2550 1.6290 O.3 1 UNK -0.4713 12 C7 4.7310 -0.8700 2.3010 C.3 1 UNK 0.2525 13 H 2.1600 3.3970 1.1770 H 1 UNK 0.1731 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 5 11 1 9 6 7 ar 10 8 9 2 11 9 10 am 12 10 13 1 13 11 12 1 @MOLECULE FDBF02274_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0620 3.6480 1.3810 C.3 1 UNK 0.0899 2 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0822 3 C1 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0578 4 C2 2.7960 0.5870 -1.4560 C.ar 1 UNK 0.0160 5 C3 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0559 6 C4 3.4370 -0.9360 0.3070 C.ar 1 UNK 0.0046 7 C5 3.8980 -1.8450 -0.6450 C.ar 1 UNK 0.0010 8 C6 3.8080 -1.5380 -2.0030 C.ar 1 UNK 0.0114 9 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2684 10 C7 2.3990 1.2420 0.8800 C.2 1 UNK 0.2645 11 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.2063 12 H 1.2570 4.2550 0.9390 H 1 UNK 0.0558 @BOND 1 1 11 1 2 1 12 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF02274_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0620 3.6480 1.3810 C.3 1 UNK 0.1388 2 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0822 3 C1 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0578 4 C2 2.7960 0.5870 -1.4560 C.ar 1 UNK 0.0153 5 C3 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0482 6 C4 3.4370 -0.9360 0.3070 C.ar 1 UNK -0.0406 7 C5 3.8980 -1.8450 -0.6450 C.ar 1 UNK -0.0073 8 C6 3.8080 -1.5380 -2.0030 C.ar 1 UNK 0.0108 9 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2684 10 C7 2.3990 1.2420 0.8800 C.2 1 UNK 0.2643 11 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.1998 12 H 3.5150 -1.1930 1.3740 H 1 UNK 0.0631 @BOND 1 1 11 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 6 12 1 10 7 8 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF02274_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7800 3.2360 -0.2010 C.3 1 UNK 0.0899 2 C1 -6.1000 3.2780 -0.1250 C.2 1 UNK 0.2653 3 N -5.0260 3.9850 -0.1170 N.am 1 UNK -0.2063 4 O -6.2070 1.9380 -0.2150 O.2 1 UNK -0.2683 5 C2 -9.9580 5.2790 0.0180 C.ar 1 UNK 0.0123 6 C3 -9.8730 3.8860 -0.0210 C.ar 1 UNK 0.0579 7 C4 -8.6210 3.2660 -0.0520 C.ar 1 UNK 0.0168 8 C5 -7.4310 4.0090 -0.0270 C.ar 1 UNK 0.0664 9 C6 -7.5340 5.4040 0.0880 C.ar 1 UNK 0.0621 10 C7 -8.7850 6.0300 0.0740 C.ar 1 UNK 0.0124 11 Cl -6.1290 6.4330 0.2660 Cl 1 UNK -0.0821 12 Cl1 -11.3370 2.9250 -0.0300 Cl 1 UNK -0.0822 13 H -2.9250 3.9260 -0.1490 H 1 UNK 0.0558 @BOND 1 1 13 1 2 1 3 1 3 2 4 2 4 2 3 am 5 2 8 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 6 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 11 1 @MOLECULE FDBF02275_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0620 3.6480 1.3810 C.3 1 UNK 0.0899 2 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0822 3 C1 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0580 4 C2 2.7960 0.5870 -1.4560 C.ar 1 UNK 0.0190 5 C3 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0897 6 C4 3.4370 -0.9360 0.3070 C.ar 1 UNK 0.1431 7 C5 3.8980 -1.8450 -0.6450 C.ar 1 UNK 0.0379 8 C6 3.8080 -1.5380 -2.0030 C.ar 1 UNK 0.0145 9 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2683 10 C7 2.3990 1.2420 0.8800 C.2 1 UNK 0.2675 11 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.2062 12 O1 3.5340 -1.2550 1.6290 O.3 1 UNK -0.4713 13 C8 4.7310 -0.8700 2.3010 C.3 1 UNK 0.2525 14 H 1.2570 4.2550 0.9390 H 1 UNK 0.0558 @BOND 1 1 11 1 2 1 14 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 6 12 1 11 7 8 ar 12 9 10 2 13 10 11 am 14 12 13 1 @MOLECULE FDBF02276_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9400 4.4940 0.7650 C.3 1 UNK -0.0029 2 C1 2.0620 3.6480 1.3810 C.3 1 UNK 0.1110 3 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0822 4 C2 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0578 5 C3 2.7960 0.5870 -1.4560 C.ar 1 UNK 0.0160 6 C4 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0559 7 C5 3.4370 -0.9360 0.3070 C.ar 1 UNK 0.0046 8 C6 3.8980 -1.8450 -0.6450 C.ar 1 UNK 0.0010 9 C7 3.8080 -1.5380 -2.0030 C.ar 1 UNK 0.0114 10 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2684 11 C8 2.3990 1.2420 0.8800 C.2 1 UNK 0.2648 12 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.2020 13 H 0.0240 3.9220 0.5530 H 1 UNK 0.0330 @BOND 1 1 13 1 2 1 2 1 3 2 12 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 10 11 2 13 11 12 am @MOLECULE FDBF02276_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9400 4.4940 0.7650 C.3 1 UNK 0.0253 2 C1 2.0620 3.6480 1.3810 C.3 1 UNK 0.1155 3 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0822 4 C2 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0578 5 C3 2.7960 0.5870 -1.4560 C.ar 1 UNK 0.0153 6 C4 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0481 7 C5 3.4370 -0.9360 0.3070 C.ar 1 UNK -0.0406 8 C6 3.8980 -1.8450 -0.6450 C.ar 1 UNK -0.0073 9 C7 3.8080 -1.5380 -2.0030 C.ar 1 UNK 0.0108 10 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2684 11 C8 2.3990 1.2420 0.8800 C.2 1 UNK 0.2642 12 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.2017 13 H 3.5150 -1.1930 1.3740 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 12 1 3 3 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 11 1 9 7 8 ar 10 7 13 1 11 8 9 ar 12 10 11 2 13 11 12 am @MOLECULE FDBF02277_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9400 4.4940 0.7650 C.3 1 UNK -0.0029 2 C1 2.0620 3.6480 1.3810 C.3 1 UNK 0.1110 3 Cl 3.1470 0.0560 -4.0840 Cl 1 UNK -0.0822 4 C2 3.2580 -0.3220 -2.4080 C.ar 1 UNK 0.0580 5 C3 2.7960 0.5870 -1.4560 C.ar 1 UNK 0.0190 6 C4 2.8960 0.2600 -0.1180 C.ar 1 UNK 0.0898 7 C5 3.4370 -0.9360 0.3070 C.ar 1 UNK 0.1431 8 C6 3.8980 -1.8450 -0.6450 C.ar 1 UNK 0.0379 9 C7 3.8080 -1.5380 -2.0030 C.ar 1 UNK 0.0145 10 O 1.9730 0.8380 1.9590 O.2 1 UNK -0.2683 11 C8 2.3990 1.2420 0.8800 C.2 1 UNK 0.2677 12 N 2.4790 2.5800 0.5140 N.am 1 UNK -0.2019 13 O1 3.5340 -1.2550 1.6290 O.3 1 UNK -0.4713 14 C9 4.7310 -0.8700 2.3010 C.3 1 UNK 0.2525 15 H 0.0240 3.9220 0.5530 H 1 UNK 0.0330 @BOND 1 1 15 1 2 1 2 1 3 2 12 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 7 13 1 12 8 9 ar 13 10 11 2 14 11 12 am 15 13 14 1 @MOLECULE FDBF02279_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4430 -3.2050 0.5930 C.3 1 UNK -0.0029 2 C1 1.8320 -3.8420 0.4930 C.3 1 UNK -0.0028 3 C2 -0.0750 -3.2680 2.0330 C.3 1 UNK -0.0028 4 N -1.9520 -3.5450 -0.0930 N.3 1 UNK -0.2169 5 C3 -2.8260 -4.5430 -0.7120 C.3 1 UNK 0.1074 6 C4 -0.5550 -3.8230 -0.4030 C.3 1 UNK 0.0847 7 H 0.5410 -2.1440 0.3170 H 1 UNK 0.0332 @BOND 1 1 6 1 2 1 7 1 3 1 2 1 4 1 3 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02279_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3210 -2.2000 -0.5390 C.3 1 UNK 0.0460 2 C1 0.4430 -3.2050 0.5930 C.3 1 UNK 0.0160 3 C2 1.8320 -3.8420 0.4930 C.3 1 UNK 0.0014 4 C3 -0.0750 -3.2680 2.0330 C.3 1 UNK 0.0014 5 N -1.9520 -3.5450 -0.0930 N.3 1 UNK -0.2755 6 C4 -2.8260 -4.5430 -0.7120 C.3 1 UNK 0.0894 7 C5 -0.5550 -3.8230 -0.4030 C.3 1 UNK 0.0718 8 H -3.2130 -1.8520 0.0030 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 8 1 3 2 7 1 4 2 3 1 5 2 4 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF02279_H_12 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3210 -2.2000 -0.5390 C.3 1 UNK 0.0897 2 C1 0.4430 -3.2050 0.5930 C.3 1 UNK -0.0043 3 C2 1.8320 -3.8420 0.4930 C.3 1 UNK -0.0029 4 C3 -0.0750 -3.2680 2.0330 C.3 1 UNK -0.0029 5 N -1.9520 -3.5450 -0.0930 N.3 1 UNK -0.2706 6 C4 -2.8260 -4.5430 -0.7120 C.3 1 UNK 0.0897 7 C5 -0.5550 -3.8230 -0.4030 C.3 1 UNK 0.0681 8 H 0.5410 -2.1440 0.3170 H 1 UNK 0.0332 @BOND 1 1 5 1 2 2 7 1 3 2 8 1 4 2 3 1 5 2 4 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF02279_H_13 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0130 -0.2970 -0.2280 C.3 1 UNK 0.0015 2 C1 -3.5640 -1.7150 0.2160 C.3 1 UNK 0.0173 3 C2 -2.3210 -2.2000 -0.5390 C.3 1 UNK 0.0719 4 N -1.9520 -3.5450 -0.0930 N.3 1 UNK -0.2755 5 C3 -2.8260 -4.5430 -0.7120 C.3 1 UNK 0.0894 6 C4 -0.5550 -3.8230 -0.4030 C.3 1 UNK 0.0460 7 H 0.1580 -3.3810 0.3090 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 6 7 1 @MOLECULE FDBF02279_H_14 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0080 -2.1780 -0.8750 C.3 1 UNK 0.0679 2 N 0.7180 -3.5940 -1.0930 N.3 1 UNK -0.2706 3 C1 1.5680 -4.1330 -2.1540 C.3 1 UNK 0.0897 4 C2 -0.6940 -3.7820 -1.4240 C.3 1 UNK 0.0897 5 C3 0.0830 -1.5280 0.1910 C.3 1 UNK -0.0064 6 C4 0.2940 -2.2150 1.5550 C.3 1 UNK -0.0031 7 H 0.2280 -0.4390 0.2360 H 1 UNK 0.0329 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 1 5 5 7 1 6 5 6 1 @MOLECULE FDBF02279_H_15 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3800 -3.2140 -0.7030 N.3 1 UNK -0.2165 2 C 0.9820 -4.5410 -0.8470 C.3 1 UNK 0.1075 3 C1 -0.6590 -3.0100 -1.7040 C.3 1 UNK 0.0884 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0249 5 C3 -1.6370 -1.9030 -1.2980 C.3 1 UNK 0.0143 6 H -3.1080 -1.4590 0.3370 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 2 1 3 3 5 1 4 4 5 1 5 4 6 1 @MOLECULE FDBF02279_H_16 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3800 -3.2140 -0.7030 N.3 1 UNK -0.2703 2 C 0.9820 -4.5410 -0.8470 C.3 1 UNK 0.0897 3 C1 -0.6590 -3.0100 -1.7040 C.3 1 UNK 0.0718 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0250 5 C3 -1.6370 -1.9030 -1.2980 C.3 1 UNK 0.0128 6 C4 1.4090 -2.1770 -0.8080 C.3 1 UNK 0.0897 7 H -3.1080 -1.4590 0.3370 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 2 1 3 1 6 1 4 3 5 1 5 4 5 1 6 4 7 1 @MOLECULE FDBF02279_H_17 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.2963 2 C 1.1600 0.6860 0.5400 C.3 1 UNK 0.0859 3 C1 3.1080 2.1910 0.4770 C.3 1 UNK 0.0685 4 C2 2.4030 3.4670 0.9520 C.3 1 UNK 0.0158 5 C3 2.9280 4.7130 0.2370 C.3 1 UNK 0.0014 6 C4 2.4810 3.6440 2.4690 C.3 1 UNK 0.0014 7 H 3.1760 0.1200 1.2800 H 1 UNK 0.1233 @BOND 1 1 3 1 2 1 2 1 3 1 7 1 4 3 4 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02279_H_18 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2930 0.9630 -1.6330 C.3 1 UNK -0.0250 2 C1 1.6680 1.3620 -1.0680 C.3 1 UNK 0.0118 3 C2 2.3880 2.3430 -2.0000 C.3 1 UNK 0.0011 4 N 2.9300 2.2070 0.9020 N.3 1 UNK -0.2703 5 C3 3.7040 0.9680 0.9900 C.3 1 UNK 0.0897 6 C4 2.8300 2.8380 2.2190 C.3 1 UNK 0.0897 7 C5 1.6030 1.9460 0.3560 C.3 1 UNK 0.0718 8 H -0.2210 0.2360 -0.9870 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 7 1 5 4 7 1 6 4 5 1 7 4 6 1 @MOLECULE FDBF02279_H_19 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4690 1.6150 -0.6040 C.3 1 UNK -0.0250 2 C1 -1.9190 1.6010 -0.1190 C.3 1 UNK 0.0128 3 N -4.3250 1.6260 -0.7580 N.3 1 UNK -0.2703 4 C2 -4.5210 2.9420 0.0060 C.3 1 UNK 0.0897 5 C3 -5.2830 1.6190 -1.9560 C.3 1 UNK 0.0897 6 C4 -2.8880 1.5910 -1.2920 C.3 1 UNK 0.0718 7 H 0.2360 1.6480 0.2400 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 2 6 1 4 3 5 1 5 3 6 1 6 3 4 1 @MOLECULE FDBF02279_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6570 0.4520 -0.0400 C.3 1 UNK 0.0143 2 C1 -0.6270 -0.3840 -0.0370 C.3 1 UNK -0.0249 3 N 3.1080 0.3680 -0.0220 N.3 1 UNK -0.2165 4 C2 4.2960 -0.4740 0.0000 C.3 1 UNK 0.1075 5 C3 1.8960 -0.4430 -0.0280 C.3 1 UNK 0.0884 6 H -1.5450 0.2210 -0.0260 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 2 6 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF02279_H_20 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4690 1.6150 -0.6040 C.3 1 UNK -0.0022 2 C1 -1.9190 1.6010 -0.1190 C.3 1 UNK -0.0228 3 N -4.3250 1.6260 -0.7580 N.4 1 UNK 0.3841 4 C2 -4.5210 2.9420 0.0060 C.3 1 UNK -0.1008 5 C3 -5.2830 1.6190 -1.9560 C.3 1 UNK -0.1008 6 C4 -2.8880 1.5910 -1.2920 C.3 1 UNK -0.0776 7 H -4.5170 0.7630 -0.1020 H 1 UNK -0.0799 @BOND 1 1 2 1 2 2 6 1 3 3 5 1 4 3 6 1 5 3 7 1 6 3 4 1 @MOLECULE FDBF02279_H_21 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.9620 0.2230 0.0390 N.4 1 UNK 0.3855 2 C 1.9460 0.2230 1.5610 C.3 1 UNK -0.0960 3 C1 3.4000 0.1440 -0.4530 C.3 1 UNK -0.0960 4 C2 1.3200 1.5040 -0.4740 C.3 1 UNK -0.0960 5 C3 -0.2520 -0.9640 0.0420 C.3 1 UNK -0.0428 6 C4 -1.1020 -2.1290 -0.4490 C.3 1 UNK -0.0067 7 C5 1.1820 -0.9770 -0.4770 C.3 1 UNK -0.0775 8 H -0.7270 -0.0150 -0.2470 H 1 UNK 0.0295 @BOND 1 1 7 1 2 1 4 1 3 1 3 1 4 1 2 1 5 5 7 1 6 5 6 1 7 5 8 1 @MOLECULE FDBF02279_H_22 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK -0.0031 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0845 3 C2 1.2630 -1.1340 0.5510 C.3 1 UNK 0.1074 4 C3 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0050 5 N 0.8190 0.2210 0.2200 N.3 1 UNK -0.2169 6 H -2.2210 1.2010 -0.8940 H 1 UNK 0.0330 @BOND 1 1 4 1 2 2 4 1 3 2 5 1 4 3 5 1 5 4 6 1 @MOLECULE FDBF02279_H_23 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7030 0.7780 -0.0010 C.3 1 UNK -0.0736 2 N -6.9480 -0.0230 0.0480 N.4 1 UNK 0.3857 3 C1 -7.0680 -0.9250 -1.1900 C.3 1 UNK -0.0960 4 C2 -6.9730 -0.9200 1.2940 C.3 1 UNK -0.0960 5 C3 -8.1840 0.8880 0.0930 C.3 1 UNK -0.0960 6 C4 -3.1550 0.6360 -0.0620 C.3 1 UNK -0.0285 7 C5 -4.4810 -0.1310 -0.0600 C.3 1 UNK -0.0268 8 H -2.2740 -0.0210 -0.1130 H 1 UNK 0.0312 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 5 1 5 2 4 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF02279_H_24 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4000 0.4480 -0.7480 C.3 1 UNK 0.0630 2 N -2.7200 0.8500 -1.2860 N.3 1 UNK -0.2226 3 C1 -3.0790 2.2410 -0.9060 C.3 1 UNK 0.0883 4 C2 -2.2160 3.2730 -1.6430 C.3 1 UNK 0.0174 5 C3 -2.3660 3.1770 -3.1620 C.3 1 UNK 0.0015 6 C4 -2.4910 4.6990 -1.1630 C.3 1 UNK 0.0015 7 H -0.7860 0.0150 -1.5510 H 1 UNK 0.0510 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02279_H_25 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4610 -0.9200 -1.6730 C.3 1 UNK -0.0250 2 C1 -0.6120 -2.5810 0.2950 C.3 1 UNK 0.0718 3 N 0.0630 -3.6720 0.9900 N.3 1 UNK -0.2703 4 C2 -0.6600 -4.0290 2.2120 C.3 1 UNK 0.0897 5 C3 1.4440 -3.3050 1.3060 C.3 1 UNK 0.0897 6 C4 0.1370 -2.1600 -0.9840 C.3 1 UNK 0.0118 7 C5 0.2200 -3.3450 -1.9520 C.3 1 UNK 0.0011 8 H -0.5530 -0.0710 -0.9810 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 8 1 3 2 6 1 4 2 3 1 5 3 5 1 6 3 4 1 7 6 7 1 @MOLECULE FDBF02279_H_26 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK 0.0143 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK -0.0249 3 N 2.9730 -0.2160 0.3700 N.3 1 UNK -0.2165 4 C2 2.8910 -0.1440 1.9000 C.3 1 UNK 0.1075 5 C3 1.7370 0.3280 -0.2500 C.3 1 UNK 0.0884 6 H -1.6590 -0.7260 -0.0020 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 2 6 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF02279_H_27 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK 0.0171 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK 0.0015 3 N 2.9730 -0.2160 0.3700 N.3 1 UNK -0.2963 4 C2 2.8910 -0.1440 1.9000 C.3 1 UNK 0.0859 5 C3 1.7370 0.3280 -0.2500 C.3 1 UNK 0.0686 6 H 3.8550 0.3550 0.0460 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 5 1 3 3 5 1 4 3 6 1 5 3 4 1 @MOLECULE FDBF02279_H_28 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK 0.0171 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK 0.0015 3 N 2.9730 -0.2160 0.3700 N.3 1 UNK -0.2963 4 C2 2.8910 -0.1440 1.9000 C.3 1 UNK 0.0859 5 C3 1.7370 0.3280 -0.2500 C.3 1 UNK 0.0686 6 H 3.1220 -1.2680 0.0840 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 5 1 3 3 5 1 4 3 6 1 5 3 4 1 @MOLECULE FDBF02279_H_29 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2850 -1.6160 -0.0130 N.3 1 UNK -0.2753 2 C 4.5570 -1.5200 -1.4420 C.3 1 UNK 0.0894 3 C1 5.3850 -1.0640 0.7670 C.3 1 UNK 0.0894 4 C2 3.0320 -0.9040 0.3090 C.3 1 UNK 0.0354 5 C3 2.7300 -1.1450 1.8180 C.3 1 UNK 0.0116 6 C4 2.6380 -2.6120 2.2350 C.3 1 UNK 0.0011 7 H 3.0820 0.1730 0.0920 H 1 UNK 0.0484 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 7 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF02279_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.5890 -2.2440 -0.2850 N.3 1 UNK -0.2703 2 C -4.5660 -2.6710 1.1150 C.3 1 UNK 0.0897 3 C1 -5.4390 -3.1360 -1.0740 C.3 1 UNK 0.0897 4 C2 -0.9380 -1.2120 -0.5660 C.3 1 UNK -0.0250 5 C3 -2.3640 -1.2500 -0.0200 C.3 1 UNK 0.0128 6 C4 -3.2380 -2.2040 -0.8320 C.3 1 UNK 0.0718 7 H -0.3110 -0.5070 -0.0010 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 4 5 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF02279_H_30 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6520 3.1180 -1.2940 C.3 1 UNK 0.0847 2 N 0.3920 2.1270 -1.2760 N.3 1 UNK -0.2169 3 C1 0.5430 1.6380 -2.4390 C.3 1 UNK 0.1074 4 C2 -0.0790 4.5240 -1.0300 C.3 1 UNK -0.0029 5 C3 -1.2280 5.5430 -1.1530 C.3 1 UNK -0.0028 6 C4 0.4950 4.5750 0.3990 C.3 1 UNK -0.0028 7 H 0.7040 4.7250 -1.7760 H 1 UNK 0.0332 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02279_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.9390 -14.8430 0.2640 C.3 1 UNK 0.0883 2 N 17.4770 -15.4580 1.5180 N.3 1 UNK -0.2226 3 C1 16.3760 -16.3910 1.2390 C.3 1 UNK 0.0630 4 C2 20.3470 -15.5260 0.4760 C.3 1 UNK 0.0015 5 C3 19.0610 -15.6980 -0.3530 C.3 1 UNK 0.0188 6 H 15.4750 -15.8200 0.9730 H 1 UNK 0.0510 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF02279_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0980 1.7820 0.8200 C.3 1 UNK 0.0171 2 C1 4.1530 3.2840 1.0580 C.3 1 UNK 0.0015 3 C2 2.6780 1.3220 0.5010 C.3 1 UNK 0.0686 4 C3 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0859 5 N 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2963 6 H 1.6250 -0.4640 0.0660 H 1 UNK 0.1233 @BOND 1 1 3 1 2 1 2 1 3 3 5 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF02279_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5850 -2.0260 -0.9440 C.3 1 UNK 0.0188 2 C1 4.5520 -2.4500 -2.0390 C.3 1 UNK 0.0015 3 C2 2.6780 1.3220 0.5010 C.3 1 UNK 0.0630 4 C3 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0883 5 N 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2226 6 H 3.7010 1.6540 0.7310 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 4 1 3 3 5 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF02279_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5850 -2.0260 -0.9440 C.3 1 UNK 0.0171 2 C1 4.5520 -2.4500 -2.0390 C.3 1 UNK 0.0015 3 C2 2.6780 1.3220 0.5010 C.3 1 UNK 0.0859 4 C3 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0686 5 N 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2963 6 H 1.6250 -0.4640 0.0660 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 4 1 3 3 5 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF02279_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0980 1.7820 0.8200 C.3 1 UNK 0.0173 2 C1 4.1530 3.2840 1.0580 C.3 1 UNK 0.0015 3 C2 2.6780 1.3220 0.5010 C.3 1 UNK 0.0719 4 C3 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0460 5 C4 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0894 6 N 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2755 7 H 3.5810 -1.6020 -0.8970 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 2 1 3 3 6 1 4 4 7 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF02279_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0980 1.7820 0.8200 C.3 1 UNK 0.0173 2 C1 4.1530 3.2840 1.0580 C.3 1 UNK 0.0015 3 C2 2.6780 1.3220 0.5010 C.3 1 UNK 0.0719 4 C3 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0894 5 C4 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0460 6 N 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2755 7 H 0.5930 -0.3350 0.8050 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 2 1 3 3 6 1 4 4 6 1 5 5 6 1 6 5 7 1 @MOLECULE FDBF02279_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1640 -0.7230 1.0920 C.3 1 UNK 0.0131 2 C1 3.1040 -2.0440 0.3350 C.3 1 UNK 0.0011 3 N 1.7800 0.5230 -0.5440 N.3 1 UNK -0.2222 4 C2 3.0500 0.5160 0.1830 C.3 1 UNK 0.0510 5 C3 0.6580 0.5290 0.3810 C.3 1 UNK 0.1070 6 H 3.8730 0.5520 -0.5460 H 1 UNK 0.0499 @BOND 1 1 4 1 2 1 2 1 3 3 4 1 4 3 5 1 5 4 6 1 @MOLECULE FDBF02280_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4910 -1.7740 -0.0020 O.3 1 UNK -0.3513 2 C -1.5710 -0.5020 0.6680 C.3 1 UNK 0.1746 3 C1 -0.2570 0.2100 0.4180 C.3 1 UNK 0.1434 4 O1 -0.4260 0.9850 -0.7820 O.3 1 UNK -0.3511 5 C2 -1.8050 0.9420 -1.1840 C.3 1 UNK 0.1775 6 C3 -2.5850 0.3870 -0.0090 C.3 1 UNK 0.2106 7 O2 -2.9370 1.4620 0.8540 O.3 1 UNK -0.2177 8 C4 0.7000 -0.9390 0.2090 C.3 1 UNK 0.0372 9 C5 -0.1630 -1.9430 -0.5210 C.3 1 UNK 0.1405 10 H 1.5950 -0.6650 -0.3680 H 1 UNK 0.0365 @BOND 1 1 9 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 1 11 8 10 1 @MOLECULE FDBF02281_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9810 -3.7070 0.2090 C.3 1 UNK -0.0261 2 C1 -0.3500 -2.3850 -2.4430 C.2 1 UNK -0.0439 3 C2 0.9660 -2.1030 -2.3750 C.2 1 UNK -0.0091 4 C3 -1.4270 -1.3640 -2.6880 C.3 1 UNK 0.0264 5 C4 -0.8280 -3.8180 -2.3100 C.3 1 UNK 0.0217 6 C5 -1.7320 -4.0230 -1.0890 C.3 1 UNK -0.0002 7 H -1.5770 -3.7960 1.1290 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 7 1 3 2 4 1 4 2 3 2 5 2 5 1 6 5 6 1 @MOLECULE FDBF02281_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9810 -3.7070 0.2090 C.3 1 UNK 0.0003 2 C1 -0.3500 -2.3850 -2.4430 C.2 1 UNK -0.0522 3 C2 0.9660 -2.1030 -2.3750 C.2 1 UNK -0.0613 4 C3 -1.4270 -1.3640 -2.6880 C.3 1 UNK 0.0257 5 C4 -0.8280 -3.8180 -2.3100 C.3 1 UNK 0.0214 6 C5 -1.7320 -4.0230 -1.0890 C.3 1 UNK 0.0043 7 H 1.4500 -1.1220 -2.4820 H 1 UNK 0.0618 @BOND 1 1 6 1 2 2 4 1 3 2 3 2 4 2 5 1 5 3 7 1 6 5 6 1 @MOLECULE FDBF02282_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9810 -3.7070 0.2090 C.3 1 UNK -0.0261 2 C1 1.6270 -0.7640 -2.5210 C.3 1 UNK 0.0300 3 C2 -0.3500 -2.3850 -2.4430 C.2 1 UNK -0.0482 4 C3 0.9660 -2.1030 -2.3750 C.2 1 UNK -0.0342 5 C4 -1.4270 -1.3640 -2.6880 C.3 1 UNK 0.0260 6 C5 -0.8280 -3.8180 -2.3100 C.3 1 UNK 0.0214 7 C6 -1.7320 -4.0230 -1.0890 C.3 1 UNK -0.0002 8 H -1.5770 -3.7960 1.1290 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 8 1 3 2 4 1 4 3 5 1 5 3 4 2 6 3 6 1 7 6 7 1 @MOLECULE FDBF02282_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9810 -3.7070 0.2090 C.3 1 UNK 0.0003 2 C1 1.6270 -0.7640 -2.5210 C.3 1 UNK -0.0008 3 C2 -0.3500 -2.3850 -2.4430 C.2 1 UNK -0.0485 4 C3 0.9660 -2.1030 -2.3750 C.2 1 UNK -0.0392 5 C4 -1.4270 -1.3640 -2.6880 C.3 1 UNK 0.0260 6 C5 -0.8280 -3.8180 -2.3100 C.3 1 UNK 0.0217 7 C6 -1.7320 -4.0230 -1.0890 C.3 1 UNK 0.0043 8 H 2.1400 -0.4540 -1.5990 H 1 UNK 0.0361 @BOND 1 1 7 1 2 2 4 1 3 2 8 1 4 3 5 1 5 3 4 2 6 3 6 1 7 6 7 1 @MOLECULE FDBF02283_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8680 1.5270 0.2670 C.2 1 UNK -0.0613 2 C1 -3.0850 1.0320 0.5650 C.2 1 UNK -0.0517 3 C2 -3.3680 0.5010 1.9460 C.3 1 UNK 0.0257 4 C3 -4.6490 -0.5200 -0.6680 C.3 1 UNK 0.1184 5 O -3.6210 -2.6460 -0.9040 O.co2 1 UNK -0.2456 6 C4 -3.5150 -1.3350 -1.2460 C.2 1 UNK 0.3652 7 O1 -2.6040 -0.8970 -1.9340 O.co2 1 UNK -0.2456 8 C5 -4.2360 0.9300 -0.4100 C.3 1 UNK 0.0332 9 H -0.9920 1.6070 0.9270 H 1 UNK 0.0618 @BOND 1 1 2 2 2 1 9 1 3 2 8 1 4 2 3 1 5 4 6 1 6 4 8 1 7 5 6 ar 8 6 7 ar @MOLECULE FDBF02284_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8680 1.5270 0.2670 C.2 1 UNK -0.0391 2 C1 -3.0850 1.0320 0.5650 C.2 1 UNK -0.0479 3 C2 -3.3680 0.5010 1.9460 C.3 1 UNK 0.0260 4 C3 -0.6700 1.6370 1.1690 C.3 1 UNK -0.0008 5 C4 -4.6490 -0.5200 -0.6680 C.3 1 UNK 0.1184 6 O -3.6210 -2.6460 -0.9040 O.co2 1 UNK -0.2456 7 C5 -3.5150 -1.3350 -1.2460 C.2 1 UNK 0.3652 8 O1 -2.6040 -0.8970 -1.9340 O.co2 1 UNK -0.2456 9 C6 -4.2360 0.9300 -0.4100 C.3 1 UNK 0.0335 10 H 0.2090 1.1160 0.7610 H 1 UNK 0.0361 @BOND 1 1 2 2 2 1 4 1 3 2 9 1 4 2 3 1 5 4 10 1 6 5 7 1 7 5 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02285_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.5350 0.8160 -1.4260 O.2 1 UNK -0.2749 2 C 9.0770 -0.1690 -0.8430 C.2 1 UNK 0.2262 3 N 7.7230 -0.3500 -0.5560 N.am 1 UNK -0.2760 4 C1 7.1800 -1.5200 0.1370 C.3 1 UNK 0.1148 5 C2 5.6900 -1.7300 -0.1320 C.3 1 UNK 0.1123 6 N1 4.9290 -0.5180 0.1830 N.pl3 1 UNK -0.3041 7 C3 5.5990 0.7770 0.0390 C.3 1 UNK 0.1123 8 C4 6.7610 0.6770 -0.9480 C.3 1 UNK 0.1148 9 C5 10.0050 -1.2740 -0.4010 C.3 1 UNK 0.0948 10 C6 3.5940 -0.5880 0.5740 C.ar 1 UNK 0.0479 11 C7 2.7840 -1.6220 0.1050 C.ar 1 UNK 0.0139 12 C8 1.4460 -1.6910 0.4950 C.ar 1 UNK -0.0071 13 C9 0.9190 -0.7260 1.3530 C.ar 1 UNK -0.0450 14 C10 1.7300 0.3080 1.8210 C.ar 1 UNK -0.0071 15 C11 3.0670 0.3770 1.4310 C.ar 1 UNK 0.0139 16 H -0.1350 -0.7810 1.6610 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 10 1 10 7 8 1 11 10 11 ar 12 10 15 ar 13 11 12 ar 14 12 13 ar 15 13 16 1 16 13 14 ar 17 14 15 ar @MOLECULE FDBF02286_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6900 0.1130 0.2760 O.3 1 UNK -0.3330 2 C -4.0210 0.5950 -0.0010 C.3 1 UNK 0.1895 3 O1 -4.4740 1.3700 1.1270 O.3 1 UNK -0.3330 4 C1 -3.3210 1.5460 1.9520 C.3 1 UNK 0.1764 5 C2 -2.5130 0.3040 1.6810 C.3 1 UNK 0.1764 6 C3 -3.9420 1.5120 -1.2210 C.3 1 UNK 0.1593 7 N -3.0270 2.6280 -1.0130 N.ar 1 UNK -0.3031 8 C4 -1.6910 2.6430 -1.2980 C.ar 1 UNK 0.0982 9 C5 -1.2670 3.8990 -0.9320 C.ar 1 UNK 0.1193 10 N1 -2.3050 4.6460 -0.4340 N.ar 1 UNK -0.2223 11 C6 -3.3500 3.8520 -0.4960 C.ar 1 UNK 0.1787 12 H -4.7090 -0.2410 -0.1940 H 1 UNK 0.0936 @BOND 1 1 2 1 2 1 5 1 3 2 6 1 4 2 12 1 5 2 3 1 6 3 4 1 7 4 5 1 8 6 7 1 9 7 8 ar 10 7 11 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02286_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6900 0.1130 0.2760 O.3 1 UNK -0.3333 2 C -4.0210 0.5950 -0.0010 C.3 1 UNK 0.2585 3 O1 -4.4740 1.3700 1.1270 O.3 1 UNK -0.3268 4 C1 -3.3210 1.5460 1.9520 C.3 1 UNK 0.1700 5 C2 -2.5130 0.3040 1.6810 C.3 1 UNK 0.1260 6 C3 -3.9420 1.5120 -1.2210 C.3 1 UNK 0.1687 7 N -3.0270 2.6280 -1.0130 N.ar 1 UNK -0.3026 8 C4 -1.6910 2.6430 -1.2980 C.ar 1 UNK 0.0982 9 C5 -1.2670 3.8990 -0.9320 C.ar 1 UNK 0.1193 10 N1 -2.3050 4.6460 -0.4340 N.ar 1 UNK -0.2223 11 C6 -3.3500 3.8520 -0.4960 C.ar 1 UNK 0.1787 12 H -1.4450 0.4030 1.9270 H 1 UNK 0.0655 @BOND 1 1 2 1 2 1 5 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 12 1 8 6 7 1 9 7 8 ar 10 7 11 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02287_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.5350 0.8160 -1.4260 O.2 1 UNK -0.2749 2 C 9.0770 -0.1690 -0.8430 C.2 1 UNK 0.2262 3 N 7.7230 -0.3500 -0.5560 N.am 1 UNK -0.2760 4 C1 7.1800 -1.5200 0.1370 C.3 1 UNK 0.1148 5 C2 5.6900 -1.7300 -0.1320 C.3 1 UNK 0.1123 6 N1 4.9290 -0.5180 0.1830 N.pl3 1 UNK -0.3041 7 C3 5.5990 0.7770 0.0390 C.3 1 UNK 0.1123 8 C4 6.7610 0.6770 -0.9480 C.3 1 UNK 0.1148 9 C5 10.0050 -1.2740 -0.4010 C.3 1 UNK 0.0948 10 O1 -0.3860 -0.7940 1.7340 O.3 1 UNK -0.5055 11 C6 3.5940 -0.5880 0.5740 C.ar 1 UNK 0.0481 12 C7 2.7840 -1.6220 0.1050 C.ar 1 UNK 0.0176 13 C8 1.4460 -1.6910 0.4950 C.ar 1 UNK 0.0379 14 C9 0.9190 -0.7260 1.3530 C.ar 1 UNK 0.1338 15 C10 1.7300 0.3080 1.8210 C.ar 1 UNK 0.0379 16 C11 3.0670 0.3770 1.4310 C.ar 1 UNK 0.0176 17 H -0.8930 0.1570 1.9540 H 1 UNK 0.2922 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 8 1 11 10 14 1 12 10 17 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02288_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.5350 0.8160 -1.4260 O.2 1 UNK -0.2749 2 C 9.0770 -0.1690 -0.8430 C.2 1 UNK 0.2262 3 N 7.7230 -0.3500 -0.5560 N.am 1 UNK -0.2760 4 C1 7.1800 -1.5200 0.1370 C.3 1 UNK 0.1148 5 C2 5.6900 -1.7300 -0.1320 C.3 1 UNK 0.1123 6 N1 4.9290 -0.5180 0.1830 N.pl3 1 UNK -0.3041 7 C3 5.5990 0.7770 0.0390 C.3 1 UNK 0.1123 8 C4 6.7610 0.6770 -0.9480 C.3 1 UNK 0.1148 9 C5 10.0050 -1.2740 -0.4010 C.3 1 UNK 0.0948 10 O1 -0.3860 -0.7940 1.7340 O.3 1 UNK -0.4799 11 C6 3.5940 -0.5880 0.5740 C.ar 1 UNK 0.0481 12 C7 2.7840 -1.6220 0.1050 C.ar 1 UNK 0.0176 13 C8 1.4460 -1.6910 0.4950 C.ar 1 UNK 0.0381 14 C9 0.9190 -0.7260 1.3530 C.ar 1 UNK 0.1382 15 C10 1.7300 0.3080 1.8210 C.ar 1 UNK 0.0381 16 C11 3.0670 0.3770 1.4310 C.ar 1 UNK 0.0176 17 C12 -1.0440 0.4400 2.0190 C.3 1 UNK 0.1805 18 H -2.1120 0.3410 1.7740 H 1 UNK 0.0811 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 8 1 11 10 14 1 12 10 17 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 17 18 1 @MOLECULE FDBF02289_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6900 0.1130 0.2760 O.3 1 UNK -0.3356 2 C -4.0210 0.5950 -0.0010 C.3 1 UNK 0.1894 3 O1 -4.4740 1.3700 1.1270 O.3 1 UNK -0.3331 4 C1 -3.3210 1.5460 1.9520 C.3 1 UNK 0.1738 5 C2 -2.5130 0.3040 1.6810 C.3 1 UNK 0.1470 6 C3 -1.0440 0.4400 2.0190 C.3 1 UNK 0.0348 7 C4 -3.9420 1.5120 -1.2210 C.3 1 UNK 0.1593 8 N -3.0270 2.6280 -1.0130 N.ar 1 UNK -0.3031 9 C5 -1.6910 2.6430 -1.2980 C.ar 1 UNK 0.0982 10 C6 -1.2670 3.8990 -0.9320 C.ar 1 UNK 0.1193 11 N1 -2.3050 4.6460 -0.4340 N.ar 1 UNK -0.2223 12 C7 -3.3500 3.8520 -0.4960 C.ar 1 UNK 0.1787 13 H -4.7090 -0.2410 -0.1940 H 1 UNK 0.0936 @BOND 1 1 2 1 2 1 5 1 3 2 7 1 4 2 13 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02289_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6900 0.1130 0.2760 O.3 1 UNK -0.3293 2 C -4.0210 0.5950 -0.0010 C.3 1 UNK 0.2588 3 O1 -4.4740 1.3700 1.1270 O.3 1 UNK -0.3265 4 C1 -3.3210 1.5460 1.9520 C.3 1 UNK 0.1739 5 C2 -2.5130 0.3040 1.6810 C.3 1 UNK 0.1432 6 C3 -1.0440 0.4400 2.0190 C.3 1 UNK 0.0060 7 C4 -3.9420 1.5120 -1.2210 C.3 1 UNK 0.1687 8 N -3.0270 2.6280 -1.0130 N.ar 1 UNK -0.3026 9 C5 -1.6910 2.6430 -1.2980 C.ar 1 UNK 0.0982 10 C6 -1.2670 3.8990 -0.9320 C.ar 1 UNK 0.1193 11 N1 -2.3050 4.6460 -0.4340 N.ar 1 UNK -0.2223 12 C7 -3.3500 3.8520 -0.4960 C.ar 1 UNK 0.1787 13 H -0.5360 -0.5110 1.7990 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 5 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 13 1 9 7 8 1 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02290_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3860 -0.7940 1.7340 O.3 1 UNK -0.3794 2 O1 -2.6900 0.1130 0.2760 O.3 1 UNK -0.3264 3 C -4.0210 0.5950 -0.0010 C.3 1 UNK 0.2589 4 O2 -4.4740 1.3700 1.1270 O.3 1 UNK -0.3264 5 C1 -3.3210 1.5460 1.9520 C.3 1 UNK 0.1769 6 C2 -2.5130 0.3040 1.6810 C.3 1 UNK 0.1765 7 C3 -1.0440 0.4400 2.0190 C.3 1 UNK 0.1693 8 C4 -3.9420 1.5120 -1.2210 C.3 1 UNK 0.1687 9 N -3.0270 2.6280 -1.0130 N.ar 1 UNK -0.3026 10 C5 -1.6910 2.6430 -1.2980 C.ar 1 UNK 0.0982 11 C6 -1.2670 3.8990 -0.9320 C.ar 1 UNK 0.1193 12 N1 -2.3050 4.6460 -0.4340 N.ar 1 UNK -0.2223 13 C7 -3.3500 3.8520 -0.4960 C.ar 1 UNK 0.1787 14 H 0.6690 -0.7390 1.4260 H 1 UNK 0.2105 @BOND 1 1 14 1 2 1 7 1 3 2 3 1 4 2 6 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 1 11 9 10 ar 12 9 13 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02290_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3860 -0.7940 1.7340 O.3 1 UNK -0.2176 2 O1 -2.6900 0.1130 0.2760 O.3 1 UNK -0.3329 3 C -4.0210 0.5950 -0.0010 C.3 1 UNK 0.1895 4 O2 -4.4740 1.3700 1.1270 O.3 1 UNK -0.3330 5 C1 -3.3210 1.5460 1.9520 C.3 1 UNK 0.1765 6 C2 -2.5130 0.3040 1.6810 C.3 1 UNK 0.1797 7 C3 -1.0440 0.4400 2.0190 C.3 1 UNK 0.2141 8 C4 -3.9420 1.5120 -1.2210 C.3 1 UNK 0.1593 9 N -3.0270 2.6280 -1.0130 N.ar 1 UNK -0.3031 10 C5 -1.6910 2.6430 -1.2980 C.ar 1 UNK 0.0982 11 C6 -1.2670 3.8990 -0.9320 C.ar 1 UNK 0.1193 12 N1 -2.3050 4.6460 -0.4340 N.ar 1 UNK -0.2223 13 C7 -3.3500 3.8520 -0.4960 C.ar 1 UNK 0.1787 14 H -4.7090 -0.2410 -0.1940 H 1 UNK 0.0936 @BOND 1 1 7 1 2 2 3 1 3 2 6 1 4 3 8 1 5 3 14 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 1 11 9 10 ar 12 9 13 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02291_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6830 -0.3490 0.0750 C.3 1 UNK 0.0593 2 O 3.0190 1.9220 -0.0530 O.2 1 UNK -0.2752 3 C1 2.6550 0.7540 0.1070 C.2 1 UNK 0.2214 4 N 1.3330 0.3680 0.3160 N.am 1 UNK -0.2763 5 C2 0.2740 1.3800 0.3570 C.3 1 UNK 0.1149 6 C3 -0.8760 1.0040 -0.5740 C.3 1 UNK 0.1154 7 N1 -1.3320 -0.3670 -0.3070 N.am 1 UNK -0.2688 8 C4 -0.2720 -1.3790 -0.3480 C.3 1 UNK 0.1154 9 C5 0.8780 -1.0030 0.5830 C.3 1 UNK 0.1149 10 C6 -2.6540 -0.7530 -0.0960 C.2 1 UNK 0.3030 11 O1 -3.0100 -1.9130 0.1270 O.2 1 UNK -0.2649 12 H 4.6880 0.0650 -0.0960 H 1 UNK 0.0409 @BOND 1 1 12 1 2 1 3 1 3 2 3 2 4 3 4 am 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 10 am 11 8 9 1 12 10 11 2 @MOLECULE FDBF02291_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6830 -0.3490 0.0750 C.3 1 UNK 0.0948 2 O 3.0190 1.9220 -0.0530 O.2 1 UNK -0.2749 3 C1 2.6550 0.7540 0.1070 C.2 1 UNK 0.2262 4 N 1.3330 0.3680 0.3160 N.am 1 UNK -0.2760 5 C2 0.2740 1.3800 0.3570 C.3 1 UNK 0.1149 6 C3 -0.8760 1.0040 -0.5740 C.3 1 UNK 0.1146 7 N1 -1.3320 -0.3670 -0.3070 N.am 1 UNK -0.2791 8 C4 -0.2720 -1.3790 -0.3480 C.3 1 UNK 0.1146 9 C5 0.8780 -1.0030 0.5830 C.3 1 UNK 0.1149 10 C6 -2.6540 -0.7530 -0.0960 C.2 1 UNK 0.2038 11 O1 -3.0100 -1.9130 0.1270 O.2 1 UNK -0.2793 12 H -3.4110 0.0450 -0.1320 H 1 UNK 0.1254 @BOND 1 1 3 1 2 2 3 2 3 3 4 am 4 4 5 1 5 4 9 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 10 am 10 8 9 1 11 10 12 1 12 10 11 2 @MOLECULE FDBF02291_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6920 0.3400 -0.1460 C.3 1 UNK 0.0593 2 C1 3.6830 -0.3490 0.0750 C.3 1 UNK 0.0948 3 O 3.0190 1.9220 -0.0530 O.2 1 UNK -0.2749 4 C2 2.6550 0.7540 0.1070 C.2 1 UNK 0.2262 5 N 1.3330 0.3680 0.3160 N.am 1 UNK -0.2760 6 C3 0.2740 1.3800 0.3570 C.3 1 UNK 0.1149 7 C4 -0.8760 1.0040 -0.5740 C.3 1 UNK 0.1149 8 N1 -1.3320 -0.3670 -0.3070 N.am 1 UNK -0.2763 9 C5 -0.2720 -1.3790 -0.3480 C.3 1 UNK 0.1149 10 C6 0.8780 -1.0030 0.5830 C.3 1 UNK 0.1149 11 C7 -2.6540 -0.7530 -0.0960 C.2 1 UNK 0.2214 12 O1 -3.0100 -1.9130 0.1270 O.2 1 UNK -0.2752 13 H -4.6950 -0.0720 0.0330 H 1 UNK 0.0409 @BOND 1 1 11 1 2 1 13 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 11 am 12 9 10 1 13 11 12 2 @MOLECULE FDBF02291_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.5350 0.8160 -1.4260 O.2 1 UNK -0.2749 2 C 9.0770 -0.1690 -0.8430 C.2 1 UNK 0.2262 3 N 7.7230 -0.3500 -0.5560 N.am 1 UNK -0.2767 4 C1 7.1800 -1.5200 0.1370 C.3 1 UNK 0.1105 5 C2 5.6900 -1.7300 -0.1320 C.3 1 UNK 0.0904 6 N1 4.9290 -0.5180 0.1830 N.3 1 UNK -0.2946 7 C3 5.5990 0.7770 0.0390 C.3 1 UNK 0.0904 8 C4 6.7610 0.6770 -0.9480 C.3 1 UNK 0.1105 9 C5 10.0050 -1.2740 -0.4010 C.3 1 UNK 0.0948 10 H 3.8750 -0.5730 0.4910 H 1 UNK 0.1233 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 10 1 10 7 8 1 @MOLECULE FDBF02292_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.2810 0.3040 -1.3500 F 1 UNK -0.1783 2 C -0.2690 0.2390 0.0040 C.3 1 UNK 0.3474 3 F1 -0.5780 1.4730 0.4770 F 1 UNK -0.1783 4 O -1.2710 -0.6730 0.4430 O.3 1 UNK -0.3062 5 C1 -2.5700 -0.3200 -0.0110 C.3 1 UNK 0.1794 6 H 0.7210 -0.0650 0.3740 H 1 UNK 0.1361 @BOND 1 1 2 1 2 2 6 1 3 2 4 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF02293_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.2810 0.3040 -1.3500 F 1 UNK -0.2059 2 C -0.2690 0.2390 0.0040 C.3 1 UNK 0.2744 3 F1 -0.5780 1.4730 0.4770 F 1 UNK -0.2059 4 Cl 1.5210 -1.8150 -0.0610 Cl 1 UNK -0.0915 5 C1 1.0990 -0.1810 0.5150 C.3 1 UNK 0.2154 6 Cl1 2.3480 0.9730 -0.0170 Cl 1 UNK -0.0915 7 H -1.0420 -0.4650 0.3430 H 1 UNK 0.1050 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 2 5 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF02294_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6530 0.3850 -1.9810 C.3 1 UNK 0.0741 2 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2725 3 C1 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.2502 4 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.2447 5 C2 -2.9640 0.5930 0.1450 C.2 1 UNK 0.1650 6 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.2486 7 C3 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.1545 8 C4 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0314 9 C5 -4.6050 -3.1570 1.9180 C.3 1 UNK 0.0025 10 C6 -5.5250 -3.1340 0.7100 C.3 1 UNK 0.0025 11 C7 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0314 12 H -0.5890 0.2260 -1.7510 H 1 UNK 0.0543 @BOND 1 1 12 1 2 1 4 1 3 2 3 2 4 3 4 am 5 3 7 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF02294_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6530 0.3850 -1.9810 C.3 1 UNK 0.1209 2 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2725 3 C1 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.2500 4 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.2474 5 C2 -2.9640 0.5930 0.1450 C.2 1 UNK 0.0865 6 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.2589 7 C3 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.1538 8 C4 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0313 9 C5 -4.6050 -3.1570 1.9180 C.3 1 UNK 0.0025 10 C6 -5.5250 -3.1340 0.7100 C.3 1 UNK 0.0025 11 C7 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0313 12 H -2.6820 1.6460 0.2930 H 1 UNK 0.0999 @BOND 1 1 4 1 2 2 3 2 3 3 4 am 4 3 7 1 5 4 5 1 6 5 12 1 7 5 6 2 8 6 7 1 9 7 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF02294_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.6500 -1.1980 2.4660 O.2 1 UNK -0.2598 2 C 6.9920 -1.1010 1.4340 C.ar 1 UNK 0.3395 3 N 5.6220 -1.0370 1.4150 N.ar 1 UNK -0.1933 4 C1 5.0680 -0.8240 0.2620 C.ar 1 UNK 0.1176 5 N1 5.7020 -0.6550 -0.9550 N.ar 1 UNK -0.2361 6 N2 7.0740 -0.8470 -0.9850 N.ar 1 UNK -0.1222 7 C2 7.7940 -1.0660 0.1610 C.ar 1 UNK 0.3532 8 O1 9.0040 -1.2350 0.2250 O.2 1 UNK -0.2583 9 C3 5.0750 -0.4140 -2.2420 C.3 1 UNK 0.1549 10 H 3.9700 -0.7750 0.2930 H 1 UNK 0.1045 @BOND 1 1 2 2 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 2 @MOLECULE FDBF02295_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5800 2.0240 0.3460 C.3 1 UNK 0.0953 2 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2383 3 C1 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.3956 4 N -2.5170 -0.1000 -0.9190 N.am 1 UNK 0.0310 5 C2 -2.9640 0.5930 0.1450 C.2 1 UNK 0.3361 6 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.0632 7 C3 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.2677 8 C4 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0607 9 C5 -4.6050 -3.1570 1.9180 C.3 1 UNK 0.0051 10 C6 -5.5250 -3.1340 0.7100 C.3 1 UNK 0.0051 11 C7 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0607 12 H -3.3300 2.6970 -0.0940 H 1 UNK 0.0441 @BOND 1 1 12 1 2 1 5 1 3 2 3 2 4 3 4 am 5 3 7 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF02295_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5800 2.0240 0.3460 C.3 1 UNK 0.1297 2 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2423 3 C1 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.3545 4 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.1703 5 C2 -2.9640 0.5930 0.1450 C.2 1 UNK 0.2990 6 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.0668 7 C3 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.2638 8 C4 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0606 9 C5 -4.6050 -3.1570 1.9180 C.3 1 UNK 0.0051 10 C6 -5.5250 -3.1340 0.7100 C.3 1 UNK 0.0051 11 C7 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0606 12 H -1.8630 0.2670 -1.7230 H 1 UNK 0.3011 @BOND 1 1 5 1 2 2 3 2 3 3 4 am 4 3 7 1 5 4 12 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF02296_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5800 2.0240 0.3460 C.3 1 UNK 0.0914 2 C1 -1.6530 0.3850 -1.9810 C.3 1 UNK 0.2610 3 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2421 4 C2 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.3575 5 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.1371 6 C3 -2.9640 0.5930 0.1450 C.2 1 UNK 0.2971 7 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.0670 8 C4 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.2640 9 C5 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0606 10 C6 -4.6050 -3.1570 1.9180 C.3 1 UNK 0.0051 11 C7 -5.5250 -3.1340 0.7100 C.3 1 UNK 0.0051 12 C8 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0606 13 H -3.3300 2.6970 -0.0940 H 1 UNK 0.0440 @BOND 1 1 13 1 2 1 6 1 3 2 5 1 4 3 4 2 5 4 5 am 6 4 8 1 7 5 6 1 8 6 7 2 9 7 8 1 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF02296_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5800 2.0240 0.3460 C.3 1 UNK 0.1299 2 C1 -1.6530 0.3850 -1.9810 C.3 1 UNK 0.1849 3 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2422 4 C2 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.3571 5 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.1453 6 C3 -2.9640 0.5930 0.1450 C.2 1 UNK 0.3016 7 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.0666 8 C4 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.2640 9 C5 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0606 10 C6 -4.6050 -3.1570 1.9180 C.3 1 UNK 0.0051 11 C7 -5.5250 -3.1340 0.7100 C.3 1 UNK 0.0051 12 C8 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0606 13 H -0.5890 0.2260 -1.7510 H 1 UNK 0.0854 @BOND 1 1 6 1 2 2 13 1 3 2 5 1 4 3 4 2 5 4 5 am 6 4 8 1 7 5 6 1 8 6 7 2 9 7 8 1 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF02297_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5800 2.0240 0.3460 C.3 1 UNK 0.1171 2 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2423 3 C1 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.3545 4 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.1703 5 C2 -2.9640 0.5930 0.1450 C.2 1 UNK 0.2983 6 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.0668 7 C3 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.2638 8 C4 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0606 9 C5 -4.6050 -3.1570 1.9180 C.3 1 UNK 0.0051 10 C6 -5.5250 -3.1340 0.7100 C.3 1 UNK 0.0051 11 C7 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0606 12 C8 -3.6200 2.9580 -0.2640 C.3 1 UNK 0.0133 13 H -1.8630 0.2670 -1.7230 H 1 UNK 0.3011 @BOND 1 1 12 1 2 1 5 1 3 2 3 2 4 3 4 am 5 3 7 1 6 4 13 1 7 4 5 1 8 5 6 2 9 6 7 1 10 7 11 1 11 7 8 1 12 8 9 1 13 9 10 1 14 10 11 1 @MOLECULE FDBF02297_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5800 2.0240 0.3460 C.3 1 UNK 0.1166 2 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2383 3 C1 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.3956 4 N -2.5170 -0.1000 -0.9190 N.am 1 UNK 0.0313 5 C2 -2.9640 0.5930 0.1450 C.2 1 UNK 0.3400 6 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.0630 7 C3 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.2677 8 C4 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0607 9 C5 -4.6050 -3.1570 1.9180 C.3 1 UNK 0.0051 10 C6 -5.5250 -3.1340 0.7100 C.3 1 UNK 0.0051 11 C7 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0607 12 C8 -3.6200 2.9580 -0.2640 C.3 1 UNK -0.0136 13 H -3.3860 4.0190 -0.0930 H 1 UNK 0.0318 @BOND 1 1 12 1 2 1 5 1 3 2 3 2 4 3 4 am 5 3 7 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF02298_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5800 2.0240 0.3460 C.3 1 UNK 0.1172 2 C1 -1.6530 0.3850 -1.9810 C.3 1 UNK 0.1849 3 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2422 4 C2 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.3571 5 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.1454 6 C3 -2.9640 0.5930 0.1450 C.2 1 UNK 0.3010 7 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.0666 8 C4 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.2640 9 C5 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0606 10 C6 -4.6050 -3.1570 1.9180 C.3 1 UNK 0.0051 11 C7 -5.5250 -3.1340 0.7100 C.3 1 UNK 0.0051 12 C8 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0606 13 C9 -3.6200 2.9580 -0.2640 C.3 1 UNK 0.0133 14 H -0.5890 0.2260 -1.7510 H 1 UNK 0.0854 @BOND 1 1 13 1 2 1 6 1 3 2 14 1 4 2 5 1 5 3 4 2 6 4 5 am 7 4 8 1 8 5 6 1 9 6 7 2 10 7 8 1 11 8 12 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 1 @MOLECULE FDBF02298_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5800 2.0240 0.3460 C.3 1 UNK 0.1127 2 C1 -1.6530 0.3850 -1.9810 C.3 1 UNK 0.2610 3 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2421 4 C2 -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.3575 5 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.1368 6 C3 -2.9640 0.5930 0.1450 C.2 1 UNK 0.3010 7 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.0666 8 C4 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.2640 9 C5 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0606 10 C6 -4.6050 -3.1570 1.9180 C.3 1 UNK 0.0051 11 C7 -5.5250 -3.1340 0.7100 C.3 1 UNK 0.0051 12 C8 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0606 13 C9 -3.6200 2.9580 -0.2640 C.3 1 UNK -0.0137 14 H -3.3860 4.0190 -0.0930 H 1 UNK 0.0318 @BOND 1 1 13 1 2 1 6 1 3 2 5 1 4 3 4 2 5 4 5 am 6 4 8 1 7 5 6 1 8 6 7 2 9 7 8 1 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 13 14 1 @MOLECULE FDBF02299_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2727 2 C -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.2472 3 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.2659 4 C1 -2.9640 0.5930 0.1450 C.2 1 UNK 0.1618 5 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.2488 6 C2 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.1543 7 C3 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0314 8 C4 -4.6050 -3.1570 1.9180 C.3 1 UNK 0.0025 9 C5 -5.5250 -3.1340 0.7100 C.3 1 UNK 0.0025 10 C6 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0314 11 H -1.8630 0.2670 -1.7230 H 1 UNK 0.1564 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 11 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF02299_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8660 -2.3020 -1.6210 O.2 1 UNK -0.2709 2 C -3.0230 -1.3690 -0.8480 C.2 1 UNK 0.2664 3 N -2.5170 -0.1000 -0.9190 N.am 1 UNK -0.1673 4 C1 -2.9640 0.5930 0.1450 C.2 1 UNK 0.1047 5 N1 -3.7320 -0.0410 0.9760 N.2 1 UNK -0.2573 6 C2 -3.8560 -1.4080 0.4180 C.3 1 UNK 0.1553 7 C3 -3.3500 -2.4450 1.4260 C.3 1 UNK 0.0314 8 C4 -4.6050 -3.1570 1.9180 C.3 1 UNK 0.0025 9 C5 -5.5250 -3.1340 0.7100 C.3 1 UNK 0.0025 10 C6 -5.3280 -1.7340 0.1430 C.3 1 UNK 0.0314 11 H -2.6820 1.6460 0.2930 H 1 UNK 0.1015 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 4 11 1 6 4 5 2 7 5 6 1 8 6 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF02300_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1220 -0.5540 -0.1050 C.3 1 UNK 0.1197 2 C1 -1.3130 -0.9700 -0.9820 C.3 1 UNK 0.0362 3 C2 -2.3780 0.1250 -1.0730 C.3 1 UNK 0.0032 4 C3 -2.8380 0.5790 0.3080 C.3 1 UNK 0.0002 5 C4 -1.6630 1.0160 1.1770 C.3 1 UNK 0.0032 6 C5 -0.6000 -0.0790 1.2760 C.3 1 UNK 0.0362 7 O 0.5520 0.5220 -0.7630 O.3 1 UNK -0.4436 8 C6 1.6560 1.0100 -0.1250 C.2 1 UNK 0.4406 9 O1 2.0960 0.5980 0.9430 O.2 1 UNK -0.2228 10 N 2.2150 2.0350 -0.8480 N.am 1 UNK -0.0476 11 H 0.5780 -1.3960 0.0010 H 1 UNK 0.0747 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 10 am 11 8 9 2 @MOLECULE FDBF02301_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8160 -1.6810 0.0370 C.1 1 UNK -0.0838 2 C1 1.5800 -2.6000 0.1540 C.1 1 UNK -0.0145 3 C2 -0.1220 -0.5540 -0.1050 C.3 1 UNK 0.0363 4 C3 -1.3130 -0.9700 -0.9820 C.3 1 UNK 0.0081 5 C4 -2.3780 0.1250 -1.0730 C.3 1 UNK 0.0007 6 C5 -2.8380 0.5790 0.3080 C.3 1 UNK 0.0000 7 C6 -1.6630 1.0160 1.1770 C.3 1 UNK 0.0007 8 C7 -0.6000 -0.0790 1.2760 C.3 1 UNK 0.0081 9 H 0.3970 0.2740 -0.6110 H 1 UNK 0.0446 @BOND 1 1 3 1 2 1 2 3 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02302_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1080 2.1910 0.4770 C.3 1 UNK 0.0948 2 C1 2.4030 3.4670 0.9520 C.3 1 UNK 0.0177 3 C2 2.9280 4.7130 0.2370 C.3 1 UNK 0.0015 4 C3 2.4810 3.6440 2.4690 C.3 1 UNK 0.0015 5 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.1645 6 C4 1.1600 0.6860 0.5400 C.3 1 UNK 0.0695 7 S 3.5560 -0.3650 1.3920 S.3 1 UNK 0.0502 8 O 2.7680 -1.4990 1.8370 O.3 1 UNK -0.0610 9 O1 4.6850 0.0760 2.1900 O.3 1 UNK -0.0610 10 H 0.4550 0.5180 1.3670 H 1 UNK 0.0513 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 1 5 5 6 1 6 5 7 1 7 6 10 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF02302_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8470 1.4270 0.9010 C.3 1 UNK 0.0949 2 C1 2.3590 -0.9780 0.7860 C.3 1 UNK 0.0695 3 S 1.1750 0.1350 -1.4330 S.3 1 UNK 0.0502 4 O 1.4630 -1.1320 -2.0810 O.3 1 UNK -0.0610 5 O1 1.2880 1.3670 -2.1930 O.3 1 UNK -0.0610 6 N 2.1040 0.2640 0.0140 N.3 1 UNK -0.1645 7 C2 3.1100 1.7910 1.6770 C.3 1 UNK 0.0191 8 C3 4.2440 2.1760 0.7400 C.3 1 UNK 0.0015 9 H 3.2760 -1.4690 0.4270 H 1 UNK 0.0513 @BOND 1 1 6 1 2 1 7 1 3 2 6 1 4 2 9 1 5 3 5 1 6 3 4 1 7 3 6 1 8 7 8 1 @MOLECULE FDBF02302_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6160 0.0650 1.1950 S.3 1 UNK 0.0505 2 O 4.7070 0.8530 1.7380 O.3 1 UNK -0.0610 3 O1 2.8360 -0.7790 2.0820 O.3 1 UNK -0.0610 4 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.1591 5 C 0.2150 0.8140 1.0230 C.3 1 UNK -0.0047 6 C1 -1.0240 -0.1040 0.9230 C.3 1 UNK -0.0031 7 C2 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0910 8 C3 3.1490 1.9290 -0.7740 C.3 1 UNK 0.1143 9 H -0.1100 1.8640 0.9740 H 1 UNK 0.0330 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 8 1 5 4 7 1 6 5 7 1 7 5 6 1 8 5 9 1 @MOLECULE FDBF02302_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6160 0.0650 1.1950 S.3 1 UNK 0.0505 2 O 4.7070 0.8530 1.7380 O.3 1 UNK -0.0610 3 O1 2.8360 -0.7790 2.0820 O.3 1 UNK -0.0610 4 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.1588 5 C 0.2150 0.8140 1.0230 C.3 1 UNK 0.0146 6 C1 -1.0240 -0.1040 0.9230 C.3 1 UNK -0.0249 7 C2 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0950 8 C3 3.1490 1.9290 -0.7740 C.3 1 UNK 0.1143 9 H -1.5530 0.0590 -0.0270 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 8 1 5 4 7 1 6 5 7 1 7 5 6 1 8 6 9 1 @MOLECULE FDBF02303_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5530 -1.0420 1.1480 O.3 1 UNK -0.3499 2 C 2.7120 -0.8640 -0.2560 C.3 1 UNK 0.2019 3 C1 1.8780 -1.9700 0.2890 C.3 1 UNK 0.1291 4 O1 1.3090 0.3280 -1.7250 O.2 1 UNK -0.2856 5 C2 2.0430 0.3770 -0.7470 C.2 1 UNK 0.2388 6 H 0.7820 -1.8750 0.3050 H 1 UNK 0.0658 @BOND 1 1 2 1 2 1 3 1 3 2 5 1 4 2 3 1 5 3 6 1 6 4 5 2 @MOLECULE FDBF02303_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5530 -1.0420 1.1480 O.3 1 UNK -0.3435 2 C 2.7120 -0.8640 -0.2560 C.3 1 UNK 0.1976 3 C1 1.8780 -1.9700 0.2890 C.3 1 UNK 0.1794 4 O1 1.3090 0.3280 -1.7250 O.2 1 UNK -0.2977 5 C2 2.0430 0.3770 -0.7470 C.2 1 UNK 0.1584 6 H 2.2810 1.2920 -0.1860 H 1 UNK 0.1059 @BOND 1 1 2 1 2 1 3 1 3 2 5 1 4 2 3 1 5 4 5 2 6 5 6 1 @MOLECULE FDBF02304_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5530 -1.0420 1.1480 O.3 1 UNK -0.3487 2 C 2.7120 -0.8640 -0.2560 C.3 1 UNK 0.1305 3 C1 1.8780 -1.9700 0.2890 C.3 1 UNK 0.2169 4 O1 -0.1450 -1.2880 1.2470 O.2 1 UNK -0.2689 5 C2 0.4160 -1.8440 0.3100 C.2 1 UNK 0.2900 6 N -0.2210 -2.3900 -0.7790 N.am 1 UNK -0.0856 7 H 2.2190 0.0510 -0.6180 H 1 UNK 0.0659 @BOND 1 1 2 1 2 1 3 1 3 2 7 1 4 2 3 1 5 3 5 1 6 4 5 2 7 5 6 am @MOLECULE FDBF02305_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5530 -1.0420 1.1480 O.3 1 UNK -0.3504 2 C 2.7120 -0.8640 -0.2560 C.3 1 UNK 0.1945 3 C1 1.8780 -1.9700 0.2890 C.3 1 UNK 0.1286 4 O1 1.3090 0.3280 -1.7250 O.2 1 UNK -0.2934 5 C2 2.0430 0.3770 -0.7470 C.2 1 UNK 0.1800 6 C3 2.3700 1.6390 0.0260 C.3 1 UNK 0.0750 7 H 0.7820 -1.8750 0.3050 H 1 UNK 0.0658 @BOND 1 1 2 1 2 1 3 1 3 2 5 1 4 2 3 1 5 3 7 1 6 4 5 2 7 5 6 1 @MOLECULE FDBF02305_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5530 -1.0420 1.1480 O.3 1 UNK -0.3432 2 C 2.7120 -0.8640 -0.2560 C.3 1 UNK 0.2012 3 C1 1.8780 -1.9700 0.2890 C.3 1 UNK 0.1797 4 O1 1.3090 0.3280 -1.7250 O.2 1 UNK -0.2938 5 C2 2.0430 0.3770 -0.7470 C.2 1 UNK 0.1758 6 C3 2.3700 1.6390 0.0260 C.3 1 UNK 0.0411 7 H 1.5750 2.3980 -0.0150 H 1 UNK 0.0392 @BOND 1 1 2 1 2 1 3 1 3 2 5 1 4 2 3 1 5 4 5 2 6 5 6 1 7 6 7 1 @MOLECULE FDBF02306_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK -0.0005 2 C1 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0349 3 C2 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0263 4 C3 -3.8920 -0.3670 0.3290 C.3 1 UNK 0.0516 5 C4 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0214 6 C5 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.0046 7 H -2.0930 3.0290 0.6560 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 7 1 3 2 3 2 4 3 4 1 5 4 5 1 6 5 6 2 @MOLECULE FDBF02306_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK 0.0304 2 C1 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0300 3 C2 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0260 4 C3 -3.8920 -0.3670 0.3290 C.3 1 UNK 0.0510 5 C4 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0303 6 C5 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.0571 7 H -1.6300 -1.7970 -0.5180 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 @MOLECULE FDBF02306_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0046 2 C1 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0214 3 C2 -3.8920 -0.3670 0.3290 C.3 1 UNK 0.0516 4 C3 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0263 5 C4 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.0349 6 C5 -1.2730 -1.6260 -0.4550 C.3 1 UNK -0.0005 7 H -0.8770 -1.8700 0.5420 H 1 UNK 0.0361 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 1 @MOLECULE FDBF02306_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 2.2080 0.5850 C.2 1 UNK -0.0571 2 C1 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0303 3 C2 -2.4720 1.6990 0.5550 C.3 1 UNK 0.0510 4 C3 -3.0910 0.5950 -0.2520 C.2 1 UNK -0.0260 5 C4 -3.3930 -0.6130 0.2460 C.2 1 UNK -0.0300 6 C5 -4.0130 -1.7100 -0.5540 C.3 1 UNK 0.0304 7 H 0.9210 2.5630 0.1340 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 3 4 1 5 4 5 2 6 5 6 1 @MOLECULE FDBF02307_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3090 0.3280 -1.7250 O.2 1 UNK -0.3004 2 C 2.0430 0.3770 -0.7470 C.2 1 UNK 0.1293 3 C1 2.3700 1.6390 0.0260 C.3 1 UNK 0.0649 4 C2 1.2650 2.6930 -0.0320 C.3 1 UNK 0.0335 5 C3 -0.0170 2.2080 0.5850 C.2 1 UNK -0.0257 6 C4 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0049 7 H 2.5360 -0.5380 -0.3850 H 1 UNK 0.1033 @BOND 1 1 2 2 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 2 @MOLECULE FDBF02307_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3090 0.3280 -1.7250 O.2 1 UNK -0.2883 2 C 2.0430 0.3770 -0.7470 C.2 1 UNK 0.2077 3 C1 2.3700 1.6390 0.0260 C.3 1 UNK 0.0769 4 C2 1.2650 2.6930 -0.0320 C.3 1 UNK 0.0336 5 C3 -0.0170 2.2080 0.5850 C.2 1 UNK -0.0346 6 C4 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0574 7 H -2.1310 1.8280 0.3910 H 1 UNK 0.0621 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 @MOLECULE FDBF02308_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8920 -0.3670 0.3290 C.3 1 UNK 0.0513 2 C1 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0263 3 C2 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.0349 4 C3 -1.2730 -1.6260 -0.4550 C.3 1 UNK -0.0005 5 C4 -3.0950 2.5860 0.7610 C.3 1 UNK 0.0304 6 C5 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0300 7 C6 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0260 8 H -0.8770 -1.8700 0.5420 H 1 UNK 0.0361 @BOND 1 1 7 1 2 1 2 1 3 2 3 2 4 3 4 1 5 4 8 1 6 5 6 1 7 6 7 2 @MOLECULE FDBF02308_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8920 -0.3670 0.3290 C.3 1 UNK 0.0513 2 C1 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0260 3 C2 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.0300 4 C3 -1.2730 -1.6260 -0.4550 C.3 1 UNK 0.0304 5 C4 -3.0950 2.5860 0.7610 C.3 1 UNK -0.0005 6 C5 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0349 7 C6 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0263 8 H -2.0930 3.0290 0.6560 H 1 UNK 0.0361 @BOND 1 1 7 1 2 1 2 1 3 2 3 2 4 3 4 1 5 5 6 1 6 5 8 1 7 6 7 2 @MOLECULE FDBF02308_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2650 2.6930 -0.0320 C.3 1 UNK -0.0005 2 C1 -0.0170 2.2080 0.5850 C.2 1 UNK -0.0349 3 C2 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0263 4 C3 -2.4720 1.6990 0.5550 C.3 1 UNK 0.0513 5 C4 -3.0910 0.5950 -0.2520 C.2 1 UNK -0.0260 6 C5 -3.3930 -0.6130 0.2460 C.2 1 UNK -0.0300 7 C6 -4.0130 -1.7100 -0.5540 C.3 1 UNK 0.0304 8 H 2.0600 1.9350 0.0100 H 1 UNK 0.0361 @BOND 1 1 8 1 2 1 2 1 3 2 3 2 4 3 4 1 5 4 5 1 6 5 6 2 7 6 7 1 @MOLECULE FDBF02309_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5530 -1.0420 1.1480 O.3 1 UNK -0.3504 2 C 2.7120 -0.8640 -0.2560 C.3 1 UNK 0.1945 3 C1 1.8780 -1.9700 0.2890 C.3 1 UNK 0.1286 4 O1 1.3090 0.3280 -1.7250 O.2 1 UNK -0.2934 5 C2 2.0430 0.3770 -0.7470 C.2 1 UNK 0.1795 6 C3 2.3700 1.6390 0.0260 C.3 1 UNK 0.0672 7 C4 1.2650 2.6930 -0.0320 C.3 1 UNK 0.0083 8 H 0.7820 -1.8750 0.3050 H 1 UNK 0.0658 @BOND 1 1 2 1 2 1 3 1 3 2 5 1 4 2 3 1 5 3 8 1 6 4 5 2 7 5 6 1 8 6 7 1 @MOLECULE FDBF02309_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5530 -1.0420 1.1480 O.3 1 UNK -0.3432 2 C 2.7120 -0.8640 -0.2560 C.3 1 UNK 0.2015 3 C1 1.8780 -1.9700 0.2890 C.3 1 UNK 0.1797 4 O1 1.3090 0.3280 -1.7250 O.2 1 UNK -0.2934 5 C2 2.0430 0.3770 -0.7470 C.2 1 UNK 0.1797 6 C3 2.3700 1.6390 0.0260 C.3 1 UNK 0.0626 7 C4 1.2650 2.6930 -0.0320 C.3 1 UNK -0.0185 8 H 0.3260 2.3380 0.4190 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 3 1 3 2 5 1 4 2 3 1 5 4 5 2 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02310_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3090 0.3280 -1.7250 O.2 1 UNK -0.3004 2 C 2.0430 0.3770 -0.7470 C.2 1 UNK 0.1293 3 C1 2.3700 1.6390 0.0260 C.3 1 UNK 0.0649 4 C2 1.2650 2.6930 -0.0320 C.3 1 UNK 0.0331 5 C3 -0.0170 2.2080 0.5850 C.2 1 UNK -0.0303 6 C4 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0303 7 C5 -2.4720 1.6990 0.5550 C.3 1 UNK 0.0303 8 H 2.5360 -0.5380 -0.3850 H 1 UNK 0.1033 @BOND 1 1 2 2 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 2 7 6 7 1 @MOLECULE FDBF02310_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3090 0.3280 -1.7250 O.2 1 UNK -0.2883 2 C 2.0430 0.3770 -0.7470 C.2 1 UNK 0.2077 3 C1 2.3700 1.6390 0.0260 C.3 1 UNK 0.0769 4 C2 1.2650 2.6930 -0.0320 C.3 1 UNK 0.0339 5 C3 -0.0170 2.2080 0.5850 C.2 1 UNK -0.0306 6 C4 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0353 7 C5 -2.4720 1.6990 0.5550 C.3 1 UNK -0.0005 8 H -2.9260 0.8900 -0.0360 H 1 UNK 0.0361 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 1 @MOLECULE FDBF02311_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5000 -3.9920 0.1110 C.3 1 UNK 0.0257 2 C1 1.8070 -3.5600 -0.5360 C.3 1 UNK 0.0050 3 C2 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0349 4 C3 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.0263 5 C4 -1.2730 -1.6260 -0.4550 C.3 1 UNK 0.0513 6 C5 -0.7330 -1.9590 0.9050 C.2 1 UNK -0.0260 7 C6 0.0570 -3.0130 1.1570 C.2 1 UNK -0.0304 8 C7 -3.8920 -0.3670 0.3290 C.3 1 UNK -0.0005 9 H -4.0490 0.4370 -0.4050 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 7 1 3 3 4 2 4 3 8 1 5 4 5 1 6 5 6 1 7 6 7 2 8 8 9 1 @MOLECULE FDBF02311_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8920 -0.3670 0.3290 C.3 1 UNK 0.0513 2 C1 -3.7770 -1.7050 -0.3400 C.2 1 UNK -0.0260 3 C2 -2.6090 -2.2670 -0.6900 C.2 1 UNK -0.0300 4 C3 -1.2730 -1.6260 -0.4550 C.3 1 UNK 0.0304 5 C4 -3.0950 2.5860 0.7610 C.3 1 UNK 0.0212 6 C5 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0307 7 C6 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0260 8 C7 -1.6980 3.2040 0.6150 C.3 1 UNK -0.0217 9 H -0.9480 2.4840 0.2560 H 1 UNK 0.0316 @BOND 1 1 7 1 2 1 2 1 3 2 3 2 4 3 4 1 5 5 6 1 6 5 8 1 7 6 7 2 8 8 9 1 @MOLECULE FDBF02311_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 1.6390 0.0260 C.3 1 UNK -0.0217 2 C1 1.2650 2.6930 -0.0320 C.3 1 UNK 0.0212 3 C2 -0.0170 2.2080 0.5850 C.2 1 UNK -0.0307 4 C3 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0260 5 C4 -2.4720 1.6990 0.5550 C.3 1 UNK 0.0513 6 C5 -3.0910 0.5950 -0.2520 C.2 1 UNK -0.0260 7 C6 -3.3930 -0.6130 0.2460 C.2 1 UNK -0.0300 8 C7 -4.0130 -1.7100 -0.5540 C.3 1 UNK 0.0304 9 H 2.1330 0.7230 -0.5340 H 1 UNK 0.0316 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 1 7 6 7 2 8 7 8 1 @MOLECULE FDBF02311_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9230 2.2180 0.1810 C.3 1 UNK -0.0005 2 C1 -4.3560 1.4680 -0.0800 C.2 1 UNK -0.0263 3 C2 -3.3840 2.3920 -0.1430 C.2 1 UNK -0.0349 4 C3 -4.1250 0.0450 0.3430 C.3 1 UNK 0.0513 5 C4 -3.9960 -2.1330 -0.8920 C.2 1 UNK -0.0304 6 C5 -4.5530 -0.9250 -0.7190 C.2 1 UNK -0.0260 7 C6 -2.8760 -2.6630 -0.0470 C.3 1 UNK 0.0257 8 C7 -1.5120 -2.3380 -0.6570 C.3 1 UNK 0.0050 9 H -1.6440 2.4000 1.2300 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 9 1 3 2 3 2 4 2 4 1 5 4 6 1 6 5 6 2 7 5 7 1 8 7 8 1 @MOLECULE FDBF02312_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.0220 0.1980 -0.9220 N.pl3 1 UNK -0.1281 2 C 4.6820 0.1120 -0.4920 C.ar 1 UNK 0.0891 3 C1 4.3840 -0.4370 0.7550 C.ar 1 UNK 0.0182 4 C2 3.0580 -0.5240 1.1800 C.ar 1 UNK 0.0059 5 C3 2.0590 -0.0600 0.3480 C.ar 1 UNK 0.0551 6 C4 2.3290 0.4870 -0.8900 C.ar 1 UNK 0.0059 7 C5 3.6550 0.5740 -1.3140 C.ar 1 UNK 0.0182 8 O 0.3230 -1.0400 1.5850 O.2 1 UNK -0.2684 9 C6 0.6480 -0.1530 0.8000 C.2 1 UNK 0.2645 10 N1 -0.2410 0.7860 0.2730 N.am 1 UNK -0.2063 11 C7 -1.6610 0.8040 0.6090 C.3 1 UNK 0.0899 12 H -2.2260 0.1780 -0.0970 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 ar 9 8 9 2 10 9 10 am 11 10 11 1 12 11 12 1 @MOLECULE FDBF02312_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.7130 1.3220 0.8980 N.pl3 1 UNK -0.1287 2 C -3.3840 1.1430 0.4560 C.ar 1 UNK 0.0813 3 C1 -2.9000 -0.1230 0.1230 C.ar 1 UNK -0.0281 4 C2 -1.5830 -0.2740 -0.3120 C.ar 1 UNK -0.0024 5 C3 -0.7780 0.8440 -0.4040 C.ar 1 UNK 0.0545 6 C4 -1.2340 2.1060 -0.0800 C.ar 1 UNK 0.0059 7 C5 -2.5500 2.2570 0.3540 C.ar 1 UNK 0.0176 8 C6 2.5650 -0.8800 -0.9310 C.3 1 UNK 0.1388 9 O 1.1820 1.5790 -1.4620 O.2 1 UNK -0.2684 10 C7 0.6210 0.6610 -0.8700 C.2 1 UNK 0.2648 11 N1 1.2150 -0.5630 -0.5710 N.am 1 UNK -0.1998 12 H -3.5370 -1.0160 0.1950 H 1 UNK 0.0644 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF02312_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.7130 1.3220 0.8980 N.pl3 1 UNK -0.1281 2 C -3.3840 1.1430 0.4560 C.ar 1 UNK 0.0885 3 C1 -2.9000 -0.1230 0.1230 C.ar 1 UNK 0.0182 4 C2 -1.5830 -0.2740 -0.3120 C.ar 1 UNK 0.0053 5 C3 -0.7780 0.8440 -0.4040 C.ar 1 UNK 0.0474 6 C4 -1.2340 2.1060 -0.0800 C.ar 1 UNK -0.0393 7 C5 -2.5500 2.2570 0.3540 C.ar 1 UNK 0.0099 8 C6 2.5650 -0.8800 -0.9310 C.3 1 UNK 0.1388 9 O 1.1820 1.5790 -1.4620 O.2 1 UNK -0.2684 10 C7 0.6210 0.6610 -0.8700 C.2 1 UNK 0.2642 11 N1 1.2150 -0.5630 -0.5710 N.am 1 UNK -0.1998 12 H -0.5890 2.9940 -0.1550 H 1 UNK 0.0632 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 12 1 9 6 7 ar 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF02313_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4450 -0.0640 -0.3700 C.3 1 UNK -0.0029 2 N 6.0220 0.1980 -0.9220 N.pl3 1 UNK -0.1281 3 C1 4.6820 0.1120 -0.4920 C.ar 1 UNK 0.0891 4 C2 4.3840 -0.4370 0.7550 C.ar 1 UNK 0.0182 5 C3 3.0580 -0.5240 1.1800 C.ar 1 UNK 0.0059 6 C4 2.0590 -0.0600 0.3480 C.ar 1 UNK 0.0551 7 C5 2.3290 0.4870 -0.8900 C.ar 1 UNK 0.0059 8 C6 3.6550 0.5740 -1.3140 C.ar 1 UNK 0.0182 9 O 0.3230 -1.0400 1.5850 O.2 1 UNK -0.2684 10 C7 0.6480 -0.1530 0.8000 C.2 1 UNK 0.2648 11 N1 -0.2410 0.7860 0.2730 N.am 1 UNK -0.2020 12 C8 -1.6610 0.8040 0.6090 C.3 1 UNK 0.1110 13 H -3.5130 -0.0610 -0.1090 H 1 UNK 0.0330 @BOND 1 1 13 1 2 1 12 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 10 1 10 7 8 ar 11 9 10 2 12 10 11 am 13 11 12 1 @MOLECULE FDBF02314_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3210 0.0240 0.0230 C.3 1 UNK 0.0032 2 C1 0.5830 -0.3900 1.2140 C.3 1 UNK 0.0002 3 O -2.1510 0.7330 2.0980 O.3 1 UNK -0.2869 4 C2 -2.5560 -0.1590 1.1520 C.ar 1 UNK 0.1914 5 C3 -1.7280 -0.5520 0.1200 C.ar 1 UNK 0.0122 6 C4 -2.1300 -1.4560 -0.8410 C.ar 1 UNK -0.0057 7 C5 -3.4160 -1.9920 -0.7680 C.ar 1 UNK -0.0220 8 C6 -4.2720 -1.6110 0.2660 C.ar 1 UNK -0.0010 9 C7 -3.8420 -0.6940 1.2250 C.ar 1 UNK 0.0414 10 C8 -3.8770 -2.9720 -1.7930 C.3 1 UNK 0.0310 11 H -0.3450 1.1100 -0.1530 H 1 UNK 0.0362 @BOND 1 1 11 1 2 1 5 1 3 1 2 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02314_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3210 0.0240 0.0230 C.3 1 UNK 0.0251 2 C1 0.5830 -0.3900 1.2140 C.3 1 UNK -0.0216 3 O -2.1510 0.7330 2.0980 O.3 1 UNK -0.2869 4 C2 -2.5560 -0.1590 1.1520 C.ar 1 UNK 0.1917 5 C3 -1.7280 -0.5520 0.1200 C.ar 1 UNK 0.0161 6 C4 -2.1300 -1.4560 -0.8410 C.ar 1 UNK -0.0054 7 C5 -3.4160 -1.9920 -0.7680 C.ar 1 UNK -0.0220 8 C6 -4.2720 -1.6110 0.2660 C.ar 1 UNK -0.0010 9 C7 -3.8420 -0.6940 1.2250 C.ar 1 UNK 0.0414 10 C8 -3.8770 -2.9720 -1.7930 C.3 1 UNK 0.0310 11 H 1.6400 -0.1340 1.0500 H 1 UNK 0.0316 @BOND 1 1 5 1 2 1 2 1 3 2 11 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02315_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3210 0.0240 0.0230 C.3 1 UNK 0.0032 2 C1 2.0560 -0.0340 0.9850 C.3 1 UNK 0.0000 3 C2 0.5830 -0.3900 1.2140 C.3 1 UNK 0.0002 4 O -2.1510 0.7330 2.0980 O.3 1 UNK -0.2869 5 C3 -2.5560 -0.1590 1.1520 C.ar 1 UNK 0.1914 6 C4 -1.7280 -0.5520 0.1200 C.ar 1 UNK 0.0122 7 C5 -2.1300 -1.4560 -0.8410 C.ar 1 UNK -0.0057 8 C6 -3.4160 -1.9920 -0.7680 C.ar 1 UNK -0.0220 9 C7 -4.2720 -1.6110 0.2660 C.ar 1 UNK -0.0010 10 C8 -3.8420 -0.6940 1.2250 C.ar 1 UNK 0.0414 11 C9 -3.8770 -2.9720 -1.7930 C.3 1 UNK 0.0310 12 H -0.3450 1.1100 -0.1530 H 1 UNK 0.0362 @BOND 1 1 12 1 2 1 6 1 3 1 3 1 4 2 3 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02315_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3210 0.0240 0.0230 C.3 1 UNK 0.0293 2 C1 2.0560 -0.0340 0.9850 C.3 1 UNK -0.0260 3 C2 0.5830 -0.3900 1.2140 C.3 1 UNK 0.0003 4 O -2.1510 0.7330 2.0980 O.3 1 UNK -0.2869 5 C3 -2.5560 -0.1590 1.1520 C.ar 1 UNK 0.1917 6 C4 -1.7280 -0.5520 0.1200 C.ar 1 UNK 0.0164 7 C5 -2.1300 -1.4560 -0.8410 C.ar 1 UNK -0.0054 8 C6 -3.4160 -1.9920 -0.7680 C.ar 1 UNK -0.0220 9 C7 -4.2720 -1.6110 0.2660 C.ar 1 UNK -0.0010 10 C8 -3.8420 -0.6940 1.2250 C.ar 1 UNK 0.0414 11 C9 -3.8770 -2.9720 -1.7930 C.3 1 UNK 0.0310 12 H 2.4320 -0.5370 0.0820 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 3 1 3 2 12 1 4 2 3 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02320_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1370 -0.3690 -0.4730 C.3 1 UNK -0.0103 2 N -2.0360 -0.0370 0.6200 N.3 1 UNK -0.2621 3 C1 -2.7940 0.7070 1.6230 C.3 1 UNK 0.0904 4 C2 -0.6660 0.4760 0.5320 C.3 1 UNK 0.0543 5 C3 -0.7290 1.9520 0.1380 C.3 1 UNK 0.0170 6 C4 -2.6930 0.0430 -0.6840 C.3 1 UNK 0.1508 7 C5 -4.0460 -0.5180 -0.6240 C.1 1 UNK -0.0599 8 C6 -5.1540 -0.9770 -0.5810 C.1 1 UNK -0.0127 9 H 1.2260 -0.3100 -0.3280 H 1 UNK 0.0326 @BOND 1 1 9 1 2 1 4 1 3 2 6 1 4 2 4 1 5 2 3 1 6 4 5 1 7 6 7 1 8 7 8 3 @MOLECULE FDBF02321_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3210 0.2020 -0.1890 C.3 1 UNK 0.0772 2 C1 1.7410 0.5450 -0.6450 C.3 1 UNK 0.0070 3 O -1.2020 1.8140 0.5880 O.3 1 UNK -0.4487 4 C2 -0.6250 1.3310 -0.5550 C.2 1 UNK 0.3124 5 O1 -0.8190 1.7610 -1.6840 O.2 1 UNK -0.2505 6 C3 -2.1000 2.9140 0.4080 C.3 1 UNK 0.2085 7 C4 -2.6500 3.3270 1.7570 C.3 1 UNK 0.0513 8 H -0.0320 -0.7350 -0.6450 H 1 UNK 0.0428 @BOND 1 1 2 1 2 1 8 1 3 1 4 1 4 3 4 1 5 3 6 1 6 4 5 2 7 6 7 1 @MOLECULE FDBF02321_H_11 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1690 0.2340 0.1120 C.3 1 UNK 0.0710 2 C1 3.1320 1.2610 1.2420 C.3 1 UNK 0.0068 3 C2 2.6860 -1.1290 0.5990 C.3 1 UNK 0.0068 4 O 5.4500 -0.2830 0.5470 O.3 1 UNK -0.4525 5 C3 4.5840 0.0900 -0.4410 C.2 1 UNK 0.3121 6 O1 4.8900 0.3150 -1.6060 O.2 1 UNK -0.2505 7 C4 6.5880 -1.0380 0.1190 C.3 1 UNK 0.1691 8 C5 7.4660 -1.3460 1.3230 C.3 1 UNK 0.0473 9 C6 6.1160 -2.3050 -0.5780 C.3 1 UNK 0.0473 10 H 2.4880 0.5730 -0.6830 H 1 UNK 0.0425 @BOND 1 1 10 1 2 1 5 1 3 1 3 1 4 1 2 1 5 4 5 1 6 4 7 1 7 5 6 2 8 7 9 1 9 7 8 1 @MOLECULE FDBF02321_H_12 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1070 1.2810 -0.7480 C.3 1 UNK 0.0772 2 C1 -5.1520 1.9010 -1.6660 C.3 1 UNK 0.0070 3 O -4.3540 -1.0570 -0.8200 O.3 1 UNK -0.4525 4 C2 -3.6020 -0.0300 -1.3200 C.2 1 UNK 0.3123 5 O1 -2.6680 -0.1500 -2.1020 O.2 1 UNK -0.2505 6 C3 -3.9890 -2.3660 -1.2690 C.3 1 UNK 0.1691 7 C4 -4.7450 -2.6850 -2.5500 C.3 1 UNK 0.0473 8 C5 -4.2870 -3.3740 -0.1690 C.3 1 UNK 0.0473 9 H -3.2500 1.9630 -0.6470 H 1 UNK 0.0428 @BOND 1 1 2 1 2 1 4 1 3 1 9 1 4 3 4 1 5 3 6 1 6 4 5 2 7 6 7 1 8 6 8 1 @MOLECULE FDBF02321_H_13 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7450 -2.4220 -1.3430 C.3 1 UNK -0.0153 2 O -3.9240 -0.8660 1.5090 O.3 1 UNK -0.4485 3 C1 -3.7150 -2.0940 0.9510 C.2 1 UNK 0.3161 4 O1 -3.3410 -3.0980 1.5430 O.2 1 UNK -0.2501 5 C2 -3.6740 -0.7780 2.9150 C.3 1 UNK 0.2086 6 C3 -3.9500 0.6370 3.3770 C.3 1 UNK 0.0513 7 C4 -3.9990 -2.0350 -0.5400 C.3 1 UNK 0.0949 8 C5 -5.1620 -2.9750 -0.8570 C.3 1 UNK 0.0113 9 H -1.8680 -1.7900 -1.1400 H 1 UNK 0.0318 @BOND 1 1 9 1 2 1 7 1 3 2 3 1 4 2 5 1 5 3 7 1 6 3 4 2 7 5 6 1 8 7 8 1 @MOLECULE FDBF02321_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8890 1.7580 -0.6090 C.3 1 UNK 0.0772 2 C1 -2.1470 0.2510 -0.7620 C.3 1 UNK 0.0070 3 O -4.1680 2.2010 -0.2200 O.3 1 UNK -0.4487 4 C2 -2.9240 2.3620 0.3250 C.2 1 UNK 0.3124 5 O1 -2.6810 2.9100 1.3930 O.2 1 UNK -0.2505 6 C3 -5.2530 2.7310 0.5490 C.3 1 UNK 0.2085 7 C4 -6.5500 2.4730 -0.1860 C.3 1 UNK 0.0513 8 H -0.8960 1.9590 -0.1790 H 1 UNK 0.0428 @BOND 1 1 2 1 2 1 8 1 3 1 4 1 4 3 4 1 5 3 6 1 6 4 5 2 7 6 7 1 @MOLECULE FDBF02321_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6360 -0.4230 -0.0880 C.3 1 UNK 0.1051 2 C1 -0.6370 0.4190 -0.1210 C.3 1 UNK -0.0147 3 C2 5.3560 -0.8000 0.0240 C.3 1 UNK 0.0513 4 O 2.9800 -0.4120 -0.0330 O.3 1 UNK -0.4485 5 C3 1.8950 0.4180 -0.0750 C.2 1 UNK 0.3166 6 O1 1.9290 1.6400 -0.1060 O.2 1 UNK -0.2501 7 C4 4.2540 0.2400 -0.0240 C.3 1 UNK 0.2086 8 H -1.5520 -0.1910 -0.1000 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 5 1 3 2 8 1 4 3 7 1 5 4 5 1 6 4 7 1 7 5 6 2 @MOLECULE FDBF02321_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8400 3.1030 -1.5310 C.3 1 UNK 0.1051 2 O -2.7900 2.0560 -2.3200 O.3 1 UNK -0.4523 3 C1 -2.3080 2.8240 -1.3000 C.2 1 UNK 0.3165 4 O1 -2.9550 3.2520 -0.3540 O.2 1 UNK -0.2501 5 C2 -4.1840 1.7390 -2.2470 C.3 1 UNK 0.1691 6 C3 -4.4210 0.3760 -2.8780 C.3 1 UNK 0.0473 7 C4 -4.9830 2.8320 -2.9410 C.3 1 UNK 0.0473 8 C5 -0.0810 3.3800 -0.2310 C.3 1 UNK -0.0147 9 H -0.0750 2.5420 0.4820 H 1 UNK 0.0318 @BOND 1 1 3 1 2 1 8 1 3 2 5 1 4 2 3 1 5 3 4 2 6 5 7 1 7 5 6 1 8 8 9 1 @MOLECULE FDBF02321_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3990 0.3120 -0.7530 C.3 1 UNK -0.0147 2 C1 -2.0100 1.7960 -0.6450 C.3 1 UNK 0.1051 3 O -4.2450 2.4490 -0.3020 O.3 1 UNK -0.4485 4 C2 -2.9980 2.5190 0.2550 C.2 1 UNK 0.3166 5 O1 -2.7200 3.0790 1.3070 O.2 1 UNK -0.2501 6 C3 -5.2880 3.0980 0.4340 C.3 1 UNK 0.2086 7 C4 -6.5950 2.9310 -0.3110 C.3 1 UNK 0.0513 8 H -2.4480 -0.2310 0.2020 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 8 1 3 2 4 1 4 3 4 1 5 3 6 1 6 4 5 2 7 6 7 1 @MOLECULE FDBF02321_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2950 1.4380 0.0420 C.3 1 UNK 0.0710 2 C1 0.6330 2.4170 -0.9270 C.3 1 UNK 0.0068 3 C2 2.5270 2.0610 0.6890 C.3 1 UNK 0.0068 4 O 2.3320 -0.6990 0.1790 O.3 1 UNK -0.4487 5 C3 1.7070 0.1590 -0.6810 C.2 1 UNK 0.3122 6 O1 1.5260 -0.0410 -1.8760 O.2 1 UNK -0.2505 7 C4 2.8000 -1.9220 -0.3980 C.3 1 UNK 0.2085 8 C5 3.4630 -2.7530 0.6790 C.3 1 UNK 0.0513 9 H 0.5740 1.2040 0.8390 H 1 UNK 0.0425 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 1 9 1 5 4 5 1 6 4 7 1 7 5 6 2 8 7 8 1 @MOLECULE FDBF02321_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1700 2.2770 -2.6240 C.3 1 UNK 0.1096 2 C1 -0.0660 3.7740 -2.8600 C.3 1 UNK 0.0122 3 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4565 4 C2 0.1490 1.9030 -1.1950 C.2 1 UNK 0.3166 5 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2501 6 C3 0.2920 0.0400 0.2560 C.3 1 UNK 0.1479 7 C4 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0426 8 H 0.1470 -1.0500 0.2110 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 4 1 3 3 4 1 4 3 6 1 5 4 5 2 6 6 8 1 7 6 7 1 @MOLECULE FDBF02321_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1700 2.2770 -2.6240 C.3 1 UNK 0.1096 2 C1 -0.0660 3.7740 -2.8600 C.3 1 UNK 0.0122 3 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4565 4 C2 0.1490 1.9030 -1.1950 C.2 1 UNK 0.3166 5 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2501 6 C3 0.2920 0.0400 0.2560 C.3 1 UNK 0.1479 7 C4 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0426 8 H 1.3270 0.2810 0.5420 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 4 1 3 3 4 1 4 3 6 1 5 4 5 2 6 6 8 1 7 6 7 1 @MOLECULE FDBF02321_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1700 2.2770 -2.6240 C.3 1 UNK 0.1096 2 C1 -0.0660 3.7740 -2.8600 C.3 1 UNK 0.0122 3 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4488 4 C2 0.1490 1.9030 -1.1950 C.2 1 UNK 0.3170 5 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2501 6 C3 0.2920 0.0400 0.2560 C.3 1 UNK 0.2039 7 C4 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0212 8 H -1.7740 0.5350 1.0450 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 4 1 3 3 4 1 4 3 6 1 5 4 5 2 6 6 7 1 7 7 8 1 @MOLECULE FDBF02321_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8370 -1.9760 0.4680 C.3 1 UNK 0.0212 2 C1 -3.8190 -3.0340 -0.1390 C.3 1 UNK 0.0122 3 C2 -2.4970 -3.8000 -0.1250 C.3 1 UNK 0.1096 4 O -0.3450 -2.8460 -0.0190 O.3 1 UNK -0.4488 5 C3 -1.4080 -3.0460 -0.8500 C.2 1 UNK 0.3170 6 O1 -1.5060 -2.6550 -2.0060 O.2 1 UNK -0.2501 7 C4 0.7440 -2.1070 -0.5810 C.3 1 UNK 0.2039 8 H 2.6980 -1.4230 0.0650 H 1 UNK 0.0350 @BOND 1 1 7 1 2 1 8 1 3 2 3 1 4 3 5 1 5 4 5 1 6 4 7 1 7 5 6 2 @MOLECULE FDBF02322_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5200 2.5470 0.7280 O.2 1 UNK -0.2957 2 C -3.1210 1.4420 0.3310 C.2 1 UNK 0.1514 3 Cl -7.1680 -2.9100 -0.1780 Cl 1 UNK -0.0822 4 C1 -6.0000 -1.6550 -0.0310 C.ar 1 UNK 0.0577 5 C2 -5.3130 -1.4780 1.1700 C.ar 1 UNK 0.0115 6 C3 -4.3670 -0.4600 1.2890 C.ar 1 UNK 0.0034 7 C4 -4.1350 0.3520 0.2040 C.ar 1 UNK 0.0309 8 C5 -4.7950 0.2050 -0.9940 C.ar 1 UNK 0.0034 9 C6 -5.7410 -0.8130 -1.1130 C.ar 1 UNK 0.0115 10 H -2.0590 1.2910 0.0870 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 10 1 3 2 7 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02323_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9910 0.8560 -0.6140 C.ar 1 UNK 0.1383 2 C1 0.0710 -0.1950 -0.7470 C.ar 1 UNK 0.0363 3 C2 -1.2750 -0.0030 -0.4370 C.ar 1 UNK -0.0052 4 C3 -1.7170 1.2430 0.0090 C.ar 1 UNK -0.0449 5 C4 -0.8130 2.2960 0.1450 C.ar 1 UNK -0.0052 6 C5 0.5330 2.1040 -0.1650 C.ar 1 UNK 0.0363 7 C6 3.1690 0.2340 0.1120 C.3 1 UNK 0.1661 8 C7 3.1320 1.2610 1.2420 C.3 1 UNK 0.0472 9 C8 2.6860 -1.1290 0.5990 C.3 1 UNK 0.0472 10 O 2.2890 0.6710 -0.9150 O.3 1 UNK -0.4792 11 H -2.7790 1.3940 0.2530 H 1 UNK 0.0630 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 7 10 1 10 7 9 1 11 7 8 1 @MOLECULE FDBF02323_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9910 0.8560 -0.6140 C.ar 1 UNK 0.1378 2 C1 0.0710 -0.1950 -0.7470 C.ar 1 UNK 0.0369 3 C2 -1.2750 -0.0030 -0.4370 C.ar 1 UNK 0.0031 4 C3 -1.7170 1.2430 0.0090 C.ar 1 UNK 0.0002 5 C4 -0.8130 2.2960 0.1450 C.ar 1 UNK 0.0031 6 C5 0.5330 2.1040 -0.1650 C.ar 1 UNK 0.0369 7 C6 3.1690 0.2340 0.1120 C.3 1 UNK 0.1154 8 C7 3.1320 1.2610 1.2420 C.3 1 UNK 0.0392 9 C8 2.6860 -1.1290 0.5990 C.3 1 UNK 0.0392 10 O 2.2890 0.6710 -0.9150 O.3 1 UNK -0.4863 11 H 4.1890 0.1300 -0.2860 H 1 UNK 0.0745 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 11 1 10 7 9 1 11 7 8 1 @MOLECULE FDBF02324_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3630 1.1350 1.0720 O.3 1 UNK -0.3764 2 C 1.2950 1.4380 0.0420 C.3 1 UNK 0.1771 3 C1 0.6330 2.4170 -0.9270 C.3 1 UNK 0.0408 4 C2 2.5270 2.0610 0.6890 C.3 1 UNK 0.0408 5 O1 2.3320 -0.6990 0.1790 O.3 1 UNK -0.4469 6 C3 1.7070 0.1590 -0.6810 C.2 1 UNK 0.3412 7 O2 1.5260 -0.0410 -1.8760 O.2 1 UNK -0.2475 8 C4 2.8000 -1.9220 -0.3980 C.3 1 UNK 0.2086 9 C5 3.4630 -2.7530 0.6790 C.3 1 UNK 0.0513 10 H -0.5790 0.6570 0.7640 H 1 UNK 0.2109 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 6 1 5 2 4 1 6 5 6 1 7 5 8 1 8 6 7 2 9 8 9 1 @MOLECULE FDBF02324_H_2 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1690 0.2340 0.1120 C.3 1 UNK 0.1771 2 C1 3.1320 1.2610 1.2420 C.3 1 UNK 0.0408 3 C2 2.6860 -1.1290 0.5990 C.3 1 UNK 0.0408 4 O 5.4500 -0.2830 0.5470 O.3 1 UNK -0.4507 5 C3 4.5840 0.0900 -0.4410 C.2 1 UNK 0.3411 6 O1 4.8900 0.3150 -1.6060 O.2 1 UNK -0.2475 7 C4 6.5880 -1.0380 0.1190 C.3 1 UNK 0.1691 8 C5 7.4660 -1.3460 1.3230 C.3 1 UNK 0.0473 9 C6 6.1160 -2.3050 -0.5780 C.3 1 UNK 0.0473 10 O2 2.2890 0.6710 -0.9150 O.3 1 UNK -0.3764 11 H 1.2280 0.8230 -0.6690 H 1 UNK 0.2109 @BOND 1 1 10 1 2 1 5 1 3 1 3 1 4 1 2 1 5 4 5 1 6 4 7 1 7 5 6 2 8 7 9 1 9 7 8 1 10 10 11 1 @MOLECULE FDBF02325_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9910 0.8560 -0.6140 C.ar 1 UNK 0.1378 2 C1 0.0710 -0.1950 -0.7470 C.ar 1 UNK 0.0370 3 C2 -1.2750 -0.0030 -0.4370 C.ar 1 UNK 0.0064 4 C3 -1.7170 1.2430 0.0090 C.ar 1 UNK 0.0424 5 C4 -0.8130 2.2960 0.1450 C.ar 1 UNK 0.0064 6 C5 0.5330 2.1040 -0.1650 C.ar 1 UNK 0.0370 7 C6 3.1690 0.2340 0.1120 C.3 1 UNK 0.1154 8 C7 3.1320 1.2610 1.2420 C.3 1 UNK 0.0392 9 C8 2.6860 -1.1290 0.5990 C.3 1 UNK 0.0392 10 O -3.5200 2.5470 0.7280 O.2 1 UNK -0.2831 11 C9 -3.1210 1.4420 0.3310 C.2 1 UNK 0.2342 12 O1 2.2890 0.6710 -0.9150 O.3 1 UNK -0.4863 13 H 4.1890 0.1300 -0.2860 H 1 UNK 0.0745 @BOND 1 1 12 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 7 12 1 10 7 13 1 11 7 9 1 12 7 8 1 13 10 11 2 @MOLECULE FDBF02325_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9910 0.8560 -0.6140 C.ar 1 UNK 0.1384 2 C1 0.0710 -0.1950 -0.7470 C.ar 1 UNK 0.0370 3 C2 -1.2750 -0.0030 -0.4370 C.ar 1 UNK 0.0056 4 C3 -1.7170 1.2430 0.0090 C.ar 1 UNK 0.0310 5 C4 -0.8130 2.2960 0.1450 C.ar 1 UNK 0.0056 6 C5 0.5330 2.1040 -0.1650 C.ar 1 UNK 0.0370 7 C6 3.1690 0.2340 0.1120 C.3 1 UNK 0.1661 8 C7 3.1320 1.2610 1.2420 C.3 1 UNK 0.0472 9 C8 2.6860 -1.1290 0.5990 C.3 1 UNK 0.0472 10 O -3.5200 2.5470 0.7280 O.2 1 UNK -0.2957 11 C9 -3.1210 1.4420 0.3310 C.2 1 UNK 0.1514 12 O1 2.2890 0.6710 -0.9150 O.3 1 UNK -0.4792 13 H -3.8680 0.6400 0.2370 H 1 UNK 0.1082 @BOND 1 1 12 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 7 12 1 10 7 9 1 11 7 8 1 12 10 11 2 13 11 13 1 @MOLECULE FDBF02326_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6240 -2.6520 0.0010 O.2 1 UNK -0.2701 2 C 0.8090 -1.4500 -0.0500 C.2 1 UNK 0.2459 3 N -0.1090 -0.4090 -0.1300 N.am 1 UNK -0.2969 4 C1 0.5170 0.9070 -0.1740 C.3 1 UNK 0.1181 5 C2 1.9660 0.5620 -0.1110 C.ar 1 UNK 0.0186 6 C3 2.1350 -0.8210 -0.0390 C.ar 1 UNK 0.0523 7 C4 3.3790 -1.4190 0.0290 C.ar 1 UNK 0.0043 8 C5 4.4920 -0.5760 0.0230 C.ar 1 UNK 0.0015 9 C6 4.3370 0.8210 -0.0490 C.ar 1 UNK 0.0178 10 C7 3.0650 1.4000 -0.1180 C.ar 1 UNK 0.0868 11 N1 2.9210 2.7960 -0.1910 N.pl3 1 UNK -0.1283 12 H -1.1980 -0.5620 -0.1570 H 1 UNK 0.1501 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 3 12 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 1 @MOLECULE FDBF02326_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9380 2.5650 -0.0280 O.2 1 UNK -0.2697 2 C 1.0470 1.3550 0.0360 C.2 1 UNK 0.2519 3 N 0.0770 0.3780 0.1190 N.am 1 UNK -0.2483 4 C1 0.6090 -0.8930 0.1670 C.2 1 UNK 0.2519 5 O1 0.0580 -1.9760 0.2360 O.2 1 UNK -0.2697 6 C2 2.0600 -0.7150 0.1200 C.ar 1 UNK 0.0581 7 C3 2.3250 0.6440 0.0410 C.ar 1 UNK 0.0581 8 C4 3.6130 1.1350 -0.0210 C.ar 1 UNK 0.0047 9 C5 4.6520 0.2000 0.0010 C.ar 1 UNK 0.0001 10 C6 4.3830 -1.1810 0.0810 C.ar 1 UNK 0.0001 11 C7 3.0700 -1.6560 0.1420 C.ar 1 UNK 0.0047 12 H -1.0020 0.5890 0.1440 H 1 UNK 0.1581 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 12 1 5 3 4 am 6 4 6 1 7 4 5 2 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02326_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2679 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2711 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.1371 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2717 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2679 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0593 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0522 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0405 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0082 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0005 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 H 2.7320 -2.1630 0.3920 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 4 5 2 6 4 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02336_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0625 2 C1 5.6340 -2.4690 0.2460 C.3 1 UNK 0.0053 3 C2 6.5560 -3.1840 -0.7410 C.3 1 UNK 0.0002 4 C3 7.3290 -4.3080 -0.0690 C.3 1 UNK 0.0000 5 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2086 6 C4 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2468 7 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2086 8 H 3.3670 0.1770 0.0690 H 1 UNK 0.1024 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 5 6 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF02343_H_10 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0776 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0345 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0558 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1525 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0940 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2753 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 13 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1990 14 C9 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3124 15 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1990 16 C10 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0190 17 H -2.2840 1.4520 -0.5720 H 1 UNK 0.0317 @BOND 1 1 14 1 2 2 11 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 9 1 7 4 5 1 8 5 16 1 9 5 6 1 10 6 7 2 11 6 8 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 14 1 16 13 14 1 17 14 15 1 18 16 17 1 @MOLECULE FDBF02343_H_11 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0673 2 C1 5.6340 -2.4690 0.2460 C.3 1 UNK -0.0206 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0352 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0670 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1532 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0082 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2753 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 14 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1990 15 C10 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3119 16 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1990 17 H 6.2980 -2.9830 -0.4650 H 1 UNK 0.0314 @BOND 1 1 2 1 2 1 15 1 3 2 17 1 4 3 12 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 10 1 9 5 6 1 10 6 7 1 11 7 8 2 12 7 9 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 15 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF02343_H_12 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0718 2 C1 5.6340 -2.4690 0.2460 C.3 1 UNK 0.0060 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.1252 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0309 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0379 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1489 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2963 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0937 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0078 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2753 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 14 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1990 15 C10 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3122 16 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1990 17 H -1.4800 2.3260 -1.1290 H 1 UNK 0.0391 @BOND 1 1 2 1 2 1 15 1 3 3 12 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 10 1 8 5 6 1 9 6 17 1 10 6 7 1 11 7 8 2 12 7 9 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 15 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF02343_H_13 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0457 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0600 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2750 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 13 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1993 14 C9 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3084 15 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1993 16 C10 -2.4520 1.1590 -0.3030 C.3 1 UNK 0.0004 17 C11 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0074 18 H 5.4090 -2.1570 0.0510 H 1 UNK 0.0370 @BOND 1 1 18 1 2 1 14 1 3 2 11 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 9 1 8 4 5 1 9 5 17 1 10 5 6 1 11 6 7 2 12 6 8 1 13 9 10 1 14 10 11 1 15 11 12 1 16 11 14 1 17 13 14 1 18 14 15 1 19 16 17 1 @MOLECULE FDBF02343_H_14 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0776 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0597 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2753 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 13 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1990 14 C9 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3124 15 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1990 16 C10 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0260 17 C11 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0029 18 H -3.4290 0.8030 -0.6610 H 1 UNK 0.0313 @BOND 1 1 14 1 2 2 11 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 9 1 7 4 5 1 8 5 17 1 9 5 6 1 10 6 7 2 11 6 8 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 14 1 16 13 14 1 17 14 15 1 18 16 17 1 19 16 18 1 @MOLECULE FDBF02343_H_15 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 0.6630 -0.8000 C.3 1 UNK -0.0264 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3301 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0600 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0652 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2810 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1892 13 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1928 14 C9 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3714 15 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1928 16 C10 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0041 17 C11 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0071 18 H -4.2750 -0.0820 -0.1370 H 1 UNK 0.0313 @BOND 1 1 16 1 2 1 18 1 3 2 11 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 9 1 8 4 5 1 9 5 17 1 10 5 6 1 11 6 7 2 12 6 8 1 13 9 10 1 14 10 11 1 15 11 12 1 16 11 14 1 17 13 14 1 18 14 15 1 19 16 17 1 @MOLECULE FDBF02343_H_16 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 0.6630 -0.8000 C.3 1 UNK 0.0000 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3304 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0600 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0646 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2719 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1897 13 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2033 14 C9 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2954 15 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2033 16 C10 -2.4520 1.1590 -0.3030 C.3 1 UNK 0.0004 17 C11 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0074 18 H 4.5880 -1.1600 -0.1730 H 1 UNK 0.1076 @BOND 1 1 16 1 2 2 11 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 9 1 7 4 5 1 8 5 17 1 9 5 6 1 10 6 7 2 11 6 8 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 14 1 16 13 14 1 17 14 18 1 18 14 15 1 19 16 17 1 @MOLECULE FDBF02343_H_17 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0673 2 C1 5.6340 -2.4690 0.2460 C.3 1 UNK -0.0206 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0601 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2753 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 14 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1990 15 C10 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3119 16 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1990 17 C11 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0078 18 H 6.2980 -2.9830 -0.4650 H 1 UNK 0.0314 @BOND 1 1 2 1 2 1 15 1 3 2 18 1 4 3 12 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 10 1 9 5 6 1 10 6 17 1 11 6 7 1 12 7 8 2 13 7 9 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 15 1 18 14 15 1 19 15 16 1 @MOLECULE FDBF02343_H_18 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0718 2 C1 5.6340 -2.4690 0.2460 C.3 1 UNK 0.0060 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0345 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0558 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1525 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0940 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2753 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 14 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1990 15 C10 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3122 16 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1990 17 C11 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0190 18 H -2.2840 1.4520 -0.5720 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 15 1 3 3 12 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 10 1 8 5 6 1 9 6 17 1 10 6 7 1 11 7 8 2 12 7 9 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 15 1 17 14 15 1 18 15 16 1 19 17 18 1 @MOLECULE FDBF02343_H_19 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 0.6630 -0.8000 C.3 1 UNK -0.0264 2 C1 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0776 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0600 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2753 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 14 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1990 15 C10 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3124 16 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1990 17 C11 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0041 18 C12 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0071 19 H -4.2750 -0.0820 -0.1370 H 1 UNK 0.0313 @BOND 1 1 17 1 2 1 19 1 3 2 15 1 4 3 12 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 10 1 9 5 6 1 10 6 18 1 11 6 7 1 12 7 8 2 13 7 9 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 15 1 18 14 15 1 19 15 16 1 20 17 18 1 @MOLECULE FDBF02343_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3301 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.1252 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0309 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0379 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1489 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2963 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0937 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0078 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0652 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2810 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1892 12 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1928 13 C8 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3714 14 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1928 15 H -1.4800 2.3260 -1.1290 H 1 UNK 0.0391 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 15 1 8 4 5 1 9 5 6 2 10 5 7 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 13 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF02343_H_20 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 0.6630 -0.8000 C.3 1 UNK 0.0000 2 C1 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0457 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0600 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2750 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 14 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1993 15 C10 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3084 16 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1993 17 C11 -2.4520 1.1590 -0.3030 C.3 1 UNK 0.0004 18 C12 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0074 19 H 5.4090 -2.1570 0.0510 H 1 UNK 0.0370 @BOND 1 1 17 1 2 2 19 1 3 2 15 1 4 3 12 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 10 1 9 5 6 1 10 6 18 1 11 6 7 1 12 7 8 2 13 7 9 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 15 1 18 14 15 1 19 15 16 1 20 17 18 1 @MOLECULE FDBF02343_H_21 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0673 2 C1 5.6340 -2.4690 0.2460 C.3 1 UNK -0.0206 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0600 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2753 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 14 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1990 15 C10 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3119 16 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1990 17 C11 -2.4520 1.1590 -0.3030 C.3 1 UNK 0.0004 18 C12 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0074 19 H 6.2980 -2.9830 -0.4650 H 1 UNK 0.0314 @BOND 1 1 2 1 2 1 15 1 3 2 19 1 4 3 12 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 10 1 9 5 6 1 10 6 18 1 11 6 7 1 12 7 8 2 13 7 9 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 15 1 18 14 15 1 19 15 16 1 20 17 18 1 @MOLECULE FDBF02343_H_22 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0718 2 C1 5.6340 -2.4690 0.2460 C.3 1 UNK 0.0060 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0597 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2753 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 14 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1990 15 C10 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3122 16 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1990 17 C11 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0260 18 C12 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0029 19 H -3.4290 0.8030 -0.6610 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 15 1 3 3 12 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 10 1 8 5 6 1 9 6 18 1 10 6 7 1 11 7 8 2 12 7 9 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 15 1 17 14 15 1 18 15 16 1 19 17 18 1 20 17 19 1 @MOLECULE FDBF02343_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3304 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0352 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0670 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1532 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0646 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2719 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1897 12 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2033 13 C8 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2954 14 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2033 15 H 4.5880 -1.1600 -0.1730 H 1 UNK 0.1076 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 2 9 5 7 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 13 1 14 12 13 1 15 13 15 1 16 13 14 1 @MOLECULE FDBF02343_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3304 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0601 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0646 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2719 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1897 12 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2033 13 C8 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2954 14 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2033 15 C9 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0078 16 H 4.5880 -1.1600 -0.1730 H 1 UNK 0.1076 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 15 1 8 4 5 1 9 5 6 2 10 5 7 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 13 1 15 12 13 1 16 13 16 1 17 13 14 1 @MOLECULE FDBF02343_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3301 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0345 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0558 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1525 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0940 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0652 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2810 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1892 12 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1928 13 C8 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3714 14 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1928 15 C9 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0190 16 H -2.2840 1.4520 -0.5720 H 1 UNK 0.0317 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 15 1 8 4 5 1 9 5 6 2 10 5 7 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 13 1 15 12 13 1 16 13 14 1 17 15 16 1 @MOLECULE FDBF02343_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0457 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0352 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0670 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1532 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0082 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2750 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 13 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1993 14 C9 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3084 15 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1993 16 H 5.4090 -2.1570 0.0510 H 1 UNK 0.0370 @BOND 1 1 16 1 2 1 14 1 3 2 11 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 9 1 8 4 5 1 9 5 6 1 10 6 7 2 11 6 8 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 14 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF02343_H_6 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0776 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.1252 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0309 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0379 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1489 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2963 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0937 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0078 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2753 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 13 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1990 14 C9 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3124 15 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1990 16 H -1.4800 2.3260 -1.1290 H 1 UNK 0.0391 @BOND 1 1 14 1 2 2 11 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 9 1 7 4 5 1 8 5 16 1 9 5 6 1 10 6 7 2 11 6 8 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 14 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF02343_H_7 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3304 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0600 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0646 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2719 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1897 12 F 4.6830 -0.0980 1.5400 F 1 UNK -0.2033 13 C8 3.9410 -0.6320 0.5430 C.3 1 UNK 0.2954 14 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.2033 15 C9 -2.4520 1.1590 -0.3030 C.3 1 UNK 0.0004 16 C10 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0074 17 H 4.5880 -1.1600 -0.1730 H 1 UNK 0.1076 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 16 1 8 4 5 1 9 5 6 2 10 5 7 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 13 1 15 12 13 1 16 13 17 1 17 13 14 1 18 15 16 1 @MOLECULE FDBF02343_H_8 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3301 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0597 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0652 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2810 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1892 12 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1928 13 C8 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3714 14 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1928 15 C9 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0260 16 C10 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0029 17 H -3.4290 0.8030 -0.6610 H 1 UNK 0.0313 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 16 1 8 4 5 1 9 5 6 2 10 5 7 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 13 1 15 12 13 1 16 13 14 1 17 15 16 1 18 15 17 1 @MOLECULE FDBF02343_H_9 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0457 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3302 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0601 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0650 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2750 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1894 13 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1993 14 C9 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3084 15 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1993 16 C10 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0078 17 H 5.4090 -2.1570 0.0510 H 1 UNK 0.0370 @BOND 1 1 17 1 2 1 14 1 3 2 11 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 9 1 8 4 5 1 9 5 16 1 10 5 6 1 11 6 7 2 12 6 8 1 13 9 10 1 14 10 11 1 15 11 12 1 16 11 14 1 17 13 14 1 18 14 15 1 @MOLECULE FDBF02344_H_10 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3369 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.1251 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0352 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0670 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1532 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0076 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0551 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2007 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1997 12 H 3.7170 -0.3170 0.3580 H 1 UNK 0.0946 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 2 9 5 7 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 @MOLECULE FDBF02344_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3369 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.1251 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0601 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0940 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0076 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0551 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2007 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1997 12 C8 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0078 13 H 3.7170 -0.3170 0.3580 H 1 UNK 0.0946 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 12 1 8 4 5 1 9 5 6 2 10 5 7 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 13 1 @MOLECULE FDBF02344_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3306 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0345 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0558 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1525 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0940 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0644 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2688 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1899 12 C8 -1.8550 2.1980 -1.2560 C.3 1 UNK -0.0190 13 H -2.2840 1.4520 -0.5720 H 1 UNK 0.0317 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 12 1 8 4 5 1 9 5 6 2 10 5 7 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF02344_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3369 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.1251 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0600 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0940 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0076 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0551 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2007 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1997 12 C8 -2.4520 1.1590 -0.3030 C.3 1 UNK 0.0004 13 C9 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0074 14 H 3.7170 -0.3170 0.3580 H 1 UNK 0.0946 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 13 1 8 4 5 1 9 5 6 2 10 5 7 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 14 1 15 12 13 1 @MOLECULE FDBF02344_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3306 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0597 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0644 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2688 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1899 12 C8 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0260 13 C9 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0029 14 H -3.4290 0.8030 -0.6610 H 1 UNK 0.0313 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 13 1 8 4 5 1 9 5 6 2 10 5 7 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 15 12 14 1 @MOLECULE FDBF02344_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 0.6630 -0.8000 C.3 1 UNK -0.0264 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3306 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0600 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0644 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2688 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1899 13 C9 -2.4520 1.1590 -0.3030 C.3 1 UNK -0.0041 14 C10 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0071 15 H -4.2750 -0.0820 -0.1370 H 1 UNK 0.0313 @BOND 1 1 13 1 2 1 15 1 3 2 11 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 9 1 8 4 5 1 9 5 14 1 10 5 6 1 11 6 7 2 12 6 8 1 13 9 10 1 14 10 11 1 15 11 12 1 16 13 14 1 @MOLECULE FDBF02344_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 0.6630 -0.8000 C.3 1 UNK 0.0000 2 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3369 3 C1 1.5180 2.1400 0.4000 C.3 1 UNK 0.1251 4 C2 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 5 C3 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0600 6 C4 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 7 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 8 C5 0.6510 2.8170 1.4530 C.3 1 UNK 0.0940 9 C6 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0076 10 C7 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0551 11 C8 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2007 12 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1997 13 C9 -2.4520 1.1590 -0.3030 C.3 1 UNK 0.0004 14 C10 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0074 15 H 3.7170 -0.3170 0.3580 H 1 UNK 0.0946 @BOND 1 1 13 1 2 2 11 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 9 1 7 4 5 1 8 5 14 1 9 5 6 1 10 6 7 2 11 6 8 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 15 1 16 13 14 1 @MOLECULE FDBF02344_H_7 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 0.6630 -0.8000 C.3 1 UNK -0.0045 2 C1 -4.4570 -0.3740 0.1230 C.3 1 UNK -0.0264 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3306 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.1255 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0600 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0941 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0081 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0644 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2688 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1899 14 C10 -2.4520 1.1590 -0.3030 C.3 1 UNK 0.0001 15 C11 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0074 16 H -5.4440 -0.7450 -0.1890 H 1 UNK 0.0313 @BOND 1 1 14 1 2 1 2 1 3 2 16 1 4 3 12 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 10 1 9 5 6 1 10 6 15 1 11 6 7 1 12 7 8 2 13 7 9 1 14 10 11 1 15 11 12 1 16 12 13 1 17 14 15 1 @MOLECULE FDBF02344_H_8 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8110 0.6630 -0.8000 C.3 1 UNK 0.0000 2 C1 -4.4570 -0.3740 0.1230 C.3 1 UNK 0.0000 3 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3369 4 C2 1.5180 2.1400 0.4000 C.3 1 UNK 0.1251 5 C3 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0348 6 C4 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0600 7 C5 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1528 8 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2960 9 C6 0.6510 2.8170 1.4530 C.3 1 UNK 0.0940 10 C7 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0076 11 C8 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0551 12 C9 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2007 13 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1997 14 C10 -2.4520 1.1590 -0.3030 C.3 1 UNK 0.0004 15 C11 -1.8550 2.1980 -1.2560 C.3 1 UNK 0.0074 16 H 3.7170 -0.3170 0.3580 H 1 UNK 0.0946 @BOND 1 1 14 1 2 1 2 1 3 3 12 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 10 1 8 5 6 1 9 6 15 1 10 6 7 1 11 7 8 2 12 7 9 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 16 1 17 14 15 1 @MOLECULE FDBF02344_H_9 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3640 1.1260 0.9190 O.3 1 UNK -0.3306 2 C 1.5180 2.1400 0.4000 C.3 1 UNK 0.1252 3 C1 0.4920 1.5220 -0.5450 C.3 1 UNK 0.0309 4 C2 -0.4900 2.6660 -0.7900 C.3 1 UNK 0.0379 5 C3 -0.5190 3.2780 0.6060 C.2 1 UNK 0.1489 6 O1 -1.3800 4.0520 1.0040 O.2 1 UNK -0.2963 7 C4 0.6510 2.8170 1.4530 C.3 1 UNK 0.0937 8 C5 1.2160 0.9370 -1.7460 C.3 1 UNK 0.0078 9 C6 2.2410 -0.0840 -1.2310 C.3 1 UNK 0.0644 10 C7 3.1430 0.4930 -0.1160 C.3 1 UNK 0.2688 11 O2 4.0630 1.4090 -0.7180 O.3 1 UNK -0.1899 12 H -1.4800 2.3260 -1.1290 H 1 UNK 0.0391 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 12 1 8 4 5 1 9 5 6 2 10 5 7 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF02346_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.0160 0.6310 2.4620 O.3 1 UNK -0.3514 2 C -8.3290 0.8640 2.9490 C.3 1 UNK 0.1741 3 O1 -4.5930 0.3280 0.7040 O.3 1 UNK -0.3535 4 C1 -5.2790 1.5550 1.0020 C.3 1 UNK 0.1175 5 C2 -6.7960 1.3000 1.2160 C.3 1 UNK 0.1385 6 C3 -7.4310 0.4440 0.1140 C.3 1 UNK 0.0403 7 C4 -6.5760 -0.7930 -0.1690 C.3 1 UNK 0.1798 8 O2 -7.0860 -1.4900 -1.3010 O.3 1 UNK -0.2207 9 C5 -5.1080 -0.4250 -0.3930 C.3 1 UNK 0.1745 10 C6 -4.6320 2.0810 2.2970 C.3 1 UNK 0.0321 11 C7 -5.0040 2.5940 -0.0990 C.3 1 UNK 0.0321 12 H -7.5380 1.0320 -0.8090 H 1 UNK 0.0366 @BOND 1 1 5 1 2 1 2 1 3 3 9 1 4 3 4 1 5 4 11 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 12 1 10 6 7 1 11 7 8 1 12 7 9 1 @MOLECULE FDBF02346_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.0160 0.6310 2.4620 O.3 1 UNK -0.3511 2 C -8.3290 0.8640 2.9490 C.3 1 UNK 0.1741 3 O1 -4.5930 0.3280 0.7040 O.3 1 UNK -0.3602 4 C1 -5.2790 1.5550 1.0020 C.3 1 UNK 0.1173 5 C2 -6.7960 1.3000 1.2160 C.3 1 UNK 0.1425 6 C3 -7.4310 0.4440 0.1140 C.3 1 UNK 0.0670 7 C4 -6.5760 -0.7930 -0.1690 C.3 1 UNK 0.1774 8 O2 -7.0860 -1.4900 -1.3010 O.3 1 UNK -0.2208 9 C5 -5.1080 -0.4250 -0.3930 C.3 1 UNK 0.1240 10 C6 -4.6320 2.0810 2.2970 C.3 1 UNK 0.0321 11 C7 -5.0040 2.5940 -0.0990 C.3 1 UNK 0.0321 12 H -4.5120 -1.3410 -0.5180 H 1 UNK 0.0654 @BOND 1 1 5 1 2 1 2 1 3 3 9 1 4 3 4 1 5 4 11 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 9 1 12 9 12 1 @MOLECULE FDBF02349_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.6710 1.3320 1.2000 C.3 1 UNK 0.0549 2 O 9.7490 -0.7540 -0.4260 O.3 1 UNK -0.2869 3 C1 8.4080 -0.7440 -0.1880 C.ar 1 UNK 0.1920 4 C2 7.8310 0.2530 0.6000 C.ar 1 UNK 0.0205 5 C3 6.4560 0.2490 0.8340 C.ar 1 UNK -0.0091 6 C4 5.6580 -0.7530 0.2810 C.ar 1 UNK -0.0452 7 C5 6.2340 -1.7490 -0.5070 C.ar 1 UNK -0.0051 8 C6 7.6090 -1.7450 -0.7410 C.ar 1 UNK 0.0411 9 C7 8.5250 2.6540 0.4870 C.2 1 UNK -0.0298 10 C8 9.4740 3.3600 -0.1550 C.2 1 UNK -0.0475 11 C9 10.8910 2.8530 -0.2150 C.3 1 UNK 0.0260 12 C10 9.2580 4.6760 -0.8470 C.3 1 UNK 0.0260 13 H 4.5730 -0.7560 0.4650 H 1 UNK 0.0630 @BOND 1 1 9 1 2 1 4 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 13 1 10 7 8 ar 11 9 10 2 12 10 12 1 13 10 11 1 @MOLECULE FDBF02351_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1710 -2.3620 0.8860 O.2 1 UNK -0.4212 2 C -0.7050 -1.8060 -0.0690 C.ar 1 UNK 0.1472 3 C1 -2.0700 -1.9970 0.1540 C.ar 1 UNK 0.0052 4 C2 -2.9850 -1.4540 -0.7400 C.ar 1 UNK -0.0461 5 C3 -2.5300 -0.7240 -1.8360 C.ar 1 UNK -0.0083 6 C4 -1.1570 -0.5420 -2.0460 C.ar 1 UNK 0.0056 7 C5 -0.2160 -1.0920 -1.1640 C.ar 1 UNK 0.0734 8 C6 1.2400 -0.9570 -1.3000 C.ar 1 UNK 0.2051 9 O1 1.6620 -0.2680 -2.4160 O.3 1 UNK -0.2862 10 C7 2.0600 -1.4730 -0.3730 C.ar 1 UNK 0.1243 11 C8 1.5480 -2.2110 0.8030 C.ar 1 UNK 0.3492 12 O2 2.2920 -2.6750 1.6610 O.2 1 UNK -0.2444 13 C9 -2.5470 -2.7710 1.3390 C.3 1 UNK 0.0336 14 H -4.0670 -1.5840 -0.5920 H 1 UNK 0.0628 @BOND 1 1 2 ar 2 1 11 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 4 14 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 1 13 8 10 ar 14 10 11 ar 15 11 12 2 @MOLECULE FDBF02351_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1710 -2.3620 0.8860 O.2 1 UNK -0.4216 2 C -0.7050 -1.8060 -0.0690 C.ar 1 UNK 0.1477 3 C1 -2.0700 -1.9970 0.1540 C.ar 1 UNK 0.0129 4 C2 -2.9850 -1.4540 -0.7400 C.ar 1 UNK -0.0012 5 C3 -2.5300 -0.7240 -1.8360 C.ar 1 UNK -0.0000 6 C4 -1.1570 -0.5420 -2.0460 C.ar 1 UNK 0.0062 7 C5 -0.2160 -1.0920 -1.1640 C.ar 1 UNK 0.0728 8 C6 1.2400 -0.9570 -1.3000 C.ar 1 UNK 0.1970 9 O1 1.6620 -0.2680 -2.4160 O.3 1 UNK -0.2869 10 C7 2.0600 -1.4730 -0.3730 C.ar 1 UNK 0.0703 11 C8 1.5480 -2.2110 0.8030 C.ar 1 UNK 0.3409 12 O2 2.2920 -2.6750 1.6610 O.2 1 UNK -0.2451 13 C9 -2.5470 -2.7710 1.3390 C.3 1 UNK 0.0342 14 H 3.1550 -1.3840 -0.4350 H 1 UNK 0.0728 @BOND 1 1 2 ar 2 1 11 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 1 12 8 10 ar 13 10 14 1 14 10 11 ar 15 11 12 2 @MOLECULE FDBF02355_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1090 2.1340 0.3520 O.2 1 UNK -0.2793 2 C -2.3370 1.1840 0.1990 C.2 1 UNK 0.2041 3 N -0.9550 1.2520 0.4040 N.am 1 UNK -0.2724 4 C1 -0.0670 0.0950 0.2420 C.3 1 UNK 0.1178 5 C2 1.3740 0.3890 0.6720 C.3 1 UNK 0.1174 6 N1 1.7940 1.6530 0.0500 N.am 1 UNK -0.2740 7 C3 3.1510 1.7660 -0.4740 C.3 1 UNK 0.0984 8 C4 3.4960 0.5750 -1.3550 C.3 1 UNK 0.0476 9 C5 3.2920 -0.7080 -0.5980 C.ar 1 UNK -0.0228 10 C6 2.2800 -0.7930 0.3760 C.ar 1 UNK -0.0065 11 C7 2.1120 -1.9960 1.0790 C.ar 1 UNK -0.0029 12 C8 2.9170 -3.1020 0.8010 C.ar 1 UNK -0.0003 13 C9 3.8980 -3.0200 -0.1820 C.ar 1 UNK -0.0003 14 C10 4.0840 -1.8290 -0.8820 C.ar 1 UNK -0.0045 15 C11 0.9760 2.7770 0.1580 C.2 1 UNK 0.2462 16 O1 1.3180 3.9240 -0.1310 O.2 1 UNK -0.2730 17 C12 -0.3590 2.5160 0.8290 C.3 1 UNK 0.1791 18 H -2.7330 0.2080 -0.1170 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 18 1 3 2 3 am 4 3 4 1 5 3 17 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 6 15 am 11 7 8 1 12 8 9 1 13 9 14 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 15 16 2 20 15 17 1 @MOLECULE FDBF02356_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1830 -2.1400 0.8390 C.3 1 UNK 0.0721 2 C1 3.6660 -3.3290 -0.0130 C.3 1 UNK 0.0188 3 F 8.0960 1.8370 0.4190 F 1 UNK -0.2376 4 C2 6.9380 1.1310 0.5260 C.3 1 UNK 0.1575 5 C3 7.0080 -0.2060 -0.2460 C.3 1 UNK 0.0117 6 C4 5.7310 -1.0300 0.0440 C.3 1 UNK 0.0149 7 C5 4.4960 -0.1560 0.3590 C.3 1 UNK 0.0643 8 N 3.2590 -0.9000 0.0510 N.3 1 UNK -0.2727 9 C6 2.0560 -0.1050 0.3520 C.3 1 UNK 0.0909 10 C7 2.0190 1.1590 -0.5280 C.3 1 UNK 0.1764 11 C8 3.2880 1.9260 -0.2880 C.2 1 UNK 0.1634 12 O 3.2810 3.1030 0.0350 O.2 1 UNK -0.2954 13 C9 4.5680 1.1550 -0.4550 C.3 1 UNK 0.0755 14 C10 5.7860 2.0010 -0.0210 C.3 1 UNK 0.0436 15 O1 0.0140 2.2470 -1.1630 O.co2 1 UNK -0.2451 16 C11 0.7930 1.9700 -0.2120 C.2 1 UNK 0.3727 17 O2 0.6020 2.3300 0.9800 O.co2 1 UNK -0.2451 18 H 7.9040 -0.7810 0.0290 H 1 UNK 0.0343 @BOND 1 1 2 1 2 1 8 1 3 3 4 1 4 4 5 1 5 4 14 1 6 5 18 1 7 5 6 1 8 6 7 1 9 7 13 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 16 1 15 11 13 1 16 11 12 2 17 13 14 1 18 15 16 ar 19 16 17 ar @MOLECULE FDBF02358_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1080 0.6050 1.3570 O.3 1 UNK -0.4363 2 C -1.3430 0.2280 1.8030 C.2 1 UNK 0.2960 3 O1 -1.6710 0.1160 2.9790 O.2 1 UNK -0.2546 4 C1 0.8580 0.8850 2.3750 C.3 1 UNK 0.2847 5 C2 2.1990 0.5760 1.8810 C.1 1 UNK -0.0306 6 C3 3.3010 0.3230 1.4760 C.1 1 UNK -0.0105 7 H -2.0140 0.0420 0.9520 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 4 1 3 2 7 1 4 2 3 2 5 4 5 1 6 5 6 3 @MOLECULE FDBF02358_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1080 0.6050 1.3570 O.3 1 UNK -0.4262 2 C -1.3430 0.2280 1.8030 C.2 1 UNK 0.4191 3 O1 -1.6710 0.1160 2.9790 O.2 1 UNK -0.2375 4 C1 0.8580 0.8850 2.3750 C.3 1 UNK 0.2844 5 C2 2.1990 0.5760 1.8810 C.1 1 UNK -0.0478 6 C3 3.3010 0.3230 1.4760 C.1 1 UNK -0.1149 7 H 4.3120 0.0910 1.1090 H 1 UNK 0.1229 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 5 1 5 5 6 3 6 6 7 1 @MOLECULE FDBF02359_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1080 0.6050 1.3570 O.3 1 UNK -0.4364 2 C -1.3430 0.2280 1.8030 C.2 1 UNK 0.2960 3 O1 -1.6710 0.1160 2.9790 O.2 1 UNK -0.2546 4 C1 0.8580 0.8850 2.3750 C.3 1 UNK 0.2838 5 C2 4.6480 0.0130 0.9870 C.3 1 UNK 0.0901 6 C3 2.1990 0.5760 1.8810 C.1 1 UNK -0.0438 7 C4 3.3010 0.3230 1.4760 C.1 1 UNK -0.0864 8 H -2.0140 0.0420 0.9520 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 4 1 3 2 8 1 4 2 3 2 5 4 6 1 6 5 7 1 7 6 7 3 @MOLECULE FDBF02359_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1080 0.6050 1.3570 O.3 1 UNK -0.4262 2 C -1.3430 0.2280 1.8030 C.2 1 UNK 0.4191 3 O1 -1.6710 0.1160 2.9790 O.2 1 UNK -0.2375 4 C1 0.8580 0.8850 2.3750 C.3 1 UNK 0.2847 5 C2 4.6480 0.0130 0.9870 C.3 1 UNK 0.0503 6 C3 2.1990 0.5760 1.8810 C.1 1 UNK -0.0441 7 C4 3.3010 0.3230 1.4760 C.1 1 UNK -0.0921 8 H 4.7080 0.1390 -0.1040 H 1 UNK 0.0458 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 6 1 5 5 8 1 6 5 7 1 7 6 7 3 @MOLECULE FDBF02360_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.7280 0.1790 -0.4580 N.3 1 UNK -0.2321 2 C 4.6480 0.0130 0.9870 C.3 1 UNK 0.1612 3 C1 2.1990 0.5760 1.8810 C.1 1 UNK -0.0127 4 C2 3.3010 0.3230 1.4760 C.1 1 UNK -0.0589 5 H 4.0180 -0.4900 -0.9650 H 1 UNK 0.1425 @BOND 1 1 5 1 2 1 2 1 3 2 4 1 4 3 4 3 @MOLECULE FDBF02360_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.7280 0.1790 -0.4580 N.3 1 UNK -0.1160 2 C 4.6480 0.0130 0.9870 C.3 1 UNK 0.1842 3 C1 2.1990 0.5760 1.8810 C.1 1 UNK -0.1170 4 C2 3.3010 0.3230 1.4760 C.1 1 UNK -0.0740 5 H 1.1900 0.8080 2.2530 H 1 UNK 0.1229 @BOND 1 1 2 1 2 2 4 1 3 3 4 3 4 3 5 1 @MOLECULE FDBF02360_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6180 -0.2930 0.0590 N.3 1 UNK -0.2321 2 C -4.0190 -0.3330 -0.1260 C.1 1 UNK -0.0589 3 C1 -4.9730 -0.9220 -0.5550 C.1 1 UNK -0.0127 4 C2 -2.8580 0.3910 0.4020 C.3 1 UNK 0.1612 5 H -0.7460 0.2540 0.4460 H 1 UNK 0.1425 @BOND 1 1 4 1 2 1 5 1 3 2 3 3 4 2 4 1 @MOLECULE FDBF02361_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0360 -0.0370 0.6200 N.3 1 UNK -0.2655 2 C -2.7940 0.7070 1.6230 C.3 1 UNK 0.0901 3 C1 -0.6660 0.4760 0.5320 C.3 1 UNK 0.0363 4 C2 -0.7290 1.9520 0.1380 C.3 1 UNK 0.0127 5 C3 -2.6930 0.0430 -0.6840 C.3 1 UNK 0.1505 6 C4 -4.0460 -0.5180 -0.6240 C.1 1 UNK -0.0599 7 C5 -5.1540 -0.9770 -0.5810 C.1 1 UNK -0.0127 8 H -0.0920 -0.1280 -0.1860 H 1 UNK 0.0485 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 3 8 1 5 3 4 1 6 5 6 1 7 6 7 3 @MOLECULE FDBF02361_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.7280 0.1790 -0.4580 N.3 1 UNK -0.2864 2 C 6.0900 -0.0730 -0.9330 C.3 1 UNK 0.0693 3 C1 7.0800 0.8860 -0.2950 C.3 1 UNK 0.0185 4 C2 4.6480 0.0130 0.9870 C.3 1 UNK 0.1473 5 C3 2.1990 0.5760 1.8810 C.1 1 UNK -0.0127 6 C4 3.3010 0.3230 1.4760 C.1 1 UNK -0.0602 7 H 4.0180 -0.4900 -0.9650 H 1 UNK 0.1242 @BOND 1 1 7 1 2 1 2 1 3 1 4 1 4 2 3 1 5 4 6 1 6 5 6 3 @MOLECULE FDBF02361_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.7280 0.1790 -0.4580 N.3 1 UNK -0.2041 2 C 6.0900 -0.0730 -0.9330 C.3 1 UNK 0.0899 3 C1 7.0800 0.8860 -0.2950 C.3 1 UNK 0.0203 4 C2 4.6480 0.0130 0.9870 C.3 1 UNK 0.1639 5 C3 2.1990 0.5760 1.8810 C.1 1 UNK -0.1171 6 C4 3.3010 0.3230 1.4760 C.1 1 UNK -0.0758 7 H 1.1900 0.8080 2.2530 H 1 UNK 0.1229 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 6 1 5 5 6 3 6 5 7 1 @MOLECULE FDBF02361_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.7280 0.1790 -0.4580 N.3 1 UNK -0.2864 2 C 3.7820 -0.7120 -1.1330 C.3 1 UNK 0.0693 3 C1 3.8550 -0.5490 -2.6420 C.3 1 UNK 0.0185 4 C2 4.6480 0.0130 0.9870 C.3 1 UNK 0.1473 5 C3 2.1990 0.5760 1.8810 C.1 1 UNK -0.0127 6 C4 3.3010 0.3230 1.4760 C.1 1 UNK -0.0602 7 H 5.7510 -0.0100 -0.8150 H 1 UNK 0.1242 @BOND 1 1 2 1 2 1 7 1 3 1 4 1 4 2 3 1 5 4 6 1 6 5 6 3 @MOLECULE FDBF02365_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8050 4.2520 1.4560 C.3 1 UNK 0.0900 2 O 1.5760 1.5850 2.1880 O.2 1 UNK -0.2667 3 C1 1.9610 2.0800 1.1320 C.2 1 UNK 0.2838 4 N 1.6390 3.3600 0.6960 N.am 1 UNK -0.2050 5 N1 3.2640 1.8970 -0.8890 N.ar 1 UNK -0.2364 6 C2 2.8550 1.2930 0.2440 C.ar 1 UNK 0.1552 7 C3 3.2430 0.0120 0.5700 C.ar 1 UNK 0.1222 8 N2 4.0540 -0.7120 -0.2270 N.ar 1 UNK -0.2448 9 C4 4.4630 -0.1090 -1.3610 C.ar 1 UNK 0.0785 10 C5 4.0750 1.1730 -1.6860 C.ar 1 UNK 0.1137 11 C6 5.3610 -0.8790 -2.2650 C.3 1 UNK 0.0538 12 H -0.1010 4.5480 0.9060 H 1 UNK 0.0558 @BOND 1 1 4 1 2 1 12 1 3 2 3 2 4 3 6 1 5 3 4 am 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 11 1 12 9 10 ar @MOLECULE FDBF02366_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4580 4.6640 0.6890 C.3 1 UNK -0.0029 2 C1 0.8050 4.2520 1.4560 C.3 1 UNK 0.1110 3 O 1.5760 1.5850 2.1880 O.2 1 UNK -0.2667 4 C2 1.9610 2.0800 1.1320 C.2 1 UNK 0.2841 5 N 1.6390 3.3600 0.6960 N.am 1 UNK -0.2007 6 N1 3.2640 1.8970 -0.8890 N.ar 1 UNK -0.2364 7 C3 2.8550 1.2930 0.2440 C.ar 1 UNK 0.1552 8 C4 3.2430 0.0120 0.5700 C.ar 1 UNK 0.1222 9 N2 4.0540 -0.7120 -0.2270 N.ar 1 UNK -0.2448 10 C5 4.4630 -0.1090 -1.3610 C.ar 1 UNK 0.0785 11 C6 4.0750 1.1730 -1.6860 C.ar 1 UNK 0.1137 12 C7 5.3610 -0.8790 -2.2650 C.3 1 UNK 0.0538 13 H -1.1080 3.8170 0.4260 H 1 UNK 0.0330 @BOND 1 1 13 1 2 1 2 1 3 2 5 1 4 3 4 2 5 4 7 1 6 4 5 am 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 12 1 13 10 11 ar @MOLECULE FDBF02367_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2640 1.8970 -0.8890 N.ar 1 UNK -0.2494 2 C 2.8550 1.2930 0.2440 C.ar 1 UNK 0.0559 3 C1 3.2430 0.0120 0.5700 C.ar 1 UNK 0.1090 4 N1 4.0540 -0.7120 -0.2270 N.ar 1 UNK -0.2457 5 C2 4.4630 -0.1090 -1.3610 C.ar 1 UNK 0.0785 6 C3 4.0750 1.1730 -1.6860 C.ar 1 UNK 0.1128 7 C4 5.3610 -0.8790 -2.2650 C.3 1 UNK 0.0538 8 H 2.1930 1.8760 0.9010 H 1 UNK 0.0852 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 7 1 8 5 6 ar @MOLECULE FDBF02369_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2066 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3363 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1232 5 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1083 6 H 7.8720 -0.2140 -0.9650 H 1 UNK 0.1471 @BOND 1 1 6 1 2 1 4 1 3 1 5 1 4 2 3 2 5 3 4 am @MOLECULE FDBF02369_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1127 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3376 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1040 5 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0879 6 H 5.6960 -1.6140 -0.6400 H 1 UNK 0.0530 @BOND 1 1 4 1 2 1 5 1 3 2 3 2 4 3 4 am 5 5 6 1 @MOLECULE FDBF02369_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0879 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1127 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3376 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1040 6 H 7.8480 1.0520 -0.8480 H 1 UNK 0.0530 @BOND 1 1 6 1 2 1 2 1 3 2 5 1 4 3 4 2 5 4 5 am @MOLECULE FDBF02369_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2060 -1.7310 0.6390 O.2 1 UNK -0.2763 2 C 1.4760 -0.5510 0.4180 C.2 1 UNK 0.2357 3 N 0.5240 0.4590 0.3840 N.am 1 UNK -0.1149 4 N1 -0.8020 0.1310 0.6100 N.3 1 UNK -0.1071 5 C1 -1.6170 0.5280 -0.5400 C.3 1 UNK 0.1343 6 H 2.5070 -0.2310 0.2110 H 1 UNK 0.1283 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 1 @MOLECULE FDBF02372_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1361 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2578 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1153 5 C1 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 6 H 6.6180 -1.0340 0.0640 H 1 UNK 0.1676 @BOND 1 1 4 1 2 1 6 1 3 2 3 2 4 3 4 am 5 3 5 1 @MOLECULE FDBF02372_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK 0.0071 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2722 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2545 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.0928 5 C1 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0624 6 H 9.0260 -4.8480 0.0130 H 1 UNK 0.0410 @BOND 1 1 4 1 2 2 3 2 3 3 4 am 4 3 5 1 5 5 6 1 @MOLECULE FDBF02372_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK 0.0071 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2722 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2545 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.0928 5 C1 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0624 6 H 10.7590 -4.4450 0.2500 H 1 UNK 0.0410 @BOND 1 1 4 1 2 2 3 2 3 3 4 am 4 3 5 1 5 5 6 1 @MOLECULE FDBF02373_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0682 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1868 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3365 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1200 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1126 7 H 7.8480 1.0520 -0.8480 H 1 UNK 0.0513 @BOND 1 1 7 1 2 1 2 1 3 2 5 1 4 2 6 1 5 3 4 2 6 4 5 am @MOLECULE FDBF02373_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1130 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1817 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2764 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2346 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1309 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1130 7 H 9.6940 -3.7520 -0.1140 H 1 UNK 0.1283 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 7 1 @MOLECULE FDBF02373_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1126 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1868 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3365 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1200 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0682 7 H 5.6960 -1.6140 -0.6400 H 1 UNK 0.0513 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 6 7 1 @MOLECULE FDBF02374_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2069 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2567 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1310 5 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1083 6 C2 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 7 H 7.8720 -0.2140 -0.9650 H 1 UNK 0.1470 @BOND 1 1 7 1 2 1 4 1 3 1 5 1 4 2 3 2 5 3 4 am 6 3 6 1 @MOLECULE FDBF02374_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1131 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2580 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1118 5 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0879 6 C2 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 7 H 5.6960 -1.6140 -0.6400 H 1 UNK 0.0530 @BOND 1 1 4 1 2 1 5 1 3 2 3 2 4 3 4 am 5 3 6 1 6 5 7 1 @MOLECULE FDBF02374_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1069 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2533 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1118 5 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1343 6 C2 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0623 7 H 9.0260 -4.8480 0.0130 H 1 UNK 0.0410 @BOND 1 1 4 1 2 1 5 1 3 2 3 2 4 3 4 am 5 3 6 1 6 6 7 1 @MOLECULE FDBF02374_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1069 2 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 3 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2533 4 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1118 5 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1343 6 C2 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0623 7 H 10.7590 -4.4450 0.2500 H 1 UNK 0.0410 @BOND 1 1 4 1 2 1 5 1 3 2 3 2 4 3 4 am 5 3 6 1 6 6 7 1 @MOLECULE FDBF02374_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0879 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1131 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2580 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1118 6 C2 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 7 H 7.8480 1.0520 -0.8480 H 1 UNK 0.0530 @BOND 1 1 7 1 2 1 2 1 3 2 5 1 4 3 4 2 5 4 5 am 6 4 6 1 @MOLECULE FDBF02375_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1398 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0029 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0034 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0086 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0451 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0086 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0034 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1032 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3377 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1034 12 H 7.5770 5.1220 0.5730 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 12 1 9 6 7 ar 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF02375_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1158 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0048 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0029 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0003 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0000 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0003 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0029 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2036 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3363 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1230 12 H 6.6180 -1.0340 0.0640 H 1 UNK 0.1474 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 11 1 10 8 12 1 11 9 10 2 12 10 11 am @MOLECULE FDBF02375_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0690 0.2620 -0.3270 C.ar 1 UNK -0.0029 2 C1 -3.6150 -0.9650 -0.7020 C.ar 1 UNK -0.0028 3 C2 -4.9730 -1.2140 -0.5030 C.ar 1 UNK -0.0003 4 C3 -5.7850 -0.2360 0.0720 C.ar 1 UNK -0.0000 5 C4 -5.2380 0.9910 0.4470 C.ar 1 UNK -0.0003 6 C5 -3.8800 1.2400 0.2470 C.ar 1 UNK -0.0028 7 O 1.2060 -1.7310 0.6390 O.2 1 UNK -0.2763 8 C6 1.4760 -0.5510 0.4180 C.2 1 UNK 0.2357 9 N 0.5240 0.4590 0.3840 N.am 1 UNK -0.1146 10 N1 -0.8020 0.1310 0.6100 N.3 1 UNK -0.1039 11 C7 -1.6170 0.5280 -0.5400 C.3 1 UNK 0.1398 12 H 2.5070 -0.2310 0.2110 H 1 UNK 0.1283 @BOND 1 1 2 ar 2 1 11 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 12 1 10 8 9 am 11 9 10 1 12 10 11 1 @MOLECULE FDBF02376_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.6440 6.0540 1.2600 N.ar 1 UNK -0.2438 2 C 7.5600 5.4850 0.6900 C.ar 1 UNK 0.0813 3 C1 6.3830 6.2220 0.5290 C.ar 1 UNK 0.0191 4 C2 6.3480 7.5560 0.9410 C.ar 1 UNK 0.0031 5 C3 7.4900 8.1270 1.5070 C.ar 1 UNK 0.0207 6 C4 8.6360 7.3420 1.6620 C.ar 1 UNK 0.0988 7 C5 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1104 8 C6 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0051 9 C7 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0028 10 C8 6.5090 3.4500 -0.3230 C.ar 1 UNK 0.0012 11 C9 7.6290 4.0770 0.2340 C.ar 1 UNK 0.0176 12 C10 8.8280 3.3710 0.3570 C.ar 1 UNK 0.0012 13 C11 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0028 14 N1 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2407 15 H 8.1280 -1.9090 -0.3990 H 1 UNK 0.1417 @BOND 1 1 2 ar 2 1 6 ar 3 2 11 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 14 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF02377_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 2 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2573 3 N 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1153 4 N1 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1361 5 C1 11.1390 -4.5750 0.4410 C.3 1 UNK 0.0087 6 C2 10.9790 -4.6440 1.9720 C.3 1 UNK 0.0005 7 C3 11.5020 -5.9760 -0.0880 C.3 1 UNK 0.0005 8 C4 12.2760 -3.6010 0.0800 C.3 1 UNK 0.0005 9 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0882 10 H 6.6180 -1.0340 0.0640 H 1 UNK 0.1676 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 4 1 5 4 10 1 6 5 9 1 7 5 7 1 8 5 8 1 9 5 6 1 @MOLECULE FDBF02377_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2722 2 C 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2543 3 N 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.0928 4 N1 7.6920 -0.9300 -0.1490 N.3 1 UNK 0.0071 5 C1 11.1390 -4.5750 0.4410 C.3 1 UNK 0.0046 6 C2 10.9790 -4.6440 1.9720 C.3 1 UNK 0.0002 7 C3 11.5020 -5.9760 -0.0880 C.3 1 UNK 0.0002 8 C4 12.2760 -3.6010 0.0800 C.3 1 UNK 0.0002 9 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0576 10 H 9.0260 -4.8480 0.0130 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 4 1 5 5 9 1 6 5 7 1 7 5 8 1 8 5 6 1 9 9 10 1 @MOLECULE FDBF02381_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1202 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0045 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0035 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0086 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0451 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0086 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0035 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1781 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3365 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1194 12 C8 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1134 13 H 7.5770 5.1220 0.5730 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 13 1 9 6 7 ar 10 8 11 1 11 8 12 1 12 9 10 2 13 10 11 am @MOLECULE FDBF02381_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1202 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0045 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0029 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0003 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0000 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0003 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0029 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1787 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2764 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2346 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1306 12 C8 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1134 13 H 9.6940 -3.7520 -0.1140 H 1 UNK 0.1283 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 11 1 10 8 12 1 11 9 10 2 12 10 11 am 13 10 13 1 @MOLECULE FDBF02381_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1198 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0045 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0029 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0003 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0000 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0003 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0029 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1838 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3365 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1197 12 C8 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0686 13 H 5.6960 -1.6140 -0.6400 H 1 UNK 0.0513 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 11 1 10 8 12 1 11 9 10 2 12 10 11 am 13 12 13 1 @MOLECULE FDBF02382_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0240 -3.8110 -0.4060 C.ar 1 UNK -0.0224 2 C1 0.9600 -5.2060 -0.4640 C.ar 1 UNK -0.0043 3 C2 0.0870 -5.9040 0.3750 C.ar 1 UNK -0.0003 4 C3 -0.7260 -5.2080 1.2750 C.ar 1 UNK -0.0000 5 C4 -0.6720 -3.8130 1.3240 C.ar 1 UNK -0.0003 6 C5 0.1970 -3.1170 0.4800 C.ar 1 UNK -0.0043 7 C6 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0125 8 C7 1.9920 -3.0480 -1.3090 C.3 1 UNK 0.0246 9 C8 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0352 10 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2235 11 C9 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1485 12 H 3.4480 -3.1660 0.3440 H 1 UNK 0.0344 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 11 1 10 7 12 1 11 9 11 1 12 10 11 1 @MOLECULE FDBF02382_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4050 2.1610 1.1640 C.3 1 UNK 0.0289 2 C1 -0.3340 3.0890 0.7580 C.3 1 UNK 0.0066 3 C2 4.3000 1.1590 0.4800 C.ar 1 UNK -0.0221 4 C3 4.5620 -0.0700 1.0860 C.ar 1 UNK -0.0043 5 C4 5.3900 -0.9970 0.4530 C.ar 1 UNK -0.0003 6 C5 5.9540 -0.6970 -0.7860 C.ar 1 UNK -0.0000 7 C6 5.6920 0.5320 -1.3930 C.ar 1 UNK -0.0003 8 C7 4.8650 1.4600 -0.7600 C.ar 1 UNK -0.0043 9 C8 1.9370 1.9710 0.7670 C.3 1 UNK 0.0372 10 O 0.7950 2.5360 2.8240 O.3 1 UNK -0.2235 11 C9 1.0130 2.9650 1.4820 C.3 1 UNK 0.1482 12 H -0.8570 2.1230 0.6910 H 1 UNK 0.0338 @BOND 1 1 3 1 2 1 9 1 3 2 12 1 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 11 1 12 10 11 1 @MOLECULE FDBF02382_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8090 -1.7080 0.6770 C.3 1 UNK 0.0246 2 C1 -2.0180 -2.6090 0.6460 C.ar 1 UNK -0.0224 3 C2 -2.3150 -3.4160 1.7450 C.ar 1 UNK -0.0043 4 C3 -3.4330 -4.2490 1.7170 C.ar 1 UNK -0.0003 5 C4 -4.2550 -4.2750 0.5900 C.ar 1 UNK -0.0000 6 C5 -3.9580 -3.4690 -0.5090 C.ar 1 UNK -0.0003 7 C6 -2.8400 -2.6350 -0.4810 C.ar 1 UNK -0.0043 8 C7 -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0125 9 C8 1.1600 0.6860 0.5400 C.3 1 UNK 0.0352 10 O -0.1970 1.7070 2.2570 O.3 1 UNK -0.2235 11 C9 0.1790 0.4520 1.6910 C.3 1 UNK 0.1485 12 H -1.6370 0.2800 0.4780 H 1 UNK 0.0344 @BOND 1 1 2 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 12 1 10 8 11 1 11 9 11 1 12 10 11 1 @MOLECULE FDBF02382_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2490 1.2140 -1.7220 C.ar 1 UNK -0.0221 2 C1 2.0820 1.0050 -2.4610 C.ar 1 UNK -0.0043 3 C2 0.9900 1.8620 -2.3000 C.ar 1 UNK -0.0003 4 C3 1.0650 2.9270 -1.3990 C.ar 1 UNK -0.0000 5 C4 2.2360 3.1430 -0.6670 C.ar 1 UNK -0.0003 6 C5 3.3250 2.2830 -0.8250 C.ar 1 UNK -0.0043 7 C6 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0066 8 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2235 9 C7 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1482 10 C8 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0289 11 C9 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0372 12 H 7.3280 -0.9650 -0.0770 H 1 UNK 0.0338 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 12 1 10 8 9 1 11 9 11 1 12 10 11 1 @MOLECULE FDBF02382_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2490 1.2140 -1.7220 C.ar 1 UNK -0.0224 2 C1 2.0820 1.0050 -2.4610 C.ar 1 UNK -0.0043 3 C2 0.9900 1.8620 -2.3000 C.ar 1 UNK -0.0003 4 C3 1.0650 2.9270 -1.3990 C.ar 1 UNK -0.0000 5 C4 2.2360 3.1430 -0.6670 C.ar 1 UNK -0.0003 6 C5 3.3250 2.2830 -0.8250 C.ar 1 UNK -0.0043 7 C6 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0352 8 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2235 9 C7 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1485 10 C8 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0246 11 C9 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0125 12 H 3.5550 -0.9970 -0.3560 H 1 UNK 0.0344 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 8 9 1 10 9 11 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02382_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2235 2 C 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1485 3 C1 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0246 4 C2 1.2000 0.8350 -0.1510 C.ar 1 UNK -0.0224 5 C3 0.2830 1.0080 -1.1900 C.ar 1 UNK -0.0043 6 C4 -0.7030 1.9940 -1.0940 C.ar 1 UNK -0.0003 7 C5 -0.7780 2.7960 0.0480 C.ar 1 UNK -0.0000 8 C6 0.1250 2.6060 1.0970 C.ar 1 UNK -0.0003 9 C7 1.1170 1.6270 0.9980 C.ar 1 UNK -0.0043 10 C8 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0352 11 C9 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0125 12 H 3.9330 1.1440 -0.7210 H 1 UNK 0.0344 @BOND 1 1 2 1 2 2 11 1 3 2 10 1 4 3 11 1 5 3 4 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 11 12 1 @MOLECULE FDBF02383_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0070 -1.5890 0.7150 C.3 1 UNK 0.0195 2 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2730 3 C1 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2479 4 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.2121 5 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1106 6 C2 1.3510 0.1040 1.5270 C.2 1 UNK 0.2675 7 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2712 8 C3 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1573 9 H -1.4240 -1.0230 0.0850 H 1 UNK 0.1748 @BOND 1 1 8 1 2 2 3 2 3 3 4 am 4 3 8 1 5 4 9 1 6 4 5 1 7 5 6 am 8 6 8 1 9 6 7 2 @MOLECULE FDBF02383_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0070 -1.5890 0.7150 C.3 1 UNK 0.0185 2 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2730 3 C1 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2479 4 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.2121 5 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1106 6 C2 1.3510 0.1040 1.5270 C.2 1 UNK 0.2675 7 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2712 8 C3 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1573 9 C4 3.1110 -0.8720 -0.6310 C.3 1 UNK 0.0010 10 H -1.4240 -1.0230 0.0850 H 1 UNK 0.1748 @BOND 1 1 9 1 2 1 8 1 3 2 3 2 4 3 4 am 5 3 8 1 6 4 10 1 7 4 5 1 8 5 6 am 9 6 8 1 10 6 7 2 @MOLECULE FDBF02383_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0070 -1.5890 0.7150 C.3 1 UNK 0.0185 2 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2730 3 C1 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2479 4 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.2121 5 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1106 6 C2 1.3510 0.1040 1.5270 C.2 1 UNK 0.2675 7 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2712 8 C3 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1573 9 C4 4.4900 -1.0700 -1.2610 C.3 1 UNK 0.0000 10 C5 4.6090 -0.3310 -2.5840 C.3 1 UNK 0.0000 11 C6 3.1110 -0.8720 -0.6310 C.3 1 UNK 0.0010 12 H -1.4240 -1.0230 0.0850 H 1 UNK 0.1748 @BOND 1 1 11 1 2 1 8 1 3 2 3 2 4 3 4 am 5 3 8 1 6 4 12 1 7 4 5 1 8 5 6 am 9 6 8 1 10 6 7 2 11 9 10 1 12 9 11 1 @MOLECULE FDBF02383_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4590 -3.0950 0.1720 O.2 1 UNK -0.2730 2 C 0.5410 -1.9200 0.4970 C.2 1 UNK 0.2489 3 N -0.3560 -0.8610 0.2920 N.am 1 UNK -0.2121 4 N1 0.1860 0.3510 0.7850 N.am 1 UNK -0.1106 5 C1 1.3510 0.1040 1.5270 C.2 1 UNK 0.2685 6 O1 2.0820 0.8810 2.1250 O.2 1 UNK -0.2712 7 C2 1.6510 -1.3670 1.3600 C.3 1 UNK 0.1747 8 H -1.4240 -1.0230 0.0850 H 1 UNK 0.1748 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 8 1 5 3 4 1 6 4 5 am 7 5 7 1 8 5 6 2 @MOLECULE FDBF02383_H_5 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0879 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1131 3 C1 11.1390 -4.5750 0.4410 C.3 1 UNK 0.0087 4 C2 10.9790 -4.6440 1.9720 C.3 1 UNK 0.0005 5 C3 11.5020 -5.9760 -0.0880 C.3 1 UNK 0.0005 6 C4 12.2760 -3.6010 0.0800 C.3 1 UNK 0.0005 7 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0882 8 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 9 C6 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2575 10 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1118 11 H 7.8480 1.0520 -0.8480 H 1 UNK 0.0530 @BOND 1 1 11 1 2 1 2 1 3 2 10 1 4 3 7 1 5 3 5 1 6 3 6 1 7 3 4 1 8 7 9 1 9 8 9 2 10 9 10 am @MOLECULE FDBF02383_H_6 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1083 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2069 3 C1 11.1390 -4.5750 0.4410 C.3 1 UNK 0.0087 4 C2 10.9790 -4.6440 1.9720 C.3 1 UNK 0.0005 5 C3 11.5020 -5.9760 -0.0880 C.3 1 UNK 0.0005 6 C4 12.2760 -3.6010 0.0800 C.3 1 UNK 0.0005 7 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0882 8 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2720 9 C6 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2562 10 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1310 11 H 6.6180 -1.0340 0.0640 H 1 UNK 0.1470 @BOND 1 1 2 1 2 2 10 1 3 2 11 1 4 3 7 1 5 3 5 1 6 3 6 1 7 3 4 1 8 7 9 1 9 8 9 2 10 9 10 am @MOLECULE FDBF02383_H_7 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1343 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1069 3 C1 11.1390 -4.5750 0.4410 C.3 1 UNK 0.0046 4 C2 10.9790 -4.6440 1.9720 C.3 1 UNK 0.0002 5 C3 11.5020 -5.9760 -0.0880 C.3 1 UNK 0.0002 6 C4 12.2760 -3.6010 0.0800 C.3 1 UNK 0.0002 7 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0576 8 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 9 C6 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2531 10 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1118 11 H 9.0260 -4.8480 0.0130 H 1 UNK 0.0409 @BOND 1 1 2 1 2 2 10 1 3 3 7 1 4 3 5 1 5 3 6 1 6 3 4 1 7 7 11 1 8 7 9 1 9 8 9 2 10 9 10 am @MOLECULE FDBF02383_H_8 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1131 2 C 11.1390 -4.5750 0.4410 C.3 1 UNK 0.0087 3 C1 10.9790 -4.6440 1.9720 C.3 1 UNK 0.0005 4 C2 11.5020 -5.9760 -0.0880 C.3 1 UNK 0.0005 5 C3 12.2760 -3.6010 0.0800 C.3 1 UNK 0.0005 6 C4 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0879 7 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0882 8 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 9 C6 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2575 10 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1118 11 H 5.6960 -1.6140 -0.6400 H 1 UNK 0.0530 @BOND 1 1 10 1 2 1 6 1 3 2 7 1 4 2 4 1 5 2 5 1 6 2 3 1 7 6 11 1 8 7 9 1 9 8 9 2 10 9 10 am @MOLECULE FDBF02384_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1398 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0029 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0034 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0086 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0451 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0086 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0034 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1036 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2581 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1112 12 C8 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 13 H 7.5770 5.1220 0.5730 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 13 1 9 6 7 ar 10 8 11 1 11 9 10 2 12 10 11 am 13 10 12 1 @MOLECULE FDBF02384_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1158 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0048 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0029 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0003 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0000 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0003 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0029 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2039 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2567 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1308 12 C8 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 13 H 6.6180 -1.0340 0.0640 H 1 UNK 0.1474 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 11 1 10 8 13 1 11 9 10 2 12 10 11 am 13 10 12 1 @MOLECULE FDBF02384_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1398 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0029 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0028 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0003 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0000 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0003 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0028 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1036 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2533 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1115 12 C8 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0623 13 H 9.0260 -4.8480 0.0130 H 1 UNK 0.0410 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 11 1 10 9 10 2 11 10 11 am 12 10 12 1 13 12 13 1 @MOLECULE FDBF02384_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1398 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0029 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0028 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0003 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0000 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0003 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0028 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1036 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2533 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1115 12 C8 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0623 13 H 10.7590 -4.4450 0.2500 H 1 UNK 0.0410 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 11 1 10 9 10 2 11 10 11 am 12 10 12 1 13 12 13 1 @MOLECULE FDBF02387_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0683 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1856 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3365 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1200 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1290 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2188 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.2011 9 H 7.8480 1.0520 -0.8480 H 1 UNK 0.0513 @BOND 1 1 9 1 2 1 2 1 3 2 5 1 4 2 6 1 5 3 4 2 6 4 5 am 7 6 8 1 8 7 8 1 @MOLECULE FDBF02387_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1131 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1805 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2764 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2346 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1308 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1294 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2188 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.2012 9 H 9.6940 -3.7520 -0.1140 H 1 UNK 0.1283 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 9 1 7 6 8 1 8 7 8 1 @MOLECULE FDBF02387_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1131 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1803 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3365 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1196 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1224 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2262 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1484 9 H 4.5290 -1.3120 -1.1830 H 1 UNK 0.0676 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 6 8 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF02388_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0682 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1872 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2569 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1278 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1126 7 C3 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 8 H 7.8480 1.0520 -0.8480 H 1 UNK 0.0513 @BOND 1 1 8 1 2 1 2 1 3 2 5 1 4 2 6 1 5 3 4 2 6 4 5 am 7 4 7 1 @MOLECULE FDBF02388_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1126 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1872 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2569 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1278 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0682 7 C3 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 8 H 5.6960 -1.6140 -0.6400 H 1 UNK 0.0513 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 7 1 7 6 8 1 @MOLECULE FDBF02388_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1130 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1815 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2521 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1277 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1130 7 C3 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0623 8 H 9.0260 -4.8480 0.0130 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 7 1 7 7 8 1 @MOLECULE FDBF02388_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1130 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1815 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2521 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1277 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1130 7 C3 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0623 8 H 10.7590 -4.4450 0.2500 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 7 1 7 7 8 1 @MOLECULE FDBF02389_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1080 2.1910 0.4770 C.3 1 UNK 0.0631 2 C1 -0.8090 -1.7080 0.6770 C.3 1 UNK 0.0027 3 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.2199 4 C2 -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0344 5 C3 1.1600 0.6860 0.5400 C.3 1 UNK 0.1211 6 O -0.1970 1.7070 2.2570 O.3 1 UNK -0.2216 7 C4 0.1790 0.4520 1.6910 C.3 1 UNK 0.1693 8 H 2.6020 3.1070 0.8180 H 1 UNK 0.0510 @BOND 1 1 8 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 7 1 6 5 7 1 7 6 7 1 @MOLECULE FDBF02389_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1080 2.1910 0.4770 C.3 1 UNK 0.0859 2 C1 -0.8090 -1.7080 0.6770 C.3 1 UNK 0.0027 3 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.2942 4 C2 -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0343 5 C3 1.1600 0.6860 0.5400 C.3 1 UNK 0.1019 6 O -0.1970 1.7070 2.2570 O.3 1 UNK -0.2217 7 C4 0.1790 0.4520 1.6910 C.3 1 UNK 0.1676 8 H 3.1760 0.1200 1.2800 H 1 UNK 0.1234 @BOND 1 1 3 1 2 2 4 1 3 3 5 1 4 3 8 1 5 4 7 1 6 5 7 1 7 6 7 1 @MOLECULE FDBF02389_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0631 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2199 3 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1211 4 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2216 5 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1693 6 C3 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0027 7 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0344 8 H 7.8480 1.0520 -0.8480 H 1 UNK 0.0510 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 5 1 5 4 5 1 6 5 7 1 7 6 7 1 @MOLECULE FDBF02389_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0859 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2942 3 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1019 4 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2217 5 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1676 6 C3 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0027 7 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0343 8 H 8.1280 -1.9090 -0.3990 H 1 UNK 0.1234 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 5 1 5 4 5 1 6 5 7 1 7 6 7 1 @MOLECULE FDBF02389_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1075 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2139 3 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1215 4 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2216 5 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1690 6 C3 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0237 7 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0299 8 H 3.5830 0.9540 -1.7690 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 4 5 1 5 5 7 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF02389_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1075 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2139 3 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1212 4 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2219 5 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1653 6 C3 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0019 7 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0096 8 H 3.5550 -0.9970 -0.3560 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 4 5 1 5 5 7 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF02389_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4000 0.4480 -0.7480 C.3 1 UNK 0.1212 2 C1 0.6190 -1.0110 -1.3210 C.3 1 UNK 0.0096 3 N -2.7200 0.8500 -1.2860 N.3 1 UNK -0.2139 4 O -0.0170 0.8950 -2.6760 O.3 1 UNK -0.2219 5 C2 -0.5460 -0.1550 -1.8660 C.3 1 UNK 0.1653 6 C3 -3.0790 2.2410 -0.9060 C.3 1 UNK 0.1075 7 C4 0.1570 -2.2240 -0.4900 C.3 1 UNK -0.0019 8 H 1.2970 -0.3990 -0.7080 H 1 UNK 0.0341 @BOND 1 1 5 1 2 1 3 1 3 2 5 1 4 2 8 1 5 2 7 1 6 3 6 1 7 4 5 1 @MOLECULE FDBF02389_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4000 0.4480 -0.7480 C.3 1 UNK 0.1215 2 C1 0.6190 -1.0110 -1.3210 C.3 1 UNK 0.0299 3 N -2.7200 0.8500 -1.2860 N.3 1 UNK -0.2139 4 O -0.0170 0.8950 -2.6760 O.3 1 UNK -0.2216 5 C2 -0.5460 -0.1550 -1.8660 C.3 1 UNK 0.1690 6 C3 -3.0790 2.2410 -0.9060 C.3 1 UNK 0.1075 7 C4 0.1570 -2.2240 -0.4900 C.3 1 UNK -0.0237 8 H 0.9250 -3.0030 -0.3730 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 3 1 3 2 5 1 4 2 7 1 5 3 6 1 6 4 5 1 7 7 8 1 @MOLECULE FDBF02390_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0683 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1857 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3365 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1200 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1263 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2216 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1697 9 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0371 10 H 7.8480 1.0520 -0.8480 H 1 UNK 0.0513 @BOND 1 1 10 1 2 1 2 1 3 2 5 1 4 2 6 1 5 3 4 2 6 4 5 am 7 6 8 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02390_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1131 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1806 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2764 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2346 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1308 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1267 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2216 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1697 9 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0371 10 H 9.6940 -3.7520 -0.1140 H 1 UNK 0.1283 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 10 1 7 6 8 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02390_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1131 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1800 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2618 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.3365 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1196 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1263 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2219 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1654 9 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0082 10 H 3.5550 -0.9970 -0.3560 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 6 8 1 7 7 8 1 8 8 9 1 9 9 10 1 @MOLECULE FDBF02392_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0683 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1860 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2569 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1278 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1290 7 C3 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 8 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2188 9 C4 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.2011 10 H 7.8480 1.0520 -0.8480 H 1 UNK 0.0513 @BOND 1 1 10 1 2 1 2 1 3 2 5 1 4 2 6 1 5 3 4 2 6 4 5 am 7 4 7 1 8 6 9 1 9 8 9 1 @MOLECULE FDBF02392_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1131 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1803 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2521 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1277 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1294 7 C3 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0623 8 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2188 9 C4 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.2012 10 H 9.0260 -4.8480 0.0130 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 7 1 7 6 9 1 8 7 10 1 9 8 9 1 @MOLECULE FDBF02392_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1131 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1803 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2521 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1277 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1294 7 C3 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0623 8 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2188 9 C4 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.2012 10 H 10.7590 -4.4450 0.2500 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 7 1 7 6 9 1 8 7 10 1 9 8 9 1 @MOLECULE FDBF02392_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1131 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1807 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2569 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1274 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1223 7 C3 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 8 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2262 9 C4 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1484 10 H 4.5290 -1.3120 -1.1830 H 1 UNK 0.0676 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 7 1 7 6 9 1 8 8 9 1 9 9 10 1 @MOLECULE FDBF02393_H_1 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0682 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1872 3 C1 11.1390 -4.5750 0.4410 C.3 1 UNK 0.0087 4 C2 10.9790 -4.6440 1.9720 C.3 1 UNK 0.0005 5 C3 11.5020 -5.9760 -0.0880 C.3 1 UNK 0.0005 6 C4 12.2760 -3.6010 0.0800 C.3 1 UNK 0.0005 7 C5 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1126 8 C6 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0882 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2720 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2564 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1278 12 H 7.8480 1.0520 -0.8480 H 1 UNK 0.0513 @BOND 1 1 12 1 2 1 2 1 3 2 11 1 4 2 7 1 5 3 8 1 6 3 5 1 7 3 6 1 8 3 4 1 9 8 10 1 10 9 10 2 11 10 11 am @MOLECULE FDBF02393_H_2 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1126 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1872 3 C1 11.1390 -4.5750 0.4410 C.3 1 UNK 0.0087 4 C2 10.9790 -4.6440 1.9720 C.3 1 UNK 0.0005 5 C3 11.5020 -5.9760 -0.0880 C.3 1 UNK 0.0005 6 C4 12.2760 -3.6010 0.0800 C.3 1 UNK 0.0005 7 C5 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0682 8 C6 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0882 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2720 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2564 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1278 12 H 5.6960 -1.6140 -0.6400 H 1 UNK 0.0513 @BOND 1 1 2 1 2 2 11 1 3 2 7 1 4 3 8 1 5 3 5 1 6 3 6 1 7 3 4 1 8 7 12 1 9 8 10 1 10 9 10 2 11 10 11 am @MOLECULE FDBF02393_H_3 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1130 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1815 3 C1 11.1390 -4.5750 0.4410 C.3 1 UNK 0.0046 4 C2 10.9790 -4.6440 1.9720 C.3 1 UNK 0.0002 5 C3 11.5020 -5.9760 -0.0880 C.3 1 UNK 0.0002 6 C4 12.2760 -3.6010 0.0800 C.3 1 UNK 0.0002 7 C5 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1130 8 C6 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0575 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2519 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1277 12 H 9.0260 -4.8480 0.0130 H 1 UNK 0.0409 @BOND 1 1 2 1 2 2 11 1 3 2 7 1 4 3 8 1 5 3 5 1 6 3 6 1 7 3 4 1 8 8 12 1 9 8 10 1 10 9 10 2 11 10 11 am @MOLECULE FDBF02394_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1202 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0045 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0035 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0086 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0451 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0086 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0035 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1785 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2569 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1272 12 C8 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1134 13 C9 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 14 H 7.5770 5.1220 0.5730 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 14 1 9 6 7 ar 10 8 11 1 11 8 12 1 12 9 10 2 13 10 11 am 14 10 13 1 @MOLECULE FDBF02394_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1198 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0045 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0029 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0003 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0000 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0003 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0029 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1842 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2569 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1275 12 C8 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0686 13 C9 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 14 H 5.6960 -1.6140 -0.6400 H 1 UNK 0.0513 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 11 1 10 8 12 1 11 9 10 2 12 10 11 am 13 10 13 1 14 12 14 1 @MOLECULE FDBF02394_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1202 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0045 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0029 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0003 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0000 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0003 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0029 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1785 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2521 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1275 12 C8 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1134 13 C9 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0623 14 H 9.0260 -4.8480 0.0130 H 1 UNK 0.0410 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 11 1 10 8 12 1 11 9 10 2 12 10 11 am 13 10 13 1 14 13 14 1 @MOLECULE FDBF02394_H_4 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1202 2 C1 7.8150 1.4460 -0.6970 C.ar 1 UNK -0.0045 3 C2 6.6030 2.1360 -0.7860 C.ar 1 UNK -0.0029 4 C3 6.5090 3.4500 -0.3230 C.ar 1 UNK -0.0003 5 C4 7.6290 4.0770 0.2340 C.ar 1 UNK -0.0000 6 C5 8.8280 3.3710 0.3570 C.ar 1 UNK -0.0003 7 C6 8.9240 2.0580 -0.1100 C.ar 1 UNK -0.0029 8 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1785 9 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 10 C7 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2521 11 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1275 12 C8 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1134 13 C9 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0623 14 H 10.7590 -4.4450 0.2500 H 1 UNK 0.0410 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 11 1 10 8 12 1 11 9 10 2 12 10 11 am 13 10 13 1 14 13 14 1 @MOLECULE FDBF02395_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0683 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1861 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2569 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1278 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1262 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2216 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1697 9 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0371 10 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 11 H 7.8480 1.0520 -0.8480 H 1 UNK 0.0513 @BOND 1 1 11 1 2 1 2 1 3 2 5 1 4 2 6 1 5 3 4 2 6 4 5 am 7 4 10 1 8 6 8 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02395_H_2 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1131 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1803 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2719 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2569 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1274 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1263 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2219 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1654 9 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0082 10 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0979 11 H 3.5550 -0.9970 -0.3560 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 10 1 7 6 8 1 8 7 8 1 9 8 9 1 10 9 11 1 @MOLECULE FDBF02395_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1131 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1803 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2521 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1277 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1267 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2216 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1697 9 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0371 10 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0623 11 H 9.0260 -4.8480 0.0130 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 10 1 7 6 8 1 8 7 8 1 9 8 9 1 10 10 11 1 @MOLECULE FDBF02395_H_4 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1131 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.1803 3 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2723 4 C1 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2521 5 N1 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.1277 6 C2 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1267 7 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2216 8 C3 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1697 9 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0371 10 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0623 11 H 10.7590 -4.4450 0.2500 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 10 1 7 6 8 1 8 7 8 1 9 8 9 1 10 10 11 1 @MOLECULE FDBF02396_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0430 -0.4110 -0.6720 C.3 1 UNK -0.0089 2 N -1.3120 1.6430 -0.3160 N.3 1 UNK -0.2198 3 C1 -1.2420 0.2180 0.0340 C.3 1 UNK 0.0686 4 C2 -2.5390 -0.5030 -0.3610 C.3 1 UNK 0.0171 5 C3 -3.7570 0.1640 0.2720 C.3 1 UNK 0.0029 6 C4 -3.7670 1.6590 -0.0300 C.3 1 UNK 0.0189 7 C5 -2.4360 2.3070 0.3450 C.3 1 UNK 0.0886 8 H 0.9050 0.0790 -0.4070 H 1 UNK 0.0327 @BOND 1 1 8 1 2 1 3 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02396_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0430 -0.4110 -0.6720 C.3 1 UNK -0.0089 2 N -1.3120 1.6430 -0.3160 N.3 1 UNK -0.2198 3 C1 -1.2420 0.2180 0.0340 C.3 1 UNK 0.0686 4 C2 -2.5390 -0.5030 -0.3610 C.3 1 UNK 0.0171 5 C3 -3.7570 0.1640 0.2720 C.3 1 UNK 0.0029 6 C4 -3.7670 1.6590 -0.0300 C.3 1 UNK 0.0189 7 C5 -2.4360 2.3070 0.3450 C.3 1 UNK 0.0886 8 H -0.0100 -1.4940 -0.4810 H 1 UNK 0.0327 @BOND 1 1 8 1 2 1 3 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02396_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6650 -1.0030 -0.3340 C.3 1 UNK -0.0089 2 N -2.6170 -0.7220 1.1050 N.3 1 UNK -0.2198 3 C1 -2.1020 -0.4910 -0.2510 C.3 1 UNK 0.0686 4 C2 -2.9840 -1.1910 -1.2940 C.3 1 UNK 0.0171 5 C3 -4.4400 -0.7510 -1.1730 C.3 1 UNK 0.0029 6 C4 -4.9310 -0.9170 0.2610 C.3 1 UNK 0.0189 7 C5 -3.9890 -0.2370 1.2510 C.3 1 UNK 0.0886 8 H 0.0230 -0.4930 0.3570 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 8 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02396_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0390 0.3960 -0.6740 C.3 1 UNK -0.0089 2 N 2.4560 0.4800 -0.3500 N.3 1 UNK -0.2198 3 C1 1.2350 -0.2380 0.0330 C.3 1 UNK 0.0686 4 C2 1.3440 -1.7270 -0.3250 C.3 1 UNK 0.0171 5 C3 2.5800 -2.3590 0.3100 C.3 1 UNK 0.0029 6 C4 3.8280 -1.5500 -0.0280 C.3 1 UNK 0.0189 7 C5 3.6380 -0.0730 0.3110 C.3 1 UNK 0.0886 8 H 0.0140 1.4800 -0.4880 H 1 UNK 0.0327 @BOND 1 1 8 1 2 1 3 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02397_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6650 -1.0030 -0.3340 C.3 1 UNK 0.0129 2 N -2.6170 -0.7220 1.1050 N.3 1 UNK -0.2195 3 C1 -2.1020 -0.4910 -0.2510 C.3 1 UNK 0.0725 4 C2 -2.9840 -1.1910 -1.2940 C.3 1 UNK 0.0174 5 C3 -4.4400 -0.7510 -1.1730 C.3 1 UNK 0.0029 6 C4 -4.9310 -0.9170 0.2610 C.3 1 UNK 0.0189 7 C5 -3.9890 -0.2370 1.2510 C.3 1 UNK 0.0886 8 C6 0.2980 -0.2900 0.6320 C.3 1 UNK -0.0250 9 H 1.3350 -0.6400 0.5260 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 8 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF02401_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3660 0.9980 0.4690 C.3 1 UNK 0.0114 2 N 4.8530 0.8960 0.7160 N.3 1 UNK -0.2728 3 C1 3.6630 0.2870 0.1060 C.3 1 UNK 0.0573 4 C2 3.9650 0.3880 -1.3910 C.3 1 UNK 0.0174 5 C3 5.4860 0.4410 -1.4920 C.3 1 UNK 0.0187 6 C4 5.9830 0.3750 -0.0580 C.3 1 UNK 0.0721 7 C5 4.9930 0.5940 2.1350 C.3 1 UNK 0.0896 8 C6 1.1880 0.4170 -0.2840 C.3 1 UNK -0.0250 9 H 0.2640 0.9350 0.0120 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 3 1 3 2 6 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 8 9 1 @MOLECULE FDBF02423_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2626 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2301 4 C1 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0017 5 C2 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 6 C3 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 7 C4 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 8 C5 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 9 C6 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 10 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0404 11 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0063 12 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0063 13 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2480 14 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0631 15 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0698 16 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0247 17 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0986 18 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 15 1 3 2 3 am 4 3 18 1 5 4 9 ar 6 4 16 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 12 1 13 10 14 1 14 10 11 1 15 13 14 ar 16 13 17 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF02423_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2853 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0010 5 C2 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 6 C3 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 7 C4 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 8 C5 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 9 C6 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 10 C7 1.1180 2.8990 0.5580 C.3 1 UNK 0.0404 11 C8 2.2850 3.2270 1.5180 C.3 1 UNK 0.0063 12 C9 1.3370 3.6320 -0.7860 C.3 1 UNK 0.0063 13 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2579 14 C10 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0623 15 C11 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0710 16 C12 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0153 17 C13 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0364 18 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0836 @BOND 1 1 2 2 2 2 15 1 3 2 3 am 4 4 9 ar 5 4 16 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 12 1 12 10 14 1 13 10 11 1 14 13 14 ar 15 13 17 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 1 @MOLECULE FDBF02427_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9980 -1.4520 -0.1270 N.3 1 UNK -0.2184 2 C 0.2210 -0.6360 -0.0120 C.3 1 UNK 0.0845 3 C1 0.6380 -0.8490 1.4310 C.3 1 UNK -0.0035 4 C2 -0.6860 -0.8570 2.1890 C.3 1 UNK 0.0160 5 C3 -1.7190 -1.2680 1.1410 C.3 1 UNK 0.0884 6 H 1.3360 -0.0750 1.7850 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 6 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF02427_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9980 -1.4520 -0.1270 N.3 1 UNK -0.2237 2 C 0.2210 -0.6360 -0.0120 C.3 1 UNK 0.0883 3 C1 0.6380 -0.8490 1.4310 C.3 1 UNK 0.0199 4 C2 -0.6860 -0.8570 2.1890 C.3 1 UNK 0.0146 5 C3 -1.7190 -1.2680 1.1410 C.3 1 UNK 0.0510 6 H -2.4690 -0.4820 0.9680 H 1 UNK 0.0499 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF02427_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0430 -0.4350 -0.0580 N.3 1 UNK -0.2975 2 C -3.8680 -0.8390 1.0800 C.3 1 UNK 0.0686 3 C1 -5.2660 -0.4100 0.6580 C.3 1 UNK 0.0185 4 C2 -5.0500 0.7220 -0.3430 C.3 1 UNK 0.0185 5 C3 -3.5410 0.8860 -0.4380 C.3 1 UNK 0.0686 6 H -1.9700 -0.4260 0.1830 H 1 UNK 0.1232 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF02427_H_4 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.8830 0.6660 -0.2090 N.3 1 UNK -0.2975 2 C -5.9660 -0.3970 -0.4860 C.3 1 UNK 0.0686 3 C1 -7.0140 0.3280 -1.3080 C.3 1 UNK 0.0185 4 C2 -6.9980 1.7240 -0.7270 C.3 1 UNK 0.0185 5 C3 -5.5180 2.0200 -0.5880 C.3 1 UNK 0.0686 6 H -3.9900 0.4780 -0.8230 H 1 UNK 0.1232 @BOND 1 1 6 1 2 1 5 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF02430_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.7370 -6.9750 -0.1620 C.3 1 UNK 0.2714 2 O 12.3680 -6.2130 0.9970 O.3 1 UNK -0.3312 3 C1 11.2120 -5.4070 0.7340 C.3 1 UNK 0.1164 4 C2 9.9970 -6.3210 0.4800 C.3 1 UNK 0.0357 5 C3 10.2880 -7.2030 -0.7510 C.3 1 UNK 0.1555 6 C4 11.6090 -7.9630 -0.5270 C.3 1 UNK 0.0969 7 O1 10.3860 -6.3910 -1.9250 O.3 1 UNK -0.2232 8 C5 10.9390 -4.5160 1.9600 C.3 1 UNK 0.0319 9 O2 13.9270 -7.7390 0.0780 O.3 1 UNK -0.1898 10 H 9.0850 -5.7210 0.3440 H 1 UNK 0.0364 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 10 1 9 5 7 1 10 5 6 1 @MOLECULE FDBF02430_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.7370 -6.9750 -0.1620 C.3 1 UNK 0.2343 2 O 12.3680 -6.2130 0.9970 O.3 1 UNK -0.3330 3 C1 11.2120 -5.4070 0.7340 C.3 1 UNK 0.1204 4 C2 9.9970 -6.3210 0.4800 C.3 1 UNK 0.0627 5 C3 10.2880 -7.2030 -0.7510 C.3 1 UNK 0.1595 6 C4 11.6090 -7.9630 -0.5270 C.3 1 UNK 0.0940 7 O1 10.3860 -6.3910 -1.9250 O.3 1 UNK -0.2229 8 C5 10.9390 -4.5160 1.9600 C.3 1 UNK 0.0322 9 O2 13.9270 -7.7390 0.0780 O.3 1 UNK -0.3600 10 H 14.8060 -7.0940 0.2230 H 1 UNK 0.2129 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 7 1 9 5 6 1 10 9 10 1 @MOLECULE FDBF02430_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4920 -0.5660 0.1970 C.3 1 UNK 0.2714 2 O -3.8900 -0.0880 1.4900 O.3 1 UNK -0.3312 3 C1 -5.0890 0.6930 1.3990 C.3 1 UNK 0.1164 4 C2 -5.4040 1.2770 2.7890 C.3 1 UNK 0.0319 5 C3 -6.2630 -0.1950 0.9370 C.3 1 UNK 0.0357 6 C4 -5.9210 -0.7990 -0.4410 C.3 1 UNK 0.1555 7 C5 -4.5650 -1.5250 -0.3580 C.3 1 UNK 0.0969 8 O1 -5.8640 0.2310 -1.4320 O.3 1 UNK -0.2232 9 O2 -2.2500 -1.2790 0.2700 O.3 1 UNK -0.1898 10 H -7.1890 0.3980 0.9020 H 1 UNK 0.0364 @BOND 1 1 7 1 2 1 9 1 3 1 2 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 6 1 8 5 10 1 9 6 8 1 10 6 7 1 @MOLECULE FDBF02430_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.6710 -8.5750 0.7930 C.3 1 UNK 0.2714 2 C1 8.8320 -8.6520 -0.4980 C.3 1 UNK 0.0969 3 C2 8.0400 -7.3380 -0.6410 C.3 1 UNK 0.1555 4 C3 7.1880 -7.1170 0.6270 C.3 1 UNK 0.0357 5 C4 8.1470 -7.1070 1.8350 C.3 1 UNK 0.1164 6 O 8.8310 -8.3630 1.9370 O.3 1 UNK -0.3312 7 C5 7.3510 -6.8470 3.1280 C.3 1 UNK 0.0319 8 O1 7.2410 -7.3600 -1.8270 O.3 1 UNK -0.2232 9 O2 10.4220 -9.7840 0.9430 O.3 1 UNK -0.1898 10 H 6.4540 -7.9240 0.7690 H 1 UNK 0.0364 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 10 1 8 4 5 1 9 5 6 1 10 5 7 1 @MOLECULE FDBF02430_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.6710 -8.5750 0.7930 C.3 1 UNK 0.2343 2 C1 8.8320 -8.6520 -0.4980 C.3 1 UNK 0.0940 3 C2 8.0400 -7.3380 -0.6410 C.3 1 UNK 0.1595 4 C3 7.1880 -7.1170 0.6270 C.3 1 UNK 0.0627 5 C4 8.1470 -7.1070 1.8350 C.3 1 UNK 0.1204 6 O 8.8310 -8.3630 1.9370 O.3 1 UNK -0.3330 7 C5 7.3510 -6.8470 3.1280 C.3 1 UNK 0.0322 8 O1 7.2410 -7.3600 -1.8270 O.3 1 UNK -0.2229 9 O2 10.4220 -9.7840 0.9430 O.3 1 UNK -0.3600 10 H 11.0870 -9.7320 1.8180 H 1 UNK 0.2129 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 7 1 10 9 10 1 @MOLECULE FDBF02430_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.8170 -10.3610 0.8350 C.3 1 UNK 0.2714 2 O 13.1800 -9.0860 0.6740 O.3 1 UNK -0.3312 3 C1 12.4610 -8.7330 1.8630 C.3 1 UNK 0.1164 4 C2 11.2900 -9.7170 2.0850 C.3 1 UNK 0.0357 5 C3 11.9090 -11.1110 2.3030 C.3 1 UNK 0.1555 6 C4 12.7760 -11.4750 1.0820 C.3 1 UNK 0.0969 7 O1 10.8740 -12.0840 2.4670 O.3 1 UNK -0.2232 8 C5 11.9790 -7.2720 1.7860 C.3 1 UNK 0.0319 9 O2 14.5680 -10.6500 -0.3500 O.3 1 UNK -0.1898 10 H 10.6250 -9.7680 1.2100 H 1 UNK 0.0364 @BOND 1 1 9 1 2 1 2 1 3 1 6 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 10 1 8 4 5 1 9 5 6 1 10 5 7 1 @MOLECULE FDBF02430_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.8170 -10.3610 0.8350 C.3 1 UNK 0.2343 2 O 13.1800 -9.0860 0.6740 O.3 1 UNK -0.3330 3 C1 12.4610 -8.7330 1.8630 C.3 1 UNK 0.1204 4 C2 11.2900 -9.7170 2.0850 C.3 1 UNK 0.0627 5 C3 11.9090 -11.1110 2.3030 C.3 1 UNK 0.1595 6 C4 12.7760 -11.4750 1.0820 C.3 1 UNK 0.0940 7 O1 10.8740 -12.0840 2.4670 O.3 1 UNK -0.2229 8 C5 11.9790 -7.2720 1.7860 C.3 1 UNK 0.0322 9 O2 14.5680 -10.6500 -0.3500 O.3 1 UNK -0.3600 10 H 15.1960 -11.5410 -0.2040 H 1 UNK 0.2129 @BOND 1 1 9 1 2 1 2 1 3 1 6 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 7 1 10 9 10 1 @MOLECULE FDBF02430_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3500 0.3130 -0.9590 O.3 1 UNK -0.3330 2 C 5.2800 -0.5970 -0.3540 C.3 1 UNK 0.2343 3 C1 4.7610 -1.0950 1.0160 C.3 1 UNK 0.0940 4 C2 3.3170 -0.6190 1.2630 C.3 1 UNK 0.1595 5 O1 2.7880 -1.2800 2.4150 O.3 1 UNK -0.2229 6 C3 2.4670 -0.9660 0.0260 C.3 1 UNK 0.0627 7 C4 3.0950 -0.3290 -1.2410 C.3 1 UNK 0.1204 8 C5 2.1630 0.7200 -1.8820 C.3 1 UNK 0.0322 9 O2 6.5230 0.0930 -0.1750 O.3 1 UNK -0.3600 10 H 7.3030 -0.5870 0.1980 H 1 UNK 0.2129 @BOND 1 1 7 1 2 1 2 1 3 2 9 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF02434_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.7370 -6.9750 -0.1620 C.3 1 UNK 0.0962 2 O 12.3680 -6.2130 0.9970 O.3 1 UNK -0.3627 3 C1 11.2120 -5.4070 0.7340 C.3 1 UNK 0.1173 4 C2 9.9970 -6.3210 0.4800 C.3 1 UNK 0.0624 5 C3 10.2880 -7.2030 -0.7510 C.3 1 UNK 0.1565 6 C4 11.6090 -7.9630 -0.5270 C.3 1 UNK 0.0582 7 O1 10.3860 -6.3910 -1.9250 O.3 1 UNK -0.2230 8 C5 10.9390 -4.5160 1.9600 C.3 1 UNK 0.0321 9 H 13.6500 -7.5610 0.0220 H 1 UNK 0.0629 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 7 1 9 5 6 1 @MOLECULE FDBF02434_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.7370 -6.9750 -0.1620 C.3 1 UNK 0.1446 2 O 12.3680 -6.2130 0.9970 O.3 1 UNK -0.3564 3 C1 11.2120 -5.4070 0.7340 C.3 1 UNK 0.1138 4 C2 9.9970 -6.3210 0.4800 C.3 1 UNK 0.0355 5 C3 10.2880 -7.2030 -0.7510 C.3 1 UNK 0.1529 6 C4 11.6090 -7.9630 -0.5270 C.3 1 UNK 0.0647 7 O1 10.3860 -6.3910 -1.9250 O.3 1 UNK -0.2233 8 C5 10.9390 -4.5160 1.9600 C.3 1 UNK 0.0318 9 H 9.0850 -5.7210 0.3440 H 1 UNK 0.0364 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 9 1 8 5 7 1 9 5 6 1 @MOLECULE FDBF02434_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.6440 -6.3670 0.4030 C.3 1 UNK 0.1446 2 O 7.5320 -7.2590 -0.7140 O.3 1 UNK -0.3564 3 C1 6.4520 -8.1800 -0.5140 C.3 1 UNK 0.1138 4 C2 5.1010 -7.4360 -0.4380 C.3 1 UNK 0.0355 5 C3 5.1530 -6.3780 0.6840 C.3 1 UNK 0.1529 6 C4 6.3870 -5.4790 0.4820 C.3 1 UNK 0.0647 7 O1 5.2250 -7.0180 1.9620 O.3 1 UNK -0.2233 8 C5 6.4260 -9.1790 -1.6860 C.3 1 UNK 0.0318 9 H 4.2960 -8.1620 -0.2480 H 1 UNK 0.0364 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 7 1 @MOLECULE FDBF02434_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.6710 -8.5750 0.7930 C.3 1 UNK 0.0962 2 C1 8.8320 -8.6520 -0.4980 C.3 1 UNK 0.0582 3 C2 8.0400 -7.3380 -0.6410 C.3 1 UNK 0.1565 4 C3 7.1880 -7.1170 0.6270 C.3 1 UNK 0.0624 5 C4 8.1470 -7.1070 1.8350 C.3 1 UNK 0.1173 6 O 8.8310 -8.3630 1.9370 O.3 1 UNK -0.3627 7 C5 7.3510 -6.8470 3.1280 C.3 1 UNK 0.0321 8 O1 7.2410 -7.3600 -1.8270 O.3 1 UNK -0.2230 9 H 10.2480 -9.5050 0.9080 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 7 1 @MOLECULE FDBF02434_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.6710 -8.5750 0.7930 C.3 1 UNK 0.1446 2 C1 8.8320 -8.6520 -0.4980 C.3 1 UNK 0.0647 3 C2 8.0400 -7.3380 -0.6410 C.3 1 UNK 0.1529 4 C3 7.1880 -7.1170 0.6270 C.3 1 UNK 0.0355 5 C4 8.1470 -7.1070 1.8350 C.3 1 UNK 0.1138 6 O 8.8310 -8.3630 1.9370 O.3 1 UNK -0.3564 7 C5 7.3510 -6.8470 3.1280 C.3 1 UNK 0.0318 8 O1 7.2410 -7.3600 -1.8270 O.3 1 UNK -0.2233 9 H 6.4540 -7.9240 0.7690 H 1 UNK 0.0364 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 7 1 @MOLECULE FDBF02434_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.8170 -10.3610 0.8350 C.3 1 UNK 0.0962 2 O 13.1800 -9.0860 0.6740 O.3 1 UNK -0.3627 3 C1 12.4610 -8.7330 1.8630 C.3 1 UNK 0.1173 4 C2 11.2900 -9.7170 2.0850 C.3 1 UNK 0.0624 5 C3 11.9090 -11.1110 2.3030 C.3 1 UNK 0.1565 6 C4 12.7760 -11.4750 1.0820 C.3 1 UNK 0.0582 7 O1 10.8740 -12.0840 2.4670 O.3 1 UNK -0.2230 8 C5 11.9790 -7.2720 1.7860 C.3 1 UNK 0.0321 9 H 14.3940 -10.5830 -0.0750 H 1 UNK 0.0629 @BOND 1 1 9 1 2 1 2 1 3 1 6 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 7 1 @MOLECULE FDBF02434_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.8170 -10.3610 0.8350 C.3 1 UNK 0.1446 2 O 13.1800 -9.0860 0.6740 O.3 1 UNK -0.3564 3 C1 12.4610 -8.7330 1.8630 C.3 1 UNK 0.1138 4 C2 11.2900 -9.7170 2.0850 C.3 1 UNK 0.0355 5 C3 11.9090 -11.1110 2.3030 C.3 1 UNK 0.1529 6 C4 12.7760 -11.4750 1.0820 C.3 1 UNK 0.0647 7 O1 10.8740 -12.0840 2.4670 O.3 1 UNK -0.2233 8 C5 11.9790 -7.2720 1.7860 C.3 1 UNK 0.0318 9 H 10.6250 -9.7680 1.2100 H 1 UNK 0.0364 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 7 1 @MOLECULE FDBF02435_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7220 -0.9050 0.3100 C.2 1 UNK -0.0079 2 C1 -1.4910 -2.0690 -0.3090 C.2 1 UNK -0.0034 3 C2 -0.2830 1.1220 0.7660 C.3 1 UNK -0.0028 4 N -2.3980 1.2970 -0.5040 N.3 1 UNK -0.1285 5 C3 -1.2540 0.4290 -0.2110 C.3 1 UNK 0.1095 6 H 0.6150 0.5430 1.0260 H 1 UNK 0.0331 @BOND 1 1 2 2 2 1 5 1 3 3 5 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF02438_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6770 3.4290 0.2550 O.2 1 UNK -0.2855 2 C -3.5410 3.1850 0.6470 C.2 1 UNK 0.2395 3 O1 -0.0680 2.7990 -0.4830 O.3 1 UNK -0.3598 4 C1 -0.4850 1.4250 -0.5200 C.3 1 UNK 0.0968 5 C2 -1.8680 1.3830 0.1100 C.3 1 UNK 0.0658 6 C3 -2.4310 2.7430 -0.2590 C.3 1 UNK 0.2105 7 O2 -2.8950 2.7650 -1.5950 O.3 1 UNK -0.2151 8 C4 -1.1900 3.6180 -0.0930 C.3 1 UNK 0.1498 9 C5 -1.1720 4.8940 -0.9180 C.3 1 UNK 0.0351 10 H 0.1950 0.7750 0.0490 H 1 UNK 0.0629 @BOND 1 1 2 2 2 2 6 1 3 3 4 1 4 3 8 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 1 10 8 9 1 @MOLECULE FDBF02438_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6770 3.4290 0.2550 O.2 1 UNK -0.2855 2 C -3.5410 3.1850 0.6470 C.2 1 UNK 0.2392 3 O1 -0.0680 2.7990 -0.4830 O.3 1 UNK -0.3535 4 C1 -0.4850 1.4250 -0.5200 C.3 1 UNK 0.1409 5 C2 -1.8680 1.3830 0.1100 C.3 1 UNK 0.0451 6 C3 -2.4310 2.7430 -0.2590 C.3 1 UNK 0.2072 7 O2 -2.8950 2.7650 -1.5950 O.3 1 UNK -0.2154 8 C4 -1.1900 3.6180 -0.0930 C.3 1 UNK 0.1500 9 C5 -1.1720 4.8940 -0.9180 C.3 1 UNK 0.0351 10 H -2.4580 0.5470 -0.2940 H 1 UNK 0.0370 @BOND 1 1 2 2 2 2 6 1 3 3 4 1 4 3 8 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 6 8 1 10 8 9 1 @MOLECULE FDBF02439_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.0700 -0.2210 -0.7480 O.3 1 UNK -0.4559 2 C 5.9950 -1.3490 0.1350 C.3 1 UNK 0.1589 3 C1 4.5040 -0.9990 0.4280 C.3 1 UNK 0.1486 4 C2 4.8270 0.1230 -0.5040 C.2 1 UNK 0.3200 5 O1 4.1680 1.0660 -0.9120 O.2 1 UNK -0.2500 6 H 6.5940 -1.1490 1.0350 H 1 UNK 0.0784 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 2 @MOLECULE FDBF02439_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.0700 -0.2210 -0.7480 O.3 1 UNK -0.4484 2 C 5.9950 -1.3490 0.1350 C.3 1 UNK 0.2152 3 C1 4.5040 -0.9990 0.4280 C.3 1 UNK 0.1209 4 C2 4.8270 0.1230 -0.5040 C.2 1 UNK 0.3161 5 O1 4.1680 1.0660 -0.9120 O.2 1 UNK -0.2503 6 H 3.8600 -1.7220 -0.0930 H 1 UNK 0.0465 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 6 1 6 4 5 2 @MOLECULE FDBF02442_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4260 -1.2130 -0.9160 C.3 1 UNK 0.1070 2 N -1.1390 -0.0770 -0.3740 N.ar 1 UNK -0.3180 3 C1 -0.5870 1.1010 0.0570 C.ar 1 UNK 0.0977 4 N1 -1.5090 1.9360 0.4940 N.ar 1 UNK -0.2351 5 C2 -2.7030 1.2700 0.3380 C.ar 1 UNK 0.0980 6 C3 -2.4970 0.0050 -0.2050 C.ar 1 UNK 0.0784 7 C4 -3.5320 -0.8920 -0.4720 C.ar 1 UNK 0.0187 8 C5 -4.8290 -0.4660 -0.1670 C.ar 1 UNK 0.0016 9 C6 -5.0670 0.7970 0.3790 C.ar 1 UNK 0.0016 10 C7 -4.0120 1.6810 0.6390 C.ar 1 UNK 0.0206 11 C8 -0.0090 -2.2070 0.1600 C.3 1 UNK 0.0265 12 H 0.5020 1.2440 0.0060 H 1 UNK 0.1029 @BOND 1 1 2 1 2 1 11 1 3 2 6 ar 4 2 3 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF02442_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4260 -1.2130 -0.9160 C.3 1 UNK 0.1031 2 N -1.1390 -0.0770 -0.3740 N.ar 1 UNK -0.3094 3 C1 -0.5870 1.1010 0.0570 C.ar 1 UNK 0.1785 4 N1 -1.5090 1.9360 0.4940 N.ar 1 UNK -0.2239 5 C2 -2.7030 1.2700 0.3380 C.ar 1 UNK 0.0988 6 C3 -2.4970 0.0050 -0.2050 C.ar 1 UNK 0.0789 7 C4 -3.5320 -0.8920 -0.4720 C.ar 1 UNK 0.0188 8 C5 -4.8290 -0.4660 -0.1670 C.ar 1 UNK 0.0016 9 C6 -5.0670 0.7970 0.3790 C.ar 1 UNK 0.0016 10 C7 -4.0120 1.6810 0.6390 C.ar 1 UNK 0.0206 11 C8 -0.0090 -2.2070 0.1600 C.3 1 UNK -0.0018 12 H 0.5530 -3.0340 -0.2970 H 1 UNK 0.0332 @BOND 1 1 2 1 2 1 11 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF02443_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4260 -1.2130 -0.9160 C.3 1 UNK 0.1424 2 N -1.1390 -0.0770 -0.3740 N.ar 1 UNK -0.3153 3 C1 -0.5870 1.1010 0.0570 C.ar 1 UNK 0.0978 4 N1 -1.5090 1.9360 0.4940 N.ar 1 UNK -0.2351 5 C2 -2.7030 1.2700 0.3380 C.ar 1 UNK 0.0980 6 C3 -2.4970 0.0050 -0.2050 C.ar 1 UNK 0.0785 7 C4 -3.5320 -0.8920 -0.4720 C.ar 1 UNK 0.0187 8 C5 -4.8290 -0.4660 -0.1670 C.ar 1 UNK 0.0016 9 C6 -5.0670 0.7970 0.3790 C.ar 1 UNK 0.0016 10 C7 -4.0120 1.6810 0.6390 C.ar 1 UNK 0.0206 11 O 0.7180 -3.2760 -0.4310 O.3 1 UNK -0.2182 12 C8 -0.0090 -2.2070 0.1600 C.3 1 UNK 0.2065 13 H 0.5020 1.2440 0.0060 H 1 UNK 0.1029 @BOND 1 1 2 1 2 1 12 1 3 2 6 ar 4 2 3 ar 5 3 13 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF02443_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4260 -1.2130 -0.9160 C.3 1 UNK 0.1392 2 N -1.1390 -0.0770 -0.3740 N.ar 1 UNK -0.3064 3 C1 -0.5870 1.1010 0.0570 C.ar 1 UNK 0.1786 4 N1 -1.5090 1.9360 0.4940 N.ar 1 UNK -0.2239 5 C2 -2.7030 1.2700 0.3380 C.ar 1 UNK 0.0988 6 C3 -2.4970 0.0050 -0.2050 C.ar 1 UNK 0.0790 7 C4 -3.5320 -0.8920 -0.4720 C.ar 1 UNK 0.0188 8 C5 -4.8290 -0.4660 -0.1670 C.ar 1 UNK 0.0016 9 C6 -5.0670 0.7970 0.3790 C.ar 1 UNK 0.0016 10 C7 -4.0120 1.6810 0.6390 C.ar 1 UNK 0.0206 11 O 0.7180 -3.2760 -0.4310 O.3 1 UNK -0.3799 12 C8 -0.0090 -2.2070 0.1600 C.3 1 UNK 0.1616 13 H 1.0340 -4.0140 0.3210 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 12 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 14 11 13 1 @MOLECULE FDBF02447_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0770 1.8280 0.2930 O.3 1 UNK -0.4487 2 C -0.8200 1.5320 -0.3240 C.3 1 UNK 0.2085 3 C1 -0.4830 0.1310 0.1410 C.3 1 UNK 0.0504 4 C2 -1.8570 -0.5210 0.2560 C.3 1 UNK 0.0807 5 C3 -2.7210 0.6640 0.6100 C.2 1 UNK 0.3125 6 O1 -3.8460 0.6050 1.0830 O.2 1 UNK -0.2505 7 C4 0.5350 -0.5650 -0.7440 C.3 1 UNK 0.0041 8 H -2.2430 -1.0010 -0.6550 H 1 UNK 0.0429 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 2 @MOLECULE FDBF02447_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0770 1.8280 0.2930 O.3 1 UNK -0.4485 2 C -0.8200 1.5320 -0.3240 C.3 1 UNK 0.2085 3 C1 -0.4830 0.1310 0.1410 C.3 1 UNK 0.0507 4 C2 -1.8570 -0.5210 0.2560 C.3 1 UNK 0.1129 5 C3 -2.7210 0.6640 0.6100 C.2 1 UNK 0.3171 6 O1 -3.8460 0.6050 1.0830 O.2 1 UNK -0.2501 7 C4 0.5350 -0.5650 -0.7440 C.3 1 UNK -0.0221 8 H 1.5580 -0.2290 -0.5200 H 1 UNK 0.0314 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 2 8 7 8 1 @MOLECULE FDBF02448_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0770 1.8280 0.2930 O.3 1 UNK -0.4488 2 C -0.8200 1.5320 -0.3240 C.3 1 UNK 0.2047 3 C1 -0.4830 0.1310 0.1410 C.3 1 UNK 0.0322 4 C2 -1.8570 -0.5210 0.2560 C.3 1 UNK 0.0987 5 C3 -2.7210 0.6640 0.6100 C.2 1 UNK 0.3162 6 O1 -3.8460 0.6050 1.0830 O.2 1 UNK -0.2501 7 C4 -2.3910 -1.1850 -1.0050 C.3 1 UNK 0.0109 8 C5 -3.8290 -1.6450 -0.8320 C.3 1 UNK 0.0006 9 H 0.2550 -0.3730 -0.5000 H 1 UNK 0.0358 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 2 9 7 8 1 @MOLECULE FDBF02449_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3023 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.1781 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2322 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.0607 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1517 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4042 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.1322 10 H 4.2390 1.5490 0.1040 H 1 UNK 0.0854 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 10 1 8 5 7 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF02449_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3107 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.0980 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2333 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.1237 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1607 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4048 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.1315 10 H 2.4950 -1.9810 1.5750 H 1 UNK 0.1029 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF02449_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3600 -1.0380 -0.3630 N.ar 1 UNK -0.3082 2 C 2.7860 -1.1490 0.9180 C.ar 1 UNK 0.1784 3 N1 3.5710 -0.1460 1.2430 N.ar 1 UNK -0.2221 4 C1 3.6380 0.6280 0.1110 C.ar 1 UNK 0.1245 5 C2 2.8860 0.0860 -0.9050 C.ar 1 UNK 0.1609 6 O 2.7460 1.9290 -2.3320 O.co2 1 UNK -0.2389 7 C3 2.6810 0.5620 -2.2360 C.2 1 UNK 0.4048 8 O1 2.4610 -0.1180 -3.2550 O.co2 1 UNK -0.2389 9 C4 1.4730 -1.9800 -1.0530 C.3 1 UNK 0.0822 10 H 0.4130 -1.7120 -0.9300 H 1 UNK 0.0571 @BOND 1 1 9 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 7 1 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF02449_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7110 -0.7150 0.4820 N.ar 1 UNK -0.3108 2 C 1.9330 -0.1060 -0.4380 C.ar 1 UNK 0.0534 3 C1 2.6610 0.9140 -0.9550 C.ar 1 UNK 0.1130 4 N1 3.9010 0.9560 -0.3680 N.ar 1 UNK -0.2227 5 C2 3.8980 -0.0370 0.4930 C.ar 1 UNK 0.1784 6 C3 2.3850 -1.8550 1.3060 C.3 1 UNK 0.1317 7 C4 0.5350 -0.5650 -0.7440 C.3 1 UNK 0.0193 8 H -0.2030 -0.0610 -0.1020 H 1 UNK 0.0377 @BOND 1 1 2 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 4 5 ar 8 7 8 1 @MOLECULE FDBF02450_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0770 1.8280 0.2930 O.3 1 UNK -0.4485 2 C -0.8200 1.5320 -0.3240 C.3 1 UNK 0.2085 3 C1 -0.4830 0.1310 0.1410 C.3 1 UNK 0.0502 4 C2 -1.8570 -0.5210 0.2560 C.3 1 UNK 0.1023 5 C3 -2.7210 0.6640 0.6100 C.2 1 UNK 0.3165 6 O1 -3.8460 0.6050 1.0830 O.2 1 UNK -0.2501 7 C4 0.5350 -0.5650 -0.7440 C.3 1 UNK -0.0221 8 C5 -2.3910 -1.1850 -1.0050 C.3 1 UNK 0.0112 9 C6 -3.8290 -1.6450 -0.8320 C.3 1 UNK 0.0006 10 H 1.5580 -0.2290 -0.5200 H 1 UNK 0.0314 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 2 9 7 10 1 10 8 9 1 @MOLECULE FDBF02451_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0770 1.8280 0.2930 O.3 1 UNK -0.4487 2 C -0.8200 1.5320 -0.3240 C.3 1 UNK 0.2089 3 C1 -0.4830 0.1310 0.1410 C.3 1 UNK 0.0563 4 C2 -1.8570 -0.5210 0.2560 C.3 1 UNK 0.0811 5 C3 -2.7210 0.6640 0.6100 C.2 1 UNK 0.3125 6 O1 -3.8460 0.6050 1.0830 O.2 1 UNK -0.2505 7 N 2.7110 -0.7150 0.4820 N.ar 1 UNK -0.3105 8 C4 1.9330 -0.1060 -0.4380 C.ar 1 UNK 0.0577 9 C5 2.6610 0.9140 -0.9550 C.ar 1 UNK 0.1133 10 N1 3.9010 0.9560 -0.3680 N.ar 1 UNK -0.2227 11 C6 3.8980 -0.0370 0.4930 C.ar 1 UNK 0.1784 12 C7 2.3850 -1.8550 1.3060 C.3 1 UNK 0.1317 13 C8 0.5350 -0.5650 -0.7440 C.3 1 UNK 0.0494 14 H -2.2430 -1.0010 -0.6550 H 1 UNK 0.0429 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 13 1 5 3 4 1 6 4 14 1 7 4 5 1 8 5 6 2 9 7 8 ar 10 7 11 ar 11 7 12 1 12 8 9 ar 13 8 13 1 14 9 10 ar 15 10 11 ar @MOLECULE FDBF02452_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0770 1.8280 0.2930 O.3 1 UNK -0.4488 2 C -0.8200 1.5320 -0.3240 C.3 1 UNK 0.2047 3 C1 -0.4830 0.1310 0.1410 C.3 1 UNK 0.0327 4 C2 -1.8570 -0.5210 0.2560 C.3 1 UNK 0.1090 5 C3 -2.7210 0.6640 0.6100 C.2 1 UNK 0.3168 6 O1 -3.8460 0.6050 1.0830 O.2 1 UNK -0.2501 7 H 0.2550 -0.3730 -0.5000 H 1 UNK 0.0358 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 2 @MOLECULE FDBF02452_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0770 1.8280 0.2930 O.3 1 UNK -0.4487 2 C -0.8200 1.5320 -0.3240 C.3 1 UNK 0.2087 3 C1 -0.4830 0.1310 0.1410 C.3 1 UNK 0.0542 4 C2 -1.8570 -0.5210 0.2560 C.3 1 UNK 0.0809 5 C3 -2.7210 0.6640 0.6100 C.2 1 UNK 0.3125 6 O1 -3.8460 0.6050 1.0830 O.2 1 UNK -0.2505 7 H -2.2430 -1.0010 -0.6550 H 1 UNK 0.0429 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 7 1 6 4 5 1 7 5 6 2 @MOLECULE FDBF02453_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2425 2 C -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0979 3 C1 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.1060 4 C2 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0113 5 C3 -2.1190 -1.6230 -0.4600 C.ar 1 UNK -0.0436 6 C4 -2.9620 -0.5170 -0.5330 C.ar 1 UNK -0.0067 7 C5 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0184 8 C6 -3.3110 1.8930 -0.2700 C.ar 1 UNK 0.0031 9 C7 -2.8100 3.1440 0.0600 C.ar 1 UNK 0.0207 10 C8 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0989 11 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.1265 12 H -2.4960 -2.6240 -0.7170 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 12 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF02453_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2425 2 C -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0958 3 C1 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0787 4 C2 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0173 5 C3 -2.1190 -1.6230 -0.4600 C.ar 1 UNK 0.0014 6 C4 -2.9620 -0.5170 -0.5330 C.ar 1 UNK 0.0016 7 C5 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0190 8 C6 -3.3110 1.8930 -0.2700 C.ar 1 UNK 0.0031 9 C7 -2.8100 3.1440 0.0600 C.ar 1 UNK 0.0207 10 C8 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0989 11 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.2638 12 H 1.7250 -0.9000 0.7370 H 1 UNK 0.1700 @BOND 1 1 2 ar 2 1 10 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF02454_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2425 2 C -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0960 3 C1 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0817 4 C2 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0542 5 C3 -2.1190 -1.6230 -0.4600 C.ar 1 UNK 0.1401 6 C4 -2.9620 -0.5170 -0.5330 C.ar 1 UNK 0.0385 7 C5 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0220 8 C6 -3.3110 1.8930 -0.2700 C.ar 1 UNK 0.0032 9 C7 -2.8100 3.1440 0.0600 C.ar 1 UNK 0.0207 10 C8 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0989 11 O -2.5850 -2.8600 -0.7780 O.3 1 UNK -0.4714 12 C9 -1.6650 -3.9470 -0.6800 C.3 1 UNK 0.2525 13 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.2638 14 H 1.7250 -0.9000 0.7370 H 1 UNK 0.1700 @BOND 1 1 2 ar 2 1 10 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 5 11 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 15 13 14 1 @MOLECULE FDBF02455_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2425 2 C -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0960 3 C1 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0823 4 C2 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0093 5 C3 -2.1190 -1.6230 -0.4600 C.ar 1 UNK -0.0437 6 C4 -2.9620 -0.5170 -0.5330 C.ar 1 UNK -0.0067 7 C5 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0184 8 C6 -3.3110 1.8930 -0.2700 C.ar 1 UNK 0.0031 9 C7 -2.8100 3.1440 0.0600 C.ar 1 UNK 0.0207 10 C8 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0989 11 C9 1.9460 -1.1690 0.7590 C.3 1 UNK 0.1123 12 C10 1.6570 -1.9310 2.0480 C.3 1 UNK 0.0252 13 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.2361 14 H -2.4960 -2.6240 -0.7170 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 5 14 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 13 1 15 11 12 1 @MOLECULE FDBF02455_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2425 2 C -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0960 3 C1 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0824 4 C2 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0176 5 C3 -2.1190 -1.6230 -0.4600 C.ar 1 UNK 0.0014 6 C4 -2.9620 -0.5170 -0.5330 C.ar 1 UNK 0.0016 7 C5 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0190 8 C6 -3.3110 1.8930 -0.2700 C.ar 1 UNK 0.0031 9 C7 -2.8100 3.1440 0.0600 C.ar 1 UNK 0.0207 10 C8 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0989 11 C9 1.9460 -1.1690 0.7590 C.3 1 UNK 0.0709 12 C10 1.6570 -1.9310 2.0480 C.3 1 UNK 0.0187 13 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.2421 14 H 2.9860 -0.8100 0.7390 H 1 UNK 0.0543 @BOND 1 1 2 ar 2 1 10 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 13 1 14 11 14 1 15 11 12 1 @MOLECULE FDBF02456_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2425 2 C -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0962 3 C1 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0855 4 C2 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0545 5 C3 -2.1190 -1.6230 -0.4600 C.ar 1 UNK 0.1401 6 C4 -2.9620 -0.5170 -0.5330 C.ar 1 UNK 0.0385 7 C5 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0220 8 C6 -3.3110 1.8930 -0.2700 C.ar 1 UNK 0.0032 9 C7 -2.8100 3.1440 0.0600 C.ar 1 UNK 0.0207 10 C8 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0989 11 C9 1.9460 -1.1690 0.7590 C.3 1 UNK 0.0709 12 C10 1.6570 -1.9310 2.0480 C.3 1 UNK 0.0187 13 O -2.5850 -2.8600 -0.7780 O.3 1 UNK -0.4714 14 C11 -1.6650 -3.9470 -0.6800 C.3 1 UNK 0.2525 15 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.2420 16 H 2.9860 -0.8100 0.7390 H 1 UNK 0.0543 @BOND 1 1 2 ar 2 1 10 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 15 1 7 4 5 ar 8 5 13 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 15 1 15 11 16 1 16 11 12 1 17 13 14 1 @MOLECULE FDBF02457_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3970 -0.6690 0.7310 C.3 1 UNK -0.0047 2 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2425 3 C1 -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0960 4 C2 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0828 5 C3 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0176 6 C4 -2.1190 -1.6230 -0.4600 C.ar 1 UNK 0.0014 7 C5 -2.9620 -0.5170 -0.5330 C.ar 1 UNK 0.0016 8 C6 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0190 9 C7 -3.3110 1.8930 -0.2700 C.ar 1 UNK 0.0031 10 C8 -2.8100 3.1440 0.0600 C.ar 1 UNK 0.0207 11 C9 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0989 12 C10 1.9460 -1.1690 0.7590 C.3 1 UNK 0.0884 13 C11 1.6570 -1.9310 2.0480 C.3 1 UNK 0.0230 14 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.2382 15 H 3.6230 -0.0810 -0.1710 H 1 UNK 0.0330 @BOND 1 1 15 1 2 1 12 1 3 2 3 ar 4 2 11 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 14 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 14 1 16 12 13 1 @MOLECULE FDBF02457_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3970 -0.6690 0.7310 C.3 1 UNK 0.0233 2 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2425 3 C1 -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0960 4 C2 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0822 5 C3 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0093 6 C4 -2.1190 -1.6230 -0.4600 C.ar 1 UNK -0.0437 7 C5 -2.9620 -0.5170 -0.5330 C.ar 1 UNK -0.0067 8 C6 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0184 9 C7 -3.3110 1.8930 -0.2700 C.ar 1 UNK 0.0031 10 C8 -2.8100 3.1440 0.0600 C.ar 1 UNK 0.0207 11 C9 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0989 12 C10 1.9460 -1.1690 0.7590 C.3 1 UNK 0.0926 13 C11 1.6570 -1.9310 2.0480 C.3 1 UNK 0.0233 14 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.2379 15 H -2.4960 -2.6240 -0.7170 H 1 UNK 0.0630 @BOND 1 1 12 1 2 2 3 ar 3 2 11 ar 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 14 1 8 5 6 ar 9 6 15 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 14 1 16 12 13 1 @MOLECULE FDBF02458_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3970 -0.6690 0.7310 C.3 1 UNK -0.0047 2 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2425 3 C1 -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0962 4 C2 -0.2920 -0.1770 0.2740 C.ar 1 UNK 0.0858 5 C3 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0545 6 C4 -2.1190 -1.6230 -0.4600 C.ar 1 UNK 0.1401 7 C5 -2.9620 -0.5170 -0.5330 C.ar 1 UNK 0.0385 8 C6 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0220 9 C7 -3.3110 1.8930 -0.2700 C.ar 1 UNK 0.0032 10 C8 -2.8100 3.1440 0.0600 C.ar 1 UNK 0.0207 11 C9 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0989 12 C10 1.9460 -1.1690 0.7590 C.3 1 UNK 0.0884 13 C11 1.6570 -1.9310 2.0480 C.3 1 UNK 0.0230 14 O -2.5850 -2.8600 -0.7780 O.3 1 UNK -0.4714 15 C12 -1.6650 -3.9470 -0.6800 C.3 1 UNK 0.2525 16 N1 1.0280 -0.0520 0.6670 N.pl3 1 UNK -0.2381 17 H 3.6230 -0.0810 -0.1710 H 1 UNK 0.0330 @BOND 1 1 17 1 2 1 12 1 3 2 3 ar 4 2 11 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 16 1 9 5 6 ar 10 6 14 1 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 12 16 1 17 12 13 1 18 14 15 1 @MOLECULE FDBF02460_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0328 2 C1 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0573 3 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 4 C2 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 5 C3 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0521 6 C4 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 7 C5 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 8 C6 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 9 C7 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0221 10 C8 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0443 11 C9 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0224 12 C10 2.5350 0.6470 0.3080 C.2 1 UNK -0.0091 13 H -4.0520 -0.2000 1.1450 H 1 UNK 0.0621 @BOND 1 1 5 1 2 1 2 2 3 2 13 1 4 3 4 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 8 1 11 7 9 1 12 9 10 1 13 10 11 1 14 10 12 2 @MOLECULE FDBF02460_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0239 2 C1 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0048 3 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 4 C2 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 5 C3 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0527 6 C4 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 7 C5 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0072 8 C6 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 9 C7 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0215 10 C8 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0525 11 C9 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0218 12 C10 2.5350 0.6470 0.3080 C.2 1 UNK -0.0613 13 H 3.4930 0.3360 0.7500 H 1 UNK 0.0618 @BOND 1 1 5 1 2 1 2 2 3 3 4 1 4 4 8 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 11 1 9 7 8 1 10 7 9 1 11 9 10 1 12 10 11 1 13 10 12 2 14 12 13 1 @MOLECULE FDBF02461_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8430 0.2230 0.9110 C.3 1 UNK -0.0008 2 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2231 3 C1 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1520 4 C2 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0332 5 C3 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0069 6 C4 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0069 7 C5 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0332 8 C6 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 9 C7 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0488 10 C8 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0218 11 C9 2.5350 0.6470 0.3080 C.2 1 UNK -0.0392 12 H 4.6860 0.7580 0.4500 H 1 UNK 0.0361 @BOND 1 1 11 1 2 1 12 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 6 8 1 11 8 9 1 12 9 10 1 13 9 11 2 @MOLECULE FDBF02461_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8430 0.2230 0.9110 C.3 1 UNK 0.0300 2 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2235 3 C1 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1481 4 C2 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0085 5 C3 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0029 6 C4 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0066 7 C5 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0329 8 C6 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 9 C7 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0485 10 C8 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0215 11 C9 2.5350 0.6470 0.3080 C.2 1 UNK -0.0343 12 H -2.1640 -1.3170 -0.0600 H 1 UNK 0.0341 @BOND 1 1 11 1 2 2 3 1 3 3 7 1 4 3 4 1 5 4 5 1 6 4 12 1 7 5 6 1 8 5 10 1 9 6 7 1 10 6 8 1 11 8 9 1 12 9 10 1 13 9 11 2 @MOLECULE FDBF02462_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK 0.0502 2 C1 -4.0780 2.4080 -0.6880 C.1 1 UNK -0.0956 3 C2 -4.4710 2.4510 -1.8220 C.1 1 UNK -0.0903 4 C3 -4.9530 2.5000 -3.2020 C.3 1 UNK 0.0900 5 H -4.1930 1.7020 1.3500 H 1 UNK 0.0458 @BOND 1 1 2 1 2 1 5 1 3 2 3 3 4 3 4 1 @MOLECULE FDBF02463_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8430 0.2230 0.9110 C.3 1 UNK -0.0008 2 C1 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0239 3 C2 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0048 4 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 5 C3 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 6 C4 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0527 7 C5 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 8 C6 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 9 C7 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 10 C8 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 11 C9 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0488 12 C10 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0221 13 C11 2.5350 0.6470 0.3080 C.2 1 UNK -0.0392 14 H 4.6860 0.7580 0.4500 H 1 UNK 0.0361 @BOND 1 1 13 1 2 1 14 1 3 2 6 1 4 2 3 2 5 4 5 1 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 12 1 11 8 9 1 12 8 10 1 13 10 11 1 14 11 12 1 15 11 13 2 @MOLECULE FDBF02463_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8430 0.2230 0.9110 C.3 1 UNK 0.0300 2 C1 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0328 3 C2 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0573 4 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 5 C3 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 6 C4 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0521 7 C5 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 8 C6 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 9 C7 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 10 C8 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 11 C9 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0485 12 C10 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0221 13 C11 2.5350 0.6470 0.3080 C.2 1 UNK -0.0343 14 H -4.0520 -0.2000 1.1450 H 1 UNK 0.0621 @BOND 1 1 13 1 2 2 6 1 3 2 3 2 4 3 14 1 5 4 5 1 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 12 1 11 8 9 1 12 8 10 1 13 10 11 1 14 11 12 1 15 11 13 2 @MOLECULE FDBF02465_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK 0.0718 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK -0.0094 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK -0.0035 4 C3 -4.0780 2.4080 -0.6880 C.1 1 UNK -0.0914 5 C4 -4.4710 2.4510 -1.8220 C.1 1 UNK -0.0900 6 C5 -4.9530 2.5000 -3.2020 C.3 1 UNK 0.0900 7 H -4.4290 0.3840 1.2990 H 1 UNK 0.0325 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 2 3 1 5 4 5 3 6 5 6 1 @MOLECULE FDBF02466_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0170 0.9680 0.2690 C.3 1 UNK -0.0217 2 C1 3.8430 0.2230 0.9110 C.3 1 UNK 0.0209 3 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2231 4 C2 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1520 5 C3 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0332 6 C4 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0069 7 C5 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0069 8 C6 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0332 9 C7 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 10 C8 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0485 11 C9 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0218 12 C10 2.5350 0.6470 0.3080 C.2 1 UNK -0.0349 13 H 5.9860 0.6760 0.7010 H 1 UNK 0.0316 @BOND 1 1 13 1 2 1 2 1 3 2 12 1 4 3 4 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 8 1 11 7 9 1 12 9 10 1 13 10 11 1 14 10 12 2 @MOLECULE FDBF02466_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0170 0.9680 0.2690 C.3 1 UNK 0.0050 2 C1 3.8430 0.2230 0.9110 C.3 1 UNK 0.0254 3 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2235 4 C2 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1481 5 C3 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0085 6 C4 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0029 7 C5 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0066 8 C6 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0329 9 C7 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 10 C8 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0485 11 C9 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0215 12 C10 2.5350 0.6470 0.3080 C.2 1 UNK -0.0346 13 H -2.1640 -1.3170 -0.0600 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 12 1 3 3 4 1 4 4 8 1 5 4 5 1 6 5 6 1 7 5 13 1 8 6 7 1 9 6 11 1 10 7 8 1 11 7 9 1 12 9 10 1 13 10 11 1 14 10 12 2 @MOLECULE FDBF02467_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0263 2 C1 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0027 3 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2229 4 C2 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1524 5 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 6 C3 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 7 C4 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 8 C5 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 9 C6 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 10 C7 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 11 C8 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0221 12 C9 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0443 13 C10 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0224 14 C11 2.5350 0.6470 0.3080 C.2 1 UNK -0.0091 15 H -4.4330 1.0060 1.4840 H 1 UNK 0.0710 @BOND 1 1 7 1 2 1 2 2 3 2 4 1 4 3 4 1 5 4 15 1 6 5 6 1 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 9 11 1 14 11 12 1 15 12 13 1 16 12 14 2 @MOLECULE FDBF02467_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0259 2 C1 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0046 3 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2152 4 C2 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.2080 5 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 6 C3 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 7 C4 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 8 C5 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 9 C6 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0072 10 C7 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 11 C8 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0215 12 C9 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0525 13 C10 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0218 14 C11 2.5350 0.6470 0.3080 C.2 1 UNK -0.0613 15 H 3.4930 0.3360 0.7500 H 1 UNK 0.0618 @BOND 1 1 7 1 2 1 2 2 3 2 4 1 4 3 4 1 5 5 6 1 6 6 10 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 13 1 11 9 10 1 12 9 11 1 13 11 12 1 14 12 13 1 15 12 14 2 16 14 15 1 @MOLECULE FDBF02467_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8430 0.2230 0.9110 C.3 1 UNK -0.0008 2 C1 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0259 3 C2 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0046 4 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2152 5 C3 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.2080 6 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 7 C4 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 8 C5 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 9 C6 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 10 C7 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 11 C8 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 12 C9 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 13 C10 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0488 14 C11 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0221 15 C12 2.5350 0.6470 0.3080 C.2 1 UNK -0.0392 16 H 4.6860 0.7580 0.4500 H 1 UNK 0.0361 @BOND 1 1 15 1 2 1 16 1 3 2 8 1 4 2 3 2 5 3 5 1 6 4 5 1 7 6 7 1 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 10 11 1 14 10 12 1 15 12 13 1 16 13 14 1 17 13 15 2 @MOLECULE FDBF02467_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8430 0.2230 0.9110 C.3 1 UNK 0.0300 2 C1 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0263 3 C2 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0027 4 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2229 5 C3 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1524 6 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 7 C4 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 8 C5 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 9 C6 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 10 C7 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 11 C8 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 12 C9 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 13 C10 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0485 14 C11 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0221 15 C12 2.5350 0.6470 0.3080 C.2 1 UNK -0.0343 16 H -4.4330 1.0060 1.4840 H 1 UNK 0.0710 @BOND 1 1 15 1 2 2 8 1 3 2 3 2 4 3 5 1 5 4 5 1 6 5 16 1 7 6 7 1 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 10 11 1 14 10 12 1 15 12 13 1 16 13 14 1 17 13 15 2 @MOLECULE FDBF02468_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0170 0.9680 0.2690 C.3 1 UNK -0.0217 2 C1 3.8430 0.2230 0.9110 C.3 1 UNK 0.0209 3 C2 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0239 4 C3 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0048 5 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 6 C4 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 7 C5 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0527 8 C6 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 9 C7 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 10 C8 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 11 C9 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 12 C10 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0485 13 C11 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0221 14 C12 2.5350 0.6470 0.3080 C.2 1 UNK -0.0349 15 H 5.9860 0.6760 0.7010 H 1 UNK 0.0316 @BOND 1 1 15 1 2 1 2 1 3 2 14 1 4 3 7 1 5 3 4 2 6 5 6 1 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 9 11 1 14 11 12 1 15 12 13 1 16 12 14 2 @MOLECULE FDBF02468_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0170 0.9680 0.2690 C.3 1 UNK 0.0050 2 C1 3.8430 0.2230 0.9110 C.3 1 UNK 0.0254 3 C2 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0328 4 C3 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0573 5 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 6 C4 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 7 C5 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0521 8 C6 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 9 C7 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 10 C8 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 11 C9 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 12 C10 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0485 13 C11 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0221 14 C12 2.5350 0.6470 0.3080 C.2 1 UNK -0.0346 15 H -4.0520 -0.2000 1.1450 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 14 1 3 3 7 1 4 3 4 2 5 4 15 1 6 5 6 1 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 9 11 1 14 11 12 1 15 12 13 1 16 12 14 2 @MOLECULE FDBF02470_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK 0.0782 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK 0.0394 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK 0.0033 4 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2277 5 C3 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1316 6 C4 -4.0780 2.4080 -0.6880 C.1 1 UNK -0.0910 7 C5 -4.4710 2.4510 -1.8220 C.1 1 UNK -0.0900 8 C6 -4.9530 2.5000 -3.2020 C.3 1 UNK 0.0900 9 H -3.4090 -0.4610 1.1010 H 1 UNK 0.0662 @BOND 1 1 6 1 2 1 2 1 3 2 5 1 4 2 3 1 5 4 5 1 6 5 9 1 7 6 7 3 8 7 8 1 @MOLECULE FDBF02472_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0170 0.9680 0.2690 C.3 1 UNK -0.0217 2 C1 3.8430 0.2230 0.9110 C.3 1 UNK 0.0209 3 C2 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0259 4 C3 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0046 5 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2152 6 C4 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.2080 7 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 8 C5 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 9 C6 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 10 C7 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 11 C8 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 12 C9 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 13 C10 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 14 C11 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0485 15 C12 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0221 16 C13 2.5350 0.6470 0.3080 C.2 1 UNK -0.0349 17 H 5.9860 0.6760 0.7010 H 1 UNK 0.0316 @BOND 1 1 17 1 2 1 2 1 3 2 16 1 4 3 9 1 5 3 4 2 6 4 6 1 7 5 6 1 8 7 8 1 9 8 12 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 15 1 14 11 12 1 15 11 13 1 16 13 14 1 17 14 15 1 18 14 16 2 @MOLECULE FDBF02472_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0170 0.9680 0.2690 C.3 1 UNK 0.0050 2 C1 3.8430 0.2230 0.9110 C.3 1 UNK 0.0254 3 C2 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0263 4 C3 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0027 5 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2229 6 C4 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1524 7 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 8 C5 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 9 C6 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 10 C7 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 11 C8 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 12 C9 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 13 C10 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 14 C11 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0485 15 C12 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0221 16 C13 2.5350 0.6470 0.3080 C.2 1 UNK -0.0346 17 H -4.4330 1.0060 1.4840 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 16 1 3 3 9 1 4 3 4 2 5 4 6 1 6 5 6 1 7 6 17 1 8 7 8 1 9 8 12 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 15 1 14 11 12 1 15 11 13 1 16 13 14 1 17 14 15 1 18 14 16 2 @MOLECULE FDBF02475_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4360 1.4380 1.6130 C.3 1 UNK 0.0124 2 C1 -5.8640 1.9830 1.7610 C.3 1 UNK -0.0016 3 C2 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0260 4 C3 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0013 5 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2187 6 C4 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1697 7 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 8 C5 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 9 C6 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 10 C7 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 11 C8 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 12 C9 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 13 C10 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0221 14 C11 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0443 15 C12 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0224 16 C13 2.5350 0.6470 0.3080 C.2 1 UNK -0.0091 17 H -3.8350 2.0900 0.9630 H 1 UNK 0.0344 @BOND 1 1 17 1 2 1 6 1 3 1 2 1 4 3 9 1 5 3 4 2 6 4 6 1 7 5 6 1 8 7 8 1 9 8 12 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 15 1 14 11 12 1 15 11 13 1 16 13 14 1 17 14 15 1 18 14 16 2 @MOLECULE FDBF02475_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4360 1.4380 1.6130 C.3 1 UNK 0.0375 2 C1 -5.8640 1.9830 1.7610 C.3 1 UNK 0.0031 3 C2 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0260 4 C3 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0016 5 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2183 6 C4 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1737 7 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 8 C5 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 9 C6 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 10 C7 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 11 C8 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0072 12 C9 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 13 C10 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0215 14 C11 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0525 15 C12 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0218 16 C13 2.5350 0.6470 0.3080 C.2 1 UNK -0.0613 17 H 3.4930 0.3360 0.7500 H 1 UNK 0.0618 @BOND 1 1 6 1 2 1 2 1 3 3 9 1 4 3 4 2 5 4 6 1 6 5 6 1 7 7 8 1 8 8 12 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 15 1 13 11 12 1 14 11 13 1 15 13 14 1 16 14 15 1 17 14 16 2 18 16 17 1 @MOLECULE FDBF02475_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4360 1.4380 1.6130 C.3 1 UNK 0.0124 2 C1 -5.8640 1.9830 1.7610 C.3 1 UNK -0.0016 3 C2 3.8430 0.2230 0.9110 C.3 1 UNK 0.0300 4 C3 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0260 5 C4 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0013 6 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2187 7 C5 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1697 8 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 9 C6 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 10 C7 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 11 C8 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 12 C9 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 13 C10 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 14 C11 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 15 C12 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0485 16 C13 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0221 17 C14 2.5350 0.6470 0.3080 C.2 1 UNK -0.0343 18 H -3.8350 2.0900 0.9630 H 1 UNK 0.0344 @BOND 1 1 18 1 2 1 7 1 3 1 2 1 4 3 17 1 5 4 10 1 6 4 5 2 7 5 7 1 8 6 7 1 9 8 9 1 10 9 13 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 12 14 1 17 14 15 1 18 15 16 1 19 15 17 2 @MOLECULE FDBF02475_H_4 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4360 1.4380 1.6130 C.3 1 UNK 0.0375 2 C1 -5.8640 1.9830 1.7610 C.3 1 UNK 0.0031 3 C2 3.8430 0.2230 0.9110 C.3 1 UNK -0.0008 4 C3 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0260 5 C4 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0016 6 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2183 7 C5 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1737 8 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 9 C6 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 10 C7 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 11 C8 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 12 C9 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 13 C10 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 14 C11 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 15 C12 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0488 16 C13 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0221 17 C14 2.5350 0.6470 0.3080 C.2 1 UNK -0.0392 18 H 4.6860 0.7580 0.4500 H 1 UNK 0.0361 @BOND 1 1 7 1 2 1 2 1 3 3 17 1 4 3 18 1 5 4 10 1 6 4 5 2 7 5 7 1 8 6 7 1 9 8 9 1 10 9 13 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 12 14 1 17 14 15 1 18 15 16 1 19 15 17 2 @MOLECULE FDBF02475_H_5 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK -0.0235 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK 0.0305 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK 0.0026 4 C3 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0260 5 C4 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0016 6 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2183 7 C5 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1733 8 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 9 C6 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 10 C7 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 11 C8 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 12 C9 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 13 C10 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 14 C11 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0221 15 C12 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0443 16 C13 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0224 17 C14 2.5350 0.6470 0.3080 C.2 1 UNK -0.0091 18 H -3.9550 2.3950 -0.3390 H 1 UNK 0.0313 @BOND 1 1 18 1 2 1 2 1 3 2 7 1 4 2 3 1 5 4 10 1 6 4 5 2 7 5 7 1 8 6 7 1 9 8 9 1 10 9 13 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 12 14 1 17 14 15 1 18 15 16 1 19 15 17 2 @MOLECULE FDBF02475_H_6 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK 0.0030 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK 0.0347 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK 0.0030 4 C3 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0260 5 C4 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0016 6 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2183 7 C5 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1736 8 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 9 C6 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 10 C7 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 11 C8 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 12 C9 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0072 13 C10 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 14 C11 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0215 15 C12 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0525 16 C13 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0218 17 C14 2.5350 0.6470 0.3080 C.2 1 UNK -0.0613 18 H 3.4930 0.3360 0.7500 H 1 UNK 0.0618 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 4 10 1 5 4 5 2 6 5 7 1 7 6 7 1 8 8 9 1 9 9 13 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 16 1 14 12 13 1 15 12 14 1 16 14 15 1 17 15 16 1 18 15 17 2 19 17 18 1 @MOLECULE FDBF02475_H_7 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK -0.0235 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK 0.0305 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK 0.0026 4 C3 3.8430 0.2230 0.9110 C.3 1 UNK 0.0300 5 C4 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0260 6 C5 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0016 7 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2183 8 C6 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1733 9 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 10 C7 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 11 C8 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 12 C9 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 13 C10 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 14 C11 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 15 C12 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 16 C13 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0485 17 C14 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0221 18 C15 2.5350 0.6470 0.3080 C.2 1 UNK -0.0343 19 H -3.9550 2.3950 -0.3390 H 1 UNK 0.0313 @BOND 1 1 19 1 2 1 2 1 3 2 8 1 4 2 3 1 5 4 18 1 6 5 11 1 7 5 6 2 8 6 8 1 9 7 8 1 10 9 10 1 11 10 14 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 17 1 16 13 14 1 17 13 15 1 18 15 16 1 19 16 17 1 20 16 18 2 @MOLECULE FDBF02475_H_8 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK 0.0030 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK 0.0347 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK 0.0030 4 C3 3.8430 0.2230 0.9110 C.3 1 UNK -0.0008 5 C4 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0260 6 C5 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0016 7 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2183 8 C6 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1736 9 O1 -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2228 10 C7 -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1559 11 C8 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0525 12 C9 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0109 13 C10 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0073 14 C11 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0336 15 C12 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0218 16 C13 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0488 17 C14 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0221 18 C15 2.5350 0.6470 0.3080 C.2 1 UNK -0.0392 19 H 4.6860 0.7580 0.4500 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 4 18 1 5 4 19 1 6 5 11 1 7 5 6 2 8 6 8 1 9 7 8 1 10 9 10 1 11 10 14 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 17 1 16 13 14 1 17 13 15 1 18 15 16 1 19 16 17 1 20 16 18 2 @MOLECULE FDBF02476_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2235 2 C -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1481 3 C1 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0085 4 C2 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0029 5 C3 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0066 6 C4 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0329 7 C5 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0221 8 C6 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0443 9 C7 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0218 10 C8 2.5350 0.6470 0.3080 C.2 1 UNK -0.0091 11 H -2.1640 -1.3170 -0.0600 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 1 5 3 11 1 6 4 5 1 7 4 9 1 8 5 6 1 9 5 7 1 10 7 8 1 11 8 9 1 12 8 10 2 @MOLECULE FDBF02476_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2720 -4.0400 0.6410 O.3 1 UNK -0.2231 2 C -1.1350 -3.2160 -0.5070 C.3 1 UNK 0.1520 3 C1 -1.1470 -1.7310 -0.1290 C.3 1 UNK 0.0332 4 C2 -0.3120 -1.0930 -1.2490 C.3 1 UNK 0.0069 5 C3 0.8320 -2.0920 -1.4450 C.3 1 UNK 0.0069 6 C4 0.2270 -3.4700 -1.1690 C.3 1 UNK 0.0332 7 C5 1.8940 -1.6710 -0.4220 C.3 1 UNK 0.0215 8 C6 1.6760 -0.1920 -0.2810 C.2 1 UNK -0.0525 9 C7 0.3690 0.2260 -0.8950 C.3 1 UNK 0.0215 10 C8 2.5350 0.6470 0.3080 C.2 1 UNK -0.0613 11 H 3.4930 0.3360 0.7500 H 1 UNK 0.0618 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 7 1 9 7 8 1 10 8 9 1 11 8 10 2 12 10 11 1 @MOLECULE FDBF02477_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7000 -0.6520 0.5010 N.3 1 UNK -0.2765 2 C 0.8830 -0.1410 -0.6170 C.3 1 UNK 0.0354 3 C1 1.5190 1.2140 -0.9780 C.3 1 UNK 0.0131 4 C2 2.7260 1.3450 -0.0590 C.3 1 UNK 0.0184 5 C3 3.0380 -0.0870 0.3260 C.3 1 UNK 0.0719 6 C4 1.7250 -2.1080 0.5760 C.3 1 UNK 0.0893 7 H -0.1830 -0.0540 -0.3590 H 1 UNK 0.0484 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 @MOLECULE FDBF02477_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0430 -0.4350 -0.0580 N.3 1 UNK -0.2766 2 C -3.8680 -0.8390 1.0800 C.3 1 UNK 0.0719 3 C1 -5.2660 -0.4100 0.6580 C.3 1 UNK 0.0187 4 C2 -5.0500 0.7220 -0.3430 C.3 1 UNK 0.0187 5 C3 -3.5410 0.8860 -0.4380 C.3 1 UNK 0.0719 6 C4 -1.6230 -0.4230 0.2620 C.3 1 UNK 0.0459 7 H -1.0400 -0.1350 -0.6250 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF02477_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4930 0.6520 1.2610 C.3 1 UNK 0.0459 2 N -4.8830 0.6660 -0.2090 N.3 1 UNK -0.2766 3 C1 -5.9660 -0.3970 -0.4860 C.3 1 UNK 0.0719 4 C2 -7.0140 0.3280 -1.3080 C.3 1 UNK 0.0187 5 C3 -6.9980 1.7240 -0.7270 C.3 1 UNK 0.0187 6 C4 -5.5180 2.0200 -0.5880 C.3 1 UNK 0.0719 7 H -5.3400 0.8660 1.9300 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 7 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF02477_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6670 -0.3490 1.0660 N.3 1 UNK -0.2718 2 C -2.2630 -0.5860 0.7290 C.3 1 UNK 0.0679 3 C1 -2.1210 0.2260 -0.5540 C.3 1 UNK -0.0050 4 C2 -3.4670 0.0410 -1.2580 C.3 1 UNK 0.0145 5 C3 -4.4010 -0.5250 -0.1900 C.3 1 UNK 0.0718 6 C4 -4.1450 -1.2340 2.1180 C.3 1 UNK 0.0896 7 H -1.2590 -0.0800 -1.1660 H 1 UNK 0.0330 @BOND 1 1 5 1 2 1 2 1 3 1 6 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 @MOLECULE FDBF02477_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5170 -0.3420 0.8530 C.3 1 UNK -0.1004 2 N -3.7230 -0.4990 -0.0590 N.4 1 UNK 0.3858 3 C1 -5.0110 -0.6510 0.7760 C.3 1 UNK -0.0736 4 C2 -5.9990 0.3040 0.1370 C.3 1 UNK -0.0244 5 C3 -5.1250 1.4600 -0.2960 C.3 1 UNK -0.0244 6 C4 -3.9250 0.7690 -0.9130 C.3 1 UNK -0.0736 7 C5 -3.5200 -1.7120 -0.9540 C.3 1 UNK -0.0962 8 H -1.6140 -0.2120 0.2380 H 1 UNK 0.0068 @BOND 1 1 2 1 2 1 8 1 3 2 7 1 4 2 6 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF02477_H_6 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7230 -0.4990 -0.0590 N.4 1 UNK 0.3855 2 C -5.0110 -0.6510 0.7760 C.3 1 UNK -0.0775 3 C1 -5.9990 0.3040 0.1370 C.3 1 UNK -0.0250 4 C2 -5.1250 1.4600 -0.2960 C.3 1 UNK -0.0250 5 C3 -3.9250 0.7690 -0.9130 C.3 1 UNK -0.0775 6 C4 -3.5200 -1.7120 -0.9540 C.3 1 UNK -0.1007 7 H -2.8510 -0.3860 0.6010 H 1 UNK -0.0798 @BOND 1 1 6 1 2 1 5 1 3 1 7 1 4 1 2 1 5 2 3 1 6 3 4 1 7 4 5 1 @MOLECULE FDBF02477_H_7 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 23.5150 -11.4360 1.8010 C.3 1 UNK 0.0459 2 N 24.6980 -10.7410 1.2710 N.3 1 UNK -0.2766 3 C1 25.9080 -11.2350 1.9460 C.3 1 UNK 0.0719 4 C2 27.0340 -11.2800 0.8980 C.3 1 UNK 0.0187 5 C3 26.3470 -11.1260 -0.4690 C.3 1 UNK 0.0187 6 C4 24.8430 -10.9910 -0.1720 C.3 1 UNK 0.0719 7 H 22.6000 -10.9600 1.4190 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 7 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF02480_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 -0.0460 0.8780 C.3 1 UNK -0.0285 2 C1 1.2360 0.1720 0.0280 C.3 1 UNK -0.0268 3 C2 2.5140 0.2840 0.8500 C.3 1 UNK -0.0734 4 N 3.7190 0.4890 -0.0550 N.4 1 UNK 0.3885 5 C3 3.9610 -0.7610 -0.9270 C.3 1 UNK -0.0732 6 C4 5.1780 -1.4260 -0.3150 C.3 1 UNK -0.0244 7 C5 6.0160 -0.2520 0.1390 C.3 1 UNK -0.0244 8 C6 4.9990 0.6650 0.7880 C.3 1 UNK -0.0732 9 C7 3.4850 1.7080 -0.9330 C.3 1 UNK -0.0958 10 H -0.9170 -0.1290 0.2490 H 1 UNK 0.0312 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 5 1 7 4 8 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF02480_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 -0.0460 0.8780 C.3 1 UNK -0.0067 2 C1 -1.2680 -0.1620 0.0020 C.3 1 UNK -0.0265 3 C2 1.2360 0.1720 0.0280 C.3 1 UNK -0.0226 4 C3 2.5140 0.2840 0.8500 C.3 1 UNK -0.0731 5 N 3.7190 0.4890 -0.0550 N.4 1 UNK 0.3885 6 C4 3.9610 -0.7610 -0.9270 C.3 1 UNK -0.0732 7 C5 5.1780 -1.4260 -0.3150 C.3 1 UNK -0.0244 8 C6 6.0160 -0.2520 0.1390 C.3 1 UNK -0.0244 9 C7 4.9990 0.6650 0.7880 C.3 1 UNK -0.0732 10 C8 3.4850 1.7080 -0.9330 C.3 1 UNK -0.0958 11 H -2.1710 -0.2920 0.6180 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 3 1 3 2 11 1 4 3 4 1 5 4 5 1 6 5 10 1 7 5 6 1 8 5 9 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF02486_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK -0.0549 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK -0.0027 3 C2 -2.5520 2.9800 -0.5790 C.3 1 UNK 0.0730 4 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.2182 5 C3 -1.1860 3.3090 0.0460 C.3 1 UNK 0.1760 6 O1 -3.2710 1.6400 1.2960 O.3 1 UNK -0.2203 7 C4 -3.1230 1.6290 -0.1220 C.3 1 UNK 0.1851 8 H 1.2250 0.7580 0.4000 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 8 1 3 2 5 1 4 3 7 1 5 3 5 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF02486_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5760 -3.2840 0.6000 O.3 1 UNK -0.2182 2 C -2.3470 -1.9240 0.2430 C.3 1 UNK 0.1762 3 O1 -5.4480 -0.3950 1.8260 O.3 1 UNK -0.2276 4 C1 -4.7290 -1.2850 0.9760 C.3 1 UNK 0.1336 5 C2 -0.0570 -1.1750 -0.5770 C.2 1 UNK -0.0023 6 C3 -0.8890 -1.5620 0.4030 C.2 1 UNK 0.0062 7 C4 -3.2250 -1.0010 1.1070 C.3 1 UNK 0.0660 8 H -5.0980 -1.1960 -0.0560 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 6 1 3 2 7 1 4 3 4 1 5 4 8 1 6 4 7 1 7 5 6 2 @MOLECULE FDBF02488_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8340 -2.5020 0.6050 O.2 1 UNK -0.1261 2 N 3.8350 -1.2490 0.5560 N.pl3 1 UNK 0.0571 3 O1 4.8470 -0.5690 0.8460 O.2 1 UNK -0.1261 4 N1 -0.7810 -1.4860 -0.8890 N.pl3 1 UNK -0.2396 5 C -2.0730 -0.8810 -1.1790 C.3 1 UNK 0.0928 6 C1 -1.8860 0.4710 -1.8740 C.3 1 UNK 0.0263 7 C2 -0.9700 1.4020 -1.0810 C.3 1 UNK 0.0294 8 C3 0.2940 0.6950 -0.6590 C.ar 1 UNK -0.0078 9 C4 0.3240 -0.7110 -0.5640 C.ar 1 UNK 0.0629 10 C5 1.5180 -1.3320 -0.1670 C.ar 1 UNK 0.0392 11 C6 2.6470 -0.5770 0.1570 C.ar 1 UNK 0.1364 12 C7 2.6000 0.8120 0.0850 C.ar 1 UNK -0.0227 13 C8 1.4270 1.4470 -0.3190 C.ar 1 UNK -0.0097 14 C9 -2.8970 -0.7860 0.1040 C.3 1 UNK 0.0233 15 H 3.4730 1.4290 0.3430 H 1 UNK 0.0647 @BOND 1 1 2 2 2 2 11 1 3 2 3 2 4 4 5 1 5 4 9 1 6 5 6 1 7 5 14 1 8 6 7 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 15 1 @MOLECULE FDBF02488_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8340 -2.5020 0.6050 O.2 1 UNK -0.1261 2 N 3.8350 -1.2490 0.5560 N.pl3 1 UNK 0.0577 3 O1 4.8470 -0.5690 0.8460 O.2 1 UNK -0.1261 4 N1 -0.7810 -1.4860 -0.8890 N.pl3 1 UNK -0.2399 5 C -2.0730 -0.8810 -1.1790 C.3 1 UNK 0.0886 6 C1 -1.8860 0.4710 -1.8740 C.3 1 UNK 0.0260 7 C2 -0.9700 1.4020 -1.0810 C.3 1 UNK 0.0294 8 C3 0.2940 0.6950 -0.6590 C.ar 1 UNK -0.0072 9 C4 0.3240 -0.7110 -0.5640 C.ar 1 UNK 0.0629 10 C5 1.5180 -1.3320 -0.1670 C.ar 1 UNK 0.0398 11 C6 2.6470 -0.5770 0.1570 C.ar 1 UNK 0.1441 12 C7 2.6000 0.8120 0.0850 C.ar 1 UNK 0.0238 13 C8 1.4270 1.4470 -0.3190 C.ar 1 UNK -0.0013 14 C9 -2.8970 -0.7860 0.1040 C.3 1 UNK -0.0047 15 H -3.9090 -0.4090 -0.1050 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 11 1 3 2 3 2 4 4 5 1 5 4 9 1 6 5 6 1 7 5 14 1 8 6 7 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF02489_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8340 -2.5020 0.6050 O.2 1 UNK -0.1261 2 N 3.8350 -1.2490 0.5560 N.pl3 1 UNK 0.0577 3 O1 4.8470 -0.5690 0.8460 O.2 1 UNK -0.1261 4 N1 -0.7810 -1.4860 -0.8890 N.pl3 1 UNK -0.2438 5 C -2.0730 -0.8810 -1.1790 C.3 1 UNK 0.0711 6 C1 -1.8860 0.4710 -1.8740 C.3 1 UNK 0.0220 7 C2 -0.9700 1.4020 -1.0810 C.3 1 UNK 0.0291 8 C3 0.2940 0.6950 -0.6590 C.ar 1 UNK -0.0072 9 C4 0.3240 -0.7110 -0.5640 C.ar 1 UNK 0.0625 10 C5 1.5180 -1.3320 -0.1670 C.ar 1 UNK 0.0398 11 C6 2.6470 -0.5770 0.1570 C.ar 1 UNK 0.1441 12 C7 2.6000 0.8120 0.0850 C.ar 1 UNK 0.0238 13 C8 1.4270 1.4470 -0.3190 C.ar 1 UNK -0.0013 14 H -2.6660 -0.8120 -0.2550 H 1 UNK 0.0543 @BOND 1 1 2 2 2 2 11 1 3 2 3 2 4 4 5 1 5 4 9 1 6 5 6 1 7 5 14 1 8 6 7 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02489_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8340 -2.5020 0.6050 O.2 1 UNK -0.1261 2 N 3.8350 -1.2490 0.5560 N.pl3 1 UNK 0.0571 3 O1 4.8470 -0.5690 0.8460 O.2 1 UNK -0.1261 4 N1 -0.7810 -1.4860 -0.8890 N.pl3 1 UNK -0.2379 5 C -2.0730 -0.8810 -1.1790 C.3 1 UNK 0.1125 6 C1 -1.8860 0.4710 -1.8740 C.3 1 UNK 0.0280 7 C2 -0.9700 1.4020 -1.0810 C.3 1 UNK 0.0295 8 C3 0.2940 0.6950 -0.6590 C.ar 1 UNK -0.0078 9 C4 0.3240 -0.7110 -0.5640 C.ar 1 UNK 0.0629 10 C5 1.5180 -1.3320 -0.1670 C.ar 1 UNK 0.0392 11 C6 2.6470 -0.5770 0.1570 C.ar 1 UNK 0.1364 12 C7 2.6000 0.8120 0.0850 C.ar 1 UNK -0.0227 13 C8 1.4270 1.4470 -0.3190 C.ar 1 UNK -0.0097 14 H 3.4730 1.4290 0.3430 H 1 UNK 0.0647 @BOND 1 1 2 2 2 2 11 1 3 2 3 2 4 4 5 1 5 4 9 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 12 14 1 @MOLECULE FDBF02490_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4550 -0.4200 -0.0250 C.ar 1 UNK 0.0731 2 C1 -0.9910 0.8680 -0.0040 C.ar 1 UNK 0.0165 3 C2 -2.3750 1.0460 0.0090 C.ar 1 UNK 0.0052 4 C3 -3.2210 -0.0620 0.0010 C.ar 1 UNK 0.0715 5 C4 -2.6840 -1.3500 -0.0210 C.ar 1 UNK 0.0052 6 C5 -1.3010 -1.5280 -0.0330 C.ar 1 UNK 0.0165 7 O 1.7340 1.5960 -0.0130 O.2 1 UNK -0.2774 8 C6 1.9350 0.3850 -0.0310 C.2 1 UNK 0.2237 9 N 0.9290 -0.5980 -0.0370 N.am 1 UNK -0.1826 10 F -5.0480 1.4400 0.0330 F 1 UNK -0.1659 11 C7 -4.7000 0.1290 0.0130 C.3 1 UNK 0.4186 12 F1 -5.3040 -0.4140 -1.0730 F 1 UNK -0.1659 13 F2 -5.2600 -0.4470 1.1060 F 1 UNK -0.1659 14 H 2.9630 -0.0040 -0.0110 H 1 UNK 0.1273 @BOND 1 1 9 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 7 8 2 10 8 9 am 11 8 14 1 12 10 11 1 13 11 12 1 14 11 13 1 @MOLECULE FDBF02491_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4550 -0.4200 -0.0250 C.ar 1 UNK 0.0736 2 C1 -0.9910 0.8680 -0.0040 C.ar 1 UNK 0.0160 3 C2 -2.3750 1.0460 0.0090 C.ar 1 UNK -0.0070 4 C3 -3.2210 -0.0620 0.0010 C.ar 1 UNK -0.0450 5 C4 -2.6840 -1.3500 -0.0210 C.ar 1 UNK -0.0070 6 C5 -1.3010 -1.5280 -0.0330 C.ar 1 UNK 0.0160 7 O 1.7340 1.5960 -0.0130 O.2 1 UNK -0.2679 8 C6 1.9350 0.3850 -0.0310 C.2 1 UNK 0.2733 9 N 0.9290 -0.5980 -0.0370 N.am 1 UNK -0.1753 10 O1 5.5000 -0.2090 0.0290 O.2 1 UNK -0.3576 11 N1 5.0620 -1.5280 0.0350 N.ar 1 UNK -0.0756 12 C7 3.7280 -1.4500 0.0140 C.ar 1 UNK 0.1480 13 C8 3.3120 -0.1360 -0.0050 C.ar 1 UNK 0.1106 14 C9 4.4250 0.6200 0.0050 C.ar 1 UNK 0.1592 15 C10 4.7150 2.0600 -0.0040 C.3 1 UNK 0.0755 16 H -4.3120 0.0780 0.0100 H 1 UNK 0.0630 @BOND 1 1 9 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 16 1 8 5 6 ar 9 7 8 2 10 8 9 am 11 8 13 1 12 10 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 @MOLECULE FDBF02492_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2391 2 C -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0611 3 C1 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0354 4 C2 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1011 5 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2332 6 C3 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1170 7 C4 -2.2980 3.2130 0.1100 C.3 1 UNK 0.0404 8 C5 -3.2060 3.8570 1.1730 C.3 1 UNK 0.0063 9 C6 -2.7870 3.5940 -1.2990 C.3 1 UNK 0.0063 10 H -4.1280 -0.8820 0.2320 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 6 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 10 1 9 7 9 1 10 7 8 1 @MOLECULE FDBF02492_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2290 2 C -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0541 3 C1 -0.9520 1.1520 0.5570 C.ar 1 UNK -0.0122 4 C2 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0935 5 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2231 6 C3 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1985 7 C4 -2.2980 3.2130 0.1100 C.3 1 UNK 0.0398 8 C5 -3.2060 3.8570 1.1730 C.3 1 UNK 0.0063 9 C6 -2.7870 3.5940 -1.2990 C.3 1 UNK 0.0063 10 H -0.0330 1.7500 0.6490 H 1 UNK 0.0658 @BOND 1 1 2 ar 2 1 6 ar 3 2 7 1 4 2 3 ar 5 3 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 9 1 10 7 8 1 @MOLECULE FDBF02492_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2284 2 C -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0612 3 C1 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0254 4 C2 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0396 5 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2324 6 C3 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1979 7 C4 -2.2980 3.2130 0.1100 C.3 1 UNK 0.0404 8 C5 -3.2060 3.8570 1.1730 C.3 1 UNK 0.0063 9 C6 -2.7870 3.5940 -1.2990 C.3 1 UNK 0.0063 10 H -0.0540 -0.8030 0.9120 H 1 UNK 0.0837 @BOND 1 1 2 ar 2 1 6 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 10 1 8 5 6 ar 9 7 9 1 10 7 8 1 @MOLECULE FDBF02493_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK -0.0058 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK -0.0527 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2224 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.1022 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0377 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1022 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2224 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1989 9 H 2.0410 2.8240 -0.2630 H 1 UNK 0.0624 @BOND 1 1 2 2 2 1 5 1 3 2 9 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02493_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK 0.0031 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0001 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2332 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.1014 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0383 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1014 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2332 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1174 9 H -4.1280 -0.8820 0.2320 H 1 UNK 0.1047 @BOND 1 1 2 2 2 1 5 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 1 @MOLECULE FDBF02493_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK 0.0024 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0001 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2324 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0399 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0290 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1015 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2225 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1983 9 H -2.2650 2.8230 0.1570 H 1 UNK 0.0837 @BOND 1 1 2 2 2 1 5 1 3 3 4 ar 4 3 8 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02493_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK 0.0024 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0001 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2225 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.1015 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0290 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0399 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2324 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1983 9 H -0.0540 -0.8030 0.9120 H 1 UNK 0.0837 @BOND 1 1 2 2 2 1 5 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar @MOLECULE FDBF02494_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2332 2 C -2.1740 1.7350 0.2880 C.ar 1 UNK 0.1014 3 C1 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0398 4 C2 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0838 5 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2347 6 C3 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1174 7 F 3.6430 -3.1720 1.7820 F 1 UNK -0.2042 8 C4 2.5360 -2.4630 1.5220 C.ar 1 UNK 0.1401 9 C5 1.8070 -2.7100 0.3590 C.ar 1 UNK 0.0297 10 C6 0.6550 -1.9720 0.0870 C.ar 1 UNK 0.0038 11 C7 0.2330 -0.9860 0.9790 C.ar 1 UNK 0.0179 12 C8 0.9620 -0.7390 2.1430 C.ar 1 UNK 0.0038 13 C9 2.1140 -1.4780 2.4140 C.ar 1 UNK 0.0297 14 H -4.1280 -0.8820 0.2320 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 11 1 7 5 6 ar 8 6 14 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02494_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2324 2 C -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0399 3 C1 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0298 4 C2 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0839 5 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2240 6 C3 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1982 7 F 3.6430 -3.1720 1.7820 F 1 UNK -0.2042 8 C4 2.5360 -2.4630 1.5220 C.ar 1 UNK 0.1401 9 C5 1.8070 -2.7100 0.3590 C.ar 1 UNK 0.0297 10 C6 0.6550 -1.9720 0.0870 C.ar 1 UNK 0.0038 11 C7 0.2330 -0.9860 0.9790 C.ar 1 UNK 0.0179 12 C8 0.9620 -0.7390 2.1430 C.ar 1 UNK 0.0038 13 C9 2.1140 -1.4780 2.4140 C.ar 1 UNK 0.0297 14 H -2.2650 2.8230 0.1570 H 1 UNK 0.0837 @BOND 1 1 2 ar 2 1 6 ar 3 2 14 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02494_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2231 2 C -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0938 3 C1 -0.9520 1.1520 0.5570 C.ar 1 UNK -0.0081 4 C2 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0768 5 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2246 6 C3 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1988 7 F 3.6430 -3.1720 1.7820 F 1 UNK -0.2042 8 C4 2.5360 -2.4630 1.5220 C.ar 1 UNK 0.1401 9 C5 1.8070 -2.7100 0.3590 C.ar 1 UNK 0.0297 10 C6 0.6550 -1.9720 0.0870 C.ar 1 UNK 0.0038 11 C7 0.2330 -0.9860 0.9790 C.ar 1 UNK 0.0173 12 C8 0.9620 -0.7390 2.1430 C.ar 1 UNK 0.0038 13 C9 2.1140 -1.4780 2.4140 C.ar 1 UNK 0.0297 14 H -0.0330 1.7500 0.6490 H 1 UNK 0.0661 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 14 1 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02495_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK 0.0011 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0092 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2332 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.1014 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0381 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1014 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2332 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1174 9 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2152 10 C6 2.3870 3.0450 -0.2370 C.3 1 UNK 0.2084 11 H -4.1280 -0.8820 0.2320 H 1 UNK 0.1047 @BOND 1 1 2 2 2 1 5 1 3 2 10 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 11 1 11 9 10 1 @MOLECULE FDBF02495_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK 0.0004 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0091 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2324 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0399 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0287 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1015 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2225 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1983 9 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2152 10 C6 2.3870 3.0450 -0.2370 C.3 1 UNK 0.2084 11 H -2.2650 2.8230 0.1570 H 1 UNK 0.0837 @BOND 1 1 2 2 2 1 5 1 3 2 10 1 4 3 4 ar 5 3 8 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF02495_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK 0.0004 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0091 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2225 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.1015 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0287 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0399 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2324 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1983 9 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2152 10 C6 2.3870 3.0450 -0.2370 C.3 1 UNK 0.2084 11 H -0.0540 -0.8030 0.9120 H 1 UNK 0.0837 @BOND 1 1 2 2 2 1 5 1 3 2 10 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 9 10 1 @MOLECULE FDBF02495_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK 0.0007 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0019 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2224 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.1022 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0381 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1022 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2224 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1989 9 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2229 10 C6 2.3870 3.0450 -0.2370 C.3 1 UNK 0.1528 11 H 3.2400 2.3930 0.0000 H 1 UNK 0.0710 @BOND 1 1 2 2 2 1 5 1 3 2 10 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 11 10 11 1 @MOLECULE FDBF02496_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK -0.0062 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK -0.0527 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2284 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0618 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0322 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1018 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2224 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1986 9 C6 -2.2980 3.2130 0.1100 C.3 1 UNK 0.0404 10 C7 -3.2060 3.8570 1.1730 C.3 1 UNK 0.0063 11 C8 -2.7870 3.5940 -1.2990 C.3 1 UNK 0.0063 12 H 2.0410 2.8240 -0.2630 H 1 UNK 0.0624 @BOND 1 1 2 2 2 1 5 1 3 2 12 1 4 3 4 ar 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 11 1 12 9 10 1 @MOLECULE FDBF02496_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK 0.0027 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0001 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2391 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0611 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0327 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1010 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2332 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1170 9 C6 -2.2980 3.2130 0.1100 C.3 1 UNK 0.0404 10 C7 -3.2060 3.8570 1.1730 C.3 1 UNK 0.0063 11 C8 -2.7870 3.5940 -1.2990 C.3 1 UNK 0.0063 12 H -4.1280 -0.8820 0.2320 H 1 UNK 0.1047 @BOND 1 1 2 2 2 1 5 1 3 3 4 ar 4 3 8 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 12 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF02496_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK 0.0021 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0001 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2284 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0612 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0234 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0395 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2324 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1979 9 C6 -2.2980 3.2130 0.1100 C.3 1 UNK 0.0404 10 C7 -3.2060 3.8570 1.1730 C.3 1 UNK 0.0063 11 C8 -2.7870 3.5940 -1.2990 C.3 1 UNK 0.0063 12 H -0.0540 -0.8030 0.9120 H 1 UNK 0.0837 @BOND 1 1 2 2 2 1 5 1 3 3 4 ar 4 3 8 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 12 1 10 7 8 ar 11 9 11 1 12 9 10 1 @MOLECULE FDBF02496_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK -0.0184 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2655 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2774 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1932 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1416 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2351 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0613 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0496 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 10 C6 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0613 12 H -2.6550 4.9360 0.7230 H 1 UNK 0.0317 @BOND 1 1 12 1 2 1 11 1 3 2 3 2 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 9 1 12 8 10 1 @MOLECULE FDBF02496_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0084 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2655 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2771 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1932 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1419 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2351 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0610 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0450 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0519 10 C6 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0063 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0658 12 H -3.5690 -3.1110 -0.2690 H 1 UNK 0.0363 @BOND 1 1 11 1 2 2 3 2 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 11 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 11 8 10 1 12 10 12 1 @MOLECULE FDBF02497_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK 0.0007 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0091 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2391 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0611 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0325 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1010 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2332 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1170 9 C6 -2.2980 3.2130 0.1100 C.3 1 UNK 0.0404 10 C7 -3.2060 3.8570 1.1730 C.3 1 UNK 0.0063 11 C8 -2.7870 3.5940 -1.2990 C.3 1 UNK 0.0063 12 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2152 13 C9 2.3870 3.0450 -0.2370 C.3 1 UNK 0.2084 14 H -4.1280 -0.8820 0.2320 H 1 UNK 0.1047 @BOND 1 1 2 2 2 1 5 1 3 2 13 1 4 3 4 ar 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 14 1 12 9 11 1 13 9 10 1 14 12 13 1 @MOLECULE FDBF02497_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK 0.0001 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0091 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2284 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0612 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0231 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0395 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2324 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1979 9 C6 -2.2980 3.2130 0.1100 C.3 1 UNK 0.0404 10 C7 -3.2060 3.8570 1.1730 C.3 1 UNK 0.0063 11 C8 -2.7870 3.5940 -1.2990 C.3 1 UNK 0.0063 12 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2152 13 C9 2.3870 3.0450 -0.2370 C.3 1 UNK 0.2084 14 H -0.0540 -0.8030 0.9120 H 1 UNK 0.0837 @BOND 1 1 2 2 2 1 5 1 3 2 13 1 4 3 4 ar 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 14 1 11 7 8 ar 12 9 11 1 13 9 10 1 14 12 13 1 @MOLECULE FDBF02497_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2790 1.9520 0.6800 C.2 1 UNK 0.0003 2 C1 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0019 3 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2284 4 C2 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0618 5 C3 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0325 6 C4 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1018 7 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2224 8 C5 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1986 9 C6 -2.2980 3.2130 0.1100 C.3 1 UNK 0.0404 10 C7 -3.2060 3.8570 1.1730 C.3 1 UNK 0.0063 11 C8 -2.7870 3.5940 -1.2990 C.3 1 UNK 0.0063 12 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2229 13 C9 2.3870 3.0450 -0.2370 C.3 1 UNK 0.1528 14 H 3.2400 2.3930 0.0000 H 1 UNK 0.0710 @BOND 1 1 2 2 2 1 5 1 3 2 13 1 4 3 4 ar 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 11 1 12 9 10 1 13 12 13 1 14 13 14 1 @MOLECULE FDBF02498_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5810 2.1330 0.0950 C.3 1 UNK 0.0113 2 C1 0.2790 1.9520 0.6800 C.2 1 UNK 0.0010 3 C2 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0059 4 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2224 5 C3 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.1022 6 C4 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0381 7 C5 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1022 8 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2224 9 C6 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1989 10 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2187 11 C7 2.3870 3.0450 -0.2370 C.3 1 UNK 0.1698 12 H 3.7440 1.3350 -0.6450 H 1 UNK 0.0342 @BOND 1 1 12 1 2 1 11 1 3 2 3 2 4 2 6 1 5 3 11 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF02498_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5810 2.1330 0.0950 C.3 1 UNK 0.0404 2 C1 0.2790 1.9520 0.6800 C.2 1 UNK 0.0010 3 C2 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0062 4 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2332 5 C3 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.1014 6 C4 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0381 7 C5 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1014 8 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2332 9 C6 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1174 10 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2183 11 C7 2.3870 3.0450 -0.2370 C.3 1 UNK 0.1741 12 H -4.1280 -0.8820 0.2320 H 1 UNK 0.1047 @BOND 1 1 11 1 2 2 3 2 3 2 6 1 4 3 11 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 12 1 12 10 11 1 @MOLECULE FDBF02498_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5810 2.1330 0.0950 C.3 1 UNK 0.0404 2 C1 0.2790 1.9520 0.6800 C.2 1 UNK 0.0004 3 C2 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0062 4 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2324 5 C3 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0399 6 C4 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0287 7 C5 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1015 8 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2225 9 C6 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1983 10 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2183 11 C7 2.3870 3.0450 -0.2370 C.3 1 UNK 0.1741 12 H -2.2650 2.8230 0.1570 H 1 UNK 0.0837 @BOND 1 1 11 1 2 2 3 2 3 2 6 1 4 3 11 1 5 4 5 ar 6 4 9 ar 7 5 12 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF02498_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5810 2.1330 0.0950 C.3 1 UNK 0.0404 2 C1 0.2790 1.9520 0.6800 C.2 1 UNK 0.0004 3 C2 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0062 4 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2225 5 C3 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.1015 6 C4 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0287 7 C5 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0399 8 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2324 9 C6 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1983 10 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2183 11 C7 2.3870 3.0450 -0.2370 C.3 1 UNK 0.1741 12 H -0.0540 -0.8030 0.9120 H 1 UNK 0.0837 @BOND 1 1 11 1 2 2 3 2 3 2 6 1 4 3 11 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 12 1 11 8 9 ar 12 10 11 1 @MOLECULE FDBF02499_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5810 2.1330 0.0950 C.3 1 UNK 0.0113 2 C1 0.2790 1.9520 0.6800 C.2 1 UNK 0.0006 3 C2 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0058 4 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2284 5 C3 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0618 6 C4 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0325 7 C5 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1018 8 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2224 9 C6 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1986 10 C7 -2.2980 3.2130 0.1100 C.3 1 UNK 0.0404 11 C8 -3.2060 3.8570 1.1730 C.3 1 UNK 0.0063 12 C9 -2.7870 3.5940 -1.2990 C.3 1 UNK 0.0063 13 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2187 14 C10 2.3870 3.0450 -0.2370 C.3 1 UNK 0.1698 15 H 3.7440 1.3350 -0.6450 H 1 UNK 0.0342 @BOND 1 1 15 1 2 1 14 1 3 2 3 2 4 2 6 1 5 3 14 1 6 4 5 ar 7 4 9 ar 8 5 10 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 12 1 14 10 11 1 15 13 14 1 @MOLECULE FDBF02499_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5810 2.1330 0.0950 C.3 1 UNK 0.0404 2 C1 0.2790 1.9520 0.6800 C.2 1 UNK 0.0006 3 C2 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0062 4 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2391 5 C3 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0611 6 C4 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0325 7 C5 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.1010 8 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2332 9 C6 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1170 10 C7 -2.2980 3.2130 0.1100 C.3 1 UNK 0.0404 11 C8 -3.2060 3.8570 1.1730 C.3 1 UNK 0.0063 12 C9 -2.7870 3.5940 -1.2990 C.3 1 UNK 0.0063 13 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2183 14 C10 2.3870 3.0450 -0.2370 C.3 1 UNK 0.1741 15 H -4.1280 -0.8820 0.2320 H 1 UNK 0.1047 @BOND 1 1 14 1 2 2 3 2 3 2 6 1 4 3 14 1 5 4 5 ar 6 4 9 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 15 1 13 10 12 1 14 10 11 1 15 13 14 1 @MOLECULE FDBF02499_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5810 2.1330 0.0950 C.3 1 UNK 0.0404 2 C1 0.2790 1.9520 0.6800 C.2 1 UNK -0.0000 3 C2 1.1160 2.2330 -0.3320 C.2 1 UNK 0.0062 4 N -3.3240 1.0410 0.1660 N.ar 1 UNK -0.2284 5 C3 -2.1740 1.7350 0.2880 C.ar 1 UNK 0.0612 6 C4 -0.9520 1.1520 0.5570 C.ar 1 UNK 0.0231 7 C5 -0.9630 -0.2210 0.6990 C.ar 1 UNK 0.0395 8 N1 -2.0760 -0.9760 0.5890 N.ar 1 UNK -0.2324 9 C6 -3.2050 -0.2910 0.3250 C.ar 1 UNK 0.1979 10 C7 -2.2980 3.2130 0.1100 C.3 1 UNK 0.0404 11 C8 -3.2060 3.8570 1.1730 C.3 1 UNK 0.0063 12 C9 -2.7870 3.5940 -1.2990 C.3 1 UNK 0.0063 13 O 2.2660 4.0650 0.7490 O.3 1 UNK -0.2183 14 C10 2.3870 3.0450 -0.2370 C.3 1 UNK 0.1741 15 H -0.0540 -0.8030 0.9120 H 1 UNK 0.0837 @BOND 1 1 14 1 2 2 3 2 3 2 6 1 4 3 14 1 5 4 5 ar 6 4 9 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 15 1 12 8 9 ar 13 10 12 1 14 10 11 1 15 13 14 1 @MOLECULE FDBF02500_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7710 -2.1520 -1.1570 O.2 1 UNK -0.2444 2 C 3.8110 -1.5230 -1.0200 C.ar 1 UNK 0.3501 3 N 4.1090 -0.5250 -0.0530 N.ar 1 UNK -0.2803 4 C1 5.4160 -0.0640 -0.2560 C.ar 1 UNK 0.0815 5 C2 5.9490 -0.7580 -1.3400 C.ar 1 UNK 0.1018 6 N1 4.9860 -1.6490 -1.8160 N.ar 1 UNK -0.1908 7 C3 7.2280 -0.5390 -1.8020 C.ar 1 UNK 0.0207 8 C4 7.9850 0.4240 -1.1290 C.ar 1 UNK 0.0016 9 C5 7.4510 1.1310 -0.0310 C.ar 1 UNK 0.0016 10 C6 6.1490 0.8900 0.4200 C.ar 1 UNK 0.0188 11 N2 0.5970 -0.1760 2.2850 N.3 1 UNK -0.2974 12 C7 0.9520 0.9700 1.4370 C.3 1 UNK 0.0705 13 C8 1.9590 0.5670 0.3580 C.3 1 UNK 0.0398 14 C9 3.2090 -0.0620 0.9730 C.3 1 UNK 0.0927 15 C10 2.8190 -1.1990 1.9170 C.3 1 UNK 0.0398 16 C11 1.7840 -0.7370 2.9450 C.3 1 UNK 0.0705 17 H -0.1560 0.1170 3.0320 H 1 UNK 0.1232 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 14 1 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 5 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 14 11 16 1 15 11 17 1 16 12 13 1 17 13 14 1 18 14 15 1 19 15 16 1 @MOLECULE FDBF02501_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4040 0.2140 3.2790 C.3 1 UNK 0.0459 2 O 2.7710 -2.1520 -1.1570 O.2 1 UNK -0.2444 3 C1 3.8110 -1.5230 -1.0200 C.ar 1 UNK 0.3501 4 N 4.1090 -0.5250 -0.0530 N.ar 1 UNK -0.2803 5 C2 5.4160 -0.0640 -0.2560 C.ar 1 UNK 0.0815 6 C3 5.9490 -0.7580 -1.3400 C.ar 1 UNK 0.1018 7 N1 4.9860 -1.6490 -1.8160 N.ar 1 UNK -0.1908 8 C4 7.2280 -0.5390 -1.8020 C.ar 1 UNK 0.0207 9 C5 7.9850 0.4240 -1.1290 C.ar 1 UNK 0.0016 10 C6 7.4510 1.1310 -0.0310 C.ar 1 UNK 0.0016 11 C7 6.1490 0.8900 0.4200 C.ar 1 UNK 0.0188 12 N2 0.5970 -0.1760 2.2850 N.3 1 UNK -0.2765 13 C8 0.9520 0.9700 1.4370 C.3 1 UNK 0.0738 14 C9 1.9590 0.5670 0.3580 C.3 1 UNK 0.0401 15 C10 3.2090 -0.0620 0.9730 C.3 1 UNK 0.0927 16 C11 2.8190 -1.1990 1.9170 C.3 1 UNK 0.0401 17 C12 1.7840 -0.7370 2.9450 C.3 1 UNK 0.0738 18 H -1.3020 0.6100 2.7810 H 1 UNK 0.0495 @BOND 1 1 12 1 2 1 18 1 3 2 3 2 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 4 15 1 8 5 6 ar 9 5 11 ar 10 6 7 ar 11 6 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 1 16 12 17 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 @MOLECULE FDBF02502_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4040 0.2140 3.2790 C.3 1 UNK 0.0675 2 C1 -1.6510 0.7640 2.5880 C.3 1 UNK -0.0090 3 O 2.7710 -2.1520 -1.1570 O.2 1 UNK -0.2444 4 C2 3.8110 -1.5230 -1.0200 C.ar 1 UNK 0.3501 5 N 4.1090 -0.5250 -0.0530 N.ar 1 UNK -0.2803 6 C3 5.4160 -0.0640 -0.2560 C.ar 1 UNK 0.0815 7 C4 5.9490 -0.7580 -1.3400 C.ar 1 UNK 0.1018 8 N1 4.9860 -1.6490 -1.8160 N.ar 1 UNK -0.1908 9 C5 7.2280 -0.5390 -1.8020 C.ar 1 UNK 0.0207 10 C6 7.9850 0.4240 -1.1290 C.ar 1 UNK 0.0016 11 C7 7.4510 1.1310 -0.0310 C.ar 1 UNK 0.0016 12 C8 6.1490 0.8900 0.4200 C.ar 1 UNK 0.0188 13 N2 0.5970 -0.1760 2.2850 N.3 1 UNK -0.2729 14 C9 0.9520 0.9700 1.4370 C.3 1 UNK 0.0740 15 C10 1.9590 0.5670 0.3580 C.3 1 UNK 0.0401 16 C11 3.2090 -0.0620 0.9730 C.3 1 UNK 0.0927 17 C12 2.8190 -1.1990 1.9170 C.3 1 UNK 0.0401 18 C13 1.7840 -0.7370 2.9450 C.3 1 UNK 0.0740 19 H -2.0920 0.0160 1.9130 H 1 UNK 0.0327 @BOND 1 1 13 1 2 1 2 1 3 2 19 1 4 3 4 2 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 5 16 1 9 6 7 ar 10 6 12 ar 11 7 8 ar 12 7 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 17 13 18 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 @MOLECULE FDBF02503_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4040 0.2140 3.2790 C.3 1 UNK 0.0718 2 C1 -1.6510 0.7640 2.5880 C.3 1 UNK 0.0128 3 C2 -2.2660 -0.2810 1.6450 C.3 1 UNK -0.0250 4 O 2.7710 -2.1520 -1.1570 O.2 1 UNK -0.2444 5 C3 3.8110 -1.5230 -1.0200 C.ar 1 UNK 0.3501 6 N 4.1090 -0.5250 -0.0530 N.ar 1 UNK -0.2803 7 C4 5.4160 -0.0640 -0.2560 C.ar 1 UNK 0.0815 8 C5 5.9490 -0.7580 -1.3400 C.ar 1 UNK 0.1018 9 N1 4.9860 -1.6490 -1.8160 N.ar 1 UNK -0.1908 10 C6 7.2280 -0.5390 -1.8020 C.ar 1 UNK 0.0207 11 C7 7.9850 0.4240 -1.1290 C.ar 1 UNK 0.0016 12 C8 7.4510 1.1310 -0.0310 C.ar 1 UNK 0.0016 13 C9 6.1490 0.8900 0.4200 C.ar 1 UNK 0.0188 14 N2 0.5970 -0.1760 2.2850 N.3 1 UNK -0.2726 15 C10 0.9520 0.9700 1.4370 C.3 1 UNK 0.0740 16 C11 1.9590 0.5670 0.3580 C.3 1 UNK 0.0401 17 C12 3.2090 -0.0620 0.9730 C.3 1 UNK 0.0927 18 C13 2.8190 -1.1990 1.9170 C.3 1 UNK 0.0401 19 C14 1.7840 -0.7370 2.9450 C.3 1 UNK 0.0740 20 H -3.2080 0.0600 1.1900 H 1 UNK 0.0313 @BOND 1 1 14 1 2 1 2 1 3 2 3 1 4 3 20 1 5 4 5 2 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 6 17 1 10 7 8 ar 11 7 13 ar 12 8 9 ar 13 8 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 1 18 14 19 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 19 1 @MOLECULE FDBF02504_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.3200 2.5590 -0.2270 F 1 UNK -0.1995 2 C 1.9610 1.2710 -0.0940 C.ar 1 UNK 0.1918 3 C1 0.6990 0.8620 -0.0250 C.ar 1 UNK 0.1089 4 N 0.3990 -0.4740 0.1110 N.ar 1 UNK -0.3021 5 C2 1.4210 -1.4420 0.1790 C.ar 1 UNK 0.3482 6 O 1.1660 -2.6420 0.2990 O.2 1 UNK -0.2446 7 N1 2.7390 -1.0140 0.1070 N.ar 1 UNK -0.1718 8 C3 3.0320 0.2540 -0.0220 C.ar 1 UNK 0.2030 9 N2 4.3430 0.6640 -0.0910 N.pl3 1 UNK -0.1046 10 H -0.6530 -0.7910 0.1670 H 1 UNK 0.1706 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 7 ar 8 5 6 2 9 7 8 ar 10 8 9 1 @MOLECULE FDBF02504_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.1420 -2.6900 -0.1560 F 1 UNK -0.2009 2 C -0.6250 -1.4530 0.0370 C.ar 1 UNK 0.1763 3 C1 -1.9180 -1.1610 0.1350 C.ar 1 UNK 0.1075 4 N -2.3600 0.1420 0.3340 N.ar 1 UNK -0.3021 5 C2 -1.4090 1.1990 0.4380 C.ar 1 UNK 0.3470 6 O -1.7750 2.3630 0.6160 O.2 1 UNK -0.2447 7 N1 -0.0550 0.9010 0.3370 N.ar 1 UNK -0.1885 8 C3 0.3040 -0.3270 0.1510 C.ar 1 UNK 0.1348 9 H -3.4360 0.3560 0.4110 H 1 UNK 0.1706 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 7 ar 8 5 6 2 9 7 8 ar @MOLECULE FDBF02505_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.8610 -1.8060 0.3990 O.3 1 UNK -0.2866 2 C -7.7330 -1.0610 0.2400 C.ar 1 UNK 0.1957 3 C1 -7.1560 -0.9310 -1.0230 C.ar 1 UNK 0.0417 4 C2 -5.9990 -0.1690 -1.1860 C.ar 1 UNK -0.0010 5 C3 -5.4330 0.4540 -0.0850 C.ar 1 UNK -0.0220 6 C4 -5.9970 0.3340 1.1770 C.ar 1 UNK -0.0010 7 C5 -7.1540 -0.4290 1.3400 C.ar 1 UNK 0.0417 8 C6 -4.1830 1.2790 -0.2610 C.3 1 UNK 0.0260 9 C7 -1.6570 1.2880 -0.2270 C.3 1 UNK -0.0260 10 C8 -2.9190 0.4350 -0.0820 C.3 1 UNK 0.0001 11 H -0.7500 0.6860 -0.0730 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 7 ar 9 8 10 1 10 9 10 1 11 9 11 1 @MOLECULE FDBF02505_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6980 1.0740 -0.8020 C.3 1 UNK 0.0221 2 C1 1.4540 0.3540 -0.2520 C.3 1 UNK -0.0181 3 C2 1.4240 -1.1300 -0.6190 C.3 1 UNK -0.0042 4 O 7.5610 -0.9930 1.1770 O.3 1 UNK -0.2866 5 C3 6.3880 -0.4940 0.6990 C.ar 1 UNK 0.1957 6 C4 5.7430 0.5410 1.3760 C.ar 1 UNK 0.0417 7 C5 4.5410 1.0520 0.8870 C.ar 1 UNK -0.0010 8 C6 4.0000 0.5210 -0.2720 C.ar 1 UNK -0.0223 9 C7 4.6280 -0.5070 -0.9560 C.ar 1 UNK -0.0010 10 C8 5.8310 -1.0180 -0.4670 C.ar 1 UNK 0.0417 11 H 0.5470 0.8290 -0.6560 H 1 UNK 0.0319 @BOND 1 1 8 1 2 1 2 1 3 2 11 1 4 2 3 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02505_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.0047 2 C1 9.0870 -5.7600 -1.1840 C.3 1 UNK 0.0004 3 C2 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0264 4 C3 11.2850 -4.2510 0.1560 C.ar 1 UNK -0.0220 5 C4 11.9470 -4.4330 -1.0610 C.ar 1 UNK -0.0012 6 C5 13.2590 -4.9130 -1.0770 C.ar 1 UNK 0.0363 7 C6 13.9300 -5.1860 0.1200 C.ar 1 UNK 0.1337 8 C7 13.2770 -4.9730 1.3360 C.ar 1 UNK 0.0363 9 C8 11.9590 -4.5140 1.3540 C.ar 1 UNK -0.0012 10 O 15.2410 -5.6670 0.1190 O.3 1 UNK -0.5055 11 H 15.7040 -5.7610 -0.8740 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF02506_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7890 1.7870 -1.0200 N.3 1 UNK -0.2135 2 C 3.2760 3.1400 -0.8090 C.3 1 UNK 0.1078 3 C1 0.2340 0.1240 1.2080 C.3 1 UNK -0.0001 4 C2 0.7140 1.5900 1.2170 C.3 1 UNK 0.0019 5 C3 2.2280 1.6700 1.3760 C.3 1 UNK 0.0219 6 C4 2.9400 0.9880 0.2010 C.3 1 UNK 0.0946 7 C5 2.4230 -0.4200 -0.0140 C.ar 1 UNK -0.0107 8 C6 1.1480 -0.8230 0.4350 C.ar 1 UNK -0.0291 9 C7 0.7540 -2.1600 0.2360 C.ar 1 UNK -0.0048 10 C8 1.5800 -3.0630 -0.4350 C.ar 1 UNK -0.0004 11 C9 2.8210 -2.6530 -0.9030 C.ar 1 UNK -0.0003 12 C10 3.2420 -1.3410 -0.6910 C.ar 1 UNK -0.0032 13 H -0.8190 0.0950 0.8900 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 6 1 3 3 8 1 4 3 13 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02507_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK 0.0353 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK 0.0107 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK 0.0010 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK 0.0001 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK 0.0010 6 N 1.0910 1.0920 -0.8070 N.3 1 UNK -0.2753 7 C5 -0.2740 1.6150 -0.7700 C.3 1 UNK 0.0894 8 C6 1.3590 0.4560 -2.0970 C.3 1 UNK 0.0894 9 H 2.3300 -0.2580 0.2760 H 1 UNK 0.0484 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 2 3 1 5 2 5 1 6 3 4 1 7 4 5 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF02507_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK 0.0681 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK -0.0043 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0026 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0005 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0026 6 N 1.0910 1.0920 -0.8070 N.3 1 UNK -0.2706 7 C5 -0.2740 1.6150 -0.7700 C.3 1 UNK 0.0897 8 C6 1.3590 0.4560 -2.0970 C.3 1 UNK 0.0897 9 H -0.7010 -0.6030 0.1570 H 1 UNK 0.0332 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 9 1 5 2 5 1 6 3 4 1 7 4 5 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF02508_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK -0.0225 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK -0.0039 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0003 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0000 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0003 6 C5 2.7400 -0.4180 0.2730 C.3 1 UNK -0.0045 7 H 1.1440 0.8570 -0.5370 H 1 UNK 0.0316 @BOND 1 1 7 1 2 1 2 1 3 1 6 1 4 2 3 1 5 2 5 1 6 3 4 1 7 4 5 1 @MOLECULE FDBF02508_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK -0.0039 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK -0.0191 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0039 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0006 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0039 6 C5 2.7400 -0.4180 0.2730 C.3 1 UNK -0.0003 7 H -0.7010 -0.6030 0.1570 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 2 5 1 6 3 4 1 7 4 5 1 @MOLECULE FDBF02508_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK -0.0045 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK -0.0003 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0000 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0000 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0000 6 C5 2.7400 -0.4180 0.2730 C.3 1 UNK -0.0264 7 H 3.5460 0.3160 0.4200 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 5 1 5 3 4 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF02508_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4120 2.4500 -1.3290 C.3 1 UNK -0.0003 2 C1 -3.7720 3.8060 -1.9710 C.3 1 UNK -0.0000 3 C2 -2.9570 4.4700 -0.8410 C.3 1 UNK -0.0000 4 C3 -3.2460 3.2110 0.0030 C.3 1 UNK -0.0000 5 C4 -4.2790 0.3110 -0.3140 C.3 1 UNK -0.0264 6 C5 -4.5370 1.4190 -1.3380 C.3 1 UNK -0.0045 7 H -3.3090 -0.1780 -0.4840 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 1 4 1 4 2 3 1 5 3 4 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF02509_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK 0.0539 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK -0.0055 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0027 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0005 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0027 6 N 1.0910 1.0920 -0.8070 N.3 1 UNK -0.2719 7 C5 -0.2740 1.6150 -0.7700 C.3 1 UNK 0.0896 8 C6 1.3590 0.4560 -2.0970 C.3 1 UNK 0.0896 9 C7 2.7400 -0.4180 0.2730 C.3 1 UNK 0.0170 10 H -0.7010 -0.6030 0.1570 H 1 UNK 0.0331 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 2 3 1 5 2 10 1 6 2 5 1 7 3 4 1 8 4 5 1 9 6 8 1 10 6 7 1 @MOLECULE FDBF02509_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK 0.0533 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK 0.0144 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK 0.0013 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK 0.0001 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK 0.0013 6 N 1.0910 1.0920 -0.8070 N.3 1 UNK -0.2719 7 C5 -0.2740 1.6150 -0.7700 C.3 1 UNK 0.0896 8 C6 1.3590 0.4560 -2.0970 C.3 1 UNK 0.0896 9 C7 2.7400 -0.4180 0.2730 C.3 1 UNK -0.0103 10 H 3.5460 0.3160 0.4200 H 1 UNK 0.0326 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 2 3 1 5 2 5 1 6 3 4 1 7 4 5 1 8 6 8 1 9 6 7 1 10 9 10 1 @MOLECULE FDBF02511_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK -0.0224 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK -0.0039 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0003 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0000 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0003 6 C5 3.8700 0.6110 0.4800 C.3 1 UNK -0.0003 7 C6 3.6550 1.3540 1.8020 C.3 1 UNK -0.0000 8 C7 3.9620 1.6180 -0.6670 C.3 1 UNK -0.0000 9 C8 2.7400 -0.4180 0.2730 C.3 1 UNK -0.0042 10 H 1.1440 0.8570 -0.5370 H 1 UNK 0.0316 @BOND 1 1 10 1 2 1 2 1 3 1 9 1 4 2 3 1 5 2 5 1 6 3 4 1 7 4 5 1 8 6 8 1 9 6 9 1 10 6 7 1 @MOLECULE FDBF02511_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK -0.0039 2 C1 0.3180 -1.0170 0.1400 C.3 1 UNK -0.0191 3 C2 0.7010 -1.9620 -1.0180 C.3 1 UNK -0.0039 4 C3 0.3440 -3.1320 -0.0790 C.3 1 UNK -0.0006 5 C4 0.6480 -2.1810 1.0970 C.3 1 UNK -0.0039 6 C5 3.8700 0.6110 0.4800 C.3 1 UNK -0.0000 7 C6 3.6550 1.3540 1.8020 C.3 1 UNK -0.0000 8 C7 3.9620 1.6180 -0.6670 C.3 1 UNK -0.0000 9 C8 2.7400 -0.4180 0.2730 C.3 1 UNK -0.0003 10 H -0.7010 -0.6030 0.1570 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 10 1 5 2 5 1 6 3 4 1 7 4 5 1 8 6 8 1 9 6 9 1 10 6 7 1 @MOLECULE FDBF02512_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4370 4.7130 0.1960 C.ar 1 UNK -0.0125 2 C1 5.5390 3.8650 0.0470 C.ar 1 UNK -0.0038 3 C2 6.7720 4.2050 0.6080 C.ar 1 UNK -0.0003 4 C3 6.9100 5.3990 1.3210 C.ar 1 UNK -0.0000 5 C4 5.8120 6.2490 1.4740 C.ar 1 UNK -0.0003 6 C5 4.5800 5.9050 0.9130 C.ar 1 UNK -0.0038 7 N 3.2990 1.4450 -0.2920 N.3 1 UNK -0.2974 8 C6 2.9070 2.1860 0.9240 C.3 1 UNK 0.0694 9 C7 2.2500 3.5470 0.6170 C.3 1 UNK 0.0298 10 C8 3.0830 4.3390 -0.4200 C.3 1 UNK 0.1151 11 C9 3.3090 3.4870 -1.6900 C.3 1 UNK 0.0319 12 C10 2.7720 2.0510 -1.5280 C.3 1 UNK 0.0694 13 C11 2.0580 4.3420 1.9240 C.3 1 UNK 0.0023 14 O 1.1130 5.6760 -0.6060 O.co2 1 UNK -0.2453 15 C12 2.3390 5.5680 -0.8790 C.2 1 UNK 0.3676 16 O1 2.9840 6.4490 -1.5100 O.co2 1 UNK -0.2453 17 H 2.9600 0.4020 -0.2160 H 1 UNK 0.1232 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 7 17 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 13 1 14 10 11 1 15 10 15 1 16 11 12 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02513_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2990 1.4450 -0.2920 N.3 1 UNK -0.2974 2 C 2.9070 2.1860 0.9240 C.3 1 UNK 0.0691 3 C1 2.2500 3.5470 0.6170 C.3 1 UNK 0.0265 4 C2 3.0830 4.3390 -0.4200 C.3 1 UNK 0.1061 5 C3 3.3090 3.4870 -1.6900 C.3 1 UNK 0.0284 6 C4 2.7720 2.0510 -1.5280 C.3 1 UNK 0.0691 7 C5 2.0580 4.3420 1.9240 C.3 1 UNK 0.0020 8 H 2.9600 0.4020 -0.2160 H 1 UNK 0.1232 9 O 1.1130 5.6760 -0.6060 O.co2 1 UNK -0.2457 10 C6 2.3390 5.5680 -0.8790 C.2 1 UNK 0.3644 11 O1 2.9840 6.4490 -1.5100 O.co2 1 UNK -0.2457 @BOND 1 1 6 1 2 1 8 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 10 1 9 5 6 1 10 9 10 ar 11 10 11 ar @MOLECULE FDBF02513_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2990 1.4450 -0.2920 N.3 1 UNK -0.2180 2 C 2.9070 2.1860 0.9240 C.3 1 UNK 0.0889 3 C1 2.2500 3.5470 0.6170 C.3 1 UNK 0.0240 4 C2 3.0830 4.3390 -0.4200 C.3 1 UNK 0.0780 5 C3 3.3090 3.4870 -1.6900 C.3 1 UNK 0.0256 6 C4 2.7720 2.0510 -1.5280 C.3 1 UNK 0.0889 7 C5 2.0580 4.3420 1.9240 C.3 1 UNK 0.0017 8 H 4.0540 4.6070 0.0220 H 1 UNK 0.0428 9 O 1.1130 5.6760 -0.6060 O.co2 1 UNK -0.2460 10 C6 2.3390 5.5680 -0.8790 C.2 1 UNK 0.3603 11 O1 2.9840 6.4490 -1.5100 O.co2 1 UNK -0.2460 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 10 1 8 4 8 1 9 5 6 1 10 9 10 ar 11 10 11 ar @MOLECULE FDBF02514_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8450 0.0470 -0.1910 C.3 1 UNK -0.0224 2 C1 3.2600 -0.7620 -1.4370 C.3 1 UNK -0.0032 3 C2 2.6780 -2.1860 -1.3370 C.3 1 UNK 0.0148 4 C3 3.1950 -2.9050 -0.0700 C.3 1 UNK 0.0914 5 C4 2.8580 -2.0630 1.1810 C.3 1 UNK 0.0148 6 C5 3.4340 -0.6370 1.0590 C.3 1 UNK -0.0032 7 H 3.1840 1.0910 -0.2660 H 1 UNK 0.0316 8 N 5.7870 -3.2150 -0.2460 N.1 1 UNK -0.1959 9 C6 4.6400 -3.0780 -0.1680 C.1 1 UNK 0.0721 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 8 9 3 @MOLECULE FDBF02514_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8450 0.0470 -0.1910 C.3 1 UNK 0.0000 2 C1 3.2600 -0.7620 -1.4370 C.3 1 UNK 0.0007 3 C2 2.6780 -2.1860 -1.3370 C.3 1 UNK 0.0101 4 C3 3.1950 -2.9050 -0.0700 C.3 1 UNK 0.0608 5 C4 2.8580 -2.0630 1.1810 C.3 1 UNK 0.0101 6 C5 3.4340 -0.6370 1.0590 C.3 1 UNK 0.0007 7 H 2.7310 -3.8970 0.0320 H 1 UNK 0.0466 8 N 5.7870 -3.2150 -0.2460 N.1 1 UNK -0.1962 9 C6 4.6400 -3.0780 -0.1680 C.1 1 UNK 0.0671 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 7 1 7 4 5 1 8 5 6 1 9 8 9 3 @MOLECULE FDBF02516_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6110 0.7020 -1.3920 C.3 1 UNK 0.0117 2 C1 1.1960 1.2980 -1.2630 C.3 1 UNK 0.0006 3 O 1.9860 -0.0990 1.9500 O.2 1 UNK -0.2959 4 C2 2.3560 -0.4430 0.8390 C.2 1 UNK 0.1558 5 C3 3.2530 0.4140 -0.0150 C.3 1 UNK 0.1033 6 C4 4.4810 -0.4280 -0.2480 C.2 1 UNK 0.2434 7 O1 5.5930 0.0560 -0.1100 O.2 1 UNK -0.2733 8 N 4.3150 -1.7230 -0.5940 N.am 1 UNK -0.2049 9 C5 2.9770 -2.2660 -0.7750 C.3 1 UNK 0.1224 10 C6 1.9550 -1.7780 0.2760 C.3 1 UNK 0.0794 11 C7 0.5720 -1.6690 -0.3900 C.3 1 UNK 0.0096 12 H 3.5330 1.3560 0.4800 H 1 UNK 0.0479 @BOND 1 1 2 1 2 1 5 1 3 3 4 2 4 4 5 1 5 4 10 1 6 5 6 1 7 5 12 1 8 6 8 am 9 6 7 2 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02516_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9860 -0.0990 1.9500 O.2 1 UNK -0.2959 2 C 2.3560 -0.4430 0.8390 C.2 1 UNK 0.1558 3 C1 3.2530 0.4140 -0.0150 C.3 1 UNK 0.1033 4 C2 4.4810 -0.4280 -0.2480 C.2 1 UNK 0.2434 5 O1 5.5930 0.0560 -0.1100 O.2 1 UNK -0.2733 6 N 4.3150 -1.7230 -0.5940 N.am 1 UNK -0.2049 7 C3 2.9770 -2.2660 -0.7750 C.3 1 UNK 0.1224 8 C4 1.9550 -1.7780 0.2760 C.3 1 UNK 0.0794 9 C5 0.5720 -1.6690 -0.3900 C.3 1 UNK 0.0096 10 C6 3.6470 1.7390 0.6820 C.3 1 UNK 0.0117 11 C7 2.4230 2.6060 1.0400 C.3 1 UNK 0.0006 12 H 2.7960 0.6190 -0.9950 H 1 UNK 0.0479 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 12 1 5 3 4 1 6 3 10 1 7 4 6 am 8 4 5 2 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF02517_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9860 -0.0990 1.9500 O.2 1 UNK -0.2958 2 C 2.3560 -0.4430 0.8390 C.2 1 UNK 0.1563 3 C1 3.2530 0.4140 -0.0150 C.3 1 UNK 0.1138 4 C2 4.4810 -0.4280 -0.2480 C.2 1 UNK 0.2439 5 O1 5.5930 0.0560 -0.1100 O.2 1 UNK -0.2732 6 N 4.3150 -1.7230 -0.5940 N.am 1 UNK -0.2049 7 C3 2.9770 -2.2660 -0.7750 C.3 1 UNK 0.1224 8 C4 1.9550 -1.7780 0.2760 C.3 1 UNK 0.0794 9 C5 0.5720 -1.6690 -0.3900 C.3 1 UNK 0.0096 10 H 2.7960 0.6190 -0.9950 H 1 UNK 0.0485 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 10 1 5 3 4 1 6 4 6 am 7 4 5 2 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02517_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9860 -0.0990 1.9500 O.2 1 UNK -0.2958 2 C 2.3560 -0.4430 0.8390 C.2 1 UNK 0.1563 3 C1 3.2530 0.4140 -0.0150 C.3 1 UNK 0.1138 4 C2 4.4810 -0.4280 -0.2480 C.2 1 UNK 0.2439 5 O1 5.5930 0.0560 -0.1100 O.2 1 UNK -0.2732 6 N 4.3150 -1.7230 -0.5940 N.am 1 UNK -0.2049 7 C3 2.9770 -2.2660 -0.7750 C.3 1 UNK 0.1224 8 C4 1.9550 -1.7780 0.2760 C.3 1 UNK 0.0794 9 C5 0.5720 -1.6690 -0.3900 C.3 1 UNK 0.0096 10 H 3.5330 1.3560 0.4800 H 1 UNK 0.0485 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 4 1 5 3 10 1 6 4 6 am 7 4 5 2 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02518_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6520 2.6470 0.2900 O.3 1 UNK -0.4714 2 C -4.8940 3.1690 -0.1810 C.3 1 UNK 0.2525 3 N -2.6110 -2.6690 -0.8150 N.ar 1 UNK -0.2439 4 C1 -2.8450 -1.3730 -0.5350 C.ar 1 UNK 0.0809 5 C2 -1.9180 -0.5850 0.1790 C.ar 1 UNK 0.0130 6 C3 -0.7330 -1.1950 0.5930 C.ar 1 UNK -0.0420 7 C4 -0.4800 -2.5250 0.3110 C.ar 1 UNK 0.0124 8 C5 -1.4470 -3.2140 -0.3920 C.ar 1 UNK 0.0982 9 C6 -2.1950 0.7650 0.4530 C.ar 1 UNK 0.0378 10 C7 -3.3880 1.3400 0.0230 C.ar 1 UNK 0.1388 11 C8 -4.3060 0.5700 -0.6800 C.ar 1 UNK 0.0384 12 C9 -4.0300 -0.7720 -0.9530 C.ar 1 UNK 0.0222 13 H 0.0380 -0.6450 1.1520 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 10 1 3 3 4 ar 4 3 8 ar 5 4 12 ar 6 4 5 ar 7 5 9 ar 8 5 6 ar 9 6 7 ar 10 6 13 1 11 7 8 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02518_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6560 2.1550 0.5200 N.ar 1 UNK -0.2444 2 C -1.1450 0.9420 0.2000 C.ar 1 UNK 0.0737 3 C1 -0.2920 -0.1770 0.2740 C.ar 1 UNK -0.0243 4 C2 -0.7990 -1.4540 -0.0610 C.ar 1 UNK 0.0301 5 C3 -2.1190 -1.6230 -0.4600 C.ar 1 UNK 0.1382 6 C4 -2.9620 -0.5170 -0.5330 C.ar 1 UNK 0.0384 7 C5 -2.4850 0.7630 -0.2060 C.ar 1 UNK 0.0201 8 C6 -3.3110 1.8930 -0.2700 C.ar 1 UNK 0.0032 9 C7 -2.8100 3.1440 0.0600 C.ar 1 UNK 0.0207 10 C8 -1.4870 3.2200 0.4450 C.ar 1 UNK 0.0988 11 O -2.5850 -2.8600 -0.7780 O.3 1 UNK -0.4714 12 C9 -1.6650 -3.9470 -0.6800 C.3 1 UNK 0.2525 13 H 0.7580 -0.0780 0.5860 H 1 UNK 0.0646 @BOND 1 1 2 ar 2 1 10 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 5 11 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF02518_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2423 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0989 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0222 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0026 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0053 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK -0.0109 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.1310 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK 0.0378 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0207 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0989 11 O -4.5280 2.0830 -0.2220 O.3 1 UNK -0.4720 12 C9 -4.9420 2.7350 0.9770 C.3 1 UNK 0.2524 13 H -5.5920 -0.3440 -0.1000 H 1 UNK 0.0660 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 13 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF02518_H_4 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2522 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0368 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0128 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0026 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK 0.0032 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.0369 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.1388 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK 0.0378 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0206 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0981 11 O -4.5280 2.0830 -0.2220 O.3 1 UNK -0.4714 12 C9 -4.9420 2.7350 0.9770 C.3 1 UNK 0.2525 13 H 0.2770 0.6920 0.2030 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 13 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 7 ar 11 7 11 1 12 7 8 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF02519_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2423 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0988 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0188 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0060 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK 0.0364 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.1309 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK -0.0109 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK -0.0038 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0208 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0989 11 O -5.8540 -0.3550 -0.1170 O.3 1 UNK -0.4720 12 C9 -6.4180 -0.4790 -1.4210 C.3 1 UNK 0.2524 13 H -4.3930 1.8590 -0.1950 H 1 UNK 0.0660 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 11 1 10 6 7 ar 11 7 13 1 12 7 8 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF02519_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2522 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0367 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0100 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0054 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK 0.0370 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.1387 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.0369 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK 0.0040 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0207 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0981 11 O -5.8540 -0.3550 -0.1170 O.3 1 UNK -0.4714 12 C9 -6.4180 -0.4790 -1.4210 C.3 1 UNK 0.2525 13 H 0.2770 0.6920 0.2030 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 13 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 11 1 11 6 7 ar 12 7 8 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF02519_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0170 2.0620 -0.1120 O.3 1 UNK -0.2850 2 C 2.7400 1.6390 0.1030 C.ar 1 UNK 0.2132 3 C1 2.4080 0.2850 0.0420 C.ar 1 UNK 0.1227 4 N 3.4010 -0.6680 -0.2480 N.ar 1 UNK -0.2046 5 C2 3.1520 -2.0250 -0.3250 C.ar 1 UNK 0.2794 6 O1 4.0140 -2.8630 -0.5790 O.2 1 UNK -0.2652 7 C3 1.7470 -2.4540 -0.0830 C.ar 1 UNK 0.0625 8 C4 0.7870 -1.5650 0.1930 C.ar 1 UNK 0.0059 9 C5 1.0930 -0.1380 0.2660 C.ar 1 UNK 0.0133 10 C6 0.1060 0.8090 0.5540 C.ar 1 UNK -0.0434 11 C7 0.4370 2.1650 0.6150 C.ar 1 UNK -0.0049 12 C8 1.7500 2.5790 0.3900 C.ar 1 UNK 0.0430 13 H -0.9410 0.5280 0.7390 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 3 ar 3 2 12 ar 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 5 6 2 8 5 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 13 1 14 11 12 ar @MOLECULE FDBF02520_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2481 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0593 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0130 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0026 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0005 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK -0.0083 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK -0.0450 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK -0.0072 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0207 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0984 11 C9 0.4870 1.0270 0.1900 C.3 1 UNK 0.0521 12 H -4.3930 1.8590 -0.1950 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 7 ar 11 7 12 1 12 7 8 ar 13 9 10 ar @MOLECULE FDBF02520_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2481 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0594 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0136 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0021 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0082 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK -0.0451 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK -0.0083 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK 0.0006 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0206 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0984 11 C9 0.4870 1.0270 0.1900 C.3 1 UNK 0.0521 12 H -5.5920 -0.3440 -0.1000 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 12 1 11 6 7 ar 12 7 8 ar 13 9 10 ar @MOLECULE FDBF02520_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2485 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0547 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0133 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0027 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK 0.0001 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.0000 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.0000 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK 0.0012 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0207 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0984 11 C9 0.4870 1.0270 0.1900 C.3 1 UNK 0.0197 12 H 1.5730 0.8720 0.2740 H 1 UNK 0.0377 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF02521_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2522 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0368 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0130 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0056 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK 0.0401 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.1724 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.1724 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK 0.0409 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0207 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0981 11 O -4.5280 2.0830 -0.2220 O.3 1 UNK -0.4684 12 C9 -4.9420 2.7350 0.9770 C.3 1 UNK 0.2526 13 O1 -5.8540 -0.3550 -0.1170 O.3 1 UNK -0.4684 14 C10 -6.4180 -0.4790 -1.4210 C.3 1 UNK 0.2526 15 H 0.2770 0.6920 0.2030 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 15 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 13 1 11 6 7 ar 12 7 11 1 13 7 8 ar 14 9 10 ar 15 11 12 1 16 13 14 1 @MOLECULE FDBF02522_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2481 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0595 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0166 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0023 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0053 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK -0.0109 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.1310 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK 0.0374 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0206 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0984 11 C9 0.4870 1.0270 0.1900 C.3 1 UNK 0.0521 12 O -4.5280 2.0830 -0.2220 O.3 1 UNK -0.4720 13 C10 -4.9420 2.7350 0.9770 C.3 1 UNK 0.2524 14 H -5.5920 -0.3440 -0.1000 H 1 UNK 0.0660 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 14 1 11 6 7 ar 12 7 12 1 13 7 8 ar 14 9 10 ar 15 12 13 1 @MOLECULE FDBF02522_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2485 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0548 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0163 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0029 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK 0.0032 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.0369 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.1388 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK 0.0381 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0207 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0984 11 C9 0.4870 1.0270 0.1900 C.3 1 UNK 0.0197 12 O -4.5280 2.0830 -0.2220 O.3 1 UNK -0.4714 13 C10 -4.9420 2.7350 0.9770 C.3 1 UNK 0.2525 14 H 1.5730 0.8720 0.2740 H 1 UNK 0.0377 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 7 ar 11 7 12 1 12 7 8 ar 13 9 10 ar 14 11 14 1 15 12 13 1 @MOLECULE FDBF02523_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2481 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0593 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0132 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0057 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK 0.0364 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.1309 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK -0.0109 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK -0.0042 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0208 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0984 11 C9 0.4870 1.0270 0.1900 C.3 1 UNK 0.0521 12 O -5.8540 -0.3550 -0.1170 O.3 1 UNK -0.4720 13 C10 -6.4180 -0.4790 -1.4210 C.3 1 UNK 0.2524 14 H -4.3930 1.8590 -0.1950 H 1 UNK 0.0660 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 12 1 11 6 7 ar 12 7 14 1 13 7 8 ar 14 9 10 ar 15 12 13 1 @MOLECULE FDBF02523_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2485 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0547 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0135 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0057 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK 0.0370 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.1387 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.0369 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK 0.0043 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0208 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0984 11 C9 0.4870 1.0270 0.1900 C.3 1 UNK 0.0197 12 O -5.8540 -0.3550 -0.1170 O.3 1 UNK -0.4714 13 C10 -6.4180 -0.4790 -1.4210 C.3 1 UNK 0.2525 14 H 1.5730 0.8720 0.2740 H 1 UNK 0.0377 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 12 1 11 6 7 ar 12 7 8 ar 13 9 10 ar 14 11 14 1 15 12 13 1 @MOLECULE FDBF02524_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2485 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0548 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0165 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0059 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK 0.0401 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.1724 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.1724 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK 0.0412 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0208 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0984 11 C9 0.4870 1.0270 0.1900 C.3 1 UNK 0.0197 12 O -4.5280 2.0830 -0.2220 O.3 1 UNK -0.4684 13 C10 -4.9420 2.7350 0.9770 C.3 1 UNK 0.2526 14 O1 -5.8540 -0.3550 -0.1170 O.3 1 UNK -0.4684 15 C11 -6.4180 -0.4790 -1.4210 C.3 1 UNK 0.2526 16 H 1.5730 0.8720 0.2740 H 1 UNK 0.0377 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 14 1 11 6 7 ar 12 7 12 1 13 7 8 ar 14 9 10 ar 15 11 16 1 16 12 13 1 17 14 15 1 @MOLECULE FDBF02525_H_10 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2522 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0367 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0098 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0024 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK 0.0001 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK 0.0000 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK 0.0000 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK 0.0009 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0206 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0981 11 H 0.2770 0.6920 0.2030 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar @MOLECULE FDBF02525_H_11 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8390 -1.2560 -2.0600 N.ar 1 UNK -0.2439 2 C -0.6610 -1.6940 -0.7990 C.ar 1 UNK 0.0807 3 C1 0.5830 -1.5880 -0.1430 C.ar 1 UNK 0.0177 4 C2 1.6500 -1.0070 -0.8410 C.ar 1 UNK 0.0031 5 C3 1.4700 -0.5540 -2.1400 C.ar 1 UNK 0.0207 6 C4 0.2170 -0.7020 -2.6990 C.ar 1 UNK 0.0988 7 C5 0.7320 -2.0560 1.1740 C.ar 1 UNK 0.0009 8 C6 -0.3440 -2.6290 1.8440 C.ar 1 UNK -0.0082 9 C7 -1.5720 -2.7370 1.2040 C.ar 1 UNK -0.0436 10 C8 -1.7210 -2.2720 -0.1050 C.ar 1 UNK 0.0108 11 H -2.4280 -3.1890 1.7260 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 3 7 ar 7 4 5 ar 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 11 1 @MOLECULE FDBF02525_H_12 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.7200 -3.3130 -0.2220 C.ar 1 UNK 0.0367 2 N 20.0010 -2.2330 -0.5870 N.ar 1 UNK -0.2537 3 C1 20.8320 -1.1820 -0.6870 C.ar 1 UNK 0.0806 4 C2 22.1150 -1.6210 -0.3780 C.ar 1 UNK 0.0185 5 C3 22.0710 -2.9830 -0.0790 C.ar 1 UNK 0.0121 6 C4 23.2040 -0.7490 -0.3940 C.ar 1 UNK 0.0015 7 C5 22.9520 0.5850 -0.7340 C.ar 1 UNK 0.0001 8 C6 21.6580 1.0240 -1.0450 C.ar 1 UNK 0.0015 9 C7 20.5690 0.1450 -1.0280 C.ar 1 UNK 0.0191 10 H 20.2800 -4.3080 -0.0600 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 5 ar 3 1 10 1 4 2 3 ar 5 3 9 ar 6 3 4 ar 7 4 6 ar 8 4 5 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02525_H_13 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.8050 0.7240 0.1330 N.pl3 1 UNK -0.3071 2 C 8.7390 0.2670 1.1420 C.3 1 UNK 0.1120 3 C1 8.2990 1.5040 -0.9840 C.3 1 UNK 0.1120 4 N1 2.4160 -0.5430 0.5100 N.ar 1 UNK -0.3323 5 C2 3.7240 -0.2360 0.4270 C.ar 1 UNK 0.0558 6 C3 4.3060 -0.0600 -0.8480 C.ar 1 UNK -0.0007 7 C4 5.6700 0.2610 -0.9310 C.3 1 UNK 0.0688 8 C5 6.4350 0.4020 0.2290 C.2 1 UNK 0.0295 9 C6 5.8490 0.2260 1.4830 C.2 1 UNK 0.0119 10 C7 4.4960 -0.0930 1.5840 C.2 1 UNK 0.0178 11 C8 3.4960 -0.2130 -1.9810 C.ar 1 UNK -0.0016 12 C9 2.1500 -0.5310 -1.8400 C.ar 1 UNK 0.0083 13 C10 1.6310 -0.6920 -0.5660 C.ar 1 UNK 0.0144 14 C11 1.7940 -0.7290 1.8350 C.3 1 UNK 0.1298 15 H 0.5670 -0.9450 -0.4460 H 1 UNK 0.0816 @BOND 1 1 3 1 2 1 8 1 3 1 2 1 4 4 13 ar 5 4 5 ar 6 4 14 1 7 5 6 ar 8 5 10 2 9 6 11 ar 10 6 7 1 11 7 8 1 12 8 9 2 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 15 1 @MOLECULE FDBF02525_H_14 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4160 -0.5430 0.5100 N.ar 1 UNK -0.3243 2 C 3.7240 -0.2360 0.4270 C.ar 1 UNK 0.0562 3 C1 4.3060 -0.0600 -0.8480 C.ar 1 UNK -0.0026 4 C2 5.6700 0.2610 -0.9310 C.3 1 UNK 0.0457 5 C3 6.4350 0.4020 0.2290 C.2 1 UNK -0.0628 6 C4 5.8490 0.2260 1.4830 C.2 1 UNK -0.0107 7 C5 4.4960 -0.0930 1.5840 C.2 1 UNK 0.0159 8 C6 3.4960 -0.2130 -1.9810 C.ar 1 UNK -0.0010 9 C7 2.1500 -0.5310 -1.8400 C.ar 1 UNK 0.0184 10 C8 1.6310 -0.6920 -0.5660 C.ar 1 UNK 0.0759 11 C9 1.7940 -0.7290 1.8350 C.3 1 UNK 0.1305 12 H 7.5030 0.6530 0.1540 H 1 UNK 0.0588 @BOND 1 1 10 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 7 2 6 3 8 ar 7 3 4 1 8 4 5 1 9 5 12 1 10 5 6 2 11 6 7 1 12 8 9 ar 13 9 10 ar @MOLECULE FDBF02525_H_15 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4160 -0.5430 0.5100 N.ar 1 UNK -0.3323 2 C 3.7240 -0.2360 0.4270 C.ar 1 UNK 0.0557 3 C1 4.3060 -0.0600 -0.8480 C.ar 1 UNK -0.0020 4 C2 5.6700 0.2610 -0.9310 C.3 1 UNK 0.0538 5 C3 6.4350 0.4020 0.2290 C.2 1 UNK -0.0213 6 C4 5.8490 0.2260 1.4830 C.2 1 UNK -0.0028 7 C5 4.4960 -0.0930 1.5840 C.2 1 UNK 0.0165 8 C6 3.4960 -0.2130 -1.9810 C.ar 1 UNK -0.0017 9 C7 2.1500 -0.5310 -1.8400 C.ar 1 UNK 0.0083 10 C8 1.6310 -0.6920 -0.5660 C.ar 1 UNK 0.0144 11 C9 1.7940 -0.7290 1.8350 C.3 1 UNK 0.1298 12 H 0.5670 -0.9450 -0.4460 H 1 UNK 0.0816 @BOND 1 1 10 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 7 2 6 3 8 ar 7 3 4 1 8 4 5 1 9 5 6 2 10 6 7 1 11 8 9 ar 12 9 10 ar 13 10 12 1 @MOLECULE FDBF02525_H_16 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3590 0.4330 1.6670 O.2 1 UNK -0.2871 2 C 2.9360 -0.1330 0.7460 C.ar 1 UNK 0.1908 3 C1 2.2210 -1.0830 -0.1550 C.ar 1 UNK 0.0132 4 C2 2.9200 -1.6640 -1.1390 C.ar 1 UNK 0.0936 5 N 4.2490 -1.4520 -1.3820 N.ar 1 UNK -0.2443 6 C3 5.0000 -0.5770 -0.5880 C.ar 1 UNK 0.0844 7 C4 4.3830 0.1000 0.4810 C.ar 1 UNK 0.0560 8 C5 5.1140 0.9780 1.2860 C.ar 1 UNK 0.0047 9 C6 6.4680 1.1840 1.0250 C.ar 1 UNK 0.0002 10 C7 7.0890 0.5170 -0.0330 C.ar 1 UNK 0.0015 11 C8 6.3580 -0.3600 -0.8360 C.ar 1 UNK 0.0192 12 H 1.1540 -1.3310 -0.0550 H 1 UNK 0.0678 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02525_H_17 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.6450 -1.5850 -0.3040 N.ar 1 UNK -0.2445 2 C 2.3220 -1.8150 -0.4660 C.ar 1 UNK 0.0905 3 C1 1.3640 -0.8330 -0.3900 C.ar 1 UNK -0.0258 4 C2 1.7680 0.4620 -0.1340 C.ar 1 UNK -0.0053 5 C3 3.1300 0.7440 0.0400 C.ar 1 UNK 0.0171 6 C4 4.0470 -0.3250 -0.0540 C.ar 1 UNK 0.0813 7 C5 5.3990 -0.0440 0.1190 C.ar 1 UNK 0.0191 8 C6 5.8510 1.2520 0.3790 C.ar 1 UNK 0.0015 9 C7 4.9430 2.2990 0.4710 C.ar 1 UNK 0.0001 10 C8 3.5840 2.0470 0.3020 C.ar 1 UNK 0.0015 11 H 0.3030 -1.0880 -0.5300 H 1 UNK 0.0646 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02525_H_18 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -10.6710 1.2280 -0.8990 O.2 1 UNK -0.2652 2 C -9.6850 0.5560 -0.6030 C.ar 1 UNK 0.2793 3 N -8.4590 1.0990 -0.2730 N.ar 1 UNK -0.2079 4 C1 -7.3350 0.3230 0.0630 C.ar 1 UNK 0.0839 5 C2 -6.1280 0.9490 0.3850 C.ar 1 UNK 0.0109 6 C3 -5.0270 0.1680 0.7140 C.ar 1 UNK -0.0436 7 C4 -5.1150 -1.2200 0.7270 C.ar 1 UNK -0.0082 8 C5 -6.3230 -1.8440 0.4050 C.ar 1 UNK 0.0009 9 C6 -7.4400 -1.0720 0.0720 C.ar 1 UNK 0.0179 10 C7 -8.7200 -1.6870 -0.2710 C.ar 1 UNK 0.0064 11 C8 -9.7770 -0.9290 -0.5880 C.ar 1 UNK 0.0625 12 H -4.0730 0.6540 0.9680 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 11 ar 3 2 3 ar 4 3 4 ar 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02525_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3730 0.1410 2.4210 N.ar 1 UNK -0.2445 2 C 1.9550 1.3590 2.4890 C.ar 1 UNK 0.0905 3 C1 1.2330 2.2000 1.6370 C.ar 1 UNK -0.0244 4 C2 0.2080 1.4500 1.0690 C.ar 1 UNK 0.0114 5 C3 0.3240 0.1640 1.5800 C.ar 1 UNK 0.0807 6 C4 -0.5590 -0.8500 1.2090 C.ar 1 UNK 0.0191 7 C5 -1.5630 -0.5170 0.2930 C.ar 1 UNK 0.0015 8 C6 -1.6770 0.7820 -0.2210 C.ar 1 UNK 0.0001 9 C7 -0.7920 1.7970 0.1600 C.ar 1 UNK 0.0009 10 H 1.4410 3.2640 1.4480 H 1 UNK 0.0646 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02525_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7460 0.7980 -0.0100 N.ar 1 UNK -0.2439 2 C 1.5230 -0.5220 0.1360 C.ar 1 UNK 0.0807 3 C1 0.2690 -1.0250 0.5410 C.ar 1 UNK 0.0100 4 C2 -0.7490 -0.1030 0.7890 C.ar 1 UNK -0.0421 5 C3 -0.5330 1.2530 0.6430 C.ar 1 UNK 0.0124 6 C4 0.7260 1.6510 0.2430 C.ar 1 UNK 0.0982 7 C5 0.0720 -2.4090 0.6830 C.ar 1 UNK 0.0009 8 C6 1.1110 -3.2980 0.4260 C.ar 1 UNK 0.0001 9 C7 2.3490 -2.8100 0.0270 C.ar 1 UNK 0.0015 10 C8 2.5450 -1.4340 -0.1140 C.ar 1 UNK 0.0191 11 H -1.7520 -0.4210 1.1060 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 6 ar 3 2 10 ar 4 2 3 ar 5 3 7 ar 6 3 4 ar 7 4 5 ar 8 4 11 1 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02525_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7460 0.7980 -0.0100 N.ar 1 UNK -0.2444 2 C 1.5230 -0.5220 0.1360 C.ar 1 UNK 0.0735 3 C1 0.2690 -1.0250 0.5410 C.ar 1 UNK 0.0171 4 C2 -0.7490 -0.1030 0.7890 C.ar 1 UNK 0.0031 5 C3 -0.5330 1.2530 0.6430 C.ar 1 UNK 0.0207 6 C4 0.7260 1.6510 0.2430 C.ar 1 UNK 0.0988 7 C5 0.0720 -2.4090 0.6830 C.ar 1 UNK 0.0015 8 C6 1.1110 -3.2980 0.4260 C.ar 1 UNK -0.0005 9 C7 2.3490 -2.8100 0.0270 C.ar 1 UNK -0.0069 10 C8 2.5450 -1.4340 -0.1140 C.ar 1 UNK -0.0273 11 H 3.5380 -1.0830 -0.4320 H 1 UNK 0.0645 @BOND 1 1 2 ar 2 1 6 ar 3 2 10 ar 4 2 3 ar 5 3 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 @MOLECULE FDBF02525_H_4 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6110 -2.6690 -0.8150 N.ar 1 UNK -0.2438 2 C -2.8450 -1.3730 -0.5350 C.ar 1 UNK 0.0813 3 C1 -1.9180 -0.5850 0.1790 C.ar 1 UNK 0.0171 4 C2 -0.7330 -1.1950 0.5930 C.ar 1 UNK 0.0031 5 C3 -0.4800 -2.5250 0.3110 C.ar 1 UNK 0.0207 6 C4 -1.4470 -3.2140 -0.3920 C.ar 1 UNK 0.0988 7 C5 -2.1950 0.7650 0.4530 C.ar 1 UNK -0.0068 8 C6 -3.3880 1.3400 0.0230 C.ar 1 UNK -0.0450 9 C7 -4.3060 0.5700 -0.6800 C.ar 1 UNK -0.0068 10 C8 -4.0300 -0.7720 -0.9530 C.ar 1 UNK 0.0185 11 H -3.6020 2.3970 0.2390 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 2 10 ar 4 2 3 ar 5 3 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar @MOLECULE FDBF02525_H_5 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2079 2 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0839 3 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0102 4 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK -0.0388 5 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0542 6 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.2787 7 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0009 8 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 9 C7 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 10 C8 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0192 11 O 3.5520 -1.3310 -0.1340 O.2 1 UNK -0.2652 12 H -0.7480 -0.1450 -0.6790 H 1 UNK 0.0632 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 3 7 ar 7 4 12 1 8 4 5 ar 9 5 6 ar 10 6 11 2 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF02525_H_6 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2537 2 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0805 3 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0177 4 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK 0.0024 5 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0106 6 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.0366 7 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0015 8 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 9 C7 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 10 C8 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0191 11 H 3.3560 -1.1460 -0.1400 H 1 UNK 0.0836 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 3 7 ar 7 4 5 ar 8 5 6 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02525_H_7 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 0.8910 0.0710 N.ar 1 UNK -0.2439 2 C 1.9590 1.8370 0.0440 C.ar 1 UNK 0.0807 3 C1 0.6100 1.5240 -0.2230 C.ar 1 UNK 0.0100 4 C2 0.2800 0.1830 -0.4640 C.ar 1 UNK -0.0421 5 C3 1.2640 -0.7940 -0.4380 C.ar 1 UNK 0.0124 6 C4 2.5560 -0.3910 -0.1670 C.ar 1 UNK 0.0982 7 C5 -0.3630 2.5370 -0.2420 C.ar 1 UNK 0.0009 8 C6 -0.0080 3.8600 0.0010 C.ar 1 UNK 0.0001 9 C7 1.3190 4.1760 0.2650 C.ar 1 UNK 0.0015 10 C8 2.2870 3.1680 0.2850 C.ar 1 UNK 0.0191 11 H -0.7480 -0.1450 -0.6790 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 3 7 ar 7 4 11 1 8 4 5 ar 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02525_H_8 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2423 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0988 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0186 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0030 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0005 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK -0.0083 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK -0.0450 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK -0.0068 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0207 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0989 11 H -4.3930 1.8590 -0.1950 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 9 10 ar @MOLECULE FDBF02525_H_9 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4370 -1.3590 0.3750 N.ar 1 UNK -0.2423 2 C -0.3080 -0.2390 0.2380 C.ar 1 UNK 0.0988 3 C1 -1.7010 -0.2240 0.1450 C.ar 1 UNK 0.0191 4 C2 -2.3710 -1.4640 0.1990 C.ar 1 UNK 0.0024 5 C3 -3.7720 -1.4880 0.1090 C.ar 1 UNK -0.0082 6 C4 -4.4950 -0.3020 -0.0320 C.ar 1 UNK -0.0451 7 C5 -3.8300 0.9210 -0.0850 C.ar 1 UNK -0.0083 8 C6 -2.4390 0.9630 0.0030 C.ar 1 UNK 0.0009 9 C7 -1.6170 -2.6350 0.3400 C.ar 1 UNK 0.0207 10 C8 -0.2380 -2.5280 0.4220 C.ar 1 UNK 0.0989 11 H -5.5920 -0.3440 -0.1000 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 11 1 10 6 7 ar 11 7 8 ar 12 9 10 ar @MOLECULE FDBF02528_H_1 14 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3540 -0.6990 -1.0990 C.3 1 UNK 0.0690 2 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.1769 3 C1 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0590 4 C2 -1.1380 1.1740 0.1280 C.3 1 UNK 0.1064 5 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2659 6 C3 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3230 7 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2508 8 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.1876 9 C4 0.3610 1.4060 0.3350 C.3 1 UNK 0.1257 10 C5 0.5900 2.8770 0.6030 C.3 1 UNK 0.0715 11 C6 -2.9830 2.9500 0.2580 C.3 1 UNK 0.0126 12 C7 -2.4450 3.7870 1.4060 C.3 1 UNK 0.0117 13 C8 -1.4270 4.7250 0.7800 C.3 1 UNK 0.0482 14 H -2.3990 -1.6310 -0.5170 H 1 UNK 0.0539 @BOND 1 1 5 1 2 1 14 1 3 2 3 1 4 2 10 1 5 2 13 1 6 3 4 1 7 3 11 1 8 4 5 1 9 4 9 1 10 5 6 am 11 6 7 2 12 6 8 am 13 8 9 1 14 9 10 1 15 11 12 1 16 12 13 1 @MOLECULE FDBF02528_H_2 14 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3540 -0.6990 -1.0990 C.3 1 UNK 0.1165 2 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.1769 3 C1 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0589 4 C2 -1.1380 1.1740 0.1280 C.3 1 UNK 0.1047 5 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2616 6 C3 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3041 7 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2526 8 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.2879 9 C4 0.3610 1.4060 0.3350 C.3 1 UNK 0.1019 10 C5 0.5900 2.8770 0.6030 C.3 1 UNK 0.0694 11 C6 -2.9830 2.9500 0.2580 C.3 1 UNK 0.0126 12 C7 -2.4450 3.7870 1.4060 C.3 1 UNK 0.0117 13 C8 -1.4270 4.7250 0.7800 C.3 1 UNK 0.0482 14 H 2.0310 0.9440 -1.1060 H 1 UNK 0.1510 @BOND 1 1 5 1 2 2 3 1 3 2 10 1 4 2 13 1 5 3 4 1 6 3 11 1 7 4 5 1 8 4 9 1 9 5 6 am 10 6 7 2 11 6 8 am 12 8 14 1 13 8 9 1 14 9 10 1 15 11 12 1 16 12 13 1 @MOLECULE FDBF02528_H_3 14 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 0.9740 -1.1800 C.3 1 UNK 0.0690 2 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.1769 3 C1 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0607 4 C2 -1.1380 1.1740 0.1280 C.3 1 UNK 0.1249 5 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.1876 6 C3 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3230 7 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2508 8 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.2659 9 C4 0.3610 1.4060 0.3350 C.3 1 UNK 0.1073 10 C5 0.5900 2.8770 0.6030 C.3 1 UNK 0.0697 11 C6 -2.9830 2.9500 0.2580 C.3 1 UNK 0.0127 12 C7 -2.4450 3.7870 1.4060 C.3 1 UNK 0.0117 13 C8 -1.4270 4.7250 0.7800 C.3 1 UNK 0.0482 14 H 2.9860 0.3140 -0.5520 H 1 UNK 0.0539 @BOND 1 1 8 1 2 1 14 1 3 2 3 1 4 2 10 1 5 2 13 1 6 3 4 1 7 3 11 1 8 4 5 1 9 4 9 1 10 5 6 am 11 6 7 2 12 6 8 am 13 8 9 1 14 9 10 1 15 11 12 1 16 12 13 1 @MOLECULE FDBF02528_H_4 14 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 0.9740 -1.1800 C.3 1 UNK 0.1165 2 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.1769 3 C1 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0587 4 C2 -1.1380 1.1740 0.1280 C.3 1 UNK 0.1011 5 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2879 6 C3 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3041 7 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2526 8 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.2616 9 C4 0.3610 1.4060 0.3350 C.3 1 UNK 0.1055 10 C5 0.5900 2.8770 0.6030 C.3 1 UNK 0.0697 11 C6 -2.9830 2.9500 0.2580 C.3 1 UNK 0.0126 12 C7 -2.4450 3.7870 1.4060 C.3 1 UNK 0.0117 13 C8 -1.4270 4.7250 0.7800 C.3 1 UNK 0.0482 14 H -2.0650 -0.5170 -1.0300 H 1 UNK 0.1510 @BOND 1 1 8 1 2 2 3 1 3 2 10 1 4 2 13 1 5 3 4 1 6 3 11 1 7 4 5 1 8 4 9 1 9 5 6 am 10 5 14 1 11 6 7 2 12 6 8 am 13 8 9 1 14 9 10 1 15 11 12 1 16 12 13 1 @MOLECULE FDBF02528_H_5 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 0.9740 -1.1800 C.3 1 UNK 0.0690 2 C1 -2.3540 -0.6990 -1.0990 C.3 1 UNK 0.1165 3 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.1769 4 C2 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0589 5 C3 -1.1380 1.1740 0.1280 C.3 1 UNK 0.1049 6 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2615 7 C4 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3070 8 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2524 9 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.2671 10 C5 0.3610 1.4060 0.3350 C.3 1 UNK 0.1054 11 C6 0.5900 2.8770 0.6030 C.3 1 UNK 0.0697 12 C7 -2.9830 2.9500 0.2580 C.3 1 UNK 0.0126 13 C8 -2.4450 3.7870 1.4060 C.3 1 UNK 0.0117 14 C9 -1.4270 4.7250 0.7800 C.3 1 UNK 0.0482 15 H 2.9860 0.3140 -0.5520 H 1 UNK 0.0539 @BOND 1 1 9 1 2 1 15 1 3 2 6 1 4 3 4 1 5 3 11 1 6 3 14 1 7 4 5 1 8 4 12 1 9 5 6 1 10 5 10 1 11 6 7 am 12 7 8 2 13 7 9 am 14 9 10 1 15 10 11 1 16 12 13 1 17 13 14 1 @MOLECULE FDBF02528_H_6 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 0.9740 -1.1800 C.3 1 UNK 0.1165 2 C1 -2.3540 -0.6990 -1.0990 C.3 1 UNK 0.0690 3 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.1769 4 C2 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0589 5 C3 -1.1380 1.1740 0.1280 C.3 1 UNK 0.1046 6 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2672 7 C4 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3070 8 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2524 9 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.2614 10 C5 0.3610 1.4060 0.3350 C.3 1 UNK 0.1058 11 C6 0.5900 2.8770 0.6030 C.3 1 UNK 0.0697 12 C7 -2.9830 2.9500 0.2580 C.3 1 UNK 0.0126 13 C8 -2.4450 3.7870 1.4060 C.3 1 UNK 0.0117 14 C9 -1.4270 4.7250 0.7800 C.3 1 UNK 0.0482 15 H -2.3990 -1.6310 -0.5170 H 1 UNK 0.0539 @BOND 1 1 9 1 2 2 6 1 3 2 15 1 4 3 4 1 5 3 11 1 6 3 14 1 7 4 5 1 8 4 12 1 9 5 6 1 10 5 10 1 11 6 7 am 12 7 8 2 13 7 9 am 14 9 10 1 15 10 11 1 16 12 13 1 17 13 14 1 @MOLECULE FDBF02532_H_1 20 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4150 -1.9750 -0.3030 C.ar 1 UNK -0.0023 2 C1 -1.8650 -3.1360 -0.8280 C.ar 1 UNK -0.0026 3 C2 -1.9220 -4.3180 -0.0900 C.ar 1 UNK -0.0003 4 C3 -2.5300 -4.3280 1.1650 C.ar 1 UNK -0.0000 5 C4 -3.0800 -3.1550 1.6830 C.ar 1 UNK -0.0003 6 C5 -3.0220 -1.9730 0.9450 C.ar 1 UNK -0.0026 7 C6 -2.3540 -0.6990 -1.0990 C.3 1 UNK 0.1217 8 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.1769 9 C7 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0589 10 C8 -1.1380 1.1740 0.1280 C.3 1 UNK 0.1050 11 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2593 12 C9 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3043 13 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2526 14 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.2879 15 C10 0.3610 1.4060 0.3350 C.3 1 UNK 0.1020 16 C11 0.5900 2.8770 0.6030 C.3 1 UNK 0.0694 17 C12 -2.9830 2.9500 0.2580 C.3 1 UNK 0.0126 18 C13 -2.4450 3.7870 1.4060 C.3 1 UNK 0.0117 19 C14 -1.4270 4.7250 0.7800 C.3 1 UNK 0.0482 20 H 2.0310 0.9440 -1.1060 H 1 UNK 0.1510 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 8 9 1 10 8 16 1 11 8 19 1 12 9 10 1 13 9 17 1 14 10 11 1 15 10 15 1 16 11 12 am 17 12 13 2 18 12 14 am 19 14 20 1 20 14 15 1 21 15 16 1 22 17 18 1 23 18 19 1 @MOLECULE FDBF02532_H_2 20 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 0.9740 -1.1800 C.3 1 UNK 0.1217 2 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.1769 3 C1 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0587 4 C2 -1.1380 1.1740 0.1280 C.3 1 UNK 0.1011 5 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2879 6 C3 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3043 7 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2526 8 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.2593 9 C4 0.3610 1.4060 0.3350 C.3 1 UNK 0.1058 10 C5 0.5900 2.8770 0.6030 C.3 1 UNK 0.0697 11 C6 -2.9830 2.9500 0.2580 C.3 1 UNK 0.0126 12 C7 -2.4450 3.7870 1.4060 C.3 1 UNK 0.0117 13 C8 -1.4270 4.7250 0.7800 C.3 1 UNK 0.0482 14 C9 3.2130 0.0700 -0.3210 C.ar 1 UNK -0.0023 15 C10 3.7010 0.5390 0.8910 C.ar 1 UNK -0.0026 16 C11 4.4830 -0.2980 1.6870 C.ar 1 UNK -0.0003 17 C12 4.7690 -1.5960 1.2620 C.ar 1 UNK -0.0000 18 C13 4.2740 -2.0560 0.0420 C.ar 1 UNK -0.0003 19 C14 3.4920 -1.2190 -0.7530 C.ar 1 UNK -0.0026 20 H -2.0650 -0.5170 -1.0300 H 1 UNK 0.1510 @BOND 1 1 8 1 2 1 14 1 3 2 3 1 4 2 10 1 5 2 13 1 6 3 4 1 7 3 11 1 8 4 5 1 9 4 9 1 10 5 6 am 11 5 20 1 12 6 7 2 13 6 8 am 14 8 9 1 15 9 10 1 16 11 12 1 17 12 13 1 18 14 19 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar 23 18 19 ar @MOLECULE FDBF02532_H_3 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4150 -1.9750 -0.3030 C.ar 1 UNK -0.0023 2 C1 -1.8650 -3.1360 -0.8280 C.ar 1 UNK -0.0026 3 C2 -1.9220 -4.3180 -0.0900 C.ar 1 UNK -0.0003 4 C3 -2.5300 -4.3280 1.1650 C.ar 1 UNK -0.0000 5 C4 -3.0800 -3.1550 1.6830 C.ar 1 UNK -0.0003 6 C5 -3.0220 -1.9730 0.9450 C.ar 1 UNK -0.0026 7 C6 2.3700 0.9740 -1.1800 C.3 1 UNK 0.0690 8 C7 -2.3540 -0.6990 -1.0990 C.3 1 UNK 0.1217 9 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.1769 10 C8 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0589 11 C9 -1.1380 1.1740 0.1280 C.3 1 UNK 0.1052 12 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2591 13 C10 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3072 14 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2523 15 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.2671 16 C11 0.3610 1.4060 0.3350 C.3 1 UNK 0.1054 17 C12 0.5900 2.8770 0.6030 C.3 1 UNK 0.0697 18 C13 -2.9830 2.9500 0.2580 C.3 1 UNK 0.0126 19 C14 -2.4450 3.7870 1.4060 C.3 1 UNK 0.0117 20 C15 -1.4270 4.7250 0.7800 C.3 1 UNK 0.0482 21 H 2.9860 0.3140 -0.5520 H 1 UNK 0.0539 @BOND 1 1 8 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 15 1 9 7 21 1 10 8 12 1 11 9 10 1 12 9 17 1 13 9 20 1 14 10 11 1 15 10 18 1 16 11 12 1 17 11 16 1 18 12 13 am 19 13 14 2 20 13 15 am 21 15 16 1 22 16 17 1 23 18 19 1 24 19 20 1 @MOLECULE FDBF02532_H_4 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 0.9740 -1.1800 C.3 1 UNK 0.1217 2 C1 -2.3540 -0.6990 -1.0990 C.3 1 UNK 0.0690 3 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.1769 4 C2 -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0589 5 C3 -1.1380 1.1740 0.1280 C.3 1 UNK 0.1046 6 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2672 7 C4 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3072 8 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2523 9 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.2591 10 C5 0.3610 1.4060 0.3350 C.3 1 UNK 0.1060 11 C6 0.5900 2.8770 0.6030 C.3 1 UNK 0.0697 12 C7 -2.9830 2.9500 0.2580 C.3 1 UNK 0.0126 13 C8 -2.4450 3.7870 1.4060 C.3 1 UNK 0.0117 14 C9 -1.4270 4.7250 0.7800 C.3 1 UNK 0.0482 15 C10 3.2130 0.0700 -0.3210 C.ar 1 UNK -0.0023 16 C11 3.7010 0.5390 0.8910 C.ar 1 UNK -0.0026 17 C12 4.4830 -0.2980 1.6870 C.ar 1 UNK -0.0003 18 C13 4.7690 -1.5960 1.2620 C.ar 1 UNK -0.0000 19 C14 4.2740 -2.0560 0.0420 C.ar 1 UNK -0.0003 20 C15 3.4920 -1.2190 -0.7530 C.ar 1 UNK -0.0026 21 H -2.3990 -1.6310 -0.5170 H 1 UNK 0.0539 @BOND 1 1 9 1 2 1 15 1 3 2 6 1 4 2 21 1 5 3 4 1 6 3 11 1 7 3 14 1 8 4 5 1 9 4 12 1 10 5 6 1 11 5 10 1 12 6 7 am 13 7 8 2 14 7 9 am 15 9 10 1 16 10 11 1 17 12 13 1 18 13 14 1 19 15 20 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar @MOLECULE FDBF02533_H_1 13 15 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.5200 3.7930 -0.5080 S.3 1 UNK -0.1769 2 C -1.7690 2.4280 -0.5100 C.3 1 UNK 0.0587 3 C1 -1.1380 1.1740 0.1280 C.3 1 UNK 0.1030 4 N -1.1540 0.0580 -0.8120 N.am 1 UNK -0.2867 5 C2 0.0780 -0.0630 -1.4900 C.2 1 UNK 0.3201 6 O 0.3330 -0.8170 -2.4210 O.2 1 UNK -0.2510 7 N1 0.9600 0.8510 -0.8710 N.am 1 UNK -0.1878 8 C3 0.3610 1.4060 0.3350 C.3 1 UNK 0.1255 9 C4 0.5900 2.8770 0.6030 C.3 1 UNK 0.0715 10 C5 -2.9830 2.9500 0.2580 C.3 1 UNK 0.0126 11 C6 -2.4450 3.7870 1.4060 C.3 1 UNK 0.0117 12 C7 -1.4270 4.7250 0.7800 C.3 1 UNK 0.0482 13 H -2.0650 -0.5170 -1.0300 H 1 UNK 0.1510 @BOND 1 1 2 1 2 1 9 1 3 1 12 1 4 2 3 1 5 2 10 1 6 3 4 1 7 3 8 1 8 4 5 am 9 4 13 1 10 5 6 2 11 5 7 am 12 7 8 1 13 8 9 1 14 10 11 1 15 11 12 1 @MOLECULE FDBF02534_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.1730 -9.1440 0.1320 C.3 1 UNK 0.1051 2 C1 16.0030 -10.0060 -0.1320 C.2 1 UNK 0.1762 3 C2 14.6150 -9.4090 -0.1390 C.ar 1 UNK 0.0380 4 C3 14.4610 -8.0420 0.1050 C.ar 1 UNK 0.0446 5 C4 15.6880 -7.2010 0.3700 C.2 1 UNK 0.2301 6 C5 17.0190 -7.8350 0.3650 C.2 1 UNK 0.2145 7 O 18.0390 -7.1130 0.5890 O.2 1 UNK -0.2878 8 O1 15.5770 -6.0050 0.5860 O.2 1 UNK -0.2835 9 C6 13.1850 -7.4710 0.1030 C.ar 1 UNK 0.0034 10 C7 12.0650 -8.2670 -0.1440 C.ar 1 UNK 0.0001 11 C8 12.2190 -9.6340 -0.3890 C.ar 1 UNK 0.0001 12 C9 13.4940 -10.2060 -0.3860 C.ar 1 UNK 0.0029 13 O2 16.1530 -11.1990 -0.3440 O.2 1 UNK -0.2912 14 H 18.1830 -9.5800 0.1360 H 1 UNK 0.0475 @BOND 1 1 2 1 2 1 14 1 3 1 6 1 4 2 13 2 5 2 3 1 6 3 12 ar 7 3 4 ar 8 4 9 ar 9 4 5 1 10 5 6 1 11 5 8 2 12 6 7 2 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF02535_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2350 0.4790 1.0670 C.3 1 UNK 0.0385 2 O -4.5060 -1.7410 0.5250 O.2 1 UNK -0.4581 3 C1 -4.1960 -0.4180 0.5400 C.ar 1 UNK 0.1186 4 C2 -2.9310 -0.2080 0.0410 C.ar 1 UNK 0.0356 5 C3 -2.4210 -1.4870 -0.3070 C.ar 1 UNK 0.0372 6 C4 -3.4260 -2.3940 0.0100 C.ar 1 UNK 0.1448 7 C5 -3.3250 -3.7710 -0.1790 C.ar 1 UNK 0.0375 8 C6 -2.1240 -4.2370 -0.7240 C.ar 1 UNK 0.0031 9 C7 -1.0900 -3.3580 -1.0560 C.ar 1 UNK 0.0002 10 C8 -1.2220 -1.9770 -0.8540 C.ar 1 UNK 0.0031 11 H -5.9220 0.8410 0.2870 H 1 UNK 0.0394 @BOND 1 1 11 1 2 1 3 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02535_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2350 0.4790 1.0670 C.3 1 UNK 0.0718 2 O -4.5060 -1.7410 0.5250 O.2 1 UNK -0.4584 3 C1 -4.1960 -0.4180 0.5400 C.ar 1 UNK 0.1155 4 C2 -2.9310 -0.2080 0.0410 C.ar 1 UNK -0.0116 5 C3 -2.4210 -1.4870 -0.3070 C.ar 1 UNK 0.0294 6 C4 -3.4260 -2.3940 0.0100 C.ar 1 UNK 0.1442 7 C5 -3.3250 -3.7710 -0.1790 C.ar 1 UNK 0.0375 8 C6 -2.1240 -4.2370 -0.7240 C.ar 1 UNK 0.0031 9 C7 -1.0900 -3.3580 -1.0560 C.ar 1 UNK 0.0002 10 C8 -1.2220 -1.9770 -0.8540 C.ar 1 UNK 0.0025 11 H -2.4420 0.7730 -0.0550 H 1 UNK 0.0658 @BOND 1 1 3 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 11 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02535_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4578 2 C 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1233 3 C1 4.6570 -2.3810 -0.6820 C.ar 1 UNK 0.0360 4 C2 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0366 5 C3 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1448 6 C4 2.0360 -4.7480 -0.3310 C.ar 1 UNK 0.0369 7 C5 0.9240 -3.9640 -0.0040 C.ar 1 UNK -0.0052 8 C6 1.0150 -2.5700 0.1130 C.ar 1 UNK -0.0449 9 C7 2.2390 -1.9250 -0.0970 C.ar 1 UNK -0.0052 10 C8 6.7320 -3.7450 -1.4190 C.3 1 UNK 0.0725 11 H 0.1330 -1.9640 0.3690 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 5 ar 3 2 10 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 11 1 @MOLECULE FDBF02536_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5060 -1.7410 0.5250 O.2 1 UNK -0.4615 2 C -4.1960 -0.4180 0.5400 C.ar 1 UNK 0.1041 3 C1 -2.9310 -0.2080 0.0410 C.ar 1 UNK 0.0716 4 C2 -2.4210 -1.4870 -0.3070 C.ar 1 UNK 0.0400 5 C3 -3.4260 -2.3940 0.0100 C.ar 1 UNK 0.1445 6 C4 -3.3250 -3.7710 -0.1790 C.ar 1 UNK 0.0375 7 C5 -2.1240 -4.2370 -0.7240 C.ar 1 UNK 0.0031 8 C6 -1.0900 -3.3580 -1.0560 C.ar 1 UNK 0.0002 9 C7 -1.2220 -1.9770 -0.8540 C.ar 1 UNK 0.0032 10 O1 -2.9150 2.1300 -0.2900 O.2 1 UNK -0.2831 11 C8 -2.2940 1.0710 -0.0850 C.2 1 UNK 0.2367 12 H -4.9730 0.2530 0.9340 H 1 UNK 0.1037 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 3 11 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 2 @MOLECULE FDBF02536_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5060 -1.7410 0.5250 O.2 1 UNK -0.4503 2 C -4.1960 -0.4180 0.5400 C.ar 1 UNK 0.1821 3 C1 -2.9310 -0.2080 0.0410 C.ar 1 UNK 0.0713 4 C2 -2.4210 -1.4870 -0.3070 C.ar 1 UNK 0.0401 5 C3 -3.4260 -2.3940 0.0100 C.ar 1 UNK 0.1455 6 C4 -3.3250 -3.7710 -0.1790 C.ar 1 UNK 0.0375 7 C5 -2.1240 -4.2370 -0.7240 C.ar 1 UNK 0.0031 8 C6 -1.0900 -3.3580 -1.0560 C.ar 1 UNK 0.0002 9 C7 -1.2220 -1.9770 -0.8540 C.ar 1 UNK 0.0032 10 O1 -2.9150 2.1300 -0.2900 O.2 1 UNK -0.2956 11 C8 -2.2940 1.0710 -0.0850 C.2 1 UNK 0.1545 12 H -1.2010 1.1700 -0.0120 H 1 UNK 0.1083 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 11 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 2 13 11 12 1 @MOLECULE FDBF02536_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4503 2 C 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1828 3 C1 4.6570 -2.3810 -0.6820 C.ar 1 UNK 0.0827 4 C2 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0402 5 C3 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1455 6 C4 2.0360 -4.7480 -0.3310 C.ar 1 UNK 0.0369 7 C5 0.9240 -3.9640 -0.0040 C.ar 1 UNK -0.0052 8 C6 1.0150 -2.5700 0.1130 C.ar 1 UNK -0.0449 9 C7 2.2390 -1.9250 -0.0970 C.ar 1 UNK -0.0051 10 O1 4.4780 -0.0440 -0.8590 O.2 1 UNK -0.2830 11 C8 5.2280 -0.9810 -0.6400 C.2 1 UNK 0.2374 12 H 0.1330 -1.9640 0.3690 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 12 1 13 10 11 2 @MOLECULE FDBF02537_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5060 -1.7410 0.5250 O.2 1 UNK -0.4616 2 C -4.1960 -0.4180 0.5400 C.ar 1 UNK 0.1010 3 C1 -2.9310 -0.2080 0.0410 C.ar 1 UNK 0.0318 4 C2 -2.4210 -1.4870 -0.3070 C.ar 1 UNK 0.0369 5 C3 -3.4260 -2.3940 0.0100 C.ar 1 UNK 0.1444 6 C4 -3.3250 -3.7710 -0.1790 C.ar 1 UNK 0.0375 7 C5 -2.1240 -4.2370 -0.7240 C.ar 1 UNK 0.0031 8 C6 -1.0900 -3.3580 -1.0560 C.ar 1 UNK 0.0002 9 C7 -1.2220 -1.9770 -0.8540 C.ar 1 UNK 0.0031 10 H -4.9730 0.2530 0.9340 H 1 UNK 0.1036 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02537_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5060 -1.7410 0.5250 O.2 1 UNK -0.4511 2 C -4.1960 -0.4180 0.5400 C.ar 1 UNK 0.1712 3 C1 -2.9310 -0.2080 0.0410 C.ar 1 UNK -0.0044 4 C2 -2.4210 -1.4870 -0.3070 C.ar 1 UNK 0.0298 5 C3 -3.4260 -2.3940 0.0100 C.ar 1 UNK 0.1448 6 C4 -3.3250 -3.7710 -0.1790 C.ar 1 UNK 0.0375 7 C5 -2.1240 -4.2370 -0.7240 C.ar 1 UNK 0.0031 8 C6 -1.0900 -3.3580 -1.0560 C.ar 1 UNK 0.0002 9 C7 -1.2220 -1.9770 -0.8540 C.ar 1 UNK 0.0025 10 H -2.4420 0.7730 -0.0550 H 1 UNK 0.0663 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02537_H_3 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4504 2 C 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1796 3 C1 4.6570 -2.3810 -0.6820 C.ar 1 UNK 0.0437 4 C2 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0371 5 C3 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1454 6 C4 2.0360 -4.7480 -0.3310 C.ar 1 UNK 0.0369 7 C5 0.9240 -3.9640 -0.0040 C.ar 1 UNK -0.0052 8 C6 1.0150 -2.5700 0.1130 C.ar 1 UNK -0.0449 9 C7 2.2390 -1.9250 -0.0970 C.ar 1 UNK -0.0052 10 H 0.1330 -1.9640 0.3690 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 10 1 @MOLECULE FDBF02539_H_1 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5820 0.2540 -0.4290 N.3 1 UNK -0.2975 2 C 3.7290 1.1590 -0.5290 C.3 1 UNK 0.0686 3 C1 4.9400 0.2240 -0.4600 C.3 1 UNK 0.0171 4 C2 4.4100 -1.1380 -0.9560 C.3 1 UNK 0.0171 5 C3 4.6420 -2.1200 0.2000 C.3 1 UNK 0.0014 6 C4 4.7240 -1.2610 1.4500 C.3 1 UNK 0.0001 7 C5 5.4570 -0.0220 0.9620 C.3 1 UNK 0.0014 8 C6 2.9340 -0.8880 -1.2740 C.3 1 UNK 0.0686 9 H 1.6540 0.7380 -0.7680 H 1 UNK 0.1232 @BOND 1 1 8 1 2 1 9 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 8 1 8 4 5 1 9 5 6 1 10 6 7 1 @MOLECULE FDBF02540_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 9.0840 4.6420 -3.0690 Cl 1 UNK -0.0825 2 C 8.9800 5.7780 -1.7410 C.ar 1 UNK 0.0550 3 C1 9.1100 5.3400 -0.4190 C.ar 1 UNK 0.0055 4 C2 9.0410 6.2610 0.6290 C.ar 1 UNK -0.0020 5 C3 8.8260 7.6150 0.3610 C.ar 1 UNK -0.0002 6 C4 8.6860 8.0510 -0.9580 C.ar 1 UNK 0.0008 7 C5 8.7650 7.1330 -2.0080 C.ar 1 UNK 0.0111 8 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2406 9 C6 9.3310 3.8590 -0.1120 C.3 1 UNK 0.1112 10 H 7.3640 3.2740 -0.5500 H 1 UNK 0.1417 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 10 1 10 8 9 1 @MOLECULE FDBF02540_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 9.0840 4.6420 -3.0690 Cl 1 UNK -0.0825 2 C 8.9800 5.7780 -1.7410 C.ar 1 UNK 0.0550 3 C1 9.1100 5.3400 -0.4190 C.ar 1 UNK 0.0055 4 C2 9.0410 6.2610 0.6290 C.ar 1 UNK -0.0020 5 C3 8.8260 7.6150 0.3610 C.ar 1 UNK -0.0002 6 C4 8.6860 8.0510 -0.9580 C.ar 1 UNK 0.0008 7 C5 8.7650 7.1330 -2.0080 C.ar 1 UNK 0.0111 8 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2406 9 C6 9.3310 3.8590 -0.1120 C.3 1 UNK 0.1112 10 H 7.6580 3.5780 1.1920 H 1 UNK 0.1417 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 10 1 @MOLECULE FDBF02541_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6870 2.8500 -0.4760 C.3 1 UNK 0.0901 2 O 5.5240 1.3950 1.8190 O.2 1 UNK -0.2633 3 C1 5.5470 0.7840 0.7620 C.2 1 UNK 0.3198 4 N 5.6180 1.4010 -0.4340 N.am 1 UNK -0.2024 5 C2 5.5020 -0.6870 0.7860 C.2 1 UNK 0.3202 6 O1 5.4540 -1.2600 1.8630 O.2 1 UNK -0.2633 7 N1 5.5130 -1.3450 -0.3900 N.am 1 UNK -0.1959 8 C3 5.4630 -2.7960 -0.3860 C.3 1 UNK 0.1390 9 H 6.7050 3.1800 -0.7290 H 1 UNK 0.0558 @BOND 1 1 9 1 2 1 4 1 3 2 3 2 4 3 4 am 5 3 5 1 6 5 7 am 7 5 6 2 8 7 8 1 @MOLECULE FDBF02545_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 9.0840 4.6420 -3.0690 Cl 1 UNK -0.0826 2 C 8.9800 5.7780 -1.7410 C.ar 1 UNK 0.0517 3 C1 9.1100 5.3400 -0.4190 C.ar 1 UNK -0.0326 4 C2 9.0410 6.2610 0.6290 C.ar 1 UNK -0.0055 5 C3 8.8260 7.6150 0.3610 C.ar 1 UNK -0.0003 6 C4 8.6860 8.0510 -0.9580 C.ar 1 UNK 0.0008 7 C5 8.7650 7.1330 -2.0080 C.ar 1 UNK 0.0110 8 C6 8.3720 1.7200 0.4090 C.3 1 UNK -0.0771 9 C7 9.5170 1.4010 1.3910 C.3 1 UNK -0.0249 10 N 8.0880 3.1610 0.2700 N.4 1 UNK 0.3882 11 C8 7.1160 3.3130 -0.8310 C.3 1 UNK -0.1002 12 C9 9.3310 3.8590 -0.1120 C.3 1 UNK -0.0491 13 H 7.6580 3.5780 1.1920 H 1 UNK -0.0793 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 10 1 10 8 9 1 11 10 11 1 12 10 12 1 13 10 13 1 @MOLECULE FDBF02545_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 9.0840 4.6420 -3.0690 Cl 1 UNK -0.0825 2 C 8.9800 5.7780 -1.7410 C.ar 1 UNK 0.0550 3 C1 9.1100 5.3400 -0.4190 C.ar 1 UNK 0.0044 4 C2 9.0410 6.2610 0.6290 C.ar 1 UNK -0.0021 5 C3 8.8260 7.6150 0.3610 C.ar 1 UNK -0.0002 6 C4 8.6860 8.0510 -0.9580 C.ar 1 UNK 0.0008 7 C5 8.7650 7.1330 -2.0080 C.ar 1 UNK 0.0111 8 C6 8.3720 1.7200 0.4090 C.3 1 UNK 0.0721 9 C7 9.5170 1.4010 1.3910 C.3 1 UNK 0.0188 10 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2729 11 C8 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0462 12 C9 9.3310 3.8590 -0.1120 C.3 1 UNK 0.0997 13 H 6.0980 2.9830 -0.5780 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 10 1 10 8 9 1 11 10 11 1 12 10 12 1 13 11 13 1 @MOLECULE FDBF02545_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8360 -3.8930 -0.1410 C.3 1 UNK 0.0997 2 C1 3.5990 -3.7070 1.5380 C.3 1 UNK 0.0721 3 C2 2.5610 -3.8220 2.6720 C.3 1 UNK 0.0188 4 Cl 2.2400 -4.7230 -3.0710 Cl 1 UNK -0.0825 5 C3 2.2970 -5.8340 -1.7180 C.ar 1 UNK 0.0550 6 C4 2.0960 -5.3750 -0.4130 C.ar 1 UNK 0.0044 7 C5 2.1290 -6.2760 0.6540 C.ar 1 UNK -0.0021 8 C6 2.3760 -7.6320 0.4220 C.ar 1 UNK -0.0002 9 C7 2.5870 -8.0880 -0.8810 C.ar 1 UNK 0.0008 10 C8 2.5450 -7.1900 -1.9500 C.ar 1 UNK 0.0111 11 N 3.0480 -3.1630 0.2800 N.3 1 UNK -0.2729 12 C9 4.0580 -3.2930 -0.7880 C.3 1 UNK 0.0462 13 H 5.0590 -2.9390 -0.5010 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 11 1 3 2 11 1 4 2 3 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 13 12 13 1 @MOLECULE FDBF02546_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6870 2.8500 -0.4760 C.3 1 UNK 0.1111 2 O 5.5240 1.3950 1.8190 O.2 1 UNK -0.2633 3 C1 5.5470 0.7840 0.7620 C.2 1 UNK 0.3201 4 N 5.6180 1.4010 -0.4340 N.am 1 UNK -0.1981 5 C2 5.5020 -0.6870 0.7860 C.2 1 UNK 0.3202 6 O1 5.4540 -1.2600 1.8630 O.2 1 UNK -0.2633 7 N1 5.5130 -1.3450 -0.3900 N.am 1 UNK -0.1959 8 C3 7.1160 3.3130 -0.8310 C.3 1 UNK -0.0029 9 C4 5.4630 -2.7960 -0.3860 C.3 1 UNK 0.1390 10 H 7.8400 3.2000 -0.0100 H 1 UNK 0.0330 @BOND 1 1 8 1 2 1 4 1 3 2 3 2 4 3 4 am 5 3 5 1 6 5 7 am 7 5 6 2 8 7 9 1 9 8 10 1 @MOLECULE FDBF02546_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6870 2.8500 -0.4760 C.3 1 UNK 0.1157 2 O 5.5240 1.3950 1.8190 O.2 1 UNK -0.2633 3 C1 5.5470 0.7840 0.7620 C.2 1 UNK 0.3201 4 N 5.6180 1.4010 -0.4340 N.am 1 UNK -0.1978 5 C2 5.5020 -0.6870 0.7860 C.2 1 UNK 0.3198 6 O1 5.4540 -1.2600 1.8630 O.2 1 UNK -0.2633 7 N1 5.5130 -1.3450 -0.3900 N.am 1 UNK -0.2024 8 C3 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0253 9 C4 5.4630 -2.7960 -0.3860 C.3 1 UNK 0.0901 10 H 4.4620 -3.1500 -0.6730 H 1 UNK 0.0558 @BOND 1 1 8 1 2 1 4 1 3 2 3 2 4 3 4 am 5 3 5 1 6 5 7 am 7 5 6 2 8 7 9 1 9 9 10 1 @MOLECULE FDBF02546_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0580 -3.2930 -0.7880 C.3 1 UNK -0.0029 2 C1 5.6870 2.8500 -0.4760 C.3 1 UNK 0.1157 3 O 5.5240 1.3950 1.8190 O.2 1 UNK -0.2633 4 C2 5.5470 0.7840 0.7620 C.2 1 UNK 0.3201 5 N 5.6180 1.4010 -0.4340 N.am 1 UNK -0.1978 6 C3 5.5020 -0.6870 0.7860 C.2 1 UNK 0.3201 7 O1 5.4540 -1.2600 1.8630 O.2 1 UNK -0.2633 8 N1 5.5130 -1.3450 -0.3900 N.am 1 UNK -0.1981 9 C4 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0253 10 C5 5.4630 -2.7960 -0.3860 C.3 1 UNK 0.1111 11 H 3.3050 -3.1960 0.0080 H 1 UNK 0.0330 @BOND 1 1 10 1 2 1 11 1 3 2 9 1 4 2 5 1 5 3 4 2 6 4 5 am 7 4 6 1 8 6 8 am 9 6 7 2 10 8 10 1 @MOLECULE FDBF02547_H_10 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3770 -1.7820 0.2230 C.3 1 UNK 0.0686 2 C1 -4.7400 -2.1920 0.6800 C.3 1 UNK 0.0185 3 N -3.2580 -0.3280 0.1420 N.3 1 UNK -0.2975 4 C2 -1.9000 0.0520 -0.2520 C.3 1 UNK 0.0686 5 C3 -1.5970 -0.5590 -1.6200 C.3 1 UNK 0.0185 6 H -3.9920 0.0800 -0.5690 H 1 UNK 0.1232 @BOND 1 1 3 1 2 1 2 1 3 3 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF02547_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3770 -1.7820 0.2230 C.3 1 UNK 0.0718 2 C1 -4.7400 -2.1920 0.6800 C.3 1 UNK 0.0187 3 C2 -4.2330 0.2140 -0.8030 C.3 1 UNK 0.0718 4 C3 -4.1280 1.7020 -0.9000 C.3 1 UNK 0.0187 5 N -3.2580 -0.3280 0.1420 N.3 1 UNK -0.2776 6 C4 -1.9000 0.0520 -0.2520 C.3 1 UNK 0.0353 7 C5 -1.5970 -0.5590 -1.6200 C.3 1 UNK 0.0127 8 H -1.1950 -0.2870 0.5210 H 1 UNK 0.0484 @BOND 1 1 5 1 2 1 2 1 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF02547_H_12 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3990 0.3120 -0.7530 C.3 1 UNK -0.0075 2 C1 -2.0100 1.7960 -0.6450 C.3 1 UNK 0.0842 3 C2 0.3260 1.2860 -0.8600 C.3 1 UNK 0.0887 4 C3 0.3740 1.8410 -2.2690 C.3 1 UNK 0.0203 5 N -0.6830 1.9640 -0.0650 N.3 1 UNK -0.2184 6 H -2.4480 -0.2310 0.2020 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 6 1 3 2 5 1 4 3 4 1 5 3 5 1 @MOLECULE FDBF02547_H_13 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3580 -0.0690 -1.9190 C.3 1 UNK 0.0510 2 C1 -2.0460 -0.5230 -3.1910 C.3 1 UNK 0.0142 3 N 0.0620 -0.3740 -1.9550 N.3 1 UNK -0.2237 4 C2 2.2210 -0.2860 -0.7410 C.3 1 UNK 0.0203 5 C3 0.7220 0.0530 -0.7270 C.3 1 UNK 0.0883 6 H -1.7770 -0.6030 -1.0540 H 1 UNK 0.0499 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 3 5 1 5 4 5 1 @MOLECULE FDBF02547_H_14 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0230 -0.1720 -0.6400 C.3 1 UNK -0.0736 2 C1 -6.0210 -1.4560 -1.4390 C.3 1 UNK -0.0244 3 C2 -4.8580 1.1310 1.1270 C.3 1 UNK -0.0736 4 C3 -4.7880 2.3420 0.2220 C.3 1 UNK -0.0244 5 N -4.7900 -0.1420 0.2720 N.4 1 UNK 0.3858 6 C4 -4.8620 -1.3530 1.2130 C.3 1 UNK -0.0962 7 C5 -3.5400 -0.1720 -0.5290 C.3 1 UNK -0.1004 8 H -2.6740 -0.1270 0.1460 H 1 UNK 0.0068 @BOND 1 1 2 1 2 1 5 1 3 3 4 1 4 3 5 1 5 5 7 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF02547_H_15 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK 0.0686 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK 0.0185 3 C2 8.3720 1.7200 0.4090 C.3 1 UNK 0.0686 4 C3 9.5170 1.4010 1.3910 C.3 1 UNK 0.0185 5 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2975 6 H 7.3640 3.2740 -0.5500 H 1 UNK 0.1232 @BOND 1 1 5 1 2 1 2 1 3 3 5 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF02547_H_16 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK 0.0686 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK 0.0185 3 C2 8.3720 1.7200 0.4090 C.3 1 UNK 0.0686 4 C3 9.5170 1.4010 1.3910 C.3 1 UNK 0.0185 5 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2975 6 H 9.0140 3.6810 -0.0140 H 1 UNK 0.1232 @BOND 1 1 5 1 2 1 2 1 3 3 5 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF02547_H_17 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5990 -3.7070 1.5380 C.3 1 UNK 0.0686 2 C1 2.5610 -3.8220 2.6720 C.3 1 UNK 0.0185 3 C2 2.7240 -1.7290 0.4050 C.3 1 UNK 0.0686 4 C3 1.5410 -1.4350 1.3500 C.3 1 UNK 0.0185 5 N 3.0480 -3.1630 0.2800 N.3 1 UNK -0.2975 6 H 2.1450 -3.7070 -0.0340 H 1 UNK 0.1232 @BOND 1 1 5 1 2 1 2 1 3 3 5 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF02547_H_18 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK -0.0775 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK -0.0250 3 C2 8.3720 1.7200 0.4090 C.3 1 UNK -0.0775 4 C3 9.5170 1.4010 1.3910 C.3 1 UNK -0.0250 5 N 8.0880 3.1610 0.2700 N.4 1 UNK 0.3855 6 C4 7.1160 3.3130 -0.8310 C.3 1 UNK -0.1007 7 H 9.0140 3.6810 -0.0140 H 1 UNK -0.0798 @BOND 1 1 5 1 2 1 2 1 3 3 5 1 4 3 4 1 5 5 6 1 6 5 7 1 @MOLECULE FDBF02547_H_19 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK 0.0719 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK 0.0187 3 C2 8.3720 1.7200 0.4090 C.3 1 UNK 0.0719 4 C3 9.5170 1.4010 1.3910 C.3 1 UNK 0.0187 5 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2766 6 C4 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0459 7 H 6.0980 2.9830 -0.5780 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 2 1 3 3 5 1 4 3 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF02547_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8890 1.7580 -0.6090 C.3 1 UNK 0.0510 2 C1 -2.1470 0.2510 -0.7620 C.3 1 UNK 0.0142 3 N -0.5740 2.0250 -0.0390 N.3 1 UNK -0.2237 4 C2 0.4790 1.4640 -0.8680 C.3 1 UNK 0.0883 5 C3 0.4580 2.0670 -2.2590 C.3 1 UNK 0.0203 6 H -2.6380 2.1950 0.0670 H 1 UNK 0.0499 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF02547_H_20 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6870 2.8500 -0.4760 C.3 1 UNK -0.0075 2 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2184 3 C1 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0842 4 C2 7.5100 3.7210 1.5090 C.3 1 UNK 0.0887 5 C3 8.5180 3.8220 2.6720 C.3 1 UNK 0.0203 6 H 5.6340 1.7520 -0.4440 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 6 1 3 2 3 1 4 2 4 1 5 4 5 1 @MOLECULE FDBF02547_H_21 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5990 -3.7070 1.5380 C.3 1 UNK -0.0775 2 C1 2.5610 -3.8220 2.6720 C.3 1 UNK -0.0250 3 C2 2.7240 -1.7290 0.4050 C.3 1 UNK -0.0775 4 C3 1.5410 -1.4350 1.3500 C.3 1 UNK -0.0250 5 N 3.0480 -3.1630 0.2800 N.4 1 UNK 0.3855 6 C4 4.0580 -3.2930 -0.7880 C.3 1 UNK -0.1007 7 H 2.1450 -3.7070 -0.0340 H 1 UNK -0.0798 @BOND 1 1 5 1 2 1 2 1 3 3 5 1 4 3 4 1 5 5 6 1 6 5 7 1 @MOLECULE FDBF02547_H_22 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5990 -3.7070 1.5380 C.3 1 UNK 0.0719 2 C1 2.5610 -3.8220 2.6720 C.3 1 UNK 0.0187 3 C2 1.8360 -3.8930 -0.1410 C.3 1 UNK 0.0459 4 C3 2.7240 -1.7290 0.4050 C.3 1 UNK 0.0719 5 C4 1.5410 -1.4350 1.3500 C.3 1 UNK 0.0187 6 N 3.0480 -3.1630 0.2800 N.3 1 UNK -0.2766 7 H 2.0230 -4.9600 -0.3370 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 2 1 3 3 7 1 4 3 6 1 5 4 6 1 6 4 5 1 @MOLECULE FDBF02547_H_23 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5990 -3.7070 1.5380 C.3 1 UNK -0.0775 2 C1 2.5610 -3.8220 2.6720 C.3 1 UNK -0.0250 3 C2 1.8360 -3.8930 -0.1410 C.3 1 UNK -0.1007 4 C3 2.7240 -1.7290 0.4050 C.3 1 UNK -0.0775 5 C4 1.5410 -1.4350 1.3500 C.3 1 UNK -0.0250 6 N 3.0480 -3.1630 0.2800 N.4 1 UNK 0.3855 7 H 3.8010 -3.2600 -0.5160 H 1 UNK -0.0798 @BOND 1 1 6 1 2 1 2 1 3 3 6 1 4 4 6 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF02547_H_24 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK -0.0736 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK -0.0244 3 C2 8.3720 1.7200 0.4090 C.3 1 UNK -0.0736 4 C3 9.5170 1.4010 1.3910 C.3 1 UNK -0.0244 5 N 8.0880 3.1610 0.2700 N.4 1 UNK 0.3858 6 C4 7.1160 3.3130 -0.8310 C.3 1 UNK -0.1004 7 C5 9.3310 3.8590 -0.1120 C.3 1 UNK -0.0962 8 H 6.0980 2.9830 -0.5780 H 1 UNK 0.0068 @BOND 1 1 5 1 2 1 2 1 3 3 5 1 4 3 4 1 5 5 6 1 6 5 7 1 7 6 8 1 @MOLECULE FDBF02547_H_25 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK -0.0736 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK -0.0244 3 C2 8.3720 1.7200 0.4090 C.3 1 UNK -0.0736 4 C3 9.5170 1.4010 1.3910 C.3 1 UNK -0.0244 5 N 8.0880 3.1610 0.2700 N.4 1 UNK 0.3858 6 C4 7.1160 3.3130 -0.8310 C.3 1 UNK -0.0962 7 C5 9.3310 3.8590 -0.1120 C.3 1 UNK -0.1004 8 H 9.1720 4.9250 -0.3330 H 1 UNK 0.0068 @BOND 1 1 5 1 2 1 2 1 3 3 5 1 4 3 4 1 5 5 6 1 6 5 7 1 7 7 8 1 @MOLECULE FDBF02547_H_26 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6870 2.8500 -0.4760 C.3 1 UNK -0.0090 2 C1 8.3720 1.7200 0.4090 C.3 1 UNK 0.0722 3 C2 9.5170 1.4010 1.3910 C.3 1 UNK 0.0188 4 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2718 5 C3 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0676 6 C4 9.3310 3.8590 -0.1120 C.3 1 UNK 0.0896 7 H 5.6340 1.7520 -0.4440 H 1 UNK 0.0327 @BOND 1 1 5 1 2 1 7 1 3 2 4 1 4 2 3 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02547_H_27 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK 0.0721 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK 0.0188 3 C2 5.6870 2.8500 -0.4760 C.3 1 UNK -0.0090 4 C3 8.3720 1.7200 0.4090 C.3 1 UNK 0.0721 5 C4 9.5170 1.4010 1.3910 C.3 1 UNK 0.0188 6 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2730 7 C5 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0675 8 H 5.6340 1.7520 -0.4440 H 1 UNK 0.0327 @BOND 1 1 6 1 2 1 2 1 3 3 7 1 4 3 8 1 5 4 6 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF02547_H_28 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.5100 3.7210 1.5090 C.3 1 UNK -0.0774 2 C1 8.5180 3.8220 2.6720 C.3 1 UNK -0.0250 3 C2 5.6870 2.8500 -0.4760 C.3 1 UNK -0.0250 4 C3 8.3720 1.7200 0.4090 C.3 1 UNK -0.0774 5 C4 9.5170 1.4010 1.3910 C.3 1 UNK -0.0250 6 N 8.0880 3.1610 0.2700 N.4 1 UNK 0.3869 7 C5 7.1160 3.3130 -0.8310 C.3 1 UNK -0.0774 8 H 9.0140 3.6810 -0.0140 H 1 UNK -0.0797 @BOND 1 1 6 1 2 1 2 1 3 3 7 1 4 4 6 1 5 4 5 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF02547_H_29 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0580 -3.2930 -0.7880 C.3 1 UNK -0.0774 2 C1 3.5990 -3.7070 1.5380 C.3 1 UNK -0.0774 3 C2 2.5610 -3.8220 2.6720 C.3 1 UNK -0.0250 4 C3 2.7240 -1.7290 0.4050 C.3 1 UNK -0.0774 5 C4 1.5410 -1.4350 1.3500 C.3 1 UNK -0.0250 6 N 3.0480 -3.1630 0.2800 N.4 1 UNK 0.3869 7 C5 5.4630 -2.7960 -0.3860 C.3 1 UNK -0.0250 8 H 2.1450 -3.7070 -0.0340 H 1 UNK -0.0797 @BOND 1 1 7 1 2 1 6 1 3 2 6 1 4 2 3 1 5 4 6 1 6 4 5 1 7 6 8 1 @MOLECULE FDBF02547_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0070 0.1410 0.7940 C.3 1 UNK -0.0090 2 C1 -2.9440 3.1140 -0.1220 C.3 1 UNK 0.0722 3 C2 -1.6380 2.6580 0.5090 C.3 1 UNK 0.0188 4 N -3.8290 1.9740 -0.3590 N.3 1 UNK -0.2718 5 C3 -4.8140 2.2980 -1.3910 C.3 1 UNK 0.0896 6 C4 -4.4980 1.5800 0.8800 C.3 1 UNK 0.0676 7 H -4.1830 -0.5700 0.6360 H 1 UNK 0.0327 @BOND 1 1 7 1 2 1 6 1 3 2 4 1 4 2 3 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02547_H_30 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8360 -3.8930 -0.1410 C.3 1 UNK -0.1003 2 C1 4.0580 -3.2930 -0.7880 C.3 1 UNK -0.0735 3 C2 3.5990 -3.7070 1.5380 C.3 1 UNK -0.0735 4 C3 2.5610 -3.8220 2.6720 C.3 1 UNK -0.0244 5 C4 2.7240 -1.7290 0.4050 C.3 1 UNK -0.0735 6 C5 1.5410 -1.4350 1.3500 C.3 1 UNK -0.0244 7 N 3.0480 -3.1630 0.2800 N.4 1 UNK 0.3872 8 C6 5.4630 -2.7960 -0.3860 C.3 1 UNK -0.0244 9 H 2.0230 -4.9600 -0.3370 H 1 UNK 0.0068 @BOND 1 1 9 1 2 1 7 1 3 2 8 1 4 2 7 1 5 3 7 1 6 3 4 1 7 5 7 1 8 5 6 1 @MOLECULE FDBF02547_H_31 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8360 -3.8930 -0.1410 C.3 1 UNK -0.0958 2 C1 4.0580 -3.2930 -0.7880 C.3 1 UNK -0.0777 3 C2 3.5990 -3.7070 1.5380 C.3 1 UNK -0.0732 4 C3 2.5610 -3.8220 2.6720 C.3 1 UNK -0.0244 5 C4 2.7240 -1.7290 0.4050 C.3 1 UNK -0.0732 6 C5 1.5410 -1.4350 1.3500 C.3 1 UNK -0.0244 7 N 3.0480 -3.1630 0.2800 N.4 1 UNK 0.3883 8 C6 5.4630 -2.7960 -0.3860 C.3 1 UNK -0.0488 9 H 5.5010 -1.6970 -0.3890 H 1 UNK 0.0291 @BOND 1 1 7 1 2 2 8 1 3 2 7 1 4 3 7 1 5 3 4 1 6 5 7 1 7 5 6 1 8 8 9 1 @MOLECULE FDBF02547_H_32 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.6340 1.7810 0.0490 C.3 1 UNK 0.0719 2 C1 10.4790 2.9380 0.6160 C.3 1 UNK 0.0187 3 C2 11.2550 0.0110 -0.3200 C.3 1 UNK 0.0719 4 C3 12.5840 0.6510 0.1250 C.3 1 UNK 0.0187 5 N 10.1550 0.4920 0.5310 N.3 1 UNK -0.2766 6 C4 9.0780 -0.5090 0.6130 C.3 1 UNK 0.0459 7 H 8.6280 -0.7000 -0.3730 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 2 1 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF02547_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5800 0.1650 1.2070 C.3 1 UNK -0.0736 2 C1 -4.2890 1.6290 1.4550 C.3 1 UNK -0.0244 3 C2 -4.6550 -1.6370 -0.5040 C.3 1 UNK -0.0736 4 C3 -4.4370 -1.9710 -1.9630 C.3 1 UNK -0.0244 5 N -4.2760 -0.1700 -0.2600 N.4 1 UNK 0.3858 6 C4 -5.1710 0.7080 -1.1450 C.3 1 UNK -0.0962 7 C5 -2.8420 0.0620 -0.5660 C.3 1 UNK -0.1004 8 H -2.2240 -0.5610 0.0960 H 1 UNK 0.0068 @BOND 1 1 5 1 2 1 2 1 3 3 4 1 4 3 5 1 5 5 6 1 6 5 7 1 7 7 8 1 @MOLECULE FDBF02547_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2120 4.5780 -0.8030 C.3 1 UNK -0.0075 2 C1 5.1890 1.7340 0.4640 C.3 1 UNK 0.0887 3 C2 6.2540 1.9570 -0.6250 C.3 1 UNK 0.0203 4 C3 4.0890 3.8600 0.2390 C.3 1 UNK 0.0842 5 N 3.9380 2.4050 0.0830 N.3 1 UNK -0.2184 6 H 2.7690 5.4800 -0.3550 H 1 UNK 0.0327 @BOND 1 1 6 1 2 1 4 1 3 2 3 1 4 2 5 1 5 4 5 1 @MOLECULE FDBF02547_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9040 1.3990 0.1310 C.3 1 UNK 0.0686 2 C1 4.0690 2.1160 0.7900 C.3 1 UNK 0.0185 3 N 3.0940 -0.0510 0.1540 N.3 1 UNK -0.2975 4 C2 4.3470 -0.4130 -0.5090 C.3 1 UNK 0.0686 5 C3 4.5920 -1.9110 -0.4400 C.3 1 UNK 0.0185 6 H 2.2450 -0.5590 -0.3260 H 1 UNK 0.1232 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF02547_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9040 1.3990 0.1310 C.3 1 UNK 0.0719 2 C1 4.0690 2.1160 0.7900 C.3 1 UNK 0.0187 3 C2 1.9650 -0.7260 -0.4840 C.3 1 UNK 0.0459 4 N 3.0940 -0.0510 0.1540 N.3 1 UNK -0.2766 5 C3 4.3470 -0.4130 -0.5090 C.3 1 UNK 0.0719 6 C4 4.5920 -1.9110 -0.4400 C.3 1 UNK 0.0187 7 H 1.0380 -0.4780 0.0550 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 2 1 3 3 7 1 4 3 4 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF02547_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.2670 2.0220 -0.2110 N.3 1 UNK -0.2975 2 C 2.7600 3.3990 -0.2770 C.3 1 UNK 0.0686 3 C1 1.8580 4.3430 0.5010 C.3 1 UNK 0.0185 4 C2 0.1930 0.6850 -0.2230 C.3 1 UNK 0.0185 5 C3 0.8960 1.9490 -0.7190 C.3 1 UNK 0.0686 6 H 2.9260 1.3470 -0.7770 H 1 UNK 0.1232 @BOND 1 1 6 1 2 1 5 1 3 1 2 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF02547_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7600 3.3990 -0.2770 C.3 1 UNK 0.0719 2 C1 1.8580 4.3430 0.5010 C.3 1 UNK 0.0187 3 C2 3.1410 1.1280 -0.9610 C.3 1 UNK 0.0719 4 N 2.2670 2.0220 -0.2110 N.3 1 UNK -0.2766 5 C3 4.3760 0.7740 -0.1330 C.3 1 UNK 0.0187 6 C4 0.8960 1.9490 -0.7190 C.3 1 UNK 0.0459 7 H 0.3900 1.0390 -0.3620 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 2 1 3 3 4 1 4 3 5 1 5 4 6 1 6 6 7 1 @MOLECULE FDBF02547_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7600 3.3990 -0.2770 C.3 1 UNK 0.0721 2 C1 1.8580 4.3430 0.5010 C.3 1 UNK 0.0188 3 C2 3.1410 1.1280 -0.9610 C.3 1 UNK 0.0721 4 N 2.2670 2.0220 -0.2110 N.3 1 UNK -0.2730 5 C3 0.1930 0.6850 -0.2230 C.3 1 UNK -0.0090 6 C4 4.3760 0.7740 -0.1330 C.3 1 UNK 0.0188 7 C5 0.8960 1.9490 -0.7190 C.3 1 UNK 0.0675 8 H 0.1340 0.6690 0.8750 H 1 UNK 0.0327 @BOND 1 1 4 1 2 1 2 1 3 3 4 1 4 3 6 1 5 4 7 1 6 5 7 1 7 5 8 1 @MOLECULE FDBF02548_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6590 0.4520 0.3140 C.ar 1 UNK 0.0771 2 C1 -4.0760 1.7680 0.4410 C.ar 1 UNK 0.0867 3 C2 -5.3390 2.1320 -0.0240 C.ar 1 UNK 0.0045 4 C3 -6.1700 1.1770 -0.6100 C.ar 1 UNK -0.0083 5 C4 -5.7360 -0.1430 -0.7320 C.ar 1 UNK -0.0438 6 C5 -4.4730 -0.5080 -0.2670 C.ar 1 UNK 0.0082 7 F -3.7850 4.0480 1.1010 F 1 UNK -0.1658 8 C6 -3.2070 2.8120 1.0630 C.3 1 UNK 0.4198 9 F1 -2.8660 2.5360 2.3550 F 1 UNK -0.1658 10 F2 -2.0290 2.9770 0.3970 F 1 UNK -0.1658 11 O -2.2970 -2.2330 0.2690 O.2 1 UNK -0.2629 12 C7 -1.8120 -1.2040 0.7270 C.2 1 UNK 0.3246 13 N -2.3800 0.0630 0.7780 N.am 1 UNK -0.1716 14 H -6.3910 -0.8960 -1.1940 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 14 1 9 5 6 ar 10 7 8 1 11 8 10 1 12 8 9 1 13 11 12 2 14 12 13 am @MOLECULE FDBF02548_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6590 0.4520 0.3140 C.ar 1 UNK 0.0770 2 C1 -4.0760 1.7680 0.4410 C.ar 1 UNK 0.0867 3 C2 -5.3390 2.1320 -0.0240 C.ar 1 UNK 0.0052 4 C3 -6.1700 1.1770 -0.6100 C.ar 1 UNK 0.0000 5 C4 -5.7360 -0.1430 -0.7320 C.ar 1 UNK 0.0013 6 C5 -4.4730 -0.5080 -0.2670 C.ar 1 UNK 0.0165 7 F -3.7850 4.0480 1.1010 F 1 UNK -0.1658 8 C6 -3.2070 2.8120 1.0630 C.3 1 UNK 0.4198 9 F1 -2.8660 2.5360 2.3550 F 1 UNK -0.1658 10 F2 -2.0290 2.9770 0.3970 F 1 UNK -0.1658 11 O -2.2970 -2.2330 0.2690 O.2 1 UNK -0.2774 12 C7 -1.8120 -1.2040 0.7270 C.2 1 UNK 0.2237 13 N -2.3800 0.0630 0.7780 N.am 1 UNK -0.1826 14 H -0.8030 -1.2040 1.1660 H 1 UNK 0.1273 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 8 9 1 12 11 12 2 13 12 13 am 14 12 14 1 @MOLECULE FDBF02549_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6590 0.4520 0.3140 C.ar 1 UNK 0.0660 2 C1 -4.0760 1.7680 0.4410 C.ar 1 UNK -0.0297 3 C2 -5.3390 2.1320 -0.0240 C.ar 1 UNK -0.0071 4 C3 -6.1700 1.1770 -0.6100 C.ar 1 UNK 0.0033 5 C4 -5.7360 -0.1430 -0.7320 C.ar 1 UNK 0.0727 6 C5 -4.4730 -0.5080 -0.2670 C.ar 1 UNK 0.0198 7 F -7.8290 -0.6660 -1.7660 F 1 UNK -0.1659 8 C6 -6.6250 -1.1650 -1.3580 C.3 1 UNK 0.4186 9 F1 -6.0870 -1.7490 -2.4690 F 1 UNK -0.1659 10 F2 -6.9220 -2.1930 -0.5110 F 1 UNK -0.1659 11 O -2.2970 -2.2330 0.2690 O.2 1 UNK -0.2629 12 C7 -1.8120 -1.2040 0.7270 C.2 1 UNK 0.3246 13 N -2.3800 0.0630 0.7780 N.am 1 UNK -0.1721 14 H -3.4370 2.5370 0.8990 H 1 UNK 0.0643 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 5 ar 8 5 8 1 9 5 6 ar 10 7 8 1 11 8 9 1 12 8 10 1 13 11 12 2 14 12 13 am @MOLECULE FDBF02549_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6590 0.4520 0.3140 C.ar 1 UNK 0.0730 2 C1 -4.0760 1.7680 0.4410 C.ar 1 UNK 0.0166 3 C2 -5.3390 2.1320 -0.0240 C.ar 1 UNK 0.0013 4 C3 -6.1700 1.1770 -0.6100 C.ar 1 UNK 0.0039 5 C4 -5.7360 -0.1430 -0.7320 C.ar 1 UNK 0.0727 6 C5 -4.4730 -0.5080 -0.2670 C.ar 1 UNK 0.0204 7 F -7.8290 -0.6660 -1.7660 F 1 UNK -0.1659 8 C6 -6.6250 -1.1650 -1.3580 C.3 1 UNK 0.4186 9 F1 -6.0870 -1.7490 -2.4690 F 1 UNK -0.1659 10 F2 -6.9220 -2.1930 -0.5110 F 1 UNK -0.1659 11 O -2.2970 -2.2330 0.2690 O.2 1 UNK -0.2774 12 C7 -1.8120 -1.2040 0.7270 C.2 1 UNK 0.2237 13 N -2.3800 0.0630 0.7780 N.am 1 UNK -0.1826 14 H -0.8030 -1.2040 1.1660 H 1 UNK 0.1273 @BOND 1 1 6 ar 2 1 2 ar 3 1 13 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 7 8 1 10 8 9 1 11 8 10 1 12 11 12 2 13 12 13 am 14 12 14 1 @MOLECULE FDBF02549_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK -0.0438 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK 0.0083 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK 0.0732 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK 0.0204 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK 0.0721 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK -0.0044 7 F 5.9010 -2.8450 -0.5270 F 1 UNK -0.1659 8 C6 4.5920 -3.2340 -0.5470 C.3 1 UNK 0.4186 9 F1 4.5230 -4.2960 0.3090 F 1 UNK -0.1659 10 F2 4.3830 -3.7530 -1.7920 F 1 UNK -0.1659 11 O -0.1060 -3.8750 0.7520 O.2 1 UNK -0.2629 12 C7 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.3246 13 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.1715 14 H 3.6020 1.1730 0.6180 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 5 8 1 9 5 6 ar 10 7 8 1 11 8 10 1 12 8 9 1 13 11 12 2 14 12 13 am @MOLECULE FDBF02549_H_4 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8560 -0.2010 1.1400 C.ar 1 UNK -0.0411 2 C1 4.6380 1.0890 0.6580 C.ar 1 UNK 0.0650 3 C2 3.3580 1.4770 0.2590 C.ar 1 UNK 0.0198 4 C3 2.2980 0.5740 0.3410 C.ar 1 UNK 0.0737 5 C4 2.5170 -0.7160 0.8230 C.ar 1 UNK 0.0160 6 C5 3.7960 -1.1040 1.2230 C.ar 1 UNK -0.0070 7 F 5.3750 3.2890 0.0730 F 1 UNK -0.1659 8 C6 5.7570 2.0730 0.5630 C.3 1 UNK 0.4181 9 F1 6.3500 2.3410 1.7630 F 1 UNK -0.1659 10 F2 6.7610 1.6460 -0.2560 F 1 UNK -0.1659 11 O -0.2750 -0.9630 0.3240 O.2 1 UNK -0.2629 12 C7 -0.1570 0.2000 -0.0450 C.2 1 UNK 0.3247 13 N 1.0190 0.9620 -0.0580 N.am 1 UNK -0.1715 14 H 5.8580 -0.5240 1.4600 H 1 UNK 0.0629 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 13 1 8 4 5 ar 9 5 6 ar 10 7 8 1 11 8 10 1 12 8 9 1 13 11 12 2 14 12 13 am @MOLECULE FDBF02550_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.9020 0.9320 -0.6540 S.O2 1 UNK -0.0120 2 O 3.7390 2.0190 -1.1260 O.2 1 UNK -0.1721 3 O1 1.7500 0.5030 -1.4270 O.2 1 UNK -0.1721 4 F 6.4010 -3.7220 0.1280 F 1 UNK -0.2042 5 C 5.6030 -2.6610 -0.0500 C.ar 1 UNK 0.1402 6 C1 4.2420 -2.8450 -0.2940 C.ar 1 UNK 0.0309 7 C2 3.4120 -1.7400 -0.4790 C.ar 1 UNK 0.0204 8 C3 3.9540 -0.4680 -0.4180 C.ar 1 UNK 0.1021 9 C4 5.3030 -0.2670 -0.1780 C.ar 1 UNK 0.0204 10 C5 6.1330 -1.3720 0.0080 C.ar 1 UNK 0.0309 11 H 2.5520 1.1730 0.3600 H 1 UNK 0.2153 @BOND 1 1 3 2 2 1 2 2 3 1 8 1 4 1 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02551_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9240 0.8330 0.1710 C.ar 1 UNK 0.0733 2 C1 -2.5750 -0.2160 0.7980 C.ar 1 UNK 0.0089 3 C2 -3.7950 -0.6630 0.2900 C.ar 1 UNK -0.0341 4 C3 -4.3460 -0.0540 -0.8380 C.ar 1 UNK 0.0608 5 C4 -3.6770 1.0010 -1.4580 C.ar 1 UNK 0.0110 6 C5 -2.4570 1.4480 -0.9500 C.ar 1 UNK 0.0173 7 N -6.6070 -0.8540 -1.8180 N.1 1 UNK -0.1908 8 C6 -5.5950 -0.4960 -1.3800 C.1 1 UNK 0.0998 9 O -0.1260 3.0260 -0.7790 O.2 1 UNK -0.2629 10 C7 0.1100 2.3170 0.1980 C.2 1 UNK 0.3247 11 N1 -0.6860 1.2870 0.6860 N.am 1 UNK -0.1715 12 H -4.3010 -1.4980 0.7970 H 1 UNK 0.0637 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 8 1 9 5 6 ar 10 7 8 3 11 9 10 2 12 10 11 am @MOLECULE FDBF02551_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9240 0.8330 0.1710 C.ar 1 UNK 0.0731 2 C1 -2.5750 -0.2160 0.7980 C.ar 1 UNK 0.0173 3 C2 -3.7950 -0.6630 0.2900 C.ar 1 UNK 0.0116 4 C3 -4.3460 -0.0540 -0.8380 C.ar 1 UNK 0.0685 5 C4 -3.6770 1.0010 -1.4580 C.ar 1 UNK 0.0116 6 C5 -2.4570 1.4480 -0.9500 C.ar 1 UNK 0.0173 7 N -6.6070 -0.8540 -1.8180 N.1 1 UNK -0.1908 8 C6 -5.5950 -0.4960 -1.3800 C.1 1 UNK 0.1004 9 O -0.1260 3.0260 -0.7790 O.2 1 UNK -0.2774 10 C7 0.1100 2.3170 0.1980 C.2 1 UNK 0.2237 11 N1 -0.6860 1.2870 0.6860 N.am 1 UNK -0.1826 12 H 1.0270 2.4650 0.7880 H 1 UNK 0.1273 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 7 8 3 10 9 10 2 11 10 11 am 12 10 12 1 @MOLECULE FDBF02552_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9240 0.8330 0.1710 C.ar 1 UNK -0.0451 2 C1 -2.5750 -0.2160 0.7980 C.ar 1 UNK -0.0038 3 C2 -3.7950 -0.6630 0.2900 C.ar 1 UNK 0.0804 4 C3 -4.3460 -0.0540 -0.8380 C.ar 1 UNK 0.0723 5 C4 -3.6770 1.0010 -1.4580 C.ar 1 UNK 0.0096 6 C5 -2.4570 1.4480 -0.9500 C.ar 1 UNK -0.0077 7 N -6.6070 -0.8540 -1.8180 N.1 1 UNK -0.1908 8 C6 -5.5950 -0.4960 -1.3800 C.1 1 UNK 0.1004 9 F -3.7860 -2.2510 2.0530 F 1 UNK -0.1658 10 C7 -4.4830 -1.7980 0.9790 C.3 1 UNK 0.4192 11 F1 -5.7150 -1.4580 1.4380 F 1 UNK -0.1658 12 F2 -4.6510 -2.8540 0.1440 F 1 UNK -0.1658 13 H -0.9620 1.1860 0.5710 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 13 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 4 8 1 9 5 6 ar 10 7 8 3 11 9 10 1 12 10 12 1 13 10 11 1 @MOLECULE FDBF02553_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3390 1.3190 0.9780 C.3 1 UNK 0.1821 2 O 2.0920 3.6430 0.4780 O.3 1 UNK -0.2281 3 C1 1.3940 2.5240 1.0240 C.3 1 UNK 0.1310 4 C2 1.0480 2.8680 2.4770 C.3 1 UNK 0.0304 5 S 2.9020 0.9320 -0.6540 S.O2 1 UNK 0.0108 6 O1 3.7390 2.0190 -1.1260 O.2 1 UNK -0.1686 7 O2 1.7500 0.5030 -1.4270 O.2 1 UNK -0.1686 8 F 6.4010 -3.7220 0.1280 F 1 UNK -0.2042 9 C3 5.6030 -2.6610 -0.0500 C.ar 1 UNK 0.1402 10 C4 4.2420 -2.8450 -0.2940 C.ar 1 UNK 0.0310 11 C5 3.4120 -1.7400 -0.4790 C.ar 1 UNK 0.0206 12 C6 3.9540 -0.4680 -0.4180 C.ar 1 UNK 0.1059 13 C7 5.3030 -0.2670 -0.1780 C.ar 1 UNK 0.0206 14 C8 6.1330 -1.3720 0.0080 C.ar 1 UNK 0.0310 15 H 0.4770 2.3760 0.4340 H 1 UNK 0.0658 @BOND 1 1 5 1 2 1 3 1 3 2 3 1 4 3 15 1 5 3 4 1 6 5 7 2 7 5 6 2 8 5 12 1 9 8 9 1 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar @MOLECULE FDBF02554_H_1 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9240 0.8330 0.1710 C.ar 1 UNK 0.0731 2 C1 -2.5750 -0.2160 0.7980 C.ar 1 UNK 0.0211 3 C2 -3.7950 -0.6630 0.2900 C.ar 1 UNK 0.0823 4 C3 -4.3460 -0.0540 -0.8380 C.ar 1 UNK 0.0724 5 C4 -3.6770 1.0010 -1.4580 C.ar 1 UNK 0.0116 6 C5 -2.4570 1.4480 -0.9500 C.ar 1 UNK 0.0173 7 N -6.6070 -0.8540 -1.8180 N.1 1 UNK -0.1908 8 C6 -5.5950 -0.4960 -1.3800 C.1 1 UNK 0.1004 9 O -0.1260 3.0260 -0.7790 O.2 1 UNK -0.2774 10 C7 0.1100 2.3170 0.1980 C.2 1 UNK 0.2237 11 N1 -0.6860 1.2870 0.6860 N.am 1 UNK -0.1826 12 F -3.7860 -2.2510 2.0530 F 1 UNK -0.1658 13 C8 -4.4830 -1.7980 0.9790 C.3 1 UNK 0.4192 14 F1 -5.7150 -1.4580 1.4380 F 1 UNK -0.1658 15 F2 -4.6510 -2.8540 0.1440 F 1 UNK -0.1658 16 H 1.0270 2.4650 0.7880 H 1 UNK 0.1273 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 4 8 1 9 5 6 ar 10 7 8 3 11 9 10 2 12 10 11 am 13 10 16 1 14 12 13 1 15 13 15 1 16 13 14 1 @MOLECULE FDBF02555_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4757 2 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2523 3 C -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0356 4 C1 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0219 5 C2 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1369 6 C3 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0572 7 C4 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1012 8 C5 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0351 9 C6 -5.8460 0.9660 -0.5680 C.3 1 UNK 0.0512 10 C7 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.2055 11 H 0.3220 -0.7930 0.5490 H 1 UNK 0.0834 @BOND 1 1 5 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 11 1 7 4 8 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 9 10 1 @MOLECULE FDBF02555_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4760 2 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2424 3 C -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0976 4 C1 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0312 5 C2 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1375 6 C3 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0572 7 C4 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1020 8 C5 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0359 9 C6 -5.8460 0.9660 -0.5680 C.3 1 UNK 0.0211 10 C7 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.2009 11 H -6.7290 1.2550 0.0210 H 1 UNK 0.0350 @BOND 1 1 5 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 9 10 1 11 9 11 1 @MOLECULE FDBF02556_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4757 2 C 0.6890 -0.6330 0.5660 C.3 1 UNK 0.0195 3 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2486 4 C1 -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0537 5 C2 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0254 6 C3 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1372 7 C4 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0572 8 C5 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1015 9 C6 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0354 10 C7 -5.8460 0.9660 -0.5680 C.3 1 UNK 0.0512 11 C8 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.2055 12 H 1.3060 -0.9410 -0.2910 H 1 UNK 0.0377 @BOND 1 1 6 1 2 1 11 1 3 2 12 1 4 2 4 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 9 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 10 11 1 @MOLECULE FDBF02556_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4760 2 C 0.6890 -0.6330 0.5660 C.3 1 UNK 0.0519 3 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2483 4 C1 -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0583 5 C2 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0257 6 C3 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1372 7 C4 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0572 8 C5 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1015 9 C6 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0355 10 C7 -5.8460 0.9660 -0.5680 C.3 1 UNK 0.0211 11 C8 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.2009 12 H -6.7290 1.2550 0.0210 H 1 UNK 0.0350 @BOND 1 1 6 1 2 1 11 1 3 2 4 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 10 11 1 12 10 12 1 @MOLECULE FDBF02557_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4757 2 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2523 3 C -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0356 4 C1 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0219 5 C2 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1369 6 C3 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0572 7 C4 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1012 8 C5 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0351 9 C6 -5.8460 0.9660 -0.5680 C.3 1 UNK 0.0473 10 C7 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.2054 11 C8 -7.0670 1.3660 0.2460 C.3 1 UNK 0.0040 12 H 0.3220 -0.7930 0.5490 H 1 UNK 0.0834 @BOND 1 1 5 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 12 1 7 4 8 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 9 10 1 12 9 11 1 @MOLECULE FDBF02557_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4757 2 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2424 3 C -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0976 4 C1 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0312 5 C2 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1376 6 C3 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0572 7 C4 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1020 8 C5 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0359 9 C6 -5.8460 0.9660 -0.5680 C.3 1 UNK 0.0428 10 C7 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.2051 11 C8 -7.0670 1.3660 0.2460 C.3 1 UNK -0.0226 12 H -7.5340 2.2590 -0.1960 H 1 UNK 0.0314 @BOND 1 1 5 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 9 10 1 11 9 11 1 12 11 12 1 @MOLECULE FDBF02558_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.3819 2 O1 -7.6700 2.5190 -0.3250 O.3 1 UNK -0.3510 3 C -8.8300 2.9120 0.3960 C.3 1 UNK 0.1741 4 C1 -5.8460 0.9660 -0.5680 C.3 1 UNK 0.0638 5 C2 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.1398 6 C3 -7.0670 1.3660 0.2460 C.3 1 UNK 0.1449 7 H -3.1610 -1.0460 -0.2880 H 1 UNK 0.2104 @BOND 1 1 7 1 2 1 5 1 3 2 6 1 4 2 3 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02559_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4757 2 C 0.6890 -0.6330 0.5660 C.3 1 UNK 0.0195 3 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2486 4 C1 -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0537 5 C2 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0254 6 C3 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1372 7 C4 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0572 8 C5 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1015 9 C6 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0354 10 C7 -5.8460 0.9660 -0.5680 C.3 1 UNK 0.0473 11 C8 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.2054 12 C9 -7.0670 1.3660 0.2460 C.3 1 UNK 0.0040 13 H 1.3060 -0.9410 -0.2910 H 1 UNK 0.0377 @BOND 1 1 6 1 2 1 11 1 3 2 13 1 4 2 4 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 9 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 10 11 1 13 10 12 1 @MOLECULE FDBF02559_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0110 -0.5600 -0.7900 O.3 1 UNK -0.4757 2 C 0.6890 -0.6330 0.5660 C.3 1 UNK 0.0519 3 N -0.8220 -2.4290 1.1120 N.ar 1 UNK -0.2483 4 C1 -0.6860 -1.2330 0.5040 C.ar 1 UNK 0.0583 5 C2 -1.7050 -0.5610 -0.1430 C.ar 1 UNK 0.0257 6 C3 -2.9590 -1.1620 -0.1690 C.ar 1 UNK 0.1372 7 C4 -3.1460 -2.3950 0.4450 C.ar 1 UNK 0.0572 8 C5 -2.0550 -2.9820 1.0670 C.ar 1 UNK 0.1015 9 C6 -1.4800 0.7590 -0.7980 C.3 1 UNK 0.0355 10 C7 -5.8460 0.9660 -0.5680 C.3 1 UNK 0.0428 11 C8 -5.1490 -0.2540 0.0130 C.3 1 UNK 0.2051 12 C9 -7.0670 1.3660 0.2460 C.3 1 UNK -0.0226 13 H -7.5340 2.2590 -0.1960 H 1 UNK 0.0314 @BOND 1 1 6 1 2 1 11 1 3 2 4 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 10 11 1 12 10 12 1 13 12 13 1 @MOLECULE FDBF02560_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8830 -3.5590 1.9100 C.3 1 UNK 0.2122 2 C1 -3.7890 -3.9780 3.3620 C.3 1 UNK 0.0514 3 O -1.7390 -1.3010 0.2360 O.3 1 UNK -0.4496 4 C2 -2.7900 -2.1670 0.3430 C.2 1 UNK 0.5085 5 O1 -2.8300 -2.6330 1.6230 O.3 1 UNK -0.4182 6 O2 -3.5620 -2.4690 -0.5570 O.2 1 UNK -0.2030 7 H -1.5920 -0.8470 -0.7550 H 1 UNK 0.2987 @BOND 1 1 5 1 2 1 2 1 3 3 7 1 4 3 4 1 5 4 6 2 6 4 5 1 @MOLECULE FDBF02561_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7410 -3.3390 -0.1070 C.3 1 UNK -0.0243 2 N 3.2430 -2.1890 -1.2150 N.2 1 UNK -0.2512 3 C1 4.5250 -2.0890 -1.3360 C.2 1 UNK 0.2001 4 N1 5.3740 -2.9480 -2.0000 N.pl3 1 UNK -0.1044 5 C2 1.0990 -3.3080 -1.5960 C.3 1 UNK 0.0218 6 C3 2.6040 -3.3520 -1.8350 C.3 1 UNK 0.1268 7 H -0.3490 -3.3490 0.0410 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 7 1 3 2 6 1 4 2 3 2 5 3 4 1 6 5 6 1 @MOLECULE FDBF02561_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2670 -2.2020 1.2080 N.2 1 UNK -0.2512 2 C -4.5470 -2.0860 1.3340 C.2 1 UNK 0.2001 3 N1 -5.4040 -2.9330 2.0030 N.pl3 1 UNK -0.1044 4 C1 -1.1340 -3.3440 1.5880 C.3 1 UNK 0.0260 5 C2 -2.6400 -3.3710 1.8260 C.3 1 UNK 0.1271 6 C3 0.7410 -3.3390 -0.1070 C.3 1 UNK -0.0263 7 C4 -0.7760 -3.3530 0.0990 C.3 1 UNK -0.0025 8 H 0.9980 -3.3160 -1.1760 H 1 UNK 0.0313 @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 4 7 1 5 4 5 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF02562_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7950 -0.6170 1.5430 O.3 1 UNK -0.2273 2 C 0.9780 -0.2090 0.1870 C.3 1 UNK 0.1351 3 N -3.4720 0.7470 -0.7370 N.ar 1 UNK -0.2426 4 C1 -2.1780 0.4400 -0.9800 C.ar 1 UNK 0.0946 5 C2 -1.5300 -0.6180 -0.3880 C.ar 1 UNK -0.0008 6 C3 -2.2150 -1.4200 0.5020 C.ar 1 UNK -0.0011 7 C4 -3.5470 -1.1350 0.7780 C.ar 1 UNK 0.0204 8 C5 -4.1250 -0.0500 0.1380 C.ar 1 UNK 0.0989 9 C6 -0.0830 -0.9000 -0.7080 C.3 1 UNK 0.0564 10 H 0.8720 0.8850 0.2280 H 1 UNK 0.0665 @BOND 1 1 2 1 2 2 9 1 3 2 10 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF02562_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.7090 1.5780 -1.1980 N.ar 1 UNK -0.2427 2 C -1.9160 0.4840 -1.2550 C.ar 1 UNK 0.0943 3 C1 -1.5850 -0.2330 -0.1470 C.ar 1 UNK -0.0073 4 C2 -2.0420 0.1190 1.0920 C.ar 1 UNK -0.0015 5 C3 -2.8600 1.2390 1.1910 C.ar 1 UNK 0.0203 6 C4 -3.1610 1.9280 0.0270 C.ar 1 UNK 0.0989 7 C5 -0.6780 -1.4640 -0.2900 C.3 1 UNK 0.0015 8 C6 -0.2840 -1.8270 -1.7390 C.3 1 UNK 0.0002 9 C7 -1.4700 -2.6810 0.2600 C.3 1 UNK 0.0002 10 H 0.2560 -1.3800 0.2850 H 1 UNK 0.0362 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 7 10 1 @MOLECULE FDBF02562_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.1090 -2.5560 0.2590 C.3 1 UNK 0.0279 2 C1 5.0820 -3.6490 0.5530 C.3 1 UNK 0.0051 3 N 4.4520 0.5300 -1.1300 N.ar 1 UNK -0.2525 4 C2 4.3700 1.2570 -0.0020 C.ar 1 UNK 0.0367 5 C3 4.8110 0.8530 1.2390 C.ar 1 UNK 0.0103 6 C4 5.3870 -0.4090 1.3310 C.ar 1 UNK -0.0018 7 C5 5.4960 -1.2020 0.1940 C.ar 1 UNK -0.0031 8 C6 5.0170 -0.6910 -1.0020 C.ar 1 UNK 0.0938 9 H 3.9090 2.2510 -0.1020 H 1 UNK 0.0836 @BOND 1 1 7 1 2 1 2 1 3 3 8 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02563_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7380 2.6210 -0.1400 C.3 1 UNK 0.0197 2 C1 6.1090 -2.5560 0.2590 C.3 1 UNK 0.0279 3 C2 5.0820 -3.6490 0.5530 C.3 1 UNK 0.0051 4 N 4.4520 0.5300 -1.1300 N.ar 1 UNK -0.2488 5 C3 4.3700 1.2570 -0.0020 C.ar 1 UNK 0.0547 6 C4 4.8110 0.8530 1.2390 C.ar 1 UNK 0.0141 7 C5 5.3870 -0.4090 1.3310 C.ar 1 UNK -0.0015 8 C6 5.4960 -1.2020 0.1940 C.ar 1 UNK -0.0030 9 C7 5.0170 -0.6910 -1.0020 C.ar 1 UNK 0.0941 10 H 2.6490 2.5950 0.0160 H 1 UNK 0.0377 @BOND 1 1 5 1 2 1 10 1 3 2 8 1 4 2 3 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02564_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7380 2.6210 -0.1400 C.3 1 UNK 0.0775 2 C1 2.2290 2.5850 0.0760 C.3 1 UNK 0.1435 3 O 1.6200 1.7560 -0.9120 O.3 1 UNK -0.3816 4 N 4.4520 0.5300 -1.1300 N.ar 1 UNK -0.2481 5 C2 4.3700 1.2570 -0.0020 C.ar 1 UNK 0.0615 6 C3 4.8110 0.8530 1.2390 C.ar 1 UNK 0.0148 7 C4 5.3870 -0.4090 1.3310 C.ar 1 UNK 0.0028 8 C5 5.4960 -1.2020 0.1940 C.ar 1 UNK 0.0207 9 C6 5.0170 -0.6910 -1.0020 C.ar 1 UNK 0.0984 10 H 0.6900 1.2400 -0.6290 H 1 UNK 0.2105 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02564_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7380 2.6210 -0.1400 C.3 1 UNK 0.0813 2 C1 2.2290 2.5850 0.0760 C.3 1 UNK 0.1884 3 O 1.6200 1.7560 -0.9120 O.3 1 UNK -0.2200 4 N 4.4520 0.5300 -1.1300 N.ar 1 UNK -0.2487 5 C2 4.3700 1.2570 -0.0020 C.ar 1 UNK 0.0616 6 C3 4.8110 0.8530 1.2390 C.ar 1 UNK 0.0142 7 C4 5.3870 -0.4090 1.3310 C.ar 1 UNK -0.0056 8 C5 5.4960 -1.2020 0.1940 C.ar 1 UNK -0.0259 9 C6 5.0170 -0.6910 -1.0020 C.ar 1 UNK 0.0901 10 H 5.9490 -2.2030 0.2420 H 1 UNK 0.0646 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 10 1 @MOLECULE FDBF02565_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7380 2.6210 -0.1400 C.3 1 UNK 0.0413 2 C1 6.1090 -2.5560 0.2590 C.3 1 UNK 0.0279 3 C2 5.0820 -3.6490 0.5530 C.3 1 UNK 0.0051 4 C3 2.2290 2.5850 0.0760 C.3 1 UNK -0.0201 5 N 4.4520 0.5300 -1.1300 N.ar 1 UNK -0.2485 6 C4 4.3700 1.2570 -0.0020 C.ar 1 UNK 0.0587 7 C5 4.8110 0.8530 1.2390 C.ar 1 UNK 0.0144 8 C6 5.3870 -0.4090 1.3310 C.ar 1 UNK -0.0015 9 C7 5.4960 -1.2020 0.1940 C.ar 1 UNK -0.0030 10 C8 5.0170 -0.6910 -1.0020 C.ar 1 UNK 0.0941 11 H 1.7590 1.9460 -0.6860 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 4 1 3 2 9 1 4 2 3 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02566_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7380 2.6210 -0.1400 C.3 1 UNK 0.0775 2 C1 6.1090 -2.5560 0.2590 C.3 1 UNK 0.0279 3 C2 5.0820 -3.6490 0.5530 C.3 1 UNK 0.0051 4 C3 2.2290 2.5850 0.0760 C.3 1 UNK 0.1435 5 O 1.6200 1.7560 -0.9120 O.3 1 UNK -0.3816 6 N 4.4520 0.5300 -1.1300 N.ar 1 UNK -0.2484 7 C4 4.3700 1.2570 -0.0020 C.ar 1 UNK 0.0615 8 C5 4.8110 0.8530 1.2390 C.ar 1 UNK 0.0145 9 C6 5.3870 -0.4090 1.3310 C.ar 1 UNK -0.0015 10 C7 5.4960 -1.2020 0.1940 C.ar 1 UNK -0.0030 11 C8 5.0170 -0.6910 -1.0020 C.ar 1 UNK 0.0941 12 H 0.6900 1.2400 -0.6290 H 1 UNK 0.2105 @BOND 1 1 7 1 2 1 4 1 3 2 10 1 4 2 3 1 5 4 5 1 6 5 12 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02567_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.3720 -0.1950 0.6320 Cl 1 UNK -0.0822 2 C 3.7470 0.1800 0.2090 C.ar 1 UNK 0.0577 3 C1 2.9060 0.7840 1.1440 C.ar 1 UNK 0.0119 4 C2 1.5890 1.0910 0.8010 C.ar 1 UNK 0.0067 5 C3 1.1170 0.7920 -0.4750 C.ar 1 UNK 0.0215 6 C4 1.9550 0.1890 -1.4100 C.ar 1 UNK 0.0067 7 C5 3.2720 -0.1180 -1.0670 C.ar 1 UNK 0.0119 8 S -0.5690 1.1840 -0.9140 S.3 1 UNK -0.1414 9 H -1.1290 0.5910 -0.1760 H 1 UNK 0.1071 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar 9 8 9 1 @MOLECULE FDBF02569_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4160 0.5050 -0.1360 C.3 1 UNK 0.1210 2 C1 -3.5930 2.7540 -0.2920 C.3 1 UNK 0.0730 3 C2 -3.3090 3.9640 0.5920 C.3 1 UNK 0.0188 4 C3 -2.5200 2.5960 -1.3650 C.3 1 UNK 0.0188 5 C4 -3.0690 -1.3430 1.0030 C.3 1 UNK 0.0082 6 O -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.2219 7 C5 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.1651 8 N -3.6620 1.5560 0.5340 N.3 1 UNK -0.2168 9 H -2.5560 -1.5810 0.0590 H 1 UNK 0.0339 @BOND 1 1 8 1 2 1 7 1 3 2 4 1 4 2 8 1 5 2 3 1 6 5 9 1 7 5 7 1 8 6 7 1 @MOLECULE FDBF02569_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8560 0.6580 0.9360 C.3 1 UNK 0.0596 2 C1 -4.9060 1.3810 0.0850 C.3 1 UNK 0.0174 3 C2 -2.7520 1.6360 1.3540 C.3 1 UNK 0.0174 4 C3 -4.5140 0.0470 2.1780 C.3 1 UNK 0.0174 5 N -3.2500 -0.4210 0.1490 N.3 1 UNK -0.2181 6 C4 -0.9260 -1.8110 -1.1270 C.3 1 UNK 0.0082 7 C5 -2.6030 0.1140 -1.0370 C.3 1 UNK 0.1210 8 O -1.3190 -0.3670 -3.0060 O.3 1 UNK -0.2219 9 C6 -1.9610 -0.9850 -1.8870 C.3 1 UNK 0.1651 10 H -0.1120 -1.1470 -0.8010 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 1 4 1 5 5 7 1 6 6 9 1 7 6 10 1 8 7 9 1 9 8 9 1 @MOLECULE FDBF02569_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1630 1.6640 0.7780 C.3 1 UNK 0.0596 2 C1 3.2590 2.0620 2.2540 C.3 1 UNK 0.0174 3 C2 4.4480 2.0610 0.0420 C.3 1 UNK 0.0174 4 C3 1.9520 2.3420 0.1260 C.3 1 UNK 0.0174 5 C4 2.9240 -0.2180 -0.6920 C.3 1 UNK 0.1210 6 C5 1.4950 -2.2680 -0.1620 C.3 1 UNK 0.0082 7 O 2.7600 -2.0790 -2.1970 O.3 1 UNK -0.2219 8 C6 2.7730 -1.7370 -0.8080 C.3 1 UNK 0.1651 9 N 3.0100 0.2180 0.6960 N.3 1 UNK -0.2181 10 H 0.6290 -1.7850 -0.6370 H 1 UNK 0.0339 @BOND 1 1 3 1 2 1 4 1 3 1 9 1 4 1 2 1 5 5 8 1 6 5 9 1 7 6 8 1 8 6 10 1 9 7 8 1 @MOLECULE FDBF02569_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4260 2.0650 -0.0260 C.3 1 UNK 0.0082 2 C1 3.2560 -1.8630 -0.7020 C.3 1 UNK 0.0730 3 C2 3.2870 -2.4290 -2.1190 C.3 1 UNK 0.0188 4 C3 2.1840 -2.5500 0.1390 C.3 1 UNK 0.0188 5 O 2.7840 2.1030 1.9560 O.3 1 UNK -0.2219 6 C4 2.7510 1.6410 0.6030 C.3 1 UNK 0.1651 7 C5 2.9580 0.1240 0.6110 C.3 1 UNK 0.1210 8 N 3.0010 -0.4290 -0.7360 N.3 1 UNK -0.2168 9 H 0.6010 1.5950 0.5290 H 1 UNK 0.0339 @BOND 1 1 9 1 2 1 6 1 3 2 3 1 4 2 8 1 5 2 4 1 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02569_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1700 2.0420 -1.0280 C.3 1 UNK -0.0075 2 C1 1.9550 2.8590 -1.4380 C.3 1 UNK 0.0843 3 O -2.3640 4.4750 -0.1600 O.3 1 UNK -0.2216 4 C2 -1.2190 3.7750 0.3360 C.3 1 UNK 0.1694 5 N 0.9030 2.7540 -0.4350 N.3 1 UNK -0.2157 6 C3 -0.2800 3.5010 -0.8410 C.3 1 UNK 0.1214 7 C4 -1.6930 2.5050 1.0400 C.3 1 UNK 0.0370 8 H 2.8660 0.9900 -0.9140 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 8 1 3 2 5 1 4 3 4 1 5 4 6 1 6 4 7 1 7 5 6 1 @MOLECULE FDBF02569_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8420 -0.8540 0.9340 C.3 1 UNK 0.0082 2 O -5.0950 -0.4210 0.2210 O.3 1 UNK -0.2219 3 C1 -3.9060 0.2160 0.6960 C.3 1 UNK 0.1651 4 C2 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0203 5 C3 -1.8480 2.9040 -0.9700 C.3 1 UNK 0.0888 6 C4 -3.4860 1.2700 -0.3320 C.3 1 UNK 0.1211 7 N -2.2550 1.9480 0.0510 N.3 1 UNK -0.2154 8 H -2.6580 -1.3880 -0.0100 H 1 UNK 0.0339 @BOND 1 1 8 1 2 1 3 1 3 2 3 1 4 3 6 1 5 4 5 1 6 5 7 1 7 6 7 1 @MOLECULE FDBF02569_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8420 -0.8540 0.9340 C.3 1 UNK 0.0370 2 O -5.0950 -0.4210 0.2210 O.3 1 UNK -0.2216 3 C1 -3.9060 0.2160 0.6960 C.3 1 UNK 0.1694 4 C2 -0.5490 3.6080 -0.5740 C.3 1 UNK -0.0075 5 C3 -1.8480 2.9040 -0.9700 C.3 1 UNK 0.0843 6 C4 -3.4860 1.2700 -0.3320 C.3 1 UNK 0.1214 7 N -2.2550 1.9480 0.0510 N.3 1 UNK -0.2157 8 H 0.2780 2.8930 -0.4570 H 1 UNK 0.0327 @BOND 1 1 3 1 2 2 3 1 3 3 6 1 4 4 5 1 5 4 8 1 6 5 7 1 7 6 7 1 @MOLECULE FDBF02569_H_8 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5230 -0.4370 -3.0160 O.3 1 UNK -0.2219 2 C 3.1380 0.3550 -1.8910 C.3 1 UNK 0.1651 3 N 4.0430 1.2260 0.2450 N.3 1 UNK -0.2181 4 C1 4.3370 0.4390 -0.9400 C.3 1 UNK 0.1210 5 C2 5.2130 1.2870 1.1270 C.3 1 UNK 0.0596 6 C3 6.3810 1.9400 0.3790 C.3 1 UNK 0.0174 7 C4 5.5860 -0.1400 1.5420 C.3 1 UNK 0.0174 8 C5 4.8500 2.1160 2.3640 C.3 1 UNK 0.0174 9 C6 1.8380 -0.2060 -1.2980 C.3 1 UNK 0.0082 10 H 1.9270 -1.2310 -0.9080 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 9 1 3 2 4 1 4 3 4 1 5 3 5 1 6 5 6 1 7 5 7 1 8 5 8 1 9 9 10 1 @MOLECULE FDBF02570_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0460 -0.5340 -0.5910 C.ar 1 UNK 0.0401 2 C1 4.4410 0.7460 -0.2210 C.ar 1 UNK 0.0073 3 C2 4.7740 1.6770 -1.2050 C.ar 1 UNK 0.0005 4 C3 4.7110 1.3200 -2.5520 C.ar 1 UNK 0.0000 5 C4 4.3140 0.0330 -2.9150 C.ar 1 UNK 0.0005 6 C5 3.9800 -0.8980 -1.9310 C.ar 1 UNK 0.0073 7 S 3.6150 -1.7370 0.6820 S.3 1 UNK -0.0245 8 O 4.2390 -1.2510 1.9530 O.3 1 UNK -0.1602 9 H 2.5430 -1.4940 0.7360 H 1 UNK 0.1288 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 8 1 @MOLECULE FDBF02571_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0460 -0.5340 -0.5910 C.ar 1 UNK 0.0437 2 C1 4.4410 0.7460 -0.2210 C.ar 1 UNK 0.0076 3 C2 4.7740 1.6770 -1.2050 C.ar 1 UNK 0.0005 4 C3 4.7110 1.3200 -2.5520 C.ar 1 UNK 0.0000 5 C4 4.3140 0.0330 -2.9150 C.ar 1 UNK 0.0005 6 C5 3.9800 -0.8980 -1.9310 C.ar 1 UNK 0.0076 7 C6 1.8430 -1.3350 0.7720 C.3 1 UNK 0.0781 8 C7 1.1360 -2.2330 1.7780 C.3 1 UNK -0.0128 9 S 3.6150 -1.7370 0.6820 S.3 1 UNK -0.0011 10 O 4.2390 -1.2510 1.9530 O.3 1 UNK -0.1564 11 H 0.0660 -1.9900 1.8510 H 1 UNK 0.0322 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 8 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF02572_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.4570 -2.9730 -0.3410 N.ar 1 UNK -0.2423 2 C 1.8200 -2.3980 -1.5090 C.ar 1 UNK 0.0994 3 C1 2.9570 -1.6230 -1.6720 C.ar 1 UNK 0.0266 4 C2 3.7740 -1.4270 -0.5640 C.ar 1 UNK 0.0246 5 C3 3.4350 -2.0030 0.6550 C.ar 1 UNK 0.0266 6 C4 2.2760 -2.7600 0.7130 C.ar 1 UNK 0.0994 7 S 5.2600 -0.4370 -0.7080 S.3 1 UNK -0.1413 8 H 4.8500 0.5340 -1.0220 H 1 UNK 0.1071 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 7 1 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF02573_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.4570 -2.9730 -0.3410 N.ar 1 UNK -0.2423 2 C 1.8200 -2.3980 -1.5090 C.ar 1 UNK 0.0994 3 C1 2.9570 -1.6230 -1.6720 C.ar 1 UNK 0.0268 4 C2 3.7740 -1.4270 -0.5640 C.ar 1 UNK 0.0280 5 C3 3.4350 -2.0030 0.6550 C.ar 1 UNK 0.0268 6 C4 2.2760 -2.7600 0.7130 C.ar 1 UNK 0.0994 7 C5 4.5870 1.1600 -1.2250 C.3 1 UNK 0.0363 8 S 5.2600 -0.4370 -0.7080 S.3 1 UNK -0.1182 9 H 3.8930 1.5220 -0.4520 H 1 UNK 0.0438 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 @MOLECULE FDBF02574_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0777 2 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.1224 3 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0538 4 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1327 5 O 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3617 6 C3 8.3230 0.2380 2.3000 C.ar 1 UNK 0.0000 7 C4 8.0500 0.4410 0.9450 C.ar 1 UNK 0.0000 8 C5 9.0840 0.6770 0.0350 C.ar 1 UNK 0.0016 9 C6 10.4100 0.7060 0.4740 C.ar 1 UNK 0.0209 10 C7 10.6920 0.5010 1.8270 C.ar 1 UNK 0.0016 11 C8 9.6530 0.2730 2.7310 C.ar 1 UNK 0.0000 12 H 14.5790 1.3350 -1.4870 H 1 UNK 0.1064 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 4 12 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02574_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0768 2 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.1231 3 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0658 4 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.2138 5 O 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3502 6 C3 8.3230 0.2380 2.3000 C.ar 1 UNK -0.0451 7 C4 8.0500 0.4410 0.9450 C.ar 1 UNK -0.0083 8 C5 9.0840 0.6770 0.0350 C.ar 1 UNK 0.0010 9 C6 10.4100 0.7060 0.4740 C.ar 1 UNK 0.0209 10 C7 10.6920 0.5010 1.8270 C.ar 1 UNK 0.0010 11 C8 9.6530 0.2730 2.7310 C.ar 1 UNK -0.0083 12 H 7.5380 0.0530 3.0490 H 1 UNK 0.0630 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 6 7 ar 8 6 11 ar 9 6 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02575_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0854 2 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.0785 3 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0540 4 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1762 5 O 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3540 6 C3 14.9570 1.3660 -1.5280 C.ar 1 UNK 0.0372 7 C4 15.5000 1.6720 -2.7790 C.ar 1 UNK 0.0031 8 C5 16.8840 1.7790 -2.9350 C.ar 1 UNK 0.0001 9 C6 17.7360 1.5810 -1.8440 C.ar 1 UNK 0.0000 10 C7 17.1890 1.2850 -0.5910 C.ar 1 UNK 0.0001 11 C8 15.8050 1.1770 -0.4340 C.ar 1 UNK 0.0031 12 H 10.6940 0.7690 0.2290 H 1 UNK 0.0870 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 ar 7 4 6 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02575_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0753 2 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.1438 3 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0642 4 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1769 5 O 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3533 6 C3 14.9570 1.3660 -1.5280 C.ar 1 UNK 0.0372 7 C4 15.5000 1.6720 -2.7790 C.ar 1 UNK 0.0025 8 C5 16.8840 1.7790 -2.9350 C.ar 1 UNK -0.0082 9 C6 17.7360 1.5810 -1.8440 C.ar 1 UNK -0.0451 10 C7 17.1890 1.2850 -0.5910 C.ar 1 UNK -0.0082 11 C8 15.8050 1.1770 -0.4340 C.ar 1 UNK 0.0025 12 H 18.8240 1.6590 -1.9860 H 1 UNK 0.0630 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 12 1 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02576_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 19.1170 1.6800 -2.0240 O.3 1 UNK -0.5055 2 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0753 3 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.1438 4 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0642 5 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1769 6 O1 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3533 7 C3 14.9570 1.3660 -1.5280 C.ar 1 UNK 0.0374 8 C4 15.5000 1.6720 -2.7790 C.ar 1 UNK 0.0062 9 C5 16.8840 1.7790 -2.9350 C.ar 1 UNK 0.0367 10 C6 17.7360 1.5810 -1.8440 C.ar 1 UNK 0.1337 11 C7 17.1890 1.2850 -0.5910 C.ar 1 UNK 0.0367 12 C8 15.8050 1.1770 -0.4340 C.ar 1 UNK 0.0062 13 H 19.7230 1.4730 -1.1290 H 1 UNK 0.2922 @BOND 1 1 10 1 2 1 13 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02576_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 19.1170 1.6800 -2.0240 O.3 1 UNK -0.2866 2 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0854 3 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.0785 4 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0540 5 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1762 6 O1 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3540 7 C3 14.9570 1.3660 -1.5280 C.ar 1 UNK 0.0374 8 C4 15.5000 1.6720 -2.7790 C.ar 1 UNK 0.0064 9 C5 16.8840 1.7790 -2.9350 C.ar 1 UNK 0.0421 10 C6 17.7360 1.5810 -1.8440 C.ar 1 UNK 0.1957 11 C7 17.1890 1.2850 -0.5910 C.ar 1 UNK 0.0421 12 C8 15.8050 1.1770 -0.4340 C.ar 1 UNK 0.0064 13 H 10.6940 0.7690 0.2290 H 1 UNK 0.0870 @BOND 1 1 10 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 13 1 6 4 5 ar 7 5 6 ar 8 5 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02577_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 19.1170 1.6800 -2.0240 O.3 1 UNK -0.4714 2 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0854 3 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.0785 4 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0540 5 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1762 6 O1 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3540 7 C3 14.9570 1.3660 -1.5280 C.ar 1 UNK 0.0374 8 C4 15.5000 1.6720 -2.7790 C.ar 1 UNK 0.0062 9 C5 16.8840 1.7790 -2.9350 C.ar 1 UNK 0.0370 10 C6 17.7360 1.5810 -1.8440 C.ar 1 UNK 0.1387 11 C7 17.1890 1.2850 -0.5910 C.ar 1 UNK 0.0370 12 C8 15.8050 1.1770 -0.4340 C.ar 1 UNK 0.0062 13 C9 19.9070 1.4110 -0.8580 C.3 1 UNK 0.2525 14 H 10.6940 0.7690 0.2290 H 1 UNK 0.0870 @BOND 1 1 10 1 2 1 13 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 3 14 1 7 4 5 ar 8 5 6 ar 9 5 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF02577_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 19.1170 1.6800 -2.0240 O.3 1 UNK -0.4799 2 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0753 3 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.1438 4 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0642 5 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1769 6 O1 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3533 7 C3 14.9570 1.3660 -1.5280 C.ar 1 UNK 0.0374 8 C4 15.5000 1.6720 -2.7790 C.ar 1 UNK 0.0062 9 C5 16.8840 1.7790 -2.9350 C.ar 1 UNK 0.0370 10 C6 17.7360 1.5810 -1.8440 C.ar 1 UNK 0.1381 11 C7 17.1890 1.2850 -0.5910 C.ar 1 UNK 0.0370 12 C8 15.8050 1.1770 -0.4340 C.ar 1 UNK 0.0062 13 C9 19.9070 1.4110 -0.8580 C.3 1 UNK 0.1805 14 H 20.9740 1.5020 -1.1070 H 1 UNK 0.0811 @BOND 1 1 10 1 2 1 13 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF02578_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0854 2 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.0785 3 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0540 4 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1762 5 O 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3540 6 O1 19.1170 1.6800 -2.0240 O.3 1 UNK -0.4755 7 C3 14.9570 1.3660 -1.5280 C.ar 1 UNK 0.0374 8 C4 15.5000 1.6720 -2.7790 C.ar 1 UNK 0.0062 9 C5 16.8840 1.7790 -2.9350 C.ar 1 UNK 0.0370 10 C6 17.7360 1.5810 -1.8440 C.ar 1 UNK 0.1386 11 C7 17.1890 1.2850 -0.5910 C.ar 1 UNK 0.0370 12 C8 15.8050 1.1770 -0.4340 C.ar 1 UNK 0.0062 13 C9 21.4010 1.5390 -1.2060 C.3 1 UNK 0.0512 14 C10 19.9070 1.4110 -0.8580 C.3 1 UNK 0.2055 15 H 10.6940 0.7690 0.2290 H 1 UNK 0.0870 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 15 1 5 3 4 ar 6 4 5 ar 7 4 7 1 8 6 10 1 9 6 14 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 @MOLECULE FDBF02578_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0753 2 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.1438 3 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0642 4 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1769 5 O 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3533 6 O1 19.1170 1.6800 -2.0240 O.3 1 UNK -0.4758 7 C3 14.9570 1.3660 -1.5280 C.ar 1 UNK 0.0374 8 C4 15.5000 1.6720 -2.7790 C.ar 1 UNK 0.0062 9 C5 16.8840 1.7790 -2.9350 C.ar 1 UNK 0.0370 10 C6 17.7360 1.5810 -1.8440 C.ar 1 UNK 0.1385 11 C7 17.1890 1.2850 -0.5910 C.ar 1 UNK 0.0370 12 C8 15.8050 1.1770 -0.4340 C.ar 1 UNK 0.0062 13 C9 21.4010 1.5390 -1.2060 C.3 1 UNK 0.0211 14 C10 19.9070 1.4110 -0.8580 C.3 1 UNK 0.2009 15 H 22.0000 1.2910 -0.3170 H 1 UNK 0.0350 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 6 10 1 8 6 14 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 16 13 15 1 @MOLECULE FDBF02579_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0853 2 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.0786 3 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0573 4 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.2131 5 O 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3508 6 H 10.6940 0.7690 0.2290 H 1 UNK 0.0870 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF02579_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 11.3630 1.2000 -1.7940 N.ar 1 UNK -0.0761 2 C 11.5140 0.9530 -0.4800 C.ar 1 UNK 0.1432 3 C1 12.8650 0.9670 -0.1530 C.ar 1 UNK 0.0555 4 C2 13.4890 1.2450 -1.3660 C.ar 1 UNK 0.1327 5 O 12.5980 1.3950 -2.3920 O.2 1 UNK -0.3617 6 H 14.5790 1.3350 -1.4870 H 1 UNK 0.1064 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 6 1 @MOLECULE FDBF02582_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4080 1.7270 0.1710 C.ar 1 UNK 0.1102 2 C1 -2.1150 1.3200 -0.9610 C.ar 1 UNK 0.0181 3 C2 -3.2400 0.5050 -0.8250 C.ar 1 UNK -0.0070 4 C3 -3.6570 0.0970 0.4420 C.ar 1 UNK -0.0450 5 C4 -2.9500 0.5040 1.5730 C.ar 1 UNK -0.0070 6 C5 -1.8250 1.3190 1.4380 C.ar 1 UNK 0.0181 7 C6 1.4260 1.7100 -0.1720 C.ar 1 UNK 0.1103 8 C7 2.1120 1.3170 0.9620 C.ar 1 UNK 0.0187 9 C8 3.2350 0.5020 0.8260 C.ar 1 UNK 0.0013 10 C9 3.6520 0.0940 -0.4420 C.ar 1 UNK 0.0001 11 C10 2.9450 0.5030 -1.5730 C.ar 1 UNK 0.0013 12 C11 1.8220 1.3180 -1.4370 C.ar 1 UNK 0.0187 13 S -0.0010 2.7460 0.0010 S.O2 1 UNK 0.0274 14 O -0.1730 3.4780 -1.2460 O.2 1 UNK -0.1642 15 O1 0.2110 3.4760 1.2440 O.2 1 UNK -0.1642 16 H -4.5430 -0.5460 0.5490 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 13 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 16 1 7 4 5 ar 8 5 6 ar 9 7 12 ar 10 7 13 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 2 17 13 15 2 @MOLECULE FDBF02583_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5490 -1.1800 0.5480 C.3 1 UNK 0.0866 2 C1 1.4260 1.7100 -0.1720 C.ar 1 UNK 0.1035 3 C2 2.1120 1.3170 0.9620 C.ar 1 UNK 0.0194 4 C3 3.2350 0.5020 0.8260 C.ar 1 UNK 0.0174 5 C4 3.6520 0.0940 -0.4420 C.ar 1 UNK 0.0650 6 C5 2.9450 0.5030 -1.5730 C.ar 1 UNK 0.0174 7 C6 1.8220 1.3180 -1.4370 C.ar 1 UNK 0.0194 8 N 4.7870 -0.7310 -0.5790 N.pl3 1 UNK -0.2422 9 S -0.0010 2.7460 0.0010 S.3 1 UNK 0.0045 10 O -0.1730 3.4780 -1.2460 O.3 1 UNK -0.0734 11 O1 0.2110 3.4760 1.2440 O.3 1 UNK -0.0734 12 H 6.3450 -1.8260 0.1490 H 1 UNK 0.0557 @BOND 1 1 8 1 2 1 12 1 3 2 7 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 8 1 10 6 7 ar 11 9 10 1 12 9 11 1 @MOLECULE FDBF02584_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5490 -1.1800 0.5480 C.3 1 UNK 0.2594 2 C1 1.4260 1.7100 -0.1720 C.ar 1 UNK -0.0450 3 C2 2.1120 1.3170 0.9620 C.ar 1 UNK -0.0070 4 C3 3.2350 0.5020 0.8260 C.ar 1 UNK 0.0155 5 C4 3.6520 0.0940 -0.4420 C.ar 1 UNK 0.0672 6 C5 2.9450 0.5030 -1.5730 C.ar 1 UNK 0.0155 7 C6 1.8220 1.3180 -1.4370 C.ar 1 UNK -0.0070 8 N 4.7870 -0.7310 -0.5790 N.pl3 1 UNK -0.2130 9 S 6.8650 -2.2470 -0.1120 S.3 1 UNK 0.0041 10 O 7.2880 -2.7720 1.3490 O.3 1 UNK -0.0764 11 O1 6.2140 -3.3910 -0.8320 O.3 1 UNK -0.0764 12 H 0.5400 2.3530 -0.0650 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 9 1 3 2 7 ar 4 2 12 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 8 1 10 6 7 ar 11 9 11 1 12 9 10 1 @MOLECULE FDBF02585_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5490 -1.1800 0.5480 C.3 1 UNK 0.1355 2 C1 1.4260 1.7100 -0.1720 C.ar 1 UNK 0.1020 3 C2 2.1120 1.3170 0.9620 C.ar 1 UNK 0.0194 4 C3 3.2350 0.5020 0.8260 C.ar 1 UNK 0.0174 5 C4 3.6520 0.0940 -0.4420 C.ar 1 UNK 0.0654 6 C5 2.9450 0.5030 -1.5730 C.ar 1 UNK 0.0174 7 C6 1.8220 1.3180 -1.4370 C.ar 1 UNK 0.0194 8 N 4.7870 -0.7310 -0.5790 N.pl3 1 UNK -0.2357 9 S -0.0010 2.7460 0.0010 S.O2 1 UNK -0.0120 10 O -0.1730 3.4780 -1.2460 O.2 1 UNK -0.1721 11 O1 0.2110 3.4760 1.2440 O.2 1 UNK -0.1721 12 H -0.8880 2.1040 0.1080 H 1 UNK 0.2153 @BOND 1 1 8 1 2 2 7 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 9 6 7 ar 10 9 10 2 11 9 12 1 12 9 11 2 @MOLECULE FDBF02585_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4080 1.7270 0.1710 C.ar 1 UNK 0.1104 2 C1 -2.1150 1.3200 -0.9610 C.ar 1 UNK 0.0201 3 C2 -3.2400 0.5050 -0.8250 C.ar 1 UNK 0.0174 4 C3 -3.6570 0.0970 0.4420 C.ar 1 UNK 0.0654 5 C4 -2.9500 0.5040 1.5730 C.ar 1 UNK 0.0174 6 C5 -1.8250 1.3190 1.4380 C.ar 1 UNK 0.0201 7 C6 1.4260 1.7100 -0.1720 C.ar 1 UNK 0.1102 8 C7 2.1120 1.3170 0.9620 C.ar 1 UNK 0.0181 9 C8 3.2350 0.5020 0.8260 C.ar 1 UNK -0.0070 10 C9 3.6520 0.0940 -0.4420 C.ar 1 UNK -0.0450 11 C10 2.9450 0.5030 -1.5730 C.ar 1 UNK -0.0070 12 C11 1.8220 1.3180 -1.4370 C.ar 1 UNK 0.0181 13 N -4.7930 -0.7280 0.5800 N.pl3 1 UNK -0.2357 14 S -0.0010 2.7460 0.0010 S.O2 1 UNK 0.0274 15 O -0.1730 3.4780 -1.2460 O.2 1 UNK -0.1642 16 O1 0.2110 3.4760 1.2440 O.2 1 UNK -0.1642 17 C12 -5.5550 -1.1750 -0.5480 C.3 1 UNK 0.1355 18 H 4.5370 -0.5500 -0.5490 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 14 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 7 12 ar 10 7 14 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 10 18 1 16 11 12 ar 17 13 17 1 18 14 15 2 19 14 16 2 @MOLECULE FDBF02585_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4080 1.7270 0.1710 C.ar 1 UNK 0.1104 2 C1 -2.1150 1.3200 -0.9610 C.ar 1 UNK 0.0201 3 C2 -3.2400 0.5050 -0.8250 C.ar 1 UNK 0.0174 4 C3 -3.6570 0.0970 0.4420 C.ar 1 UNK 0.0650 5 C4 -2.9500 0.5040 1.5730 C.ar 1 UNK 0.0174 6 C5 -1.8250 1.3190 1.4380 C.ar 1 UNK 0.0201 7 C6 1.4260 1.7100 -0.1720 C.ar 1 UNK 0.1103 8 C7 2.1120 1.3170 0.9620 C.ar 1 UNK 0.0187 9 C8 3.2350 0.5020 0.8260 C.ar 1 UNK 0.0013 10 C9 3.6520 0.0940 -0.4420 C.ar 1 UNK 0.0001 11 C10 2.9450 0.5030 -1.5730 C.ar 1 UNK 0.0013 12 C11 1.8220 1.3180 -1.4370 C.ar 1 UNK 0.0187 13 N -4.7930 -0.7280 0.5800 N.pl3 1 UNK -0.2422 14 S -0.0010 2.7460 0.0010 S.O2 1 UNK 0.0274 15 O -0.1730 3.4780 -1.2460 O.2 1 UNK -0.1642 16 O1 0.2110 3.4760 1.2440 O.2 1 UNK -0.1642 17 C12 -5.5550 -1.1750 -0.5480 C.3 1 UNK 0.0866 18 H -6.3520 -1.8200 -0.1490 H 1 UNK 0.0557 @BOND 1 1 2 ar 2 1 14 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 7 12 ar 10 7 14 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 17 1 17 14 15 2 18 14 16 2 19 17 18 1 @MOLECULE FDBF02586_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5710 0.1260 0.2720 C.3 1 UNK 0.1167 2 O 0.4780 0.3990 -0.6460 O.3 1 UNK -0.3606 3 N 4.6010 0.7260 -0.0040 N.3 1 UNK -0.2713 4 C1 3.7220 1.1000 1.1130 C.3 1 UNK 0.0746 5 C2 2.2870 1.3190 0.6340 C.3 1 UNK 0.0469 6 C3 1.7500 0.0900 -0.0920 C.3 1 UNK 0.1176 7 C4 2.7130 -0.3330 -1.1980 C.3 1 UNK 0.0469 8 C5 4.1340 -0.5020 -0.6620 C.3 1 UNK 0.0746 9 C6 5.9790 0.5660 0.4610 C.3 1 UNK 0.0896 10 H -1.3870 0.8520 0.1410 H 1 UNK 0.0650 @BOND 1 1 2 1 2 1 10 1 3 2 6 1 4 3 8 1 5 3 9 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF02586_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2380 0.2150 1.1550 N.3 1 UNK -0.2765 2 C -2.8820 -0.8810 0.2430 C.3 1 UNK 0.0743 3 C1 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0469 4 C2 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.1181 5 C3 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0469 6 C4 -2.1780 0.4520 2.1450 C.3 1 UNK 0.0743 7 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3535 8 C5 1.9060 -0.2370 0.3810 C.3 1 UNK 0.1740 9 C6 -4.5080 -0.0680 1.8240 C.3 1 UNK 0.0459 10 H -5.3080 -0.2040 1.0810 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF02587_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5710 0.1260 0.2720 C.3 1 UNK 0.1159 2 C1 -1.6940 1.1260 0.0920 C.ar 1 UNK 0.0006 3 C2 -2.4730 1.4690 1.1830 C.ar 1 UNK -0.0023 4 C3 -3.5070 2.3900 1.0170 C.ar 1 UNK -0.0003 5 C4 -3.7460 2.9530 -0.2370 C.ar 1 UNK -0.0000 6 C5 -2.9500 2.5950 -1.3250 C.ar 1 UNK -0.0003 7 C6 -1.9160 1.6730 -1.1590 C.ar 1 UNK -0.0023 8 O 0.4780 0.3990 -0.6460 O.3 1 UNK -0.3584 9 N 4.6010 0.7260 -0.0040 N.3 1 UNK -0.2713 10 C7 3.7220 1.1000 1.1130 C.3 1 UNK 0.0746 11 C8 2.2870 1.3190 0.6340 C.3 1 UNK 0.0469 12 C9 1.7500 0.0900 -0.0920 C.3 1 UNK 0.1179 13 C10 2.7130 -0.3330 -1.1980 C.3 1 UNK 0.0469 14 C11 4.1340 -0.5020 -0.6620 C.3 1 UNK 0.0746 15 C12 5.9790 0.5660 0.4610 C.3 1 UNK 0.0896 16 H -0.9120 -0.9180 0.2040 H 1 UNK 0.0676 @BOND 1 1 8 1 2 1 2 1 3 1 16 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 12 1 11 9 14 1 12 9 15 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 @MOLECULE FDBF02590_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8380 -0.0460 0.1650 O.2 1 UNK -0.4512 2 C 1.5320 -1.3800 0.1260 C.ar 1 UNK 0.1406 3 C1 0.2070 -1.7380 0.3760 C.ar 1 UNK -0.0103 4 C2 -0.1650 -3.0820 0.3500 C.ar 1 UNK -0.0053 5 C3 0.7850 -4.0650 0.0740 C.ar 1 UNK -0.0003 6 C4 2.1100 -3.7080 -0.1770 C.ar 1 UNK 0.0062 7 C5 2.4800 -2.3600 -0.1490 C.ar 1 UNK 0.0726 8 C6 3.8700 -1.9550 -0.4080 C.ar 1 UNK 0.1976 9 O1 4.7340 -2.7860 -0.6550 O.2 1 UNK -0.2867 10 C7 4.1660 -0.4940 -0.3550 C.ar 1 UNK 0.0547 11 C8 3.1430 0.3420 -0.0830 C.ar 1 UNK 0.1783 12 C9 5.5960 -0.1100 -0.6050 C.3 1 UNK 0.0377 13 H -0.5590 -0.9800 0.5960 H 1 UNK 0.0661 @BOND 1 1 11 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 2 12 8 10 ar 13 10 12 1 14 10 11 ar @MOLECULE FDBF02590_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8380 -0.0460 0.1650 O.2 1 UNK -0.4618 2 C 1.5320 -1.3800 0.1260 C.ar 1 UNK 0.1474 3 C1 0.2070 -1.7380 0.3760 C.ar 1 UNK 0.0376 4 C2 -0.1650 -3.0820 0.3500 C.ar 1 UNK 0.0031 5 C3 0.7850 -4.0650 0.0740 C.ar 1 UNK 0.0003 6 C4 2.1100 -3.7080 -0.1770 C.ar 1 UNK 0.0062 7 C5 2.4800 -2.3600 -0.1490 C.ar 1 UNK 0.0732 8 C6 3.8700 -1.9550 -0.4080 C.ar 1 UNK 0.1969 9 O1 4.7340 -2.7860 -0.6550 O.2 1 UNK -0.2867 10 C7 4.1660 -0.4940 -0.3550 C.ar 1 UNK 0.0436 11 C8 3.1430 0.3420 -0.0830 C.ar 1 UNK 0.0999 12 C9 5.5960 -0.1100 -0.6050 C.3 1 UNK 0.0369 13 H 3.2660 1.4330 -0.0280 H 1 UNK 0.1034 @BOND 1 1 11 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 2 11 8 10 ar 12 10 12 1 13 10 11 ar 14 11 13 1 @MOLECULE FDBF02591_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2450 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3452 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1988 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1447 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1996 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2870 7 C2 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1587 8 H 4.9970 0.8230 -0.1160 H 1 UNK 0.1720 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 6 8 1 @MOLECULE FDBF02591_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2429 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3668 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1979 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1546 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1418 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.1786 7 C2 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1587 8 H 4.4120 -0.6640 -2.1760 H 1 UNK 0.1067 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 8 1 8 5 6 ar @MOLECULE FDBF02591_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2429 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3670 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2037 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1430 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2236 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.1670 7 C2 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1069 8 H 1.7080 -2.8540 1.4190 H 1 UNK 0.0590 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF02591_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3480 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1994 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1565 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1212 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2682 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1361 8 C3 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1587 9 H 4.4120 -0.6640 -2.1760 H 1 UNK 0.1048 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 1 @MOLECULE FDBF02591_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3482 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1987 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2028 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2656 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.0866 8 C3 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1587 9 H 4.4590 1.9700 -0.2190 H 1 UNK 0.0572 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 9 1 @MOLECULE FDBF02591_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3482 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2051 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1448 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2031 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2593 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1368 8 C3 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1068 9 H 1.7080 -2.8540 1.4190 H 1 UNK 0.0590 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 8 9 1 @MOLECULE FDBF02592_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2450 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3452 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2261 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1480 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2029 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2595 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1368 8 H 2.9370 -2.7790 1.1150 H 1 UNK 0.1937 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 @MOLECULE FDBF02592_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2428 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3686 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.0888 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1346 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1233 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2667 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1361 8 H 4.4120 -0.6640 -2.1760 H 1 UNK 0.1049 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 7 1 @MOLECULE FDBF02592_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2428 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3688 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.0881 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1226 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2049 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2641 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.0867 8 H 4.4590 1.9700 -0.2190 H 1 UNK 0.0572 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 7 8 1 @MOLECULE FDBF02592_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2431 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3641 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2247 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1461 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2233 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.1672 7 H 2.9370 -2.7790 1.1150 H 1 UNK 0.1937 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar @MOLECULE FDBF02592_H_5 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.2010 0.9910 -0.2600 O.2 1 UNK -0.2431 2 C -6.0790 0.6730 0.1160 C.ar 1 UNK 0.3641 3 N -5.1760 1.5140 0.7640 N.ar 1 UNK -0.1672 4 C1 -4.1290 0.7540 0.9770 C.ar 1 UNK 0.2233 5 N1 -4.2590 -0.5210 0.5170 N.ar 1 UNK -0.1461 6 N2 -5.5020 -0.5810 -0.0340 N.ar 1 UNK -0.2247 7 H -5.9210 -1.4870 -0.4970 H 1 UNK 0.1937 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 @MOLECULE FDBF02593_H_10 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.2066 2 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.2182 3 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 4 C1 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3479 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2014 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1565 7 C2 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1212 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2675 9 C3 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1469 10 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 11 C5 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0286 12 H 4.4120 -0.6640 -2.1760 H 1 UNK 0.1048 @BOND 1 1 9 1 2 1 2 1 3 3 4 2 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 12 1 10 7 8 ar 11 8 9 1 12 10 11 1 @MOLECULE FDBF02593_H_11 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.2067 2 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.2182 3 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 4 C1 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3485 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2011 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 7 C2 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2032 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2586 9 C3 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1476 10 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1278 11 C5 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0002 12 H 0.7280 -2.6990 0.5270 H 1 UNK 0.0333 @BOND 1 1 9 1 2 1 2 1 3 3 4 2 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 9 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02593_H_12 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3140 1.8870 -0.0070 O.2 1 UNK -0.2447 2 C -4.6160 0.8950 0.1500 C.ar 1 UNK 0.3479 3 N -3.2290 0.8590 0.3650 N.ar 1 UNK -0.2014 4 N1 -2.8010 -0.4360 0.4950 N.ar 1 UNK -0.1565 5 C1 -3.8840 -1.1450 0.3660 C.ar 1 UNK 0.1212 6 N2 -5.0090 -0.4300 0.1540 N.ar 1 UNK -0.2702 7 C2 -2.3170 1.9660 0.4500 C.3 1 UNK 0.1323 8 C3 -1.7310 2.3470 -0.9080 C.3 1 UNK 0.0286 9 C4 -6.3630 -0.9180 -0.0330 C.3 1 UNK 0.1115 10 C5 -7.0930 -1.0330 1.2940 C.3 1 UNK 0.0267 11 H -3.9010 -2.2440 0.4160 H 1 UNK 0.1048 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 11 1 9 6 9 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF02593_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2450 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3451 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2009 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1448 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1996 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2870 7 C2 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 8 C3 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0286 9 H 4.9970 0.8230 -0.1160 H 1 UNK 0.1720 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 6 9 1 9 7 8 1 @MOLECULE FDBF02593_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2429 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3667 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2000 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1547 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1418 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.1786 7 C2 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1324 8 C3 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0286 9 H 4.4120 -0.6640 -2.1760 H 1 UNK 0.1067 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 9 1 8 5 6 ar 9 7 8 1 @MOLECULE FDBF02593_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2429 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3673 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1997 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1427 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2236 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.1670 7 C2 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1278 8 C3 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0002 9 H 0.7280 -2.6990 0.5270 H 1 UNK 0.0333 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 @MOLECULE FDBF02593_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3479 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2014 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1565 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1212 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2682 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1361 8 C3 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 9 C4 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0286 10 H 4.4120 -0.6640 -2.1760 H 1 UNK 0.1048 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 1 10 8 9 1 @MOLECULE FDBF02593_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3481 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2008 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2028 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2656 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.0866 8 C3 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 9 C4 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0286 10 H 4.4590 1.9700 -0.2190 H 1 UNK 0.0572 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF02593_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3484 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2011 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2031 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2593 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1368 8 C3 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1278 9 C4 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0002 10 H 0.7280 -2.6990 0.5270 H 1 UNK 0.0333 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF02593_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK -0.0016 2 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 3 C1 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3484 4 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2008 5 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 6 C2 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2031 7 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2616 8 C3 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1076 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 10 C5 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0286 11 H 3.4780 2.2670 0.5810 H 1 UNK 0.0332 @BOND 1 1 8 1 2 1 11 1 3 2 3 2 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 7 8 1 11 9 10 1 @MOLECULE FDBF02593_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.0267 2 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 3 C1 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3484 4 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2011 5 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 6 C2 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2031 7 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2613 8 C3 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1122 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1278 10 C5 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0002 11 H 0.7280 -2.6990 0.5270 H 1 UNK 0.0333 @BOND 1 1 8 1 2 2 3 2 3 3 7 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF02593_H_9 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.1618 2 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.3799 3 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 4 C1 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3485 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2008 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 7 C2 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2032 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2587 9 C3 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1438 10 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 11 C5 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0286 12 H 2.2620 2.6560 0.6300 H 1 UNK 0.2105 @BOND 1 1 9 1 2 1 2 1 3 2 12 1 4 3 4 2 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 1 12 10 11 1 @MOLECULE FDBF02594_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2450 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3449 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1993 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1525 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1403 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2929 7 C2 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0657 8 C3 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1587 10 H 4.9970 0.8230 -0.1160 H 1 UNK 0.1716 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 7 1 8 5 6 ar 9 6 10 1 10 7 8 1 @MOLECULE FDBF02594_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2429 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3667 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2041 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1509 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1635 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.1744 7 C2 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0677 8 C3 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0085 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1069 10 H 1.7080 -2.8540 1.4190 H 1 UNK 0.0590 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 7 1 8 5 6 ar 9 7 8 1 10 9 10 1 @MOLECULE FDBF02594_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3478 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1991 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1523 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1433 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2715 7 C2 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0659 8 C3 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 9 C4 5.1640 1.1320 -0.1200 C.3 1 UNK 0.0862 10 C5 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1587 11 H 4.4590 1.9700 -0.2190 H 1 UNK 0.0572 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 7 1 8 5 6 ar 9 6 9 1 10 7 8 1 11 9 11 1 @MOLECULE FDBF02594_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3478 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2055 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1526 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1436 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2651 7 C2 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0659 8 C3 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 9 C4 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1363 10 C5 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1068 11 H 1.7080 -2.8540 1.4190 H 1 UNK 0.0590 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 7 1 8 5 6 ar 9 6 9 1 10 7 8 1 11 10 11 1 @MOLECULE FDBF02595_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2431 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3637 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2251 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1540 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1632 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.1746 7 C2 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0677 8 C3 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0085 9 H 2.9370 -2.7790 1.1150 H 1 UNK 0.1937 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 7 1 8 5 6 ar 9 7 8 1 @MOLECULE FDBF02595_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2450 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3449 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2266 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1558 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1434 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2653 7 C2 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0659 8 C3 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 9 C4 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1363 10 H 2.9370 -2.7790 1.1150 H 1 UNK 0.1937 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 7 1 8 5 6 ar 9 6 9 1 10 7 8 1 @MOLECULE FDBF02595_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2428 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3685 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.0885 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1304 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1453 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2700 7 C2 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0660 8 C3 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 9 C4 5.1640 1.1320 -0.1200 C.3 1 UNK 0.0863 10 H 4.4590 1.9700 -0.2190 H 1 UNK 0.0572 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 7 1 7 5 6 ar 8 6 9 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF02596_H_10 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.2067 2 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.2182 3 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 4 C1 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3482 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2051 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1448 7 C2 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2031 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2586 9 C3 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1476 10 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1068 11 H 1.7080 -2.8540 1.4190 H 1 UNK 0.0590 @BOND 1 1 9 1 2 1 2 1 3 3 4 2 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 9 1 11 10 11 1 @MOLECULE FDBF02596_H_11 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3140 1.8870 -0.0070 O.2 1 UNK -0.2450 2 C -4.6160 0.8950 0.1500 C.ar 1 UNK 0.3451 3 N -3.2290 0.8590 0.3650 N.ar 1 UNK -0.2261 4 N1 -2.8010 -0.4360 0.4950 N.ar 1 UNK -0.1480 5 C1 -3.8840 -1.1450 0.3660 C.ar 1 UNK 0.2028 6 N2 -5.0090 -0.4300 0.1540 N.ar 1 UNK -0.2615 7 C2 -6.3630 -0.9180 -0.0330 C.3 1 UNK 0.1122 8 C3 -7.0930 -1.0330 1.2940 C.3 1 UNK 0.0267 9 H -2.5310 1.7060 0.4300 H 1 UNK 0.1937 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 8 1 @MOLECULE FDBF02596_H_12 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3140 1.8870 -0.0070 O.2 1 UNK -0.2447 2 C -4.6160 0.8950 0.1500 C.ar 1 UNK 0.3479 3 N -3.2290 0.8590 0.3650 N.ar 1 UNK -0.1994 4 N1 -2.8010 -0.4360 0.4950 N.ar 1 UNK -0.1565 5 C1 -3.8840 -1.1450 0.3660 C.ar 1 UNK 0.1212 6 N2 -5.0090 -0.4300 0.1540 N.ar 1 UNK -0.2702 7 C2 -2.3170 1.9660 0.4500 C.3 1 UNK 0.1587 8 C3 -6.3630 -0.9180 -0.0330 C.3 1 UNK 0.1115 9 C4 -7.0930 -1.0330 1.2940 C.3 1 UNK 0.0267 10 H -3.9010 -2.2440 0.4160 H 1 UNK 0.1048 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 8 1 10 8 9 1 @MOLECULE FDBF02596_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK -0.0016 2 C1 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1077 3 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2428 4 C2 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3691 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.0881 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1226 7 C3 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2052 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2601 9 H 3.4780 2.2670 0.5810 H 1 UNK 0.0332 @BOND 1 1 2 1 2 1 9 1 3 2 8 1 4 3 4 2 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02596_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.0267 2 C1 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1116 3 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2428 4 C2 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3685 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.0888 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1346 7 C3 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1232 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2687 9 H 4.4120 -0.6640 -2.1760 H 1 UNK 0.1049 @BOND 1 1 2 1 2 2 8 1 3 3 4 2 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 9 1 9 7 8 ar @MOLECULE FDBF02596_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK -0.0016 2 C1 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1076 3 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 4 C2 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3484 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1987 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 7 C3 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2031 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2616 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1587 10 H 3.4780 2.2670 0.5810 H 1 UNK 0.0332 @BOND 1 1 2 1 2 1 10 1 3 2 8 1 4 3 4 2 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 5 9 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF02596_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.0267 2 C1 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1122 3 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 4 C2 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3481 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2051 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1448 7 C3 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2031 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2613 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1068 10 H 1.7080 -2.8540 1.4190 H 1 UNK 0.0590 @BOND 1 1 2 1 2 2 8 1 3 3 4 2 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF02596_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.3799 2 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2428 3 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3692 4 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.0881 5 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1226 6 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2052 7 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2572 8 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1439 9 C3 4.1910 2.2890 -0.2560 C.3 1 UNK 0.1618 10 H 2.2620 2.6560 0.6300 H 1 UNK 0.2105 @BOND 1 1 9 1 2 1 10 1 3 2 3 2 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF02596_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.2182 2 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2450 3 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3452 4 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2261 5 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1480 6 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2029 7 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2587 8 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1476 9 C3 4.1910 2.2890 -0.2560 C.3 1 UNK 0.2067 10 H 2.9370 -2.7790 1.1150 H 1 UNK 0.1937 @BOND 1 1 9 1 2 2 3 2 3 3 7 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF02596_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.2182 2 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2428 3 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3686 4 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.0888 5 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1346 6 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1233 7 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2660 8 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1470 9 C3 4.1910 2.2890 -0.2560 C.3 1 UNK 0.2066 10 H 4.4120 -0.6640 -2.1760 H 1 UNK 0.1049 @BOND 1 1 9 1 2 2 3 2 3 3 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 10 1 8 6 7 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF02596_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.1618 2 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.3799 3 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 4 C1 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3485 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1987 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 7 C2 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2032 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2587 9 C3 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1438 10 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1587 11 H 2.2620 2.6560 0.6300 H 1 UNK 0.2105 @BOND 1 1 9 1 2 1 2 1 3 2 11 1 4 3 4 2 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 1 @MOLECULE FDBF02596_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.2066 2 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.2182 3 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 4 C1 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3480 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1994 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1565 7 C2 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1212 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2675 9 C3 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1469 10 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1587 11 H 4.4120 -0.6640 -2.1760 H 1 UNK 0.1048 @BOND 1 1 9 1 2 1 2 1 3 3 4 2 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 11 1 10 7 8 ar 11 8 9 1 @MOLECULE FDBF02597_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2450 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3451 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2009 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1448 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1996 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2870 7 C2 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 8 C3 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0265 9 C4 0.5080 -2.6640 0.1570 C.3 1 UNK 0.0021 10 H 4.9970 0.8230 -0.1160 H 1 UNK 0.1720 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 6 10 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02597_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2429 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3667 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2000 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1547 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1418 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.1786 7 C2 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 8 C3 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0265 9 C4 0.5080 -2.6640 0.1570 C.3 1 UNK 0.0021 10 H 4.4120 -0.6640 -2.1760 H 1 UNK 0.1067 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 10 1 8 5 6 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF02597_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2429 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3673 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1993 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1427 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2236 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.1670 7 C2 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1320 8 C3 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0220 9 C4 0.5080 -2.6640 0.1570 C.3 1 UNK -0.0243 10 H -0.5630 -2.4850 0.3320 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF02597_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3479 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2014 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1565 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1212 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2682 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1361 8 C3 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 9 C4 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0265 10 C5 0.5080 -2.6640 0.1570 C.3 1 UNK 0.0021 11 H 4.4120 -0.6640 -2.1760 H 1 UNK 0.1048 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 7 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02597_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3481 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2008 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2028 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2656 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.0866 8 C3 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 9 C4 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0265 10 C5 0.5080 -2.6640 0.1570 C.3 1 UNK 0.0021 11 H 4.4590 1.9700 -0.2190 H 1 UNK 0.0572 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02597_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3485 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2008 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2031 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2593 7 C2 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1368 8 C3 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1319 9 C4 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0220 10 C5 0.5080 -2.6640 0.1570 C.3 1 UNK -0.0243 11 H -0.5630 -2.4850 0.3320 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 8 9 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF02597_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK -0.0016 2 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 3 C1 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3484 4 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2008 5 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 6 C2 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2031 7 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2616 8 C3 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1076 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 10 C5 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0265 11 C6 0.5080 -2.6640 0.1570 C.3 1 UNK 0.0021 12 H 3.4780 2.2670 0.5810 H 1 UNK 0.0332 @BOND 1 1 8 1 2 1 12 1 3 2 3 2 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 7 8 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02597_H_8 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.0267 2 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 3 C1 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3484 4 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2008 5 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1445 6 C2 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.2031 7 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2613 8 C3 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1122 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1319 10 C5 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0220 11 C6 0.5080 -2.6640 0.1570 C.3 1 UNK -0.0243 12 H -0.5630 -2.4850 0.3320 H 1 UNK 0.0313 @BOND 1 1 8 1 2 2 3 2 3 3 7 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02597_H_9 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3140 1.8870 -0.0070 O.2 1 UNK -0.2447 2 C -4.6160 0.8950 0.1500 C.ar 1 UNK 0.3479 3 N -3.2290 0.8590 0.3650 N.ar 1 UNK -0.2014 4 N1 -2.8010 -0.4360 0.4950 N.ar 1 UNK -0.1565 5 C1 -3.8840 -1.1450 0.3660 C.ar 1 UNK 0.1212 6 N2 -5.0090 -0.4300 0.1540 N.ar 1 UNK -0.2702 7 C2 -0.9120 1.2390 -1.5770 C.3 1 UNK 0.0021 8 C3 -2.3170 1.9660 0.4500 C.3 1 UNK 0.1323 9 C4 -1.7310 2.3470 -0.9080 C.3 1 UNK 0.0265 10 C5 -6.3630 -0.9180 -0.0330 C.3 1 UNK 0.1115 11 C6 -7.0930 -1.0330 1.2940 C.3 1 UNK 0.0267 12 H -3.9010 -2.2440 0.4160 H 1 UNK 0.1048 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 12 1 9 6 10 1 10 7 9 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF02598_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2450 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3448 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2014 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1526 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1403 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2929 7 C2 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0657 8 C3 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 10 C5 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0286 11 H 4.9970 0.8230 -0.1160 H 1 UNK 0.1716 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 7 1 8 5 6 ar 9 6 11 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF02598_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2429 2 C 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3670 3 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2001 4 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1506 5 C1 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1635 6 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.1744 7 C2 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0677 8 C3 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0085 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1278 10 C5 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0002 11 H 0.7280 -2.6990 0.5270 H 1 UNK 0.0333 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 7 1 8 5 6 ar 9 7 8 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF02598_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0659 2 C1 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 3 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 4 C2 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3478 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2012 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1524 7 C3 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1433 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2715 9 C4 5.1640 1.1320 -0.1200 C.3 1 UNK 0.0862 10 C5 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 11 C6 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0286 12 H 4.4590 1.9700 -0.2190 H 1 UNK 0.0572 @BOND 1 1 2 1 2 1 7 1 3 3 4 2 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 9 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF02598_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0659 2 C1 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 3 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 4 C2 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3481 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2015 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1524 7 C3 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1437 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2651 9 C4 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1363 10 C5 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1278 11 C6 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0002 12 H 0.7280 -2.6990 0.5270 H 1 UNK 0.0333 @BOND 1 1 2 1 2 1 7 1 3 3 4 2 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 9 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02598_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK -0.0016 2 C1 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0659 3 C2 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 4 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 5 C3 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3481 6 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2012 7 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1523 8 C4 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1436 9 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2675 10 C5 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1072 11 C6 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 12 C7 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0286 13 H 3.4780 2.2670 0.5810 H 1 UNK 0.0332 @BOND 1 1 10 1 2 1 13 1 3 2 3 1 4 2 8 1 5 4 5 2 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 1 13 11 12 1 @MOLECULE FDBF02598_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3140 1.8870 -0.0070 O.2 1 UNK -0.2447 2 C -4.6160 0.8950 0.1500 C.ar 1 UNK 0.3481 3 N -3.2290 0.8590 0.3650 N.ar 1 UNK -0.2015 4 N1 -2.8010 -0.4360 0.4950 N.ar 1 UNK -0.1524 5 C1 -3.8840 -1.1450 0.3660 C.ar 1 UNK 0.1436 6 N2 -5.0090 -0.4300 0.1540 N.ar 1 UNK -0.2672 7 C2 -2.3170 1.9660 0.4500 C.3 1 UNK 0.1278 8 C3 -1.7310 2.3470 -0.9080 C.3 1 UNK 0.0002 9 C4 -3.9080 -2.6350 0.4340 C.3 1 UNK 0.0659 10 C5 -3.7050 -3.2320 -0.9440 C.3 1 UNK 0.0084 11 C6 -6.3630 -0.9180 -0.0330 C.3 1 UNK 0.1118 12 C7 -7.0930 -1.0330 1.2940 C.3 1 UNK 0.0267 13 H -1.1430 1.5520 -1.3890 H 1 UNK 0.0333 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 9 1 9 6 11 1 10 7 8 1 11 8 13 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF02599_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK -0.0016 2 C1 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0660 3 C2 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 4 C3 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1073 5 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2428 6 C4 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3688 7 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.0885 8 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1304 9 C5 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1456 10 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2660 11 H 3.4780 2.2670 0.5810 H 1 UNK 0.0332 @BOND 1 1 4 1 2 1 11 1 3 2 3 1 4 2 9 1 5 4 10 1 6 5 6 2 7 6 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02599_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK -0.0016 2 C1 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0659 3 C2 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 4 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 5 C3 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3481 6 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1991 7 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1523 8 C4 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1436 9 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2675 10 C5 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1072 11 C6 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1587 12 H 3.4780 2.2670 0.5810 H 1 UNK 0.0332 @BOND 1 1 10 1 2 1 12 1 3 2 3 1 4 2 8 1 5 4 5 2 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 1 @MOLECULE FDBF02599_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.1618 2 C1 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0660 3 C2 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 4 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.3799 5 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2428 6 C3 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3688 7 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.0885 8 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1304 9 C4 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1457 10 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2630 11 C5 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1434 12 H 2.2620 2.6560 0.6300 H 1 UNK 0.2105 @BOND 1 1 11 1 2 1 4 1 3 2 3 1 4 2 9 1 5 4 12 1 6 5 6 2 7 6 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 @MOLECULE FDBF02599_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.2066 2 C1 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0659 3 C2 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 4 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.2182 5 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2450 6 C3 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3449 7 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2265 8 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1558 9 C4 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1434 10 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2646 11 C5 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1472 12 H 2.9370 -2.7790 1.1150 H 1 UNK 0.1937 @BOND 1 1 11 1 2 1 4 1 3 2 3 1 4 2 9 1 5 5 6 2 6 6 10 ar 7 6 7 ar 8 7 8 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 10 11 1 @MOLECULE FDBF02599_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.1618 2 C1 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0659 3 C2 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 4 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.3799 5 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 6 C3 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3482 7 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1991 8 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1523 9 C4 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1437 10 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2646 11 C5 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1434 12 C6 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1587 13 H 2.2620 2.6560 0.6300 H 1 UNK 0.2105 @BOND 1 1 11 1 2 1 4 1 3 2 3 1 4 2 9 1 5 4 13 1 6 5 6 2 7 6 10 ar 8 6 7 ar 9 7 8 ar 10 7 12 1 11 8 9 ar 12 9 10 ar 13 10 11 1 @MOLECULE FDBF02599_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1910 2.2890 -0.2560 C.3 1 UNK 0.2066 2 C1 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0659 3 C2 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 4 O 3.2690 2.2600 0.8260 O.3 1 UNK -0.2182 5 O1 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 6 C3 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3479 7 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2055 8 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1526 9 C4 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1437 10 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2644 11 C5 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1472 12 C6 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1068 13 H 1.7080 -2.8540 1.4190 H 1 UNK 0.0590 @BOND 1 1 11 1 2 1 4 1 3 2 3 1 4 2 9 1 5 5 6 2 6 6 10 ar 7 6 7 ar 8 7 8 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 10 11 1 13 12 13 1 @MOLECULE FDBF02599_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3140 1.8870 -0.0070 O.2 1 UNK -0.2450 2 C -4.6160 0.8950 0.1500 C.ar 1 UNK 0.3448 3 N -3.2290 0.8590 0.3650 N.ar 1 UNK -0.2266 4 N1 -2.8010 -0.4360 0.4950 N.ar 1 UNK -0.1558 5 C1 -3.8840 -1.1450 0.3660 C.ar 1 UNK 0.1433 6 N2 -5.0090 -0.4300 0.1540 N.ar 1 UNK -0.2673 7 C2 -3.9080 -2.6350 0.4340 C.3 1 UNK 0.0659 8 C3 -3.7050 -3.2320 -0.9440 C.3 1 UNK 0.0084 9 C4 -6.3630 -0.9180 -0.0330 C.3 1 UNK 0.1118 10 C5 -7.0930 -1.0330 1.2940 C.3 1 UNK 0.0267 11 H -2.5310 1.7060 0.4300 H 1 UNK 0.1937 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 6 9 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF02599_H_8 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3140 1.8870 -0.0070 O.2 1 UNK -0.2447 2 C -4.6160 0.8950 0.1500 C.ar 1 UNK 0.3478 3 N -3.2290 0.8590 0.3650 N.ar 1 UNK -0.2055 4 N1 -2.8010 -0.4360 0.4950 N.ar 1 UNK -0.1526 5 C1 -3.8840 -1.1450 0.3660 C.ar 1 UNK 0.1436 6 N2 -5.0090 -0.4300 0.1540 N.ar 1 UNK -0.2672 7 C2 -2.3170 1.9660 0.4500 C.3 1 UNK 0.1068 8 C3 -3.9080 -2.6350 0.4340 C.3 1 UNK 0.0659 9 C4 -3.7050 -3.2320 -0.9440 C.3 1 UNK 0.0084 10 C5 -6.3630 -0.9180 -0.0330 C.3 1 UNK 0.1118 11 C6 -7.0930 -1.0330 1.2940 C.3 1 UNK 0.0267 12 H -1.8950 2.2410 -0.5280 H 1 UNK 0.0590 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 9 6 10 1 10 7 12 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF02600_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0657 2 C1 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 3 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2450 4 C2 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3448 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2014 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1526 7 C3 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1403 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2929 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 10 C5 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0265 11 C6 0.5080 -2.6640 0.1570 C.3 1 UNK 0.0021 12 H 4.9970 0.8230 -0.1160 H 1 UNK 0.1716 @BOND 1 1 2 1 2 1 7 1 3 3 4 2 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 ar 9 7 8 ar 10 8 12 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02600_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0677 2 C1 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0085 3 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2429 4 C2 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3670 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.1997 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1506 7 C3 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1635 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.1744 9 C4 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1320 10 C5 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0220 11 C6 0.5080 -2.6640 0.1570 C.3 1 UNK -0.0243 12 H -0.5630 -2.4850 0.3320 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 3 4 2 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 ar 9 7 8 ar 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02600_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0659 2 C1 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 3 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 4 C2 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3478 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2012 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1524 7 C3 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1433 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2715 9 C4 5.1640 1.1320 -0.1200 C.3 1 UNK 0.0862 10 C5 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1323 11 C6 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0265 12 C7 0.5080 -2.6640 0.1570 C.3 1 UNK 0.0021 13 H 4.4590 1.9700 -0.2190 H 1 UNK 0.0572 @BOND 1 1 2 1 2 1 7 1 3 3 4 2 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 9 1 11 9 13 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF02600_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5040 -0.5660 -2.5440 C.3 1 UNK 0.0659 2 C1 5.8750 -1.0970 -2.9090 C.3 1 UNK 0.0084 3 O 4.0810 -0.4330 2.1910 O.2 1 UNK -0.2447 4 C2 4.0070 -0.7970 1.0260 C.ar 1 UNK 0.3481 5 N 3.4250 -1.9780 0.5400 N.ar 1 UNK -0.2012 6 N1 3.5350 -2.0380 -0.8240 N.ar 1 UNK -0.1523 7 C3 4.1540 -0.9390 -1.1430 C.ar 1 UNK 0.1437 8 N2 4.4750 -0.1440 -0.1000 N.ar 1 UNK -0.2651 9 C4 5.1640 1.1320 -0.1200 C.3 1 UNK 0.1363 10 C5 2.7880 -3.0250 1.2910 C.3 1 UNK 0.1319 11 C6 1.2890 -2.7880 1.4690 C.3 1 UNK 0.0220 12 C7 0.5080 -2.6640 0.1570 C.3 1 UNK -0.0243 13 H -0.5630 -2.4850 0.3320 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 3 4 2 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 9 1 11 10 11 1 12 11 12 1 13 12 13 1 @MOLECULE FDBF02602_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1190 -2.2960 0.7910 O.2 1 UNK -0.2957 2 C -0.0340 -1.2180 0.2170 C.2 1 UNK 0.1514 3 Cl -3.0770 2.9470 -0.1110 Cl 1 UNK -0.0822 4 C1 -2.8480 1.2430 -0.0390 C.ar 1 UNK 0.0578 5 C2 -1.5600 0.7150 0.0590 C.ar 1 UNK 0.0139 6 C3 -1.4110 -0.6520 0.1140 C.ar 1 UNK 0.0317 7 C4 -2.4780 -1.5200 0.0780 C.ar 1 UNK 0.0026 8 C5 -3.7660 -0.9920 -0.0190 C.ar 1 UNK 0.0009 9 C6 -3.9500 0.3900 -0.0780 C.ar 1 UNK 0.0114 10 H 0.8110 -0.6730 -0.2290 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 10 1 3 2 6 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02604_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2900 -0.5290 0.8330 C.3 1 UNK 0.1331 2 C1 2.4240 -1.5420 0.9330 C.3 1 UNK 0.0269 3 N 1.5730 0.4180 -0.2450 N.3 1 UNK -0.2391 4 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2868 5 C2 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.2241 6 H 1.6700 -0.1090 -1.2050 H 1 UNK 0.1418 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 3 6 1 5 4 5 2 @MOLECULE FDBF02604_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2900 -0.5290 0.8330 C.3 1 UNK 0.1331 2 C1 2.4240 -1.5420 0.9330 C.3 1 UNK 0.0269 3 N 1.5730 0.4180 -0.2450 N.3 1 UNK -0.2391 4 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2868 5 C2 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.2241 6 H 2.4870 0.9890 -0.0250 H 1 UNK 0.1418 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 3 6 1 5 4 5 2 @MOLECULE FDBF02604_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2900 -0.5290 0.8330 C.3 1 UNK 0.1450 2 C1 2.4240 -1.5420 0.9330 C.3 1 UNK 0.0282 3 N 1.5730 0.4180 -0.2450 N.3 1 UNK -0.1253 4 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2989 5 C2 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.1463 6 H -0.9280 -0.6380 0.3250 H 1 UNK 0.1048 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 5 2 5 5 6 1 @MOLECULE FDBF02604_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1370 -0.4630 -0.4020 C.3 1 UNK 0.1331 2 C1 1.8690 -1.3510 -1.4010 C.3 1 UNK 0.0269 3 N 2.0390 -0.0990 0.6780 N.3 1 UNK -0.2391 4 O 0.1190 -2.2960 0.7910 O.2 1 UNK -0.2868 5 C2 -0.0340 -1.2180 0.2170 C.2 1 UNK 0.2241 6 H 2.9060 0.4540 0.2880 H 1 UNK 0.1418 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 6 1 5 4 5 2 @MOLECULE FDBF02604_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1370 -0.4630 -0.4020 C.3 1 UNK 0.1450 2 C1 1.8690 -1.3510 -1.4010 C.3 1 UNK 0.0282 3 N 2.0390 -0.0990 0.6780 N.3 1 UNK -0.1253 4 O 0.1190 -2.2960 0.7910 O.2 1 UNK -0.2989 5 C2 -0.0340 -1.2180 0.2170 C.2 1 UNK 0.1463 6 H -1.0490 -0.8010 0.1410 H 1 UNK 0.1048 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 5 2 5 5 6 1 @MOLECULE FDBF02605_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7020 -0.2830 -1.5220 C.3 1 UNK 0.0689 2 C1 1.9320 0.6740 -2.6460 C.3 1 UNK 0.0185 3 C2 1.2900 -0.5290 0.8330 C.3 1 UNK 0.1198 4 C3 2.4240 -1.5420 0.9330 C.3 1 UNK 0.0256 5 N 1.5730 0.4180 -0.2450 N.3 1 UNK -0.2923 6 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2868 7 C4 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.2228 8 H 2.4870 0.9890 -0.0250 H 1 UNK 0.1236 @BOND 1 1 2 1 2 1 5 1 3 3 5 1 4 3 7 1 5 3 4 1 6 5 8 1 7 6 7 2 @MOLECULE FDBF02605_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7020 -0.2830 -1.5220 C.3 1 UNK 0.0892 2 C1 1.9320 0.6740 -2.6460 C.3 1 UNK 0.0203 3 C2 1.2900 -0.5290 0.8330 C.3 1 UNK 0.1260 4 C3 2.4240 -1.5420 0.9330 C.3 1 UNK 0.0264 5 N 1.5730 0.4180 -0.2450 N.3 1 UNK -0.2124 6 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2989 7 C4 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.1447 8 H -0.9280 -0.6380 0.3250 H 1 UNK 0.1047 @BOND 1 1 2 1 2 1 5 1 3 3 5 1 4 3 7 1 5 3 4 1 6 6 7 2 7 7 8 1 @MOLECULE FDBF02605_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2900 -0.5290 0.8330 C.3 1 UNK 0.1198 2 C1 2.4240 -1.5420 0.9330 C.3 1 UNK 0.0256 3 N 1.5730 0.4180 -0.2450 N.3 1 UNK -0.2923 4 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2868 5 C2 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.2228 6 C3 2.7890 1.1770 0.0480 C.3 1 UNK 0.0689 7 C4 2.6770 1.9010 1.3500 C.3 1 UNK 0.0185 8 H 1.6700 -0.1090 -1.2050 H 1 UNK 0.1236 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 3 8 1 5 3 6 1 6 4 5 2 7 6 7 1 @MOLECULE FDBF02605_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1370 -0.4630 -0.4020 C.3 1 UNK 0.1259 2 C1 1.8690 -1.3510 -1.4010 C.3 1 UNK 0.0264 3 C2 3.1950 0.6380 0.1580 C.3 1 UNK 0.0599 4 C3 3.6900 1.6010 1.2430 C.3 1 UNK 0.0175 5 C4 4.2970 -0.3670 -0.1950 C.3 1 UNK 0.0175 6 C5 2.7780 1.4230 -1.0920 C.3 1 UNK 0.0175 7 N 2.0390 -0.0990 0.6780 N.3 1 UNK -0.2151 8 O 0.1190 -2.2960 0.7910 O.2 1 UNK -0.2989 9 C6 -0.0340 -1.2180 0.2170 C.2 1 UNK 0.1447 10 H -1.0490 -0.8010 0.1410 H 1 UNK 0.1047 @BOND 1 1 2 1 2 1 9 1 3 1 7 1 4 3 6 1 5 3 5 1 6 3 7 1 7 3 4 1 8 8 9 2 9 9 10 1 @MOLECULE FDBF02606_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1370 -0.4630 -0.4020 C.3 1 UNK 0.1301 2 C1 1.8690 -1.3510 -1.4010 C.3 1 UNK 0.0268 3 N 2.0390 -0.0990 0.6780 N.3 1 UNK -0.2392 4 O 0.1190 -2.2960 0.7910 O.2 1 UNK -0.2899 5 C2 -0.0340 -1.2180 0.2170 C.2 1 UNK 0.1884 6 Cl -3.0770 2.9470 -0.1110 Cl 1 UNK -0.0822 7 C3 -2.8480 1.2430 -0.0390 C.ar 1 UNK 0.0578 8 C4 -1.5600 0.7150 0.0590 C.ar 1 UNK 0.0143 9 C5 -1.4110 -0.6520 0.1140 C.ar 1 UNK 0.0369 10 C6 -2.4780 -1.5200 0.0780 C.ar 1 UNK 0.0029 11 C7 -3.7660 -0.9920 -0.0190 C.ar 1 UNK 0.0010 12 C8 -3.9500 0.3900 -0.0780 C.ar 1 UNK 0.0114 13 H 2.9060 0.4540 0.2880 H 1 UNK 0.1418 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 13 1 5 4 5 2 6 5 9 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF02607_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0887 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0211 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.0377 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1310 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK -0.0096 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0127 7 O 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4720 8 C6 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.2524 9 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.1281 10 H 4.6420 2.0420 0.0040 H 1 UNK 0.0661 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 5 10 1 10 7 8 1 @MOLECULE FDBF02607_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0613 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0189 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.0382 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1388 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.0382 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0189 7 O 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4714 8 C6 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.2525 9 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2653 10 H 0.0440 0.7190 -0.5530 H 1 UNK 0.1700 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 10 9 10 1 @MOLECULE FDBF02608_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0915 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0099 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK -0.0407 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.0287 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.1395 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0549 7 O 4.7660 2.2730 0.0220 O.3 1 UNK -0.4714 8 C6 4.9250 2.8250 1.3270 C.3 1 UNK 0.2525 9 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.1280 10 H 4.7170 -2.2890 -0.0470 H 1 UNK 0.0631 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 7 1 10 7 8 1 @MOLECULE FDBF02608_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0641 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0160 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.0044 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.0370 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.1400 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0527 7 O 4.7660 2.2730 0.0220 O.3 1 UNK -0.4714 8 C6 4.9250 2.8250 1.3270 C.3 1 UNK 0.2525 9 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2652 10 H 0.0440 0.7190 -0.5530 H 1 UNK 0.1700 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF02608_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0641 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0527 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1400 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.0370 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.0044 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0160 7 O 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4714 8 C6 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2525 9 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2652 10 H 0.0440 0.7190 -0.5530 H 1 UNK 0.1700 @BOND 1 1 9 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 9 10 1 @MOLECULE FDBF02608_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.7130 1.3220 0.8980 N.pl3 1 UNK -0.1286 2 C -3.3840 1.1430 0.4560 C.ar 1 UNK 0.0844 3 C1 -2.9000 -0.1230 0.1230 C.ar 1 UNK -0.0280 4 C2 -1.5830 -0.2740 -0.3120 C.ar 1 UNK -0.0039 5 C3 -0.7780 0.8440 -0.4040 C.ar 1 UNK 0.0364 6 C4 -1.2340 2.1060 -0.0800 C.ar 1 UNK 0.1400 7 C5 -2.5500 2.2570 0.3540 C.ar 1 UNK 0.0543 8 O -0.4350 3.2060 -0.1720 O.3 1 UNK -0.4714 9 C6 0.3210 3.5570 0.9850 C.3 1 UNK 0.2525 10 H -3.5370 -1.0160 0.1950 H 1 UNK 0.0644 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 6 8 1 9 6 7 ar 10 8 9 1 @MOLECULE FDBF02608_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8740 -1.1990 -0.6610 O.3 1 UNK -0.4720 2 N 4.7430 3.0830 0.4750 N.pl3 1 UNK -0.1280 3 C 3.6230 2.2760 0.1810 C.ar 1 UNK 0.0921 4 C1 3.7940 0.9210 -0.0990 C.ar 1 UNK 0.0543 5 C2 2.6870 0.1240 -0.3900 C.ar 1 UNK 0.1323 6 C3 1.4090 0.6820 -0.4010 C.ar 1 UNK -0.0109 7 C4 1.2380 2.0380 -0.1210 C.ar 1 UNK -0.0040 8 C5 2.3450 2.8350 0.1700 C.ar 1 UNK 0.0176 9 C6 3.4770 -1.9900 0.3610 C.3 1 UNK 0.2524 10 H 0.5260 0.0670 -0.6290 H 1 UNK 0.0661 @BOND 1 1 5 1 2 1 9 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 10 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF02608_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8740 -1.1990 -0.6610 O.3 1 UNK -0.4799 2 N 4.7430 3.0830 0.4750 N.pl3 1 UNK -0.1280 3 C 3.6230 2.2760 0.1810 C.ar 1 UNK 0.0921 4 C1 3.7940 0.9210 -0.0990 C.ar 1 UNK 0.0549 5 C2 2.6870 0.1240 -0.3900 C.ar 1 UNK 0.1394 6 C3 1.4090 0.6820 -0.4010 C.ar 1 UNK 0.0370 7 C4 1.2380 2.0380 -0.1210 C.ar 1 UNK 0.0045 8 C5 2.3450 2.8350 0.1700 C.ar 1 UNK 0.0183 9 C6 3.4770 -1.9900 0.3610 C.3 1 UNK 0.1805 10 H 3.1120 -3.0240 0.2710 H 1 UNK 0.0811 @BOND 1 1 5 1 2 1 9 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF02609_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0917 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0580 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1731 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1647 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK -0.0066 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0129 7 O 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4683 8 C6 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2526 9 O1 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4690 10 C7 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.2526 11 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.1280 12 H 4.6420 2.0420 0.0040 H 1 UNK 0.0662 @BOND 1 1 11 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 4 9 1 9 5 6 ar 10 5 12 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF02609_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0643 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0558 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1737 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1725 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.0414 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0191 7 O 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4683 8 C6 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2526 9 O1 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4684 10 C7 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.2526 11 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2652 12 H 0.0440 0.7190 -0.5530 H 1 UNK 0.1700 @BOND 1 1 11 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 4 9 1 9 5 6 ar 10 7 8 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF02609_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0643 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0191 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.0414 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1725 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.1737 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0558 7 O 4.7660 2.2730 0.0220 O.3 1 UNK -0.4683 8 C6 4.9250 2.8250 1.3270 C.3 1 UNK 0.2526 9 O1 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4684 10 C7 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.2526 11 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2652 12 H 0.0440 0.7190 -0.5530 H 1 UNK 0.1700 @BOND 1 1 11 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 5 7 1 10 7 8 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF02611_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK 0.0866 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0651 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0192 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.0382 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1388 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.0382 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0192 8 O 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4714 9 C7 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.2525 10 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2422 11 H -1.2160 0.7440 -0.6630 H 1 UNK 0.0557 @BOND 1 1 11 1 2 1 10 1 3 2 10 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 8 1 10 6 7 ar 11 8 9 1 @MOLECULE FDBF02611_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK 0.1355 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0650 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0192 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.0376 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1310 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK -0.0097 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0107 8 O 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4720 9 C7 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.2524 10 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2357 11 H 4.6420 2.0420 0.0040 H 1 UNK 0.0661 @BOND 1 1 10 1 2 2 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 9 6 7 ar 10 6 11 1 11 8 9 1 @MOLECULE FDBF02612_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0951 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0545 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1352 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.0232 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.1352 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0545 7 O 4.7660 2.2730 0.0220 O.3 1 UNK -0.4719 8 C6 4.9250 2.8250 1.3270 C.3 1 UNK 0.2524 9 O1 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4719 10 C7 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2524 11 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.1279 12 H 5.9280 -0.1040 0.1260 H 1 UNK 0.0691 @BOND 1 1 11 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 4 12 1 9 5 6 ar 10 5 7 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF02612_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0671 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0529 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1430 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.0738 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.1430 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0529 7 O 4.7660 2.2730 0.0220 O.3 1 UNK -0.4713 8 C6 4.9250 2.8250 1.3270 C.3 1 UNK 0.2525 9 O1 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4713 10 C7 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2525 11 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2651 12 H 0.0440 0.7190 -0.5530 H 1 UNK 0.1700 @BOND 1 1 11 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 7 1 10 7 8 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF02613_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK 0.0866 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0682 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0561 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1737 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1725 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.0414 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0194 8 O 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4683 9 C7 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2526 10 O1 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4684 11 C8 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.2526 12 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2421 13 H -1.2160 0.7440 -0.6630 H 1 UNK 0.0557 @BOND 1 1 13 1 2 1 12 1 3 2 12 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 8 1 8 4 5 ar 9 5 6 ar 10 5 10 1 11 6 7 ar 12 8 9 1 13 10 11 1 @MOLECULE FDBF02613_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK 0.1355 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0680 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0561 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1731 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.1647 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK -0.0066 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0109 8 O 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4683 9 C7 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2526 10 O1 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4690 11 C8 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.2526 12 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2356 13 H 4.6420 2.0420 0.0040 H 1 UNK 0.0662 @BOND 1 1 12 1 2 2 12 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 5 10 1 10 6 7 ar 11 6 13 1 12 8 9 1 13 10 11 1 @MOLECULE FDBF02614_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0673 2 C1 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0560 3 C2 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1767 4 C3 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.2061 5 C4 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.1767 6 C5 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0560 7 O 4.7660 2.2730 0.0220 O.3 1 UNK -0.4682 8 C6 4.9250 2.8250 1.3270 C.3 1 UNK 0.2526 9 O1 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4682 10 C7 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2526 11 O2 6.1900 -0.1000 0.1560 O.3 1 UNK -0.4654 12 C8 6.9800 -0.0720 -1.0300 C.3 1 UNK 0.2528 13 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2651 14 H 0.0440 0.7190 -0.5530 H 1 UNK 0.1700 @BOND 1 1 13 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 4 11 1 9 5 6 ar 10 5 7 1 11 7 8 1 12 9 10 1 13 11 12 1 14 13 14 1 @MOLECULE FDBF02615_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK 0.0866 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0710 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0532 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1430 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.0738 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.1430 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0532 8 O 4.7660 2.2730 0.0220 O.3 1 UNK -0.4713 9 C7 4.9250 2.8250 1.3270 C.3 1 UNK 0.2525 10 O1 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4713 11 C8 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2525 12 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2420 13 H -1.2160 0.7440 -0.6630 H 1 UNK 0.0557 @BOND 1 1 13 1 2 1 12 1 3 2 12 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 10 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 6 8 1 12 8 9 1 13 10 11 1 @MOLECULE FDBF02615_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK 0.1355 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0714 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0525 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1351 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.0232 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.1351 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0525 8 O 4.7660 2.2730 0.0220 O.3 1 UNK -0.4719 9 C7 4.9250 2.8250 1.3270 C.3 1 UNK 0.2524 10 O1 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4719 11 C8 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2524 12 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2355 13 H 5.9280 -0.1040 0.1260 H 1 UNK 0.0691 @BOND 1 1 12 1 2 2 12 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 5 13 1 10 6 7 ar 11 6 8 1 12 8 9 1 13 10 11 1 @MOLECULE FDBF02616_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8080 -0.4190 0.2390 N.4 1 UNK 0.3868 2 C 1.6440 -1.6380 -0.6580 C.3 1 UNK -0.1003 3 C1 3.1250 -0.5200 0.9950 C.3 1 UNK -0.1003 4 Br -0.3940 2.6050 0.6730 Br 1 UNK -0.0494 5 C2 -1.2640 0.9690 0.2680 C.ar 1 UNK 0.0286 6 C3 -0.6870 -0.2610 0.5690 C.ar 1 UNK -0.0370 7 C4 -1.3510 -1.4450 0.2590 C.ar 1 UNK -0.0058 8 C5 -2.6010 -1.3980 -0.3570 C.ar 1 UNK -0.0004 9 C6 -3.1830 -0.1670 -0.6600 C.ar 1 UNK 0.0005 10 C7 -2.5140 1.0160 -0.3480 C.ar 1 UNK 0.0063 11 C8 0.6560 -0.3610 1.2320 C.3 1 UNK -0.0496 12 H 1.8070 0.4920 -0.3770 H 1 UNK -0.0794 @BOND 1 1 2 1 2 1 12 1 3 1 3 1 4 1 11 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02617_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 Br 1.8250 -1.4120 -0.0430 Br 1 UNK -0.0684 2 C 0.7440 0.1020 0.5300 C.3 1 UNK 0.1147 3 Cl 1.4930 1.6010 -0.0490 Cl 1 UNK -0.1071 4 H -0.2840 -0.0020 0.1510 H 1 UNK 0.0608 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 @MOLECULE FDBF02618_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3090 0.5880 1.6150 C.3 1 UNK -0.0238 2 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.2231 3 C1 4.5550 1.7020 1.1280 C.3 1 UNK 0.1542 4 C2 3.3140 1.0120 0.5540 C.3 1 UNK 0.0288 5 C3 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0352 6 C4 5.1960 0.4220 -0.8510 C.3 1 UNK 0.1546 7 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.2231 8 C5 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0657 9 H 1.9310 1.4560 2.1750 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 9 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 1 @MOLECULE FDBF02618_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3090 0.5880 1.6150 C.3 1 UNK 0.0024 2 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.2231 3 C1 4.5550 1.7020 1.1280 C.3 1 UNK 0.1542 4 C2 3.3140 1.0120 0.5540 C.3 1 UNK 0.0290 5 C3 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0107 6 C4 5.1960 0.4220 -0.8510 C.3 1 UNK 0.1507 7 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.2234 8 C5 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0654 9 H 3.2460 -0.5950 -0.9740 H 1 UNK 0.0341 @BOND 1 1 4 1 2 2 3 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 9 1 7 5 6 1 8 6 7 1 9 6 8 1 @MOLECULE FDBF02618_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8830 -13.6620 0.3320 C.3 1 UNK -0.0238 2 C1 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0657 3 C2 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1546 4 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2231 5 C3 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0352 6 C4 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0288 7 C5 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1542 8 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2231 9 H 5.5280 -13.2910 -0.4790 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 6 1 3 2 7 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02618_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8830 -13.6620 0.3320 C.3 1 UNK 0.0024 2 C1 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0654 3 C2 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1507 4 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2234 5 C3 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0107 6 C4 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0290 7 C5 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1542 8 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2231 9 H 4.2950 -16.5810 0.3280 H 1 UNK 0.0341 @BOND 1 1 6 1 2 2 7 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 6 1 7 5 9 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02618_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 2 C -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1542 3 C1 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0290 4 C2 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0107 5 C3 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1507 6 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2234 7 C4 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0654 8 C5 -1.0610 1.7460 0.6650 C.3 1 UNK 0.0024 9 H -3.6280 0.2570 0.8500 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 9 1 8 5 7 1 9 5 6 1 @MOLECULE FDBF02618_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 2 C -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1542 3 C1 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0288 4 C2 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0352 5 C3 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1546 6 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 7 C4 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 8 C5 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0238 9 H -0.5390 2.7110 0.7320 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 7 1 8 5 6 1 9 8 9 1 @MOLECULE FDBF02618_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2231 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1542 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0290 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0107 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1507 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2234 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0654 8 C5 4.2200 0.0770 -0.7710 C.3 1 UNK 0.0024 9 H 6.8740 0.0620 -0.2100 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 9 1 8 5 6 1 9 5 7 1 @MOLECULE FDBF02618_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2231 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1542 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0288 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0352 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1546 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2231 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0657 8 C5 4.2200 0.0770 -0.7710 C.3 1 UNK -0.0238 9 H 3.1810 -0.2380 -0.9430 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 8 9 1 @MOLECULE FDBF02619_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3090 0.5880 1.6150 C.3 1 UNK -0.0234 2 C1 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0239 3 C2 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.0048 4 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.2231 5 C3 4.5550 1.7020 1.1280 C.3 1 UNK 0.1546 6 C4 3.3140 1.0120 0.5540 C.3 1 UNK 0.0328 7 C5 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0546 8 C6 5.1960 0.4220 -0.8510 C.3 1 UNK 0.1585 9 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.2227 10 C7 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0661 11 H 1.9310 1.4560 2.1750 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 11 1 3 2 3 2 4 2 7 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 10 1 @MOLECULE FDBF02619_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3090 0.5880 1.6150 C.3 1 UNK 0.0030 2 C1 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0327 3 C2 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.0573 4 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.2231 5 C3 4.5550 1.7020 1.1280 C.3 1 UNK 0.1549 6 C4 3.3140 1.0120 0.5540 C.3 1 UNK 0.0370 7 C5 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0543 8 C6 5.1960 0.4220 -0.8510 C.3 1 UNK 0.1585 9 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.2227 10 C7 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0661 11 H 1.9380 -2.4590 -2.0180 H 1 UNK 0.0621 @BOND 1 1 6 1 2 2 3 2 3 2 7 1 4 3 11 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 10 1 @MOLECULE FDBF02619_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8830 -13.6620 0.3320 C.3 1 UNK -0.0234 2 C1 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0661 3 C2 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1585 4 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2227 5 C3 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0546 6 C4 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0328 7 C5 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1546 8 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2231 9 C6 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0239 10 C7 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0048 11 H 5.5280 -13.2910 -0.4790 H 1 UNK 0.0313 @BOND 1 1 11 1 2 1 6 1 3 2 7 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 6 1 8 5 9 1 9 6 7 1 10 7 8 1 11 9 10 2 @MOLECULE FDBF02619_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8830 -13.6620 0.3320 C.3 1 UNK 0.0030 2 C1 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0661 3 C2 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1585 4 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2227 5 C3 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0543 6 C4 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0370 7 C5 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1549 8 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2231 9 C6 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0327 10 C7 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0573 11 H 6.2650 -18.0030 0.8140 H 1 UNK 0.0621 @BOND 1 1 6 1 2 2 7 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 6 1 7 5 9 1 8 6 7 1 9 7 8 1 10 9 10 2 11 10 11 1 @MOLECULE FDBF02619_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2231 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1549 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0370 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0543 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1585 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2227 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0661 8 C5 6.9600 0.3670 0.0390 C.2 1 UNK -0.0327 9 C6 7.0980 1.6090 -0.4280 C.2 1 UNK -0.0573 10 C7 4.2200 0.0770 -0.7710 C.3 1 UNK 0.0030 11 H 7.3290 2.4450 0.2500 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 10 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 7 1 10 8 9 2 11 9 11 1 @MOLECULE FDBF02619_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2231 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1546 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0328 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0546 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1585 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2227 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0661 8 C5 6.9600 0.3670 0.0390 C.2 1 UNK -0.0239 9 C6 7.0980 1.6090 -0.4280 C.2 1 UNK -0.0048 10 C7 4.2200 0.0770 -0.7710 C.3 1 UNK -0.0234 11 H 3.1810 -0.2380 -0.9430 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 10 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 7 1 10 8 9 2 11 10 11 1 @MOLECULE FDBF02620_H_10 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2231 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1549 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0374 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0358 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1546 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2231 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0657 8 C5 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0350 9 C6 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0574 10 C7 4.2200 0.0770 -0.7710 C.3 1 UNK 0.0280 11 H 0.9050 -0.7860 -0.1650 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 10 1 6 4 5 1 7 5 6 1 8 5 7 1 9 8 10 1 10 8 9 2 11 9 11 1 @MOLECULE FDBF02620_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3090 0.5880 1.6150 C.3 1 UNK 0.0280 2 C1 1.7930 1.7710 2.3780 C.2 1 UNK -0.0350 3 C2 0.7300 2.4960 2.0000 C.2 1 UNK -0.0574 4 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.2231 5 C3 4.5550 1.7020 1.1280 C.3 1 UNK 0.1549 6 C4 3.3140 1.0120 0.5540 C.3 1 UNK 0.0374 7 C5 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0358 8 C6 5.1960 0.4220 -0.8510 C.3 1 UNK 0.1546 9 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.2231 10 C7 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0657 11 H 0.1410 2.2880 1.0940 H 1 UNK 0.0621 @BOND 1 1 6 1 2 1 2 1 3 2 3 2 4 3 11 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 10 1 @MOLECULE FDBF02620_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0350 2 C1 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0574 3 C2 4.8830 -13.6620 0.3320 C.3 1 UNK 0.0280 4 C3 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0657 5 C4 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1546 6 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2231 7 C5 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0358 8 C6 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0374 9 C7 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1549 10 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2231 11 H 6.9590 -14.9160 -0.9610 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 3 1 3 2 11 1 4 3 8 1 5 4 9 1 6 4 5 1 7 5 7 1 8 5 6 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02620_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0261 2 C1 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0049 3 C2 4.8830 -13.6620 0.3320 C.3 1 UNK 0.0283 4 C3 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0654 5 C4 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1507 6 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2234 7 C5 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0110 8 C6 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0334 9 C7 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1546 10 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2231 11 H 4.2950 -16.5810 0.3280 H 1 UNK 0.0341 @BOND 1 1 2 2 2 1 3 1 3 3 8 1 4 4 9 1 5 4 5 1 6 5 7 1 7 5 6 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02620_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7880 0.1320 1.2200 C.3 1 UNK 0.0280 2 C1 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0350 3 C2 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0574 4 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 5 C3 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1546 6 C4 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0333 7 C5 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0373 8 C6 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1549 9 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 10 C7 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 11 C8 -1.0610 1.7460 0.6650 C.3 1 UNK 0.0027 12 H -3.0010 -2.5570 1.3280 H 1 UNK 0.0621 @BOND 1 1 7 1 2 1 2 1 3 2 3 2 4 3 12 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 8 1 11 8 10 1 12 8 9 1 @MOLECULE FDBF02620_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7880 0.1320 1.2200 C.3 1 UNK 0.0286 2 C1 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0261 3 C2 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0049 4 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 5 C3 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1542 6 C4 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0291 7 C5 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0370 8 C6 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1549 9 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 10 C7 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 11 C8 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0238 12 H -0.5390 2.7110 0.7320 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 2 1 3 2 3 2 4 4 5 1 5 5 10 1 6 5 6 1 7 6 7 1 8 6 11 1 9 7 8 1 10 8 10 1 11 8 9 1 12 11 12 1 @MOLECULE FDBF02620_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3340 3.0890 0.7580 C.3 1 UNK -0.0263 2 C1 -3.7880 0.1320 1.2200 C.3 1 UNK 0.0286 3 C2 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0261 4 C3 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0049 5 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 6 C4 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1545 7 C5 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0330 8 C6 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0373 9 C7 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1549 10 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 11 C8 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 12 C9 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0019 13 H 0.6320 3.0000 1.2780 H 1 UNK 0.0313 @BOND 1 1 12 1 2 1 13 1 3 2 8 1 4 2 3 1 5 3 4 2 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 7 12 1 11 8 9 1 12 9 11 1 13 9 10 1 @MOLECULE FDBF02620_H_7 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3340 3.0890 0.7580 C.3 1 UNK 0.0001 2 C1 -3.7880 0.1320 1.2200 C.3 1 UNK 0.0280 3 C2 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0350 4 C3 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0574 5 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 6 C4 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1546 7 C5 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0333 8 C6 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0373 9 C7 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1549 10 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 11 C8 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 12 C9 -1.0610 1.7460 0.6650 C.3 1 UNK 0.0026 13 H -3.0010 -2.5570 1.3280 H 1 UNK 0.0621 @BOND 1 1 12 1 2 2 8 1 3 2 3 1 4 3 4 2 5 4 13 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 7 12 1 11 8 9 1 12 9 11 1 13 9 10 1 @MOLECULE FDBF02620_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4040 1.3590 -1.0750 C.3 1 UNK 0.0283 2 O -5.2190 1.6460 -1.6540 O.3 1 UNK -0.2231 3 C1 -4.7920 1.8460 -0.3120 C.3 1 UNK 0.1546 4 C2 -3.4650 1.1450 -0.0070 C.3 1 UNK 0.0334 5 C3 -3.8970 -0.3230 0.1420 C.3 1 UNK 0.0110 6 C4 -5.2460 -0.2390 0.8760 C.3 1 UNK 0.1507 7 O1 -6.1640 -1.1750 0.3260 O.3 1 UNK -0.2234 8 C5 -5.7730 1.1890 0.6590 C.3 1 UNK 0.0654 9 C6 -2.0610 2.8120 -1.2220 C.2 1 UNK -0.0261 10 C7 -1.0670 3.4150 -0.5520 C.2 1 UNK -0.0049 11 H -3.1680 -0.9430 0.6840 H 1 UNK 0.0341 @BOND 1 1 9 1 2 1 4 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 11 1 8 5 6 1 9 6 7 1 10 6 8 1 11 9 10 2 @MOLECULE FDBF02620_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2231 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1546 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0334 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0110 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1507 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2234 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0654 8 C5 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0261 9 C6 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0049 10 C7 4.2200 0.0770 -0.7710 C.3 1 UNK 0.0283 11 H 6.8740 0.0620 -0.2100 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 10 1 6 4 5 1 7 4 11 1 8 5 6 1 9 5 7 1 10 8 10 1 11 8 9 2 @MOLECULE FDBF02621_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3090 0.5880 1.6150 C.3 1 UNK 0.0283 2 C1 1.7930 1.7710 2.3780 C.2 1 UNK -0.0350 3 C2 0.7300 2.4960 2.0000 C.2 1 UNK -0.0574 4 C3 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0238 5 C4 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.0048 6 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.2230 7 C5 4.5550 1.7020 1.1280 C.3 1 UNK 0.1552 8 C6 3.3140 1.0120 0.5540 C.3 1 UNK 0.0413 9 C7 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0553 10 C8 5.1960 0.4220 -0.8510 C.3 1 UNK 0.1586 11 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.2227 12 C9 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0661 13 H 0.1410 2.2880 1.0940 H 1 UNK 0.0621 @BOND 1 1 8 1 2 1 2 1 3 2 3 2 4 3 13 1 5 4 5 2 6 4 9 1 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 @MOLECULE FDBF02621_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0350 2 C1 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0574 3 C2 4.8830 -13.6620 0.3320 C.3 1 UNK 0.0283 4 C3 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0661 5 C4 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1586 6 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2227 7 C5 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0553 8 C6 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0413 9 C7 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1552 10 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2230 11 C8 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0238 12 C9 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0048 13 H 6.9590 -14.9160 -0.9610 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 3 1 3 2 13 1 4 3 8 1 5 4 9 1 6 4 5 1 7 5 7 1 8 5 6 1 9 7 8 1 10 7 11 1 11 8 9 1 12 9 10 1 13 11 12 2 @MOLECULE FDBF02621_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0261 2 C1 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0049 3 C2 4.8830 -13.6620 0.3320 C.3 1 UNK 0.0290 4 C3 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0661 5 C4 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1585 6 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2227 7 C5 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0546 8 C6 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0413 9 C7 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1552 10 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2230 11 C8 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0327 12 C9 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0573 13 H 6.2650 -18.0030 0.8140 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 3 1 3 3 8 1 4 4 9 1 5 4 5 1 6 5 7 1 7 5 6 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 1 12 11 12 2 13 12 13 1 @MOLECULE FDBF02621_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4040 1.3590 -1.0750 C.3 1 UNK 0.0290 2 O -5.2190 1.6460 -1.6540 O.3 1 UNK -0.2230 3 C1 -4.7920 1.8460 -0.3120 C.3 1 UNK 0.1552 4 C2 -3.4650 1.1450 -0.0070 C.3 1 UNK 0.0413 5 C3 -3.8970 -0.3230 0.1420 C.3 1 UNK 0.0546 6 C4 -5.2460 -0.2390 0.8760 C.3 1 UNK 0.1585 7 O1 -6.1640 -1.1750 0.3260 O.3 1 UNK -0.2227 8 C5 -5.7730 1.1890 0.6590 C.3 1 UNK 0.0661 9 C6 -2.9050 -1.1670 0.8800 C.2 1 UNK -0.0327 10 C7 -2.3330 -2.2670 0.3690 C.2 1 UNK -0.0573 11 C8 -2.0610 2.8120 -1.2220 C.2 1 UNK -0.0261 12 C9 -1.0670 3.4150 -0.5520 C.2 1 UNK -0.0049 13 H -1.6050 -2.8850 0.9150 H 1 UNK 0.0621 @BOND 1 1 11 1 2 1 4 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 7 1 10 6 8 1 11 9 10 2 12 10 13 1 13 11 12 2 @MOLECULE FDBF02621_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2230 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1552 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0413 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0546 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1585 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2227 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0661 8 C5 6.9600 0.3670 0.0390 C.2 1 UNK -0.0327 9 C6 7.0980 1.6090 -0.4280 C.2 1 UNK -0.0573 10 C7 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0261 11 C8 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0049 12 C9 4.2200 0.0770 -0.7710 C.3 1 UNK 0.0290 13 H 7.3290 2.4450 0.2500 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 12 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 7 1 10 8 9 2 11 9 13 1 12 10 12 1 13 10 11 2 @MOLECULE FDBF02621_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2230 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1552 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0413 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0553 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1586 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2227 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0661 8 C5 6.9600 0.3670 0.0390 C.2 1 UNK -0.0238 9 C6 7.0980 1.6090 -0.4280 C.2 1 UNK -0.0048 10 C7 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0350 11 C8 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0574 12 C9 4.2200 0.0770 -0.7710 C.3 1 UNK 0.0283 13 H 0.9050 -0.7860 -0.1650 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 12 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 7 1 10 8 9 2 11 10 12 1 12 10 11 2 13 11 13 1 @MOLECULE FDBF02622_H_10 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2231 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1549 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0374 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0358 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1546 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2231 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0657 8 C5 0.5270 -0.9010 -0.2280 C.3 1 UNK -0.0005 9 C6 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0309 10 C7 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0353 11 C8 4.2200 0.0770 -0.7710 C.3 1 UNK 0.0283 12 H -0.1520 -0.0800 0.0460 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 1 8 5 7 1 9 8 10 1 10 8 12 1 11 9 11 1 12 9 10 2 @MOLECULE FDBF02622_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3090 0.5880 1.6150 C.3 1 UNK 0.0280 2 C1 1.7930 1.7710 2.3780 C.2 1 UNK -0.0306 3 C2 0.7300 2.4960 2.0000 C.2 1 UNK -0.0304 4 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.2231 5 C3 4.5550 1.7020 1.1280 C.3 1 UNK 0.1546 6 C4 3.3140 1.0120 0.5540 C.3 1 UNK 0.0334 7 C5 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0110 8 C6 5.1960 0.4220 -0.8510 C.3 1 UNK 0.1507 9 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.2234 10 C7 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0654 11 C8 -0.0730 2.2120 0.7640 C.3 1 UNK 0.0303 12 H 3.2460 -0.5950 -0.9740 H 1 UNK 0.0341 @BOND 1 1 6 1 2 1 2 1 3 2 3 2 4 3 11 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 12 1 10 7 8 1 11 8 9 1 12 8 10 1 @MOLECULE FDBF02622_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0390 -15.2900 -0.8350 C.3 1 UNK -0.0005 2 C1 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0309 3 C2 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0353 4 C3 4.8830 -13.6620 0.3320 C.3 1 UNK 0.0283 5 C4 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0657 6 C5 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1546 7 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2231 8 C6 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0358 9 C7 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0374 10 C8 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1549 11 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2231 12 H 8.0790 -15.5590 -1.0710 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 12 1 3 2 3 2 4 2 4 1 5 4 9 1 6 5 10 1 7 5 6 1 8 6 8 1 9 6 7 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02622_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0390 -15.2900 -0.8350 C.3 1 UNK 0.0303 2 C1 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0306 3 C2 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0304 4 C3 4.8830 -13.6620 0.3320 C.3 1 UNK 0.0280 5 C4 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0654 6 C5 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1507 7 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2234 8 C6 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0110 9 C7 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0334 10 C8 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1546 11 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2231 12 H 4.2950 -16.5810 0.3280 H 1 UNK 0.0341 @BOND 1 1 3 1 2 2 3 2 3 2 4 1 4 4 9 1 5 5 10 1 6 5 6 1 7 6 8 1 8 6 7 1 9 8 9 1 10 8 12 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02622_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7880 0.1320 1.2200 C.3 1 UNK 0.0283 2 C1 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0309 3 C2 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0353 4 C3 -2.6120 -2.6300 1.3950 C.3 1 UNK -0.0005 5 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 6 C4 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1546 7 C5 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0358 8 C6 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0374 9 C7 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1549 10 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 11 C8 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 12 H -2.2600 -3.5620 0.9300 H 1 UNK 0.0361 @BOND 1 1 8 1 2 1 2 1 3 2 3 2 4 3 4 1 5 4 12 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF02622_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6120 -2.6300 1.3950 C.3 1 UNK -0.0005 2 C1 -3.7880 0.1320 1.2200 C.3 1 UNK 0.0283 3 C2 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0309 4 C3 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0353 5 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 6 C4 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1546 7 C5 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0333 8 C6 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0373 9 C7 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1549 10 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 11 C8 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 12 C9 -1.0610 1.7460 0.6650 C.3 1 UNK 0.0027 13 H -2.2600 -3.5620 0.9300 H 1 UNK 0.0361 @BOND 1 1 13 1 2 1 4 1 3 2 8 1 4 2 3 1 5 3 4 2 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 7 12 1 11 8 9 1 12 9 11 1 13 9 10 1 @MOLECULE FDBF02622_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6120 -2.6300 1.3950 C.3 1 UNK 0.0303 2 C1 -3.7880 0.1320 1.2200 C.3 1 UNK 0.0283 3 C2 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0306 4 C3 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0304 5 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 6 C4 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1542 7 C5 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0291 8 C6 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0370 9 C7 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1549 10 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 11 C8 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 12 C9 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0238 13 H -0.5390 2.7110 0.7320 H 1 UNK 0.0313 @BOND 1 1 4 1 2 2 8 1 3 2 3 1 4 3 4 2 5 5 6 1 6 6 11 1 7 6 7 1 8 7 8 1 9 7 12 1 10 8 9 1 11 9 11 1 12 9 10 1 13 12 13 1 @MOLECULE FDBF02622_H_7 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6120 -2.6300 1.3950 C.3 1 UNK -0.0005 2 C1 -0.3340 3.0890 0.7580 C.3 1 UNK 0.0001 3 C2 -3.7880 0.1320 1.2200 C.3 1 UNK 0.0283 4 C3 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0309 5 C4 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0353 6 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 7 C5 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1546 8 C6 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0333 9 C7 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0373 10 C8 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1549 11 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 12 C9 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 13 C10 -1.0610 1.7460 0.6650 C.3 1 UNK 0.0026 14 H -2.2600 -3.5620 0.9300 H 1 UNK 0.0361 @BOND 1 1 14 1 2 1 5 1 3 2 13 1 4 3 9 1 5 3 4 1 6 4 5 2 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 10 12 1 14 10 11 1 @MOLECULE FDBF02622_H_8 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6120 -2.6300 1.3950 C.3 1 UNK 0.0303 2 C1 -0.3340 3.0890 0.7580 C.3 1 UNK -0.0263 3 C2 -3.7880 0.1320 1.2200 C.3 1 UNK 0.0283 4 C3 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0306 5 C4 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0304 6 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 7 C5 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1545 8 C6 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0330 9 C7 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0373 10 C8 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1549 11 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 12 C9 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 13 C10 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0019 14 H 0.6320 3.0000 1.2780 H 1 UNK 0.0313 @BOND 1 1 5 1 2 2 13 1 3 2 14 1 4 3 9 1 5 3 4 1 6 4 5 2 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 10 12 1 14 10 11 1 @MOLECULE FDBF02622_H_9 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2231 2 C 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1546 3 C1 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0334 4 C2 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0110 5 C3 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1507 6 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2234 7 C4 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0654 8 C5 0.5270 -0.9010 -0.2280 C.3 1 UNK 0.0303 9 C6 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0306 10 C7 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0304 11 C8 4.2200 0.0770 -0.7710 C.3 1 UNK 0.0280 12 H 6.8740 0.0620 -0.2100 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 11 1 6 4 5 1 7 4 12 1 8 5 6 1 9 5 7 1 10 8 10 1 11 9 11 1 12 9 10 2 @MOLECULE FDBF02624_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0730 2.2120 0.7640 C.3 1 UNK -0.0005 2 C1 2.3090 0.5880 1.6150 C.3 1 UNK 0.0286 3 C2 1.7930 1.7710 2.3780 C.2 1 UNK -0.0309 4 C3 0.7300 2.4960 2.0000 C.2 1 UNK -0.0353 5 C4 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0238 6 C5 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.0048 7 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.2230 8 C6 4.5550 1.7020 1.1280 C.3 1 UNK 0.1552 9 C7 3.3140 1.0120 0.5540 C.3 1 UNK 0.0413 10 C8 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0553 11 C9 5.1960 0.4220 -0.8510 C.3 1 UNK 0.1586 12 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.2227 13 C10 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0661 14 H -0.0790 3.0490 0.0510 H 1 UNK 0.0361 @BOND 1 1 14 1 2 1 4 1 3 2 9 1 4 2 3 1 5 3 4 2 6 5 6 2 7 5 10 1 8 7 8 1 9 8 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 13 1 @MOLECULE FDBF02624_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0730 2.2120 0.7640 C.3 1 UNK 0.0303 2 C1 2.3090 0.5880 1.6150 C.3 1 UNK 0.0286 3 C2 1.7930 1.7710 2.3780 C.2 1 UNK -0.0306 4 C3 0.7300 2.4960 2.0000 C.2 1 UNK -0.0304 5 C4 3.0020 -0.7490 -1.2470 C.2 1 UNK -0.0327 6 C5 2.6150 -2.0330 -1.2620 C.2 1 UNK -0.0573 7 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.2230 8 C6 4.5550 1.7020 1.1280 C.3 1 UNK 0.1552 9 C7 3.3140 1.0120 0.5540 C.3 1 UNK 0.0413 10 C8 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0546 11 C9 5.1960 0.4220 -0.8510 C.3 1 UNK 0.1585 12 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.2227 13 C10 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0661 14 H 1.9380 -2.4590 -2.0180 H 1 UNK 0.0621 @BOND 1 1 4 1 2 2 9 1 3 2 3 1 4 3 4 2 5 5 6 2 6 5 10 1 7 6 14 1 8 7 8 1 9 8 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 13 1 @MOLECULE FDBF02624_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0390 -15.2900 -0.8350 C.3 1 UNK -0.0005 2 C1 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0309 3 C2 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0353 4 C3 4.8830 -13.6620 0.3320 C.3 1 UNK 0.0286 5 C4 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0661 6 C5 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1586 7 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2227 8 C6 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0553 9 C7 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0413 10 C8 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1552 11 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2230 12 C9 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0238 13 C10 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0048 14 H 8.0790 -15.5590 -1.0710 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 14 1 3 2 3 2 4 2 4 1 5 4 9 1 6 5 10 1 7 5 6 1 8 6 8 1 9 6 7 1 10 8 9 1 11 8 12 1 12 9 10 1 13 10 11 1 14 12 13 2 @MOLECULE FDBF02624_H_4 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0390 -15.2900 -0.8350 C.3 1 UNK 0.0303 2 C1 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0306 3 C2 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0304 4 C3 4.8830 -13.6620 0.3320 C.3 1 UNK 0.0286 5 C4 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0661 6 C5 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1585 7 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2227 8 C6 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0546 9 C7 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0413 10 C8 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1552 11 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2230 12 C9 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0327 13 C10 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0573 14 H 6.2650 -18.0030 0.8140 H 1 UNK 0.0621 @BOND 1 1 3 1 2 2 3 2 3 2 4 1 4 4 9 1 5 5 10 1 6 5 6 1 7 6 8 1 8 6 7 1 9 8 9 1 10 8 12 1 11 9 10 1 12 10 11 1 13 12 13 2 14 13 14 1 @MOLECULE FDBF02624_H_5 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5270 -0.9010 -0.2280 C.3 1 UNK -0.0005 2 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2230 3 C1 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1552 4 C2 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0413 5 C3 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0553 6 C4 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1586 7 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2227 8 C5 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0661 9 C6 6.9600 0.3670 0.0390 C.2 1 UNK -0.0238 10 C7 7.0980 1.6090 -0.4280 C.2 1 UNK -0.0048 11 C8 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0309 12 C9 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0353 13 C10 4.2200 0.0770 -0.7710 C.3 1 UNK 0.0286 14 H -0.1520 -0.0800 0.0460 H 1 UNK 0.0361 @BOND 1 1 12 1 2 1 14 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 13 1 8 5 6 1 9 5 9 1 10 6 7 1 11 6 8 1 12 9 10 2 13 11 13 1 14 11 12 2 @MOLECULE FDBF02624_H_6 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5270 -0.9010 -0.2280 C.3 1 UNK 0.0303 2 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2230 3 C1 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1552 4 C2 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0413 5 C3 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0546 6 C4 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1585 7 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2227 8 C5 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0661 9 C6 6.9600 0.3670 0.0390 C.2 1 UNK -0.0327 10 C7 7.0980 1.6090 -0.4280 C.2 1 UNK -0.0573 11 C8 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0306 12 C9 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0304 13 C10 4.2200 0.0770 -0.7710 C.3 1 UNK 0.0286 14 H 7.3290 2.4450 0.2500 H 1 UNK 0.0621 @BOND 1 1 12 1 2 2 3 1 3 3 4 1 4 3 8 1 5 4 5 1 6 4 13 1 7 5 6 1 8 5 9 1 9 6 7 1 10 6 8 1 11 9 10 2 12 10 14 1 13 11 13 1 14 11 12 2 @MOLECULE FDBF02626_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0730 2.2120 0.7640 C.3 1 UNK 0.0212 2 C1 2.3090 0.5880 1.6150 C.3 1 UNK 0.0283 3 C2 -0.0810 3.3800 -0.2310 C.3 1 UNK -0.0217 4 C3 1.7930 1.7710 2.3780 C.2 1 UNK -0.0306 5 C4 0.7300 2.4960 2.0000 C.2 1 UNK -0.0310 6 O 5.0950 1.0100 2.2480 O.3 1 UNK -0.2231 7 C5 4.5550 1.7020 1.1280 C.3 1 UNK 0.1549 8 C6 3.3140 1.0120 0.5540 C.3 1 UNK 0.0374 9 C7 3.9220 -0.1690 -0.2200 C.3 1 UNK 0.0358 10 C8 5.1960 0.4220 -0.8510 C.3 1 UNK 0.1546 11 O1 6.2640 -0.5140 -0.7660 O.3 1 UNK -0.2231 12 C9 5.5450 1.6780 -0.0360 C.3 1 UNK 0.0657 13 H -0.6270 3.1800 -1.1650 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 5 1 3 2 8 1 4 2 4 1 5 3 13 1 6 4 5 2 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 @MOLECULE FDBF02626_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0390 -15.2900 -0.8350 C.3 1 UNK 0.0257 2 C1 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0306 3 C2 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0307 4 C3 4.8830 -13.6620 0.3320 C.3 1 UNK 0.0280 5 C4 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0654 6 C5 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1507 7 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2234 8 C6 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0110 9 C7 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0334 10 C8 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1546 11 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2231 12 C9 8.4950 -15.6660 -1.1660 C.3 1 UNK 0.0050 13 H 4.2950 -16.5810 0.3280 H 1 UNK 0.0341 @BOND 1 1 3 1 2 1 12 1 3 2 3 2 4 2 4 1 5 4 9 1 6 5 10 1 7 5 6 1 8 6 8 1 9 6 7 1 10 8 9 1 11 8 13 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF02626_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0390 -15.2900 -0.8350 C.3 1 UNK 0.0212 2 C1 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0306 3 C2 6.7410 -13.8950 -1.3070 C.2 1 UNK -0.0310 4 C3 4.8830 -13.6620 0.3320 C.3 1 UNK 0.0283 5 C4 1.3810 -14.9920 -0.1840 C.3 1 UNK 0.0657 6 C5 2.1370 -16.2580 0.2700 C.3 1 UNK 0.1546 7 O 1.5150 -16.8110 1.4320 O.3 1 UNK -0.2231 8 C6 3.5670 -15.8060 0.6130 C.3 1 UNK 0.0358 9 C7 3.7870 -14.5650 -0.2630 C.3 1 UNK 0.0374 10 C8 2.4230 -13.8570 -0.2600 C.3 1 UNK 0.1549 11 O1 2.2620 -13.1180 -1.4730 O.3 1 UNK -0.2231 12 C9 8.4950 -15.6660 -1.1660 C.3 1 UNK -0.0217 13 H 9.1770 -15.1520 -0.4720 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 12 1 3 2 3 2 4 2 4 1 5 4 9 1 6 5 10 1 7 5 6 1 8 6 8 1 9 6 7 1 10 8 9 1 11 9 10 1 12 10 11 1 13 12 13 1 @MOLECULE FDBF02626_H_4 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6120 -2.6300 1.3950 C.3 1 UNK 0.0212 2 C1 -2.1200 -3.9300 0.7470 C.3 1 UNK -0.0217 3 C2 -3.7880 0.1320 1.2200 C.3 1 UNK 0.0283 4 C3 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0306 5 C4 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0310 6 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 7 C5 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1546 8 C6 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0333 9 C7 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0373 10 C8 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1549 11 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 12 C9 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 13 C10 -1.0610 1.7460 0.6650 C.3 1 UNK 0.0027 14 H -1.0470 -4.1300 0.8800 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 5 1 3 2 14 1 4 3 9 1 5 3 4 1 6 4 5 2 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 10 12 1 14 10 11 1 @MOLECULE FDBF02626_H_5 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6120 -2.6300 1.3950 C.3 1 UNK 0.0257 2 C1 -2.1200 -3.9300 0.7470 C.3 1 UNK 0.0050 3 C2 -3.7880 0.1320 1.2200 C.3 1 UNK 0.0283 4 C3 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0306 5 C4 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0307 6 O -2.2920 3.7470 -1.5700 O.3 1 UNK -0.2231 7 C5 -2.2810 2.3300 -1.4860 C.3 1 UNK 0.1542 8 C6 -2.4150 1.8950 -0.0190 C.3 1 UNK 0.0291 9 C7 -3.2090 0.5850 -0.1130 C.3 1 UNK 0.0370 10 C8 -4.2590 0.9210 -1.1800 C.3 1 UNK 0.1549 11 O1 -5.2930 1.7510 -0.6610 O.3 1 UNK -0.2231 12 C9 -3.4820 1.7210 -2.2270 C.3 1 UNK 0.0657 13 C10 -1.0610 1.7460 0.6650 C.3 1 UNK -0.0238 14 H -0.5390 2.7110 0.7320 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 3 9 1 4 3 4 1 5 4 5 2 6 6 7 1 7 7 12 1 8 7 8 1 9 8 9 1 10 8 13 1 11 9 10 1 12 10 12 1 13 10 11 1 14 13 14 1 @MOLECULE FDBF02626_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4040 1.3590 -1.0750 C.3 1 UNK 0.0280 2 O -5.2190 1.6460 -1.6540 O.3 1 UNK -0.2231 3 C1 -4.7920 1.8460 -0.3120 C.3 1 UNK 0.1546 4 C2 -3.4650 1.1450 -0.0070 C.3 1 UNK 0.0334 5 C3 -3.8970 -0.3230 0.1420 C.3 1 UNK 0.0110 6 C4 -5.2460 -0.2390 0.8760 C.3 1 UNK 0.1507 7 O1 -6.1640 -1.1750 0.3260 O.3 1 UNK -0.2234 8 C5 -5.7730 1.1890 0.6590 C.3 1 UNK 0.0654 9 C6 -0.1740 2.7110 0.4270 C.3 1 UNK 0.0257 10 C7 -2.0610 2.8120 -1.2220 C.2 1 UNK -0.0306 11 C8 -1.0670 3.4150 -0.5520 C.2 1 UNK -0.0307 12 C9 1.2940 2.7970 -0.0020 C.3 1 UNK 0.0050 13 H -3.1680 -0.9430 0.6840 H 1 UNK 0.0341 @BOND 1 1 10 1 2 1 4 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 13 1 8 5 6 1 9 6 7 1 10 6 8 1 11 9 11 1 12 9 12 1 13 10 11 2 @MOLECULE FDBF02626_H_7 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4240 0.2480 0.1560 C.3 1 UNK -0.0217 2 C1 0.5270 -0.9010 -0.2280 C.3 1 UNK 0.0212 3 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2231 4 C2 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1549 5 C3 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0374 6 C4 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0358 7 C5 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1546 8 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2231 9 C6 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0657 10 C7 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0306 11 C8 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0310 12 C9 4.2200 0.0770 -0.7710 C.3 1 UNK 0.0283 13 H -1.4270 0.0410 -0.2450 H 1 UNK 0.0316 @BOND 1 1 13 1 2 1 2 1 3 2 11 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 12 1 9 6 7 1 10 7 8 1 11 7 9 1 12 10 12 1 13 10 11 2 @MOLECULE FDBF02626_H_8 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4240 0.2480 0.1560 C.3 1 UNK 0.0050 2 C1 0.5270 -0.9010 -0.2280 C.3 1 UNK 0.0257 3 O 3.9780 -2.9530 0.3180 O.3 1 UNK -0.2231 4 C2 5.0300 -1.9970 0.4650 C.3 1 UNK 0.1546 5 C3 5.1490 -1.1520 -0.8150 C.3 1 UNK 0.0334 6 C4 6.6380 -0.7690 -0.8900 C.3 1 UNK 0.0110 7 C5 7.3590 -2.0330 -0.3850 C.3 1 UNK 0.1507 8 O1 7.5950 -2.9090 -1.4900 O.3 1 UNK -0.2234 9 C6 6.3860 -2.7190 0.5990 C.3 1 UNK 0.0654 10 C7 2.8020 -0.3530 -1.0060 C.2 1 UNK -0.0306 11 C8 1.9440 -0.4710 0.0100 C.2 1 UNK -0.0307 12 C9 4.2200 0.0770 -0.7710 C.3 1 UNK 0.0280 13 H 6.8740 0.0620 -0.2100 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 11 1 3 3 4 1 4 4 5 1 5 4 9 1 6 5 6 1 7 5 12 1 8 6 7 1 9 6 13 1 10 7 8 1 11 7 9 1 12 10 12 1 13 10 11 2 @MOLECULE FDBF02627_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3600 0.0440 -0.1680 O.3 1 UNK -0.4500 2 C 0.6200 -0.7360 -0.7030 C.2 1 UNK 0.3417 3 O1 0.4500 -1.7350 -1.3840 O.2 1 UNK -0.2449 4 C1 -1.6960 -0.3590 -0.4400 C.3 1 UNK 0.1839 5 Cl 2.4890 -2.5840 0.8950 Cl 1 UNK -0.0820 6 C2 2.8590 -0.9810 0.3700 C.ar 1 UNK 0.0652 7 C3 1.9630 -0.2120 -0.3460 C.ar 1 UNK 0.0863 8 C4 2.2680 1.0710 -0.7620 C.ar 1 UNK 0.0087 9 C5 3.5190 1.6030 -0.4490 C.ar 1 UNK 0.0183 10 C6 4.4390 0.8440 0.2730 C.ar 1 UNK 0.0899 11 N 5.7040 1.3830 0.5900 N.pl3 1 UNK -0.1280 12 C7 4.1090 -0.4480 0.6830 C.ar 1 UNK 0.0297 13 H -2.3840 0.3490 0.0450 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 7 1 5 4 13 1 6 5 6 1 7 6 7 ar 8 6 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 10 12 ar @MOLECULE FDBF02628_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3600 0.0440 -0.1680 O.3 1 UNK -0.4458 2 C 0.6200 -0.7360 -0.7030 C.2 1 UNK 0.3420 3 O1 0.4500 -1.7350 -1.3840 O.2 1 UNK -0.2449 4 C1 -1.6960 -0.3590 -0.4400 C.3 1 UNK 0.2043 5 Cl 2.4890 -2.5840 0.8950 Cl 1 UNK -0.0820 6 C2 2.8590 -0.9810 0.3700 C.ar 1 UNK 0.0652 7 C3 1.9630 -0.2120 -0.3460 C.ar 1 UNK 0.0863 8 C4 2.2680 1.0710 -0.7620 C.ar 1 UNK 0.0087 9 C5 3.5190 1.6030 -0.4490 C.ar 1 UNK 0.0183 10 C6 4.4390 0.8440 0.2730 C.ar 1 UNK 0.0899 11 N 5.7040 1.3830 0.5900 N.pl3 1 UNK -0.1280 12 C7 4.1090 -0.4480 0.6830 C.ar 1 UNK 0.0297 13 C8 -2.6470 0.6200 0.2310 C.3 1 UNK 0.0213 14 H -3.6930 0.3450 0.0290 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 7 1 5 4 13 1 6 5 6 1 7 6 7 ar 8 6 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 10 12 ar 14 13 14 1 @MOLECULE FDBF02629_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4890 -2.5840 0.8950 Cl 1 UNK -0.0828 2 C 2.8590 -0.9810 0.3700 C.ar 1 UNK 0.0513 3 C1 1.9630 -0.2120 -0.3460 C.ar 1 UNK -0.0344 4 C2 2.2680 1.0710 -0.7620 C.ar 1 UNK -0.0061 5 C3 3.5190 1.6030 -0.4490 C.ar 1 UNK 0.0175 6 C4 4.4390 0.8440 0.2730 C.ar 1 UNK 0.0899 7 N 5.7040 1.3830 0.5900 N.pl3 1 UNK -0.1280 8 C5 4.1090 -0.4480 0.6830 C.ar 1 UNK 0.0288 9 H 0.9680 -0.6000 -0.6100 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 6 8 ar @MOLECULE FDBF02629_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0822 2 C 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0589 3 C1 1.0860 -0.8970 1.4920 C.ar 1 UNK 0.0272 4 C2 0.3240 -1.6700 0.6150 C.ar 1 UNK 0.0619 5 C3 0.9510 -2.4140 -0.3850 C.ar 1 UNK 0.0158 6 C4 2.3400 -2.3850 -0.5080 C.ar 1 UNK 0.0022 7 C5 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.0115 8 N -1.0740 -1.7000 0.7400 N.pl3 1 UNK -0.2653 9 H -1.8230 -2.4730 0.5120 H 1 UNK 0.1700 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF02630_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.9270 -0.2150 -1.2300 O.3 1 UNK -0.3471 2 C 5.7260 -0.7380 -0.6550 C.3 1 UNK 0.1910 3 C1 6.1190 -1.8910 0.2480 C.3 1 UNK 0.0416 4 C2 7.5420 -1.5470 0.6190 C.3 1 UNK 0.0351 5 C3 8.0470 -0.8940 -0.6480 C.3 1 UNK 0.1428 6 O1 5.8050 1.2460 0.6280 O.2 1 UNK -0.2722 7 C4 5.0930 0.3900 0.0990 C.2 1 UNK 0.2529 8 N 3.6980 0.3870 0.1560 N.am 1 UNK -0.2747 9 C5 2.8540 -0.6310 -0.4730 C.3 1 UNK 0.1106 10 C6 1.4600 -0.7120 0.1500 C.3 1 UNK 0.0904 11 N1 0.8120 0.6020 0.1450 N.3 1 UNK -0.2946 12 C7 1.6620 1.7930 0.2270 C.3 1 UNK 0.0904 13 C8 3.0050 1.4550 0.8700 C.3 1 UNK 0.1106 14 H -0.2840 0.6950 0.1120 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 5 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 7 2 8 7 8 am 9 8 9 1 10 8 13 1 11 9 10 1 12 10 11 1 13 11 14 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF02631_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0790 -2.1920 -0.7340 O.3 1 UNK -0.5055 2 O1 6.6720 1.1350 0.5840 O.2 1 UNK -0.2730 3 C 5.5450 0.7710 0.2510 C.2 1 UNK 0.2459 4 N 4.8590 -0.2390 0.8970 N.am 1 UNK -0.1795 5 C1 3.6060 -0.7250 0.4810 C.ar 1 UNK 0.0696 6 C2 3.0700 -0.3190 -0.7480 C.ar 1 UNK -0.0033 7 C3 3.8810 0.5690 -1.6470 C.3 1 UNK 0.0374 8 C4 4.7730 1.4950 -0.8340 C.3 1 UNK 0.0919 9 C5 1.8340 -0.8290 -1.1580 C.ar 1 UNK 0.0336 10 C6 1.1380 -1.7230 -0.3430 C.ar 1 UNK 0.1334 11 C7 1.6810 -2.1270 0.8760 C.ar 1 UNK 0.0379 12 C8 2.9200 -1.6350 1.2880 C.ar 1 UNK 0.0194 13 H -0.5910 -2.8850 -0.0510 H 1 UNK 0.2922 @BOND 1 1 10 1 2 1 13 1 3 2 3 2 4 3 8 1 5 3 4 am 6 4 5 1 7 5 6 ar 8 5 12 ar 9 6 7 1 10 6 9 ar 11 7 8 1 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02632_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2224 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0435 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.0233 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.1169 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.1388 6 C1 -2.2750 1.2850 0.0240 C.3 1 UNK 0.1079 7 C2 -1.7280 1.6600 1.4120 C.3 1 UNK 0.0244 8 C3 -0.2640 2.0900 1.3350 C.3 1 UNK 0.0020 9 C4 -0.0600 3.2170 0.3260 C.3 1 UNK 0.0001 10 C5 -0.5970 2.8440 -1.0540 C.3 1 UNK 0.0020 11 C6 -2.0630 2.4200 -0.9930 C.3 1 UNK 0.0244 12 H -3.5600 -1.2560 0.4940 H 1 UNK 0.1063 @BOND 1 1 2 ar 2 1 6 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 12 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF02633_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2422 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0466 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.0232 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.1129 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.1578 6 C1 -3.3260 -1.5830 0.5640 C.3 1 UNK 0.0751 7 H -2.6260 1.1740 0.0370 H 1 UNK 0.1920 @BOND 1 1 2 ar 2 1 7 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 @MOLECULE FDBF02633_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2940 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.2183 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.2183 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.2940 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.0174 6 C1 -3.3260 -1.5830 0.5640 C.3 1 UNK -0.0210 7 H -3.0700 -2.1030 -0.3700 H 1 UNK 0.0283 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 7 6 7 1 @MOLECULE FDBF02634_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0790 -2.1920 -0.7340 O.3 1 UNK -0.4799 2 O1 6.6720 1.1350 0.5840 O.2 1 UNK -0.2730 3 C 5.5450 0.7710 0.2510 C.2 1 UNK 0.2459 4 N 4.8590 -0.2390 0.8970 N.am 1 UNK -0.1795 5 C1 3.6060 -0.7250 0.4810 C.ar 1 UNK 0.0696 6 C2 3.0700 -0.3190 -0.7480 C.ar 1 UNK -0.0033 7 C3 3.8810 0.5690 -1.6470 C.3 1 UNK 0.0374 8 C4 4.7730 1.4950 -0.8340 C.3 1 UNK 0.0919 9 C5 1.8340 -0.8290 -1.1580 C.ar 1 UNK 0.0339 10 C6 1.1380 -1.7230 -0.3430 C.ar 1 UNK 0.1379 11 C7 1.6810 -2.1270 0.8760 C.ar 1 UNK 0.0382 12 C8 2.9200 -1.6350 1.2880 C.ar 1 UNK 0.0194 13 C9 -0.7430 -3.0910 0.1520 C.3 1 UNK 0.1805 14 H -1.6990 -3.3940 -0.2990 H 1 UNK 0.0811 @BOND 1 1 10 1 2 1 13 1 3 2 3 2 4 3 8 1 5 3 4 am 6 4 5 1 7 5 6 ar 8 5 12 ar 9 6 7 1 10 6 9 ar 11 7 8 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF02635_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2192 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0432 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.0230 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.1130 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.1565 6 C1 -2.2750 1.2850 0.0240 C.3 1 UNK 0.1082 7 C2 -1.7280 1.6600 1.4120 C.3 1 UNK 0.0245 8 C3 -0.2640 2.0900 1.3350 C.3 1 UNK 0.0020 9 C4 -0.0600 3.2170 0.3260 C.3 1 UNK 0.0001 10 C5 -0.5970 2.8440 -1.0540 C.3 1 UNK 0.0020 11 C6 -2.0630 2.4200 -0.9930 C.3 1 UNK 0.0245 12 C7 -3.3260 -1.5830 0.5640 C.3 1 UNK 0.0414 13 H -3.0700 -2.1030 -0.3700 H 1 UNK 0.0394 @BOND 1 1 2 ar 2 1 6 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 12 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF02636_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2422 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0466 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.0232 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.1130 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.1574 6 C1 -3.3260 -1.5830 0.5640 C.3 1 UNK 0.0672 7 C2 -2.9700 -2.3070 -0.7370 C.3 1 UNK 0.0085 8 H -2.6260 1.1740 0.0370 H 1 UNK 0.1920 @BOND 1 1 2 ar 2 1 8 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 7 1 @MOLECULE FDBF02636_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2937 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.2183 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.2183 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.2937 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.0213 6 C1 -3.3260 -1.5830 0.5640 C.3 1 UNK 0.0009 7 C2 -2.9700 -2.3070 -0.7370 C.3 1 UNK -0.0291 8 H -2.3190 -3.1740 -0.5460 H 1 UNK 0.0309 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02637_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2189 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0432 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.0230 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.1127 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.1604 6 C1 -2.2750 1.2850 0.0240 C.3 1 UNK 0.1082 7 C2 -1.7280 1.6600 1.4120 C.3 1 UNK 0.0245 8 C3 -0.2640 2.0900 1.3350 C.3 1 UNK 0.0020 9 C4 -0.0600 3.2170 0.3260 C.3 1 UNK 0.0001 10 C5 -0.5970 2.8440 -1.0540 C.3 1 UNK 0.0020 11 C6 -2.0630 2.4200 -0.9930 C.3 1 UNK 0.0245 12 C7 -3.3260 -1.5830 0.5640 C.3 1 UNK 0.0629 13 C8 -2.9700 -2.3070 -0.7370 C.3 1 UNK -0.0183 14 H -2.3190 -3.1740 -0.5460 H 1 UNK 0.0317 @BOND 1 1 2 ar 2 1 6 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 12 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 15 13 14 1 @MOLECULE FDBF02638_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2422 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0466 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.0232 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.1130 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.1574 6 C1 -3.3260 -1.5830 0.5640 C.3 1 UNK 0.0671 7 C2 -2.9700 -2.3070 -0.7370 C.3 1 UNK 0.0080 8 C3 -2.0660 -3.5100 -0.4720 C.3 1 UNK 0.0005 9 H -2.6260 1.1740 0.0370 H 1 UNK 0.1920 @BOND 1 1 2 ar 2 1 9 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02638_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2937 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.2183 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.2183 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.2937 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.0216 6 C1 -3.3260 -1.5830 0.5640 C.3 1 UNK 0.0051 7 C2 -2.9700 -2.3070 -0.7370 C.3 1 UNK -0.0072 8 C3 -2.0660 -3.5100 -0.4720 C.3 1 UNK -0.0267 9 H -1.1100 -3.2080 -0.0210 H 1 UNK 0.0312 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02639_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0790 -2.1920 -0.7340 O.3 1 UNK -0.4758 2 O1 6.6720 1.1350 0.5840 O.2 1 UNK -0.2730 3 C 5.5450 0.7710 0.2510 C.2 1 UNK 0.2459 4 N 4.8590 -0.2390 0.8970 N.am 1 UNK -0.1795 5 C1 3.6060 -0.7250 0.4810 C.ar 1 UNK 0.0696 6 C2 3.0700 -0.3190 -0.7480 C.ar 1 UNK -0.0033 7 C3 3.8810 0.5690 -1.6470 C.3 1 UNK 0.0374 8 C4 4.7730 1.4950 -0.8340 C.3 1 UNK 0.0919 9 C5 1.8340 -0.8290 -1.1580 C.ar 1 UNK 0.0339 10 C6 1.1380 -1.7230 -0.3430 C.ar 1 UNK 0.1383 11 C7 1.6810 -2.1270 0.8760 C.ar 1 UNK 0.0382 12 C8 2.9200 -1.6350 1.2880 C.ar 1 UNK 0.0194 13 C9 -2.0660 -3.5100 -0.4720 C.3 1 UNK 0.0211 14 C10 -0.7430 -3.0910 0.1520 C.3 1 UNK 0.2009 15 H -2.7170 -2.6440 -0.6620 H 1 UNK 0.0350 @BOND 1 1 10 1 2 1 14 1 3 2 3 2 4 3 8 1 5 3 4 am 6 4 5 1 7 5 6 ar 8 5 12 ar 9 6 7 1 10 6 9 ar 11 7 8 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 15 1 16 13 14 1 @MOLECULE FDBF02640_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2189 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0432 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.0230 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.1127 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.1608 6 C1 -2.2750 1.2850 0.0240 C.3 1 UNK 0.1082 7 C2 -1.7280 1.6600 1.4120 C.3 1 UNK 0.0245 8 C3 -0.2640 2.0900 1.3350 C.3 1 UNK 0.0020 9 C4 -0.0600 3.2170 0.3260 C.3 1 UNK 0.0001 10 C5 -0.5970 2.8440 -1.0540 C.3 1 UNK 0.0020 11 C6 -2.0630 2.4200 -0.9930 C.3 1 UNK 0.0245 12 C7 -3.3260 -1.5830 0.5640 C.3 1 UNK 0.0671 13 C8 -2.9700 -2.3070 -0.7370 C.3 1 UNK 0.0035 14 C9 -2.0660 -3.5100 -0.4720 C.3 1 UNK -0.0259 15 H -1.1100 -3.2080 -0.0210 H 1 UNK 0.0313 @BOND 1 1 2 ar 2 1 6 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 12 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 15 13 14 1 16 14 15 1 @MOLECULE FDBF02641_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2422 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.0466 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.0232 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.1130 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.1574 6 C1 -3.3260 -1.5830 0.5640 C.3 1 UNK 0.0671 7 C2 -2.9700 -2.3070 -0.7370 C.3 1 UNK 0.0080 8 C3 -2.0660 -3.5100 -0.4720 C.3 1 UNK 0.0005 9 C4 -0.7430 -3.0910 0.1520 C.3 1 UNK 0.0000 10 H -2.6260 1.1740 0.0370 H 1 UNK 0.1920 @BOND 1 1 2 ar 2 1 10 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02641_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.6730 0.8400 0.0780 N.ar 1 UNK -0.2937 2 N1 -4.6810 1.7010 -0.1180 N.ar 1 UNK -0.2183 3 N2 -5.7840 0.9720 -0.0020 N.ar 1 UNK -0.2183 4 N3 -5.4800 -0.3440 0.2670 N.ar 1 UNK -0.2937 5 C -4.1900 -0.3740 0.3050 C.ar 1 UNK 0.0216 6 C1 -3.3260 -1.5830 0.5640 C.3 1 UNK 0.0054 7 C2 -2.9700 -2.3070 -0.7370 C.3 1 UNK -0.0030 8 C3 -2.0660 -3.5100 -0.4720 C.3 1 UNK -0.0048 9 C4 -0.7430 -3.0910 0.1520 C.3 1 UNK -0.0264 10 H -0.2310 -2.3980 -0.5310 H 1 UNK 0.0313 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF02642_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0790 -2.1920 -0.7340 O.3 1 UNK -0.4755 2 O1 6.6720 1.1350 0.5840 O.2 1 UNK -0.2730 3 C 5.5450 0.7710 0.2510 C.2 1 UNK 0.2459 4 N 4.8590 -0.2390 0.8970 N.am 1 UNK -0.1795 5 C1 3.6060 -0.7250 0.4810 C.ar 1 UNK 0.0696 6 C2 3.0700 -0.3190 -0.7480 C.ar 1 UNK -0.0033 7 C3 3.8810 0.5690 -1.6470 C.3 1 UNK 0.0374 8 C4 4.7730 1.4950 -0.8340 C.3 1 UNK 0.0919 9 C5 1.8340 -0.8290 -1.1580 C.ar 1 UNK 0.0339 10 C6 1.1380 -1.7230 -0.3430 C.ar 1 UNK 0.1383 11 C7 1.6810 -2.1270 0.8760 C.ar 1 UNK 0.0382 12 C8 2.9200 -1.6350 1.2880 C.ar 1 UNK 0.0194 13 C9 -2.9700 -2.3070 -0.7370 C.3 1 UNK -0.0226 14 C10 -2.0660 -3.5100 -0.4720 C.3 1 UNK 0.0428 15 C11 -0.7430 -3.0910 0.1520 C.3 1 UNK 0.2051 16 H -3.2260 -1.7870 0.1980 H 1 UNK 0.0314 @BOND 1 1 10 1 2 1 15 1 3 2 3 2 4 3 8 1 5 3 4 am 6 4 5 1 7 5 6 ar 8 5 12 ar 9 6 7 1 10 6 9 ar 11 7 8 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 16 13 16 1 17 14 15 1 @MOLECULE FDBF02650_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.5055 2 N -8.2560 -0.7520 0.2170 N.3 1 UNK -0.2144 3 C -7.8540 0.2610 -0.7660 C.3 1 UNK 0.1101 4 C1 -6.4310 0.0040 -1.2690 C.3 1 UNK 0.1096 5 N1 -5.4980 -0.1020 -0.1410 N.pl3 1 UNK -0.3045 6 C2 -5.9050 -1.0100 0.9360 C.3 1 UNK 0.1096 7 C3 -7.3450 -0.7210 1.3670 C.3 1 UNK 0.1101 8 C4 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0481 9 C5 -3.6000 -0.1960 -1.6390 C.ar 1 UNK 0.0176 10 C6 -2.2440 0.0170 -1.8870 C.ar 1 UNK 0.0379 11 C7 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1338 12 C8 -1.9640 0.8500 0.3640 C.ar 1 UNK 0.0379 13 C9 -3.3200 0.6360 0.6120 C.ar 1 UNK 0.0176 14 H 0.5820 0.6640 -0.2710 H 1 UNK 0.2922 @BOND 1 1 11 1 2 1 14 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 8 1 8 5 6 1 9 6 7 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02650_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4630 -1.0300 1.7780 O.3 1 UNK -0.5055 2 C 5.2600 -0.5960 0.4450 C.ar 1 UNK 0.0479 3 C1 6.1120 -1.3430 1.2590 C.ar 1 UNK 0.0145 4 C2 7.4920 -1.2810 1.0680 C.ar 1 UNK 0.0013 5 C3 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0001 6 C4 7.1700 0.2750 -0.7520 C.ar 1 UNK 0.0013 7 C5 5.7900 0.2120 -0.5610 C.ar 1 UNK 0.0145 8 C6 -0.3440 -0.8490 1.2170 C.ar 1 UNK 0.0481 9 C7 -0.9650 0.0230 2.1120 C.ar 1 UNK 0.0176 10 C8 -2.3450 -0.0380 2.3000 C.ar 1 UNK 0.0379 11 C9 -3.1050 -0.9700 1.5930 C.ar 1 UNK 0.1338 12 C10 -2.4840 -1.8410 0.6990 C.ar 1 UNK 0.0379 13 C11 -1.1030 -1.7800 0.5100 C.ar 1 UNK 0.0176 14 N 1.0340 -0.7870 1.0280 N.pl3 1 UNK -0.3041 15 C12 1.8000 -1.9800 0.6670 C.3 1 UNK 0.1122 16 C13 3.2470 -1.8690 1.1540 C.3 1 UNK 0.1122 17 N1 3.8830 -0.6580 0.6350 N.pl3 1 UNK -0.3041 18 C14 3.0260 0.4860 0.3230 C.3 1 UNK 0.1122 19 C15 1.7600 0.4740 1.1840 C.3 1 UNK 0.1122 20 H -4.9700 -0.0910 2.0480 H 1 UNK 0.2922 @BOND 1 1 11 1 2 1 20 1 3 2 7 ar 4 2 17 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 13 ar 11 8 14 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 1 18 14 19 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 19 1 @MOLECULE FDBF02650_H_3 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4630 -1.0300 1.7780 O.3 1 UNK -0.2866 2 C 5.2600 -0.5960 0.4450 C.ar 1 UNK 0.0479 3 C1 6.1120 -1.3430 1.2590 C.ar 1 UNK 0.0139 4 C2 7.4920 -1.2810 1.0680 C.ar 1 UNK -0.0071 5 C3 8.0210 -0.4720 0.0620 C.ar 1 UNK -0.0450 6 C4 7.1700 0.2750 -0.7520 C.ar 1 UNK -0.0071 7 C5 5.7900 0.2120 -0.5610 C.ar 1 UNK 0.0139 8 C6 -0.3440 -0.8490 1.2170 C.ar 1 UNK 0.0481 9 C7 -0.9650 0.0230 2.1120 C.ar 1 UNK 0.0178 10 C8 -2.3450 -0.0380 2.3000 C.ar 1 UNK 0.0433 11 C9 -3.1050 -0.9700 1.5930 C.ar 1 UNK 0.1958 12 C10 -2.4840 -1.8410 0.6990 C.ar 1 UNK 0.0433 13 C11 -1.1030 -1.7800 0.5100 C.ar 1 UNK 0.0178 14 N 1.0340 -0.7870 1.0280 N.pl3 1 UNK -0.3041 15 C12 1.8000 -1.9800 0.6670 C.3 1 UNK 0.1122 16 C13 3.2470 -1.8690 1.1540 C.3 1 UNK 0.1122 17 N1 3.8830 -0.6580 0.6350 N.pl3 1 UNK -0.3041 18 C14 3.0260 0.4860 0.3230 C.3 1 UNK 0.1122 19 C15 1.7600 0.4740 1.1840 C.3 1 UNK 0.1122 20 H 9.1100 -0.4230 -0.0880 H 1 UNK 0.0630 @BOND 1 1 11 1 2 2 7 ar 3 2 17 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 20 1 9 6 7 ar 10 8 13 ar 11 8 14 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 1 18 14 19 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 19 1 @MOLECULE FDBF02650_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 9.7010 1.7930 0.7850 N.pl3 1 UNK -0.3047 2 C 10.7190 0.7860 1.0420 C.3 1 UNK 0.1079 3 C1 11.7590 0.8010 -0.0960 C.3 1 UNK 0.0903 4 N1 12.1740 2.1730 -0.3370 N.3 1 UNK -0.2946 5 C2 11.1590 3.1740 -0.6190 C.3 1 UNK 0.0903 6 C3 10.1120 3.1620 0.5130 C.3 1 UNK 0.1079 7 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.2866 8 C4 5.6640 0.7650 0.7890 C.ar 1 UNK 0.1958 9 C5 6.6400 -0.2040 1.0430 C.ar 1 UNK 0.0433 10 C6 7.9940 0.1410 1.0380 C.ar 1 UNK 0.0178 11 C7 8.3890 1.4570 0.7780 C.ar 1 UNK 0.0481 12 C8 7.4120 2.4210 0.5130 C.ar 1 UNK 0.0178 13 C9 6.0580 2.0780 0.5180 C.ar 1 UNK 0.0433 14 H 13.2360 2.4540 -0.2780 H 1 UNK 0.1233 @BOND 1 1 6 1 2 1 11 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 14 1 8 5 6 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02651_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1030 0.7490 -1.1270 O.3 1 UNK -0.4714 2 N -8.2560 -0.7520 0.2170 N.3 1 UNK -0.2946 3 C -7.8540 0.2610 -0.7660 C.3 1 UNK 0.0903 4 C1 -6.4310 0.0040 -1.2690 C.3 1 UNK 0.1079 5 N1 -5.4980 -0.1020 -0.1410 N.pl3 1 UNK -0.3047 6 C2 -5.9050 -1.0100 0.9360 C.3 1 UNK 0.1079 7 C3 -7.3450 -0.7210 1.3670 C.3 1 UNK 0.0903 8 C4 0.7860 0.6390 -0.0160 C.3 1 UNK 0.2525 9 C5 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0481 10 C6 -3.6000 -0.1960 -1.6390 C.ar 1 UNK 0.0176 11 C7 -2.2440 0.0170 -1.8870 C.ar 1 UNK 0.0382 12 C8 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.1388 13 C9 -1.9640 0.8500 0.3640 C.ar 1 UNK 0.0382 14 C10 -3.3200 0.6360 0.6120 C.ar 1 UNK 0.0176 15 H -9.2930 -0.5840 0.5420 H 1 UNK 0.1233 @BOND 1 1 12 1 2 1 8 1 3 2 3 1 4 2 15 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 9 1 9 5 6 1 10 6 7 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF02651_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4630 -1.0300 1.7780 O.3 1 UNK -0.4799 2 C -0.3440 -0.8490 1.2170 C.ar 1 UNK 0.0481 3 C1 -0.9650 0.0230 2.1120 C.ar 1 UNK 0.0176 4 C2 -2.3450 -0.0380 2.3000 C.ar 1 UNK 0.0381 5 C3 -3.1050 -0.9700 1.5930 C.ar 1 UNK 0.1382 6 C4 -2.4840 -1.8410 0.6990 C.ar 1 UNK 0.0381 7 C5 -1.1030 -1.7800 0.5100 C.ar 1 UNK 0.0176 8 C6 -5.1170 0.1810 2.1260 C.3 1 UNK 0.1805 9 N 1.0340 -0.7870 1.0280 N.pl3 1 UNK -0.3045 10 C7 1.8000 -1.9800 0.6670 C.3 1 UNK 0.1096 11 C8 3.2470 -1.8690 1.1540 C.3 1 UNK 0.1101 12 N1 3.8830 -0.6580 0.6350 N.3 1 UNK -0.2144 13 C9 3.0260 0.4860 0.3230 C.3 1 UNK 0.1101 14 C10 1.7600 0.4740 1.1840 C.3 1 UNK 0.1096 15 H -6.1410 0.1630 1.7250 H 1 UNK 0.0811 @BOND 1 1 5 1 2 1 8 1 3 2 7 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 15 1 11 9 10 1 12 9 14 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF02651_H_3 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4630 -1.0300 1.7780 O.3 1 UNK -0.4799 2 C -5.1170 0.1810 2.1260 C.3 1 UNK 0.1805 3 N 1.0340 -0.7870 1.0280 N.pl3 1 UNK -0.3041 4 C1 1.8000 -1.9800 0.6670 C.3 1 UNK 0.1122 5 C2 3.2470 -1.8690 1.1540 C.3 1 UNK 0.1122 6 N1 3.8830 -0.6580 0.6350 N.pl3 1 UNK -0.3041 7 C3 3.0260 0.4860 0.3230 C.3 1 UNK 0.1122 8 C4 1.7600 0.4740 1.1840 C.3 1 UNK 0.1122 9 C5 5.2600 -0.5960 0.4450 C.ar 1 UNK 0.0479 10 C6 6.1120 -1.3430 1.2590 C.ar 1 UNK 0.0145 11 C7 7.4920 -1.2810 1.0680 C.ar 1 UNK 0.0013 12 C8 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0001 13 C9 7.1700 0.2750 -0.7520 C.ar 1 UNK 0.0013 14 C10 5.7900 0.2120 -0.5610 C.ar 1 UNK 0.0145 15 C11 -0.3440 -0.8490 1.2170 C.ar 1 UNK 0.0481 16 C12 -0.9650 0.0230 2.1120 C.ar 1 UNK 0.0176 17 C13 -2.3450 -0.0380 2.3000 C.ar 1 UNK 0.0381 18 C14 -3.1050 -0.9700 1.5930 C.ar 1 UNK 0.1382 19 C15 -2.4840 -1.8410 0.6990 C.ar 1 UNK 0.0381 20 C16 -1.1030 -1.7800 0.5100 C.ar 1 UNK 0.0176 21 H -6.1410 0.1630 1.7250 H 1 UNK 0.0811 @BOND 1 1 18 1 2 1 2 1 3 2 21 1 4 3 4 1 5 3 8 1 6 3 15 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 9 1 11 7 8 1 12 9 14 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 20 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar @MOLECULE FDBF02651_H_4 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 9.7010 1.7930 0.7850 N.pl3 1 UNK -0.3041 2 C 10.7190 0.7860 1.0420 C.3 1 UNK 0.1122 3 C1 11.7590 0.8010 -0.0960 C.3 1 UNK 0.1122 4 N1 12.1740 2.1730 -0.3370 N.pl3 1 UNK -0.3041 5 C2 11.1590 3.1740 -0.6190 C.3 1 UNK 0.1122 6 C3 10.1120 3.1620 0.5130 C.3 1 UNK 0.1122 7 C4 13.4810 2.5190 -0.2650 C.ar 1 UNK 0.0479 8 C5 14.4550 1.5570 0.0200 C.ar 1 UNK 0.0139 9 C6 15.8030 1.9140 0.0990 C.ar 1 UNK -0.0071 10 C7 16.1930 3.2400 -0.1050 C.ar 1 UNK -0.0450 11 C8 15.2220 4.2050 -0.3920 C.ar 1 UNK -0.0071 12 C9 13.8750 3.8450 -0.4720 C.ar 1 UNK 0.0139 13 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.4714 14 C10 4.0100 -0.9210 1.1290 C.3 1 UNK 0.2525 15 C11 5.6640 0.7650 0.7890 C.ar 1 UNK 0.1388 16 C12 6.6400 -0.2040 1.0430 C.ar 1 UNK 0.0382 17 C13 7.9940 0.1410 1.0380 C.ar 1 UNK 0.0176 18 C14 8.3890 1.4570 0.7780 C.ar 1 UNK 0.0481 19 C15 7.4120 2.4210 0.5130 C.ar 1 UNK 0.0176 20 C16 6.0580 2.0780 0.5180 C.ar 1 UNK 0.0382 21 H 17.2550 3.5190 -0.0410 H 1 UNK 0.0630 @BOND 1 1 6 1 2 1 18 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 7 1 8 5 6 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 21 1 15 11 12 ar 16 13 15 1 17 13 14 1 18 15 20 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar @MOLECULE FDBF02652_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4090 -0.6320 -0.2980 C.3 1 UNK 0.0957 2 C1 -5.1300 -0.3610 1.0190 C.3 1 UNK 0.0234 3 C2 -4.7670 -2.0100 -0.8450 C.3 1 UNK 0.0234 4 C3 1.9250 0.4580 0.4710 C.ar 1 UNK -0.0451 5 C4 1.4110 1.4280 -0.3900 C.ar 1 UNK -0.0082 6 C5 0.0380 1.4920 -0.6280 C.ar 1 UNK 0.0039 7 C6 -0.8060 0.5860 -0.0030 C.ar 1 UNK 0.0550 8 C7 -0.3070 -0.3830 0.8560 C.ar 1 UNK 0.0039 9 C8 1.0660 -0.4480 1.0940 C.ar 1 UNK -0.0082 10 O -2.8040 1.7140 -0.5460 O.2 1 UNK -0.2684 11 C9 -2.2520 0.6540 -0.2530 C.2 1 UNK 0.2647 12 N -2.9620 -0.5440 -0.1110 N.am 1 UNK -0.2034 13 H 3.0080 0.4070 0.6590 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 12 1 3 1 2 1 4 4 5 ar 5 4 13 1 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 11 1 10 7 8 ar 11 8 9 ar 12 10 11 2 13 11 12 am @MOLECULE FDBF02653_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0430 -0.4850 -0.2270 N.3 1 UNK -0.1360 2 N1 5.4540 -0.4930 0.0500 N.3 1 UNK -0.1301 3 C 6.1090 -1.3650 -0.9160 C.3 1 UNK 0.1297 4 C1 3.3930 0.3890 0.7250 C.3 1 UNK 0.0837 5 H 2.3100 0.4400 0.5380 H 1 UNK 0.0527 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 5 1 @MOLECULE FDBF02655_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9250 0.4580 0.4710 C.ar 1 UNK -0.0032 2 C1 1.4110 1.4280 -0.3900 C.ar 1 UNK -0.0034 3 C2 0.0380 1.4920 -0.6280 C.ar 1 UNK -0.0086 4 C3 -0.8060 0.5860 -0.0030 C.ar 1 UNK -0.0451 5 C4 -0.3070 -0.3830 0.8560 C.ar 1 UNK -0.0086 6 C5 1.0660 -0.4480 1.0940 C.ar 1 UNK -0.0034 7 N 4.0430 -0.4850 -0.2270 N.3 1 UNK -0.1265 8 N1 5.4540 -0.4930 0.0500 N.3 1 UNK -0.1295 9 C6 6.1090 -1.3650 -0.9160 C.3 1 UNK 0.1298 10 C7 3.3930 0.3890 0.7250 C.3 1 UNK 0.1356 11 H -1.8890 0.6370 -0.1900 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 8 9 1 @MOLECULE FDBF02658_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5220 1.2000 0.1900 C.3 1 UNK 0.0459 2 N -0.8290 0.6390 0.2010 N.3 1 UNK -0.2766 3 C1 -1.0120 -0.2960 1.3170 C.3 1 UNK 0.0718 4 C2 -1.4450 -1.6770 0.8140 C.3 1 UNK 0.0173 5 C3 -2.8260 -1.7690 0.1540 C.3 1 UNK 0.0014 6 C4 -2.9620 -0.9860 -1.1530 C.3 1 UNK 0.0001 7 C5 -3.6820 0.3610 -1.0300 C.3 1 UNK 0.0014 8 C6 -3.2910 1.2620 0.1420 C.3 1 UNK 0.0173 9 C7 -1.8260 1.7140 0.1690 C.3 1 UNK 0.0718 10 H 1.2680 0.4010 0.0600 H 1 UNK 0.0495 @BOND 1 1 10 1 2 1 2 1 3 2 9 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02658_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5540 0.0950 0.0100 C.3 1 UNK -0.0090 2 C1 0.5220 1.2000 0.1900 C.3 1 UNK 0.0675 3 N -0.8290 0.6390 0.2010 N.3 1 UNK -0.2730 4 C2 -1.0120 -0.2960 1.3170 C.3 1 UNK 0.0721 5 C3 -1.4450 -1.6770 0.8140 C.3 1 UNK 0.0173 6 C4 -2.8260 -1.7690 0.1540 C.3 1 UNK 0.0014 7 C5 -2.9620 -0.9860 -1.1530 C.3 1 UNK 0.0001 8 C6 -3.6820 0.3610 -1.0300 C.3 1 UNK 0.0014 9 C7 -3.2910 1.2620 0.1420 C.3 1 UNK 0.0173 10 C8 -1.8260 1.7140 0.1690 C.3 1 UNK 0.0721 11 H 2.5570 0.5440 -0.0170 H 1 UNK 0.0327 @BOND 1 1 11 1 2 1 2 1 3 2 3 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02658_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8290 0.6390 0.2010 N.3 1 UNK -0.2975 2 C -1.0120 -0.2960 1.3170 C.3 1 UNK 0.0686 3 C1 -1.4450 -1.6770 0.8140 C.3 1 UNK 0.0171 4 C2 -2.8260 -1.7690 0.1540 C.3 1 UNK 0.0014 5 C3 -2.9620 -0.9860 -1.1530 C.3 1 UNK 0.0001 6 C4 -3.6820 0.3610 -1.0300 C.3 1 UNK 0.0014 7 C5 -3.2910 1.2620 0.1420 C.3 1 UNK 0.0171 8 C6 -1.8260 1.7140 0.1690 C.3 1 UNK 0.0686 9 H 0.1870 1.0600 0.1930 H 1 UNK 0.1232 @BOND 1 1 8 1 2 1 9 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02659_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.7440 0.4910 0.9850 Cl 1 UNK -0.0822 2 C 5.1210 0.2300 0.4790 C.ar 1 UNK 0.0577 3 C1 4.6430 -1.0700 0.3100 C.ar 1 UNK 0.0115 4 C2 3.3270 -1.2810 -0.1010 C.ar 1 UNK 0.0054 5 C3 2.5180 -0.1880 -0.3330 C.ar 1 UNK 0.0551 6 C4 2.9660 1.1070 -0.1730 C.ar 1 UNK 0.0054 7 C5 4.2820 1.3180 0.2370 C.ar 1 UNK 0.0115 8 O 0.8310 -1.4490 -1.3650 O.2 1 UNK -0.2684 9 C6 1.1150 -0.4130 -0.7700 C.2 1 UNK 0.2645 10 N 0.2250 0.5860 -0.4370 N.am 1 UNK -0.2063 11 C7 -1.1910 0.5000 -0.7730 C.3 1 UNK 0.0899 12 H -1.7490 0.0120 0.0400 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 am 11 10 11 1 12 11 12 1 @MOLECULE FDBF02660_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1250 0.3430 0.5230 O.3 1 UNK -0.3508 2 C -5.4150 1.0470 -0.4970 C.3 1 UNK 0.1595 3 C1 -3.9300 1.1260 -0.1530 C.3 1 UNK 0.1047 4 N -3.3840 -0.2280 0.0110 N.3 1 UNK -0.2669 5 C2 -4.1410 -0.9550 1.0390 C.3 1 UNK 0.1047 6 C3 -5.6210 -0.9860 0.6660 C.3 1 UNK 0.1595 7 O1 0.8310 -1.4490 -1.3650 O.2 1 UNK -0.2778 8 C4 1.1150 -0.4130 -0.7700 C.2 1 UNK 0.2195 9 N1 0.2250 0.5860 -0.4370 N.am 1 UNK -0.2073 10 C5 -1.9640 -0.1760 0.3520 C.3 1 UNK 0.0959 11 C6 -1.1910 0.5000 -0.7730 C.3 1 UNK 0.1321 12 H 2.1540 -0.2470 -0.4470 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 10 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 12 1 10 8 9 am 11 9 11 1 12 10 11 1 @MOLECULE FDBF02660_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3508 2 C 0.2930 2.4500 -0.0990 C.3 1 UNK 0.1595 3 C1 -0.5840 1.7900 0.9960 C.3 1 UNK 0.1050 4 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2619 5 C2 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1050 6 C3 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1595 7 C4 -2.8880 1.2430 1.6350 C.3 1 UNK 0.1409 8 O1 -7.2010 0.9910 -0.2600 O.2 1 UNK -0.2431 9 C5 -6.0790 0.6730 0.1160 C.ar 1 UNK 0.3638 10 N1 -5.1760 1.5140 0.7640 N.ar 1 UNK -0.1732 11 C6 -4.1290 0.7540 0.9770 C.ar 1 UNK 0.1794 12 N2 -4.2590 -0.5210 0.5170 N.ar 1 UNK -0.1525 13 N3 -5.5020 -0.5810 -0.0340 N.ar 1 UNK -0.2251 14 H -5.9210 -1.4870 -0.4970 H 1 UNK 0.1937 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 8 7 11 1 9 8 9 2 10 9 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 1 @MOLECULE FDBF02661_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.7440 0.4910 0.9850 Cl 1 UNK -0.0822 2 C 5.1210 0.2300 0.4790 C.ar 1 UNK 0.0577 3 C1 4.6430 -1.0700 0.3100 C.ar 1 UNK 0.0115 4 C2 3.3270 -1.2810 -0.1010 C.ar 1 UNK 0.0054 5 C3 2.5180 -0.1880 -0.3330 C.ar 1 UNK 0.0551 6 C4 2.9660 1.1070 -0.1730 C.ar 1 UNK 0.0054 7 C5 4.2820 1.3180 0.2370 C.ar 1 UNK 0.0115 8 O 0.8310 -1.4490 -1.3650 O.2 1 UNK -0.2684 9 C6 1.1150 -0.4130 -0.7700 C.2 1 UNK 0.2648 10 N 0.2250 0.5860 -0.4370 N.am 1 UNK -0.2020 11 C7 -1.9640 -0.1760 0.3520 C.3 1 UNK -0.0029 12 C8 -1.1910 0.5000 -0.7730 C.3 1 UNK 0.1110 13 H -3.0330 -0.2150 0.0950 H 1 UNK 0.0330 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 am 11 10 12 1 12 11 12 1 13 11 13 1 @MOLECULE FDBF02662_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4200 0.2970 0.5080 C.3 1 UNK 0.1527 2 C1 -0.2780 -1.1180 -0.0180 C.ar 1 UNK -0.0002 3 C2 0.0470 -2.1510 0.8430 C.ar 1 UNK -0.0238 4 C3 0.1720 -3.4440 0.3370 C.ar 1 UNK -0.0045 5 C4 -0.0300 -3.6840 -1.0230 C.ar 1 UNK -0.0003 6 C5 -0.3570 -2.6310 -1.8760 C.ar 1 UNK -0.0003 7 C6 -0.4820 -1.3370 -1.3700 C.ar 1 UNK -0.0025 8 C7 0.2690 -1.9180 2.3010 C.3 1 UNK 0.0308 9 O 0.5760 1.1600 -0.0240 O.3 1 UNK -0.2229 10 H -1.4200 0.7210 0.3330 H 1 UNK 0.0710 @BOND 1 1 9 1 2 1 2 1 3 1 10 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 3 8 1 8 4 5 ar 9 5 6 ar 10 6 7 ar @MOLECULE FDBF02662_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4200 0.2970 0.5080 C.3 1 UNK 0.1633 2 C1 -0.2780 -1.1180 -0.0180 C.ar 1 UNK 0.0030 3 C2 0.0470 -2.1510 0.8430 C.ar 1 UNK -0.0235 4 C3 0.1720 -3.4440 0.3370 C.ar 1 UNK -0.0045 5 C4 -0.0300 -3.6840 -1.0230 C.ar 1 UNK -0.0003 6 C5 -0.3570 -2.6310 -1.8760 C.ar 1 UNK -0.0003 7 C6 -0.4820 -1.3370 -1.3700 C.ar 1 UNK -0.0022 8 C7 0.2690 -1.9180 2.3010 C.3 1 UNK 0.0308 9 O 0.5760 1.1600 -0.0240 O.3 1 UNK -0.3772 10 H 1.5870 0.7580 0.1380 H 1 UNK 0.2109 @BOND 1 1 9 1 2 1 2 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 9 10 1 @MOLECULE FDBF02663_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8830 0.6400 0.1860 C.3 1 UNK 0.1173 2 C1 -0.4200 0.2970 0.5080 C.3 1 UNK 0.1678 3 C2 -0.2780 -1.1180 -0.0180 C.ar 1 UNK 0.0033 4 C3 0.0470 -2.1510 0.8430 C.ar 1 UNK -0.0235 5 C4 0.1720 -3.4440 0.3370 C.ar 1 UNK -0.0045 6 C5 -0.0300 -3.6840 -1.0230 C.ar 1 UNK -0.0003 7 C6 -0.3570 -2.6310 -1.8760 C.ar 1 UNK -0.0003 8 C7 -0.4820 -1.3370 -1.3700 C.ar 1 UNK -0.0022 9 C8 0.2690 -1.9180 2.3010 C.3 1 UNK 0.0308 10 O 0.5760 1.1600 -0.0240 O.3 1 UNK -0.3535 11 H 2.6150 1.3410 -0.2420 H 1 UNK 0.0650 @BOND 1 1 11 1 2 1 10 1 3 2 10 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 1 9 5 6 ar 10 6 7 ar 11 7 8 ar @MOLECULE FDBF02663_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8830 0.6400 0.1860 C.3 1 UNK 0.1740 2 C1 -0.4200 0.2970 0.5080 C.3 1 UNK 0.1158 3 C2 -0.2780 -1.1180 -0.0180 C.ar 1 UNK -0.0033 4 C3 0.0470 -2.1510 0.8430 C.ar 1 UNK -0.0239 5 C4 0.1720 -3.4440 0.3370 C.ar 1 UNK -0.0045 6 C5 -0.0300 -3.6840 -1.0230 C.ar 1 UNK -0.0003 7 C6 -0.3570 -2.6310 -1.8760 C.ar 1 UNK -0.0003 8 C7 -0.4820 -1.3370 -1.3700 C.ar 1 UNK -0.0026 9 C8 0.2690 -1.9180 2.3010 C.3 1 UNK 0.0308 10 O 0.5760 1.1600 -0.0240 O.3 1 UNK -0.3534 11 H -1.4200 0.7210 0.3330 H 1 UNK 0.0676 @BOND 1 1 10 1 2 2 10 1 3 2 3 1 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 9 1 9 5 6 ar 10 6 7 ar 11 7 8 ar @MOLECULE FDBF02664_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8940 1.6090 -0.4050 C.3 1 UNK 0.0058 2 C1 1.8830 0.6400 0.1860 C.3 1 UNK 0.1381 3 C2 -0.4200 0.2970 0.5080 C.3 1 UNK 0.1683 4 C3 -0.2780 -1.1180 -0.0180 C.ar 1 UNK 0.0033 5 C4 0.0470 -2.1510 0.8430 C.ar 1 UNK -0.0235 6 C5 0.1720 -3.4440 0.3370 C.ar 1 UNK -0.0045 7 C6 -0.0300 -3.6840 -1.0230 C.ar 1 UNK -0.0003 8 C7 -0.3570 -2.6310 -1.8760 C.ar 1 UNK -0.0003 9 C8 -0.4820 -1.3370 -1.3700 C.ar 1 UNK -0.0022 10 C9 0.2690 -1.9180 2.3010 C.3 1 UNK 0.0308 11 O 0.5760 1.1600 -0.0240 O.3 1 UNK -0.3494 12 H 3.9200 1.2440 -0.2480 H 1 UNK 0.0338 @BOND 1 1 12 1 2 1 2 1 3 2 11 1 4 3 11 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 5 10 1 10 6 7 ar 11 7 8 ar 12 8 9 ar @MOLECULE FDBF02664_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8940 1.6090 -0.4050 C.3 1 UNK 0.0346 2 C1 1.8830 0.6400 0.1860 C.3 1 UNK 0.1422 3 C2 -0.4200 0.2970 0.5080 C.3 1 UNK 0.1157 4 C3 -0.2780 -1.1180 -0.0180 C.ar 1 UNK -0.0033 5 C4 0.0470 -2.1510 0.8430 C.ar 1 UNK -0.0239 6 C5 0.1720 -3.4440 0.3370 C.ar 1 UNK -0.0045 7 C6 -0.0300 -3.6840 -1.0230 C.ar 1 UNK -0.0003 8 C7 -0.3570 -2.6310 -1.8760 C.ar 1 UNK -0.0003 9 C8 -0.4820 -1.3370 -1.3700 C.ar 1 UNK -0.0026 10 C9 0.2690 -1.9180 2.3010 C.3 1 UNK 0.0308 11 O 0.5760 1.1600 -0.0240 O.3 1 UNK -0.3560 12 H -1.4200 0.7210 0.3330 H 1 UNK 0.0676 @BOND 1 1 2 1 2 2 11 1 3 3 11 1 4 3 4 1 5 3 12 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 5 10 1 10 6 7 ar 11 7 8 ar 12 8 9 ar @MOLECULE FDBF02665_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.3250 1.7260 0.0780 S.O2 1 UNK 0.0024 2 O -1.7200 2.7220 -0.9000 O.2 1 UNK -0.1717 3 O1 -0.4270 2.0750 1.1630 O.2 1 UNK -0.1717 4 C -0.7020 0.2900 -0.8070 C.3 1 UNK 0.1842 5 N -1.5210 -0.9380 -0.7510 N.am 1 UNK -0.2636 6 C1 -2.3440 -1.3040 0.3150 C.2 1 UNK 0.2284 7 O2 -2.8940 -2.4030 0.4220 O.2 1 UNK -0.2748 8 C2 -2.5420 -0.2710 1.4030 C.3 1 UNK 0.1106 9 C3 -2.8080 1.0980 0.8190 C.3 1 UNK 0.1619 10 C4 -1.3420 -1.8770 -1.8560 C.3 1 UNK 0.1161 11 H 0.3540 0.1430 -0.5360 H 1 UNK 0.0782 @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 1 3 2 5 4 5 1 6 4 11 1 7 5 10 1 8 5 6 am 9 6 7 2 10 6 8 1 11 8 9 1 @MOLECULE FDBF02666_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.5180 -0.2960 -0.5740 C.ar 1 UNK -0.0004 2 C1 -6.7740 0.4720 0.5620 C.ar 1 UNK -0.0000 3 C2 -8.0240 0.4120 1.1780 C.ar 1 UNK -0.0006 4 C3 -9.0190 -0.4150 0.6570 C.ar 1 UNK -0.0083 5 C4 -8.7640 -1.1830 -0.4790 C.ar 1 UNK -0.0451 6 C5 -7.5130 -1.1230 -1.0950 C.ar 1 UNK -0.0083 7 O -1.8330 0.6900 -0.5640 O.co2 1 UNK -0.2405 8 C6 -2.8040 0.2070 -1.3870 C.2 1 UNK 0.3880 9 O1 -2.6670 -0.1590 -2.5440 O.co2 1 UNK -0.2405 10 C7 -4.0770 0.2020 -0.6300 C.2 1 UNK 0.0861 11 C8 -5.1970 -0.2330 -1.2240 C.2 1 UNK 0.0068 12 H -9.5410 -1.8390 -0.8980 H 1 UNK 0.0630 @BOND 1 1 11 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 12 1 9 7 8 ar 10 8 9 ar 11 8 10 1 12 10 11 2 @MOLECULE FDBF02666_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.5180 -0.2960 -0.5740 C.ar 1 UNK 0.0002 2 C1 -6.7740 0.4720 0.5620 C.ar 1 UNK -0.0006 3 C2 -8.0240 0.4120 1.1780 C.ar 1 UNK -0.0083 4 C3 -9.0190 -0.4150 0.6570 C.ar 1 UNK -0.0451 5 C4 -8.7640 -1.1830 -0.4790 C.ar 1 UNK -0.0083 6 C5 -7.5130 -1.1230 -1.0950 C.ar 1 UNK -0.0006 7 O -1.8330 0.6900 -0.5640 O.co2 1 UNK -0.2405 8 C6 -2.8040 0.2070 -1.3870 C.2 1 UNK 0.3880 9 O1 -2.6670 -0.1590 -2.5440 O.co2 1 UNK -0.2405 10 C7 -4.0770 0.2020 -0.6300 C.2 1 UNK 0.0861 11 C8 -5.1970 -0.2330 -1.2240 C.2 1 UNK 0.0068 12 H -10.0050 -0.4630 1.1420 H 1 UNK 0.0630 @BOND 1 1 11 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 12 1 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 8 10 1 12 10 11 2 @MOLECULE FDBF02666_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.5180 -0.2960 -0.5740 C.ar 1 UNK 0.0002 2 C1 -6.7740 0.4720 0.5620 C.ar 1 UNK 0.0000 3 C2 -8.0240 0.4120 1.1780 C.ar 1 UNK 0.0000 4 C3 -9.0190 -0.4150 0.6570 C.ar 1 UNK 0.0000 5 C4 -8.7640 -1.1830 -0.4790 C.ar 1 UNK 0.0000 6 C5 -7.5130 -1.1230 -1.0950 C.ar 1 UNK 0.0000 7 O -1.8330 0.6900 -0.5640 O.3 1 UNK -0.4771 8 C6 -2.8040 0.2070 -1.3870 C.2 1 UNK 0.3382 9 O1 -2.6670 -0.1590 -2.5440 O.2 1 UNK -0.2451 10 C7 -4.0770 0.2020 -0.6300 C.2 1 UNK 0.0817 11 C8 -5.1970 -0.2330 -1.2240 C.2 1 UNK 0.0066 12 H -0.8260 0.7510 -1.0020 H 1 UNK 0.2954 @BOND 1 1 11 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 12 1 10 8 9 2 11 8 10 1 12 10 11 2 @MOLECULE FDBF02666_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4150 0.0470 0.2320 O.co2 1 UNK -0.2405 2 C 3.3010 -0.6670 -0.0830 C.2 1 UNK 0.3880 3 O1 3.1810 -1.4800 -0.9850 O.co2 1 UNK -0.2405 4 C1 2.2370 -0.2810 0.8720 C.2 1 UNK 0.0861 5 C2 1.0130 -0.8430 0.7850 C.2 1 UNK 0.0062 6 C3 -1.3160 -0.0620 1.1730 C.ar 1 UNK -0.0450 7 C4 -0.1080 -0.5530 1.6700 C.ar 1 UNK -0.0075 8 C5 0.0440 -0.7760 3.0390 C.ar 1 UNK -0.0006 9 C6 -1.0120 -0.5090 3.9100 C.ar 1 UNK -0.0000 10 C7 -2.2190 -0.0180 3.4140 C.ar 1 UNK -0.0006 11 C8 -2.3710 0.2050 2.0450 C.ar 1 UNK -0.0083 12 H -1.4620 0.1220 0.0990 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 5 2 5 5 7 1 6 6 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02667_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.7260 -1.9950 -0.9980 O.3 1 UNK -0.4714 2 C -9.7770 -3.3340 -0.5090 C.3 1 UNK 0.2525 3 C1 -6.5180 -0.2960 -0.5740 C.ar 1 UNK 0.0026 4 C2 -6.7740 0.4720 0.5620 C.ar 1 UNK -0.0081 5 C3 -8.0240 0.4120 1.1780 C.ar 1 UNK -0.0421 6 C4 -9.0190 -0.4150 0.6570 C.ar 1 UNK 0.0286 7 C5 -8.7640 -1.1830 -0.4790 C.ar 1 UNK 0.1381 8 C6 -7.5130 -1.1230 -1.0950 C.ar 1 UNK 0.0369 9 O1 -1.8330 0.6900 -0.5640 O.co2 1 UNK -0.2405 10 C7 -2.8040 0.2070 -1.3870 C.2 1 UNK 0.3880 11 O2 -2.6670 -0.1590 -2.5440 O.co2 1 UNK -0.2405 12 C8 -4.0770 0.2020 -0.6300 C.2 1 UNK 0.0861 13 C9 -5.1970 -0.2330 -1.2240 C.2 1 UNK 0.0069 14 H -8.2160 1.0210 2.0740 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 7 1 3 3 13 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 14 1 9 6 7 ar 10 7 8 ar 11 9 10 ar 12 10 11 ar 13 10 12 1 14 12 13 2 @MOLECULE FDBF02667_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.7260 -1.9950 -0.9980 O.3 1 UNK -0.4720 2 C -9.7770 -3.3340 -0.5090 C.3 1 UNK 0.2524 3 C1 -6.5180 -0.2960 -0.5740 C.ar 1 UNK 0.0032 4 C2 -6.7740 0.4720 0.5620 C.ar 1 UNK -0.0004 5 C3 -8.0240 0.4120 1.1780 C.ar 1 UNK -0.0054 6 C4 -9.0190 -0.4150 0.6570 C.ar 1 UNK -0.0109 7 C5 -8.7640 -1.1830 -0.4790 C.ar 1 UNK 0.1309 8 C6 -7.5130 -1.1230 -1.0950 C.ar 1 UNK 0.0363 9 O1 -1.8330 0.6900 -0.5640 O.co2 1 UNK -0.2405 10 C7 -2.8040 0.2070 -1.3870 C.2 1 UNK 0.3880 11 O2 -2.6670 -0.1590 -2.5440 O.co2 1 UNK -0.2405 12 C8 -4.0770 0.2020 -0.6300 C.2 1 UNK 0.0861 13 C9 -5.1970 -0.2330 -1.2240 C.2 1 UNK 0.0069 14 H -10.0050 -0.4630 1.1420 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 7 1 3 3 13 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 14 1 10 7 8 ar 11 9 10 ar 12 10 11 ar 13 10 12 1 14 12 13 2 @MOLECULE FDBF02667_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.7260 -1.9950 -0.9980 O.3 1 UNK -0.4714 2 C -9.7770 -3.3340 -0.5090 C.3 1 UNK 0.2525 3 C1 -6.5180 -0.2960 -0.5740 C.ar 1 UNK 0.0032 4 C2 -6.7740 0.4720 0.5620 C.ar 1 UNK 0.0002 5 C3 -8.0240 0.4120 1.1780 C.ar 1 UNK 0.0031 6 C4 -9.0190 -0.4150 0.6570 C.ar 1 UNK 0.0369 7 C5 -8.7640 -1.1830 -0.4790 C.ar 1 UNK 0.1387 8 C6 -7.5130 -1.1230 -1.0950 C.ar 1 UNK 0.0369 9 O1 -1.8330 0.6900 -0.5640 O.3 1 UNK -0.4771 10 C7 -2.8040 0.2070 -1.3870 C.2 1 UNK 0.3382 11 O2 -2.6670 -0.1590 -2.5440 O.2 1 UNK -0.2451 12 C8 -4.0770 0.2020 -0.6300 C.2 1 UNK 0.0817 13 C9 -5.1970 -0.2330 -1.2240 C.2 1 UNK 0.0067 14 H -0.8260 0.7510 -1.0020 H 1 UNK 0.2954 @BOND 1 1 2 1 2 1 7 1 3 3 13 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 11 9 14 1 12 10 11 2 13 10 12 1 14 12 13 2 @MOLECULE FDBF02668_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -10.2410 -0.4740 1.2590 O.3 1 UNK -0.4720 2 C -11.2290 0.4500 0.8090 C.3 1 UNK 0.2524 3 C1 -6.5180 -0.2960 -0.5740 C.ar 1 UNK -0.0002 4 C2 -6.7740 0.4720 0.5620 C.ar 1 UNK 0.0031 5 C3 -8.0240 0.4120 1.1780 C.ar 1 UNK 0.0363 6 C4 -9.0190 -0.4150 0.6570 C.ar 1 UNK 0.1309 7 C5 -8.7640 -1.1830 -0.4790 C.ar 1 UNK -0.0109 8 C6 -7.5130 -1.1230 -1.0950 C.ar 1 UNK -0.0054 9 O1 -1.8330 0.6900 -0.5640 O.co2 1 UNK -0.2405 10 C7 -2.8040 0.2070 -1.3870 C.2 1 UNK 0.3880 11 O2 -2.6670 -0.1590 -2.5440 O.co2 1 UNK -0.2405 12 C8 -4.0770 0.2020 -0.6300 C.2 1 UNK 0.0861 13 C9 -5.1970 -0.2330 -1.2240 C.2 1 UNK 0.0068 14 H -9.5410 -1.8390 -0.8980 H 1 UNK 0.0660 @BOND 1 1 6 1 2 1 2 1 3 3 13 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 14 1 11 9 10 ar 12 10 11 ar 13 10 12 1 14 12 13 2 @MOLECULE FDBF02668_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -10.2410 -0.4740 1.2590 O.3 1 UNK -0.4714 2 C -11.2290 0.4500 0.8090 C.3 1 UNK 0.2525 3 C1 -6.5180 -0.2960 -0.5740 C.ar 1 UNK 0.0004 4 C2 -6.7740 0.4720 0.5620 C.ar 1 UNK 0.0031 5 C3 -8.0240 0.4120 1.1780 C.ar 1 UNK 0.0369 6 C4 -9.0190 -0.4150 0.6570 C.ar 1 UNK 0.1387 7 C5 -8.7640 -1.1830 -0.4790 C.ar 1 UNK 0.0369 8 C6 -7.5130 -1.1230 -1.0950 C.ar 1 UNK 0.0031 9 O1 -1.8330 0.6900 -0.5640 O.3 1 UNK -0.4771 10 C7 -2.8040 0.2070 -1.3870 C.2 1 UNK 0.3382 11 O2 -2.6670 -0.1590 -2.5440 O.2 1 UNK -0.2451 12 C8 -4.0770 0.2020 -0.6300 C.2 1 UNK 0.0817 13 C9 -5.1970 -0.2330 -1.2240 C.2 1 UNK 0.0066 14 H -0.8260 0.7510 -1.0020 H 1 UNK 0.2954 @BOND 1 1 6 1 2 1 2 1 3 3 13 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 11 9 14 1 12 10 11 2 13 10 12 1 14 12 13 2 @MOLECULE FDBF02669_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0410 1.0690 0.6660 C.3 1 UNK 0.0539 2 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.2953 3 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3061 4 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1513 5 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0503 6 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0820 7 N -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2179 8 O1 -0.1480 0.5010 -1.9710 O.3 1 UNK -0.1587 9 H -1.8650 1.8510 -0.0880 H 1 UNK 0.0499 @BOND 1 1 9 1 2 1 7 1 3 2 8 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF02670_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0410 1.0690 0.6660 C.3 1 UNK 0.0978 2 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.2646 3 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3052 4 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1516 5 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0503 6 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0827 7 N -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2114 8 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2761 9 H 0.6350 -0.0520 0.0110 H 1 UNK 0.1456 @BOND 1 1 7 1 2 2 8 2 3 2 3 1 4 2 9 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF02670_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0410 1.0690 0.6660 C.3 1 UNK 0.0558 2 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.0319 3 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3805 4 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.2901 5 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1532 6 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0504 7 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0838 8 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2003 9 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2514 10 H -1.8650 1.8510 -0.0880 H 1 UNK 0.0500 @BOND 1 1 10 1 2 1 8 1 3 2 3 1 4 3 9 2 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF02670_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0410 1.0690 0.6660 C.3 1 UNK 0.0993 2 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.1606 3 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3612 4 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.2911 5 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1531 6 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0504 7 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0842 8 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.1958 9 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2530 10 H 2.0810 0.0800 -0.0110 H 1 UNK 0.1523 @BOND 1 1 8 1 2 2 3 1 3 2 10 1 4 3 9 2 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF02671_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3920 -0.0900 -0.1920 N.3 1 UNK -0.2200 2 P -0.8720 0.4650 0.7310 P.3 1 UNK 0.3614 3 O -1.7990 -0.8390 1.0570 O.3 1 UNK -0.2911 4 C -2.5110 -1.4540 -0.0130 C.3 1 UNK 0.1532 5 C1 -3.3860 -0.4340 -0.7390 C.3 1 UNK 0.0520 6 C2 -2.5650 0.7180 -1.3180 C.3 1 UNK 0.1021 7 N1 -1.8290 1.4090 -0.2570 N.3 1 UNK -0.1330 8 O1 -0.4510 1.1310 2.0190 O.2 1 UNK -0.2529 9 C3 1.2590 0.9220 -0.7900 C.3 1 UNK 0.0950 10 H 1.0030 -0.8950 0.2420 H 1 UNK 0.1334 @BOND 1 1 9 1 2 1 10 1 3 1 2 1 4 2 7 1 5 2 3 1 6 2 8 2 7 3 4 1 8 4 5 1 9 5 6 1 10 6 7 1 @MOLECULE FDBF02671_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3920 -0.0900 -0.1920 N.3 1 UNK -0.1365 2 P -0.8720 0.4650 0.7310 P.3 1 UNK 0.3775 3 O -1.7990 -0.8390 1.0570 O.3 1 UNK -0.2902 4 C -2.5110 -1.4540 -0.0130 C.3 1 UNK 0.1532 5 C1 -3.3860 -0.4340 -0.7390 C.3 1 UNK 0.0520 6 C2 -2.5650 0.7180 -1.3180 C.3 1 UNK 0.1021 7 N1 -1.8290 1.4090 -0.2570 N.3 1 UNK -0.1319 8 O1 -0.4510 1.1310 2.0190 O.2 1 UNK -0.2515 9 C3 1.2590 0.9220 -0.7900 C.3 1 UNK 0.0738 10 H 1.9360 1.3350 -0.0290 H 1 UNK 0.0516 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 2 8 2 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 9 10 1 @MOLECULE FDBF02671_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4130 0.0810 -0.1330 C.3 1 UNK 0.0738 2 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.1365 3 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3775 4 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.2902 5 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1532 6 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0520 7 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.1021 8 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.1319 9 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2515 10 H 3.0760 0.5870 0.5840 H 1 UNK 0.0516 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 9 2 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF02671_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4130 0.0810 -0.1330 C.3 1 UNK 0.1188 2 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.1315 3 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3614 4 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.2911 5 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1531 6 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0501 7 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0801 8 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2214 9 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2529 10 H -1.9350 0.7480 0.5380 H 1 UNK 0.1334 @BOND 1 1 2 1 2 2 3 1 3 3 9 2 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 @MOLECULE FDBF02673_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4130 0.0810 -0.1330 C.3 1 UNK 0.0738 2 C1 -2.0410 1.0690 0.6660 C.3 1 UNK 0.0993 3 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.1375 4 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3644 5 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.2910 6 C2 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1531 7 C3 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0504 8 C4 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0842 9 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.1956 10 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2527 11 H 3.0760 0.5870 0.5840 H 1 UNK 0.0516 @BOND 1 1 3 1 2 1 11 1 3 2 9 1 4 3 4 1 5 4 10 2 6 4 5 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF02673_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4130 0.0810 -0.1330 C.3 1 UNK 0.1188 2 C1 -2.0410 1.0690 0.6660 C.3 1 UNK 0.0557 3 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.1313 4 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3644 5 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.2910 6 C2 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1531 7 C3 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0504 8 C4 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0838 9 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2013 10 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2527 11 H -1.8650 1.8510 -0.0880 H 1 UNK 0.0500 @BOND 1 1 3 1 2 2 11 1 3 2 9 1 4 3 4 1 5 4 10 2 6 4 5 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF02674_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0410 1.0690 0.6660 C.3 1 UNK 0.0975 2 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.2646 3 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3052 4 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1516 5 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0503 6 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0827 7 N -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2116 8 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2761 9 Cl -2.2990 3.7380 0.2520 Cl 1 UNK -0.1122 10 C4 -1.7980 2.1500 -0.3770 C.3 1 UNK 0.1126 11 H 0.6350 -0.0520 0.0110 H 1 UNK 0.1456 @BOND 1 1 10 1 2 1 7 1 3 2 8 2 4 2 3 1 5 2 11 1 6 2 7 1 7 3 4 1 8 4 5 1 9 5 6 1 10 6 7 1 11 9 10 1 @MOLECULE FDBF02674_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0410 1.0690 0.6660 C.3 1 UNK 0.0990 2 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.1606 3 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3612 4 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.2911 5 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1531 6 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0504 7 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0842 8 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.1959 9 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2530 10 Cl -2.2990 3.7380 0.2520 Cl 1 UNK -0.1122 11 C4 -1.7980 2.1500 -0.3770 C.3 1 UNK 0.1126 12 H 2.0810 0.0800 -0.0110 H 1 UNK 0.1523 @BOND 1 1 11 1 2 1 8 1 3 2 3 1 4 2 12 1 5 3 9 2 6 3 4 1 7 3 8 1 8 4 5 1 9 5 6 1 10 6 7 1 11 7 8 1 12 10 11 1 @MOLECULE FDBF02675_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.2420 2.7410 -0.4540 Cl 1 UNK -0.1122 2 C 2.1950 1.4940 0.2630 C.3 1 UNK 0.1124 3 N 0.3920 -0.0900 -0.1920 N.3 1 UNK -0.2202 4 P -0.8720 0.4650 0.7310 P.3 1 UNK 0.3614 5 O -1.7990 -0.8390 1.0570 O.3 1 UNK -0.2911 6 C1 -2.5110 -1.4540 -0.0130 C.3 1 UNK 0.1532 7 C2 -3.3860 -0.4340 -0.7390 C.3 1 UNK 0.0520 8 C3 -2.5650 0.7180 -1.3180 C.3 1 UNK 0.1021 9 N1 -1.8290 1.4090 -0.2570 N.3 1 UNK -0.1330 10 O1 -0.4510 1.1310 2.0190 O.2 1 UNK -0.2529 11 C4 1.2590 0.9220 -0.7900 C.3 1 UNK 0.0950 12 H 1.0030 -0.8950 0.2420 H 1 UNK 0.1334 @BOND 1 1 2 1 2 2 11 1 3 3 11 1 4 3 12 1 5 3 4 1 6 4 9 1 7 4 5 1 8 4 10 2 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 @MOLECULE FDBF02675_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4130 0.0810 -0.1330 C.3 1 UNK 0.1169 2 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.1317 3 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3614 4 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.2911 5 C1 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1531 6 C2 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0501 7 C3 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0801 8 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2214 9 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2529 10 Cl 5.0000 0.8070 0.2410 Cl 1 UNK -0.1121 11 C4 3.3300 0.7800 0.8580 C.3 1 UNK 0.1142 12 H -1.9350 0.7480 0.5380 H 1 UNK 0.1334 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 9 2 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 12 1 12 10 11 1 @MOLECULE FDBF02676_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4130 0.0810 -0.1330 C.3 1 UNK 0.0738 2 C1 -2.0410 1.0690 0.6660 C.3 1 UNK 0.0990 3 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.1375 4 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3644 5 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.2910 6 C2 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1531 7 C3 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0504 8 C4 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0842 9 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.1958 10 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2527 11 Cl -2.2990 3.7380 0.2520 Cl 1 UNK -0.1122 12 C5 -1.7980 2.1500 -0.3770 C.3 1 UNK 0.1126 13 H 3.0760 0.5870 0.5840 H 1 UNK 0.0516 @BOND 1 1 3 1 2 1 13 1 3 2 12 1 4 2 9 1 5 3 4 1 6 4 10 2 7 4 5 1 8 4 9 1 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 1 @MOLECULE FDBF02677_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4130 0.0810 -0.1330 C.3 1 UNK 0.1169 2 C1 -2.0410 1.0690 0.6660 C.3 1 UNK 0.0557 3 N 1.0490 0.0760 0.3700 N.3 1 UNK -0.1315 4 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.3644 5 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.2910 6 C2 -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1531 7 C3 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0504 8 C4 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0838 9 N1 -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2013 10 O1 -0.1480 0.5010 -1.9710 O.2 1 UNK -0.2527 11 Cl 5.0000 0.8070 0.2410 Cl 1 UNK -0.1121 12 C5 3.3300 0.7800 0.8580 C.3 1 UNK 0.1142 13 H -1.8650 1.8510 -0.0880 H 1 UNK 0.0500 @BOND 1 1 3 1 2 1 12 1 3 2 13 1 4 2 9 1 5 3 4 1 6 4 10 2 7 4 5 1 8 4 9 1 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 1 @MOLECULE FDBF02678_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 P -0.1730 -0.3020 -0.6920 P.3 1 UNK 0.2922 2 O 0.0200 -1.8850 -1.0360 O.3 1 UNK -0.3062 3 C -0.2290 -2.8380 -0.0100 C.3 1 UNK 0.1513 4 C1 -1.6410 -2.6680 0.5370 C.3 1 UNK 0.0500 5 C2 -1.8690 -1.2790 1.1440 C.3 1 UNK 0.0783 6 N -1.6130 -0.2300 0.1490 N.3 1 UNK -0.2382 7 O1 -0.1480 0.5010 -1.9710 O.3 1 UNK -0.1589 8 H -1.9350 0.7480 0.5380 H 1 UNK 0.1316 @BOND 1 1 7 1 2 1 2 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 @MOLECULE FDBF02679_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0697 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1981 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK 0.0421 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK 0.0033 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0003 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0057 7 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2956 8 C6 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1545 9 O1 3.0140 -0.0690 0.3280 O.3 1 UNK -0.2865 10 H -0.6700 -1.2130 0.5920 H 1 UNK 0.1083 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 10 1 @MOLECULE FDBF02679_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0758 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1368 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK 0.0367 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK 0.0031 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0003 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0063 7 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2830 8 C6 0.3860 -1.0320 0.8430 C.2 1 UNK 0.2372 9 O1 3.0140 -0.0690 0.3280 O.3 1 UNK -0.5054 10 H 3.3420 0.5700 -0.5050 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 9 10 1 @MOLECULE FDBF02679_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4350 -1.5770 1.8890 O.3 1 UNK -0.2865 2 C 1.0950 -0.8880 0.9160 C.ar 1 UNK 0.1982 3 C1 0.5000 -0.5950 -0.2980 C.ar 1 UNK 0.0810 4 C2 1.1740 0.1030 -1.2860 C.ar 1 UNK 0.0059 5 C3 2.4840 0.5220 -1.0510 C.ar 1 UNK -0.0080 6 C4 3.0990 0.2360 0.1680 C.ar 1 UNK -0.0419 7 C5 2.4050 -0.4690 1.1510 C.ar 1 UNK 0.0338 8 O1 -1.1020 -2.1350 -1.0960 O.2 1 UNK -0.2830 9 C6 -0.8850 -1.0330 -0.5700 C.2 1 UNK 0.2373 10 H 4.1310 0.5670 0.3540 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 6 ar 8 6 10 1 9 6 7 ar 10 8 9 2 @MOLECULE FDBF02680_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.3004 2 C 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1293 3 C1 -3.3940 -0.3130 0.2200 C.ar 1 UNK -0.0218 4 C2 -3.8280 -0.2260 -1.1030 C.ar 1 UNK -0.0043 5 C3 -5.1600 -0.4950 -1.4190 C.ar 1 UNK -0.0003 6 C4 -6.0570 -0.8520 -0.4120 C.ar 1 UNK -0.0000 7 C5 -5.6230 -0.9390 0.9100 C.ar 1 UNK -0.0003 8 C6 -4.2910 -0.6690 1.2260 C.ar 1 UNK -0.0043 9 C7 -1.9550 -0.0230 0.5600 C.3 1 UNK 0.0338 10 C8 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0649 11 H 1.1700 -1.6660 0.4020 H 1 UNK 0.1033 @BOND 1 1 2 2 2 2 11 1 3 2 10 1 4 3 4 ar 5 3 9 1 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF02681_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2912 2 C 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1764 3 C1 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0684 4 C2 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1363 5 C3 3.6820 -2.1870 -0.5390 C.ar 1 UNK 0.0367 6 C4 3.3830 -3.5110 -0.8610 C.ar 1 UNK 0.0031 7 C5 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0003 8 C6 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0059 9 O1 3.0140 -0.0690 0.3280 O.3 1 UNK -0.5054 10 C7 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0774 11 H 3.3420 0.5700 -0.5050 H 1 UNK 0.2922 @BOND 1 1 2 2 2 2 3 1 3 2 10 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 11 1 @MOLECULE FDBF02681_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2916 2 C 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1719 3 C1 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0733 4 C2 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1984 5 C3 3.6820 -2.1870 -0.5390 C.ar 1 UNK 0.0421 6 C4 3.3830 -3.5110 -0.8610 C.ar 1 UNK 0.0033 7 C5 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0003 8 C6 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0060 9 O1 3.0140 -0.0690 0.3280 O.3 1 UNK -0.2865 10 C7 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0432 11 H -1.7120 -0.3780 0.5410 H 1 UNK 0.0395 @BOND 1 1 2 2 2 2 3 1 3 2 10 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 10 11 1 @MOLECULE FDBF02681_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.5054 2 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1363 3 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0684 4 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0059 5 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0003 6 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0031 7 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0367 8 O1 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2912 9 C6 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1764 10 C7 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0774 11 H 2.3810 0.9300 1.6290 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 1 @MOLECULE FDBF02681_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.2865 2 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1984 3 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0730 4 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0023 5 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK -0.0448 6 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0050 7 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0415 8 O1 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2912 9 C6 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1766 10 C7 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0774 11 H -3.0250 0.1920 -0.4140 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 1 @MOLECULE FDBF02682_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0648 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1411 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK 0.0370 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK 0.0031 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0003 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0056 7 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2956 8 C6 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1543 9 O1 3.0140 -0.0690 0.3280 O.3 1 UNK -0.4713 10 C7 3.4390 0.7590 -0.7510 C.3 1 UNK 0.2525 11 H -0.6700 -1.2130 0.5920 H 1 UNK 0.1083 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 11 1 11 9 10 1 @MOLECULE FDBF02682_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0761 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1412 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK 0.0370 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK 0.0031 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0003 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0063 7 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2830 8 C6 0.3860 -1.0320 0.8430 C.2 1 UNK 0.2372 9 O1 3.0140 -0.0690 0.3280 O.3 1 UNK -0.4798 10 C7 3.4390 0.7590 -0.7510 C.3 1 UNK 0.1805 11 H 3.6420 1.7690 -0.3640 H 1 UNK 0.0811 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 9 10 1 11 10 11 1 @MOLECULE FDBF02683_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0736 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1984 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK 0.0421 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK 0.0033 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0003 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0060 7 C6 -1.9550 -0.0230 0.5600 C.3 1 UNK -0.0182 8 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2912 9 C7 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1758 10 O1 3.0140 -0.0690 0.3280 O.3 1 UNK -0.2865 11 C8 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0647 12 H -3.0050 -0.2350 0.3120 H 1 UNK 0.0317 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 12 1 10 7 11 1 11 8 9 2 12 9 11 1 @MOLECULE FDBF02683_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0683 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1363 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK 0.0367 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK 0.0031 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0003 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0059 7 C6 -1.9550 -0.0230 0.5600 C.3 1 UNK 0.0086 8 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2912 9 C7 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1759 10 O1 3.0140 -0.0690 0.3280 O.3 1 UNK -0.5054 11 C8 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0693 12 H 3.3420 0.5700 -0.5050 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 11 1 10 8 9 2 11 9 11 1 12 10 12 1 @MOLECULE FDBF02684_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0683 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1414 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK 0.0370 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK 0.0031 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0003 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0059 7 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2916 8 C6 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1717 9 O1 3.0140 -0.0690 0.3280 O.3 1 UNK -0.4713 10 C7 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0432 11 C8 3.4390 0.7590 -0.7510 C.3 1 UNK 0.2525 12 H -1.7120 -0.3780 0.5410 H 1 UNK 0.0395 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 10 1 11 9 11 1 12 10 12 1 @MOLECULE FDBF02684_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4798 2 C 2.5050 0.7940 1.8980 C.3 1 UNK 0.1805 3 C1 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1407 4 C2 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0686 5 C3 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0059 6 C4 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0003 7 C5 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0031 8 C6 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0370 9 O1 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2912 10 C7 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1764 11 C8 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0774 12 H 3.5860 0.6480 1.7560 H 1 UNK 0.0811 @BOND 1 1 3 1 2 1 2 1 3 2 12 1 4 3 4 ar 5 3 8 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 1 @MOLECULE FDBF02684_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4713 2 C 2.5050 0.7940 1.8980 C.3 1 UNK 0.2525 3 C1 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1414 4 C2 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0680 5 C3 -1.0860 0.7380 -1.2110 C.ar 1 UNK -0.0025 6 C4 -1.9800 0.4440 -0.1810 C.ar 1 UNK -0.0448 7 C5 -1.5480 0.4690 1.1450 C.ar 1 UNK -0.0052 8 C6 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0364 9 O1 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2912 10 C7 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1764 11 C8 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0774 12 H -3.0250 0.1920 -0.4140 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 2 1 3 3 4 ar 4 3 8 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 12 1 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 1 @MOLECULE FDBF02685_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0686 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1414 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK 0.0370 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK 0.0031 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0003 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0059 7 C6 -1.9550 -0.0230 0.5600 C.3 1 UNK -0.0182 8 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2912 9 C7 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1756 10 O1 3.0140 -0.0690 0.3280 O.3 1 UNK -0.4713 11 C8 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0647 12 C9 3.4390 0.7590 -0.7510 C.3 1 UNK 0.2525 13 H -3.0050 -0.2350 0.3120 H 1 UNK 0.0317 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 13 1 10 7 11 1 11 8 9 2 12 9 11 1 13 10 12 1 @MOLECULE FDBF02685_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4240 -1.8710 0.2600 C.ar 1 UNK 0.0686 2 C1 2.7020 -1.3670 0.0210 C.ar 1 UNK 0.1407 3 C2 3.6820 -2.1870 -0.5390 C.ar 1 UNK 0.0370 4 C3 3.3830 -3.5110 -0.8610 C.ar 1 UNK 0.0031 5 C4 2.1050 -4.0150 -0.6210 C.ar 1 UNK 0.0003 6 C5 1.1250 -3.1960 -0.0610 C.ar 1 UNK 0.0059 7 C6 -1.9550 -0.0230 0.5600 C.3 1 UNK 0.0086 8 O 0.6800 -0.1080 1.6260 O.2 1 UNK -0.2912 9 C7 0.3860 -1.0320 0.8430 C.2 1 UNK 0.1760 10 O1 3.0140 -0.0690 0.3280 O.3 1 UNK -0.4798 11 C8 -1.0910 -1.2840 0.4920 C.3 1 UNK 0.0693 12 C9 3.4390 0.7590 -0.7510 C.3 1 UNK 0.1805 13 H 3.6420 1.7690 -0.3640 H 1 UNK 0.0811 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 11 1 10 8 9 2 11 9 11 1 12 10 12 1 13 12 13 1 @MOLECULE FDBF02686_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -8.6830 1.2500 1.0790 Cl 1 UNK -0.0822 2 C -7.0640 0.7970 0.6950 C.ar 1 UNK 0.0593 3 C1 -6.4890 1.2430 -0.4980 C.ar 1 UNK 0.0321 4 C2 -5.1940 0.8480 -0.7490 C.ar 1 UNK 0.1027 5 N -4.3850 1.1420 -1.8470 N.ar 1 UNK -0.1908 6 C3 -3.1200 0.5130 -1.6670 C.ar 1 UNK 0.3501 7 O -2.1700 0.5590 -2.4360 O.2 1 UNK -0.2444 8 N1 -3.2040 -0.1670 -0.4220 N.ar 1 UNK -0.2803 9 C4 -4.4740 0.0430 0.1320 C.ar 1 UNK 0.0816 10 C5 -5.0260 -0.4050 1.3140 C.ar 1 UNK 0.0197 11 C6 -6.3410 -0.0180 1.5910 C.ar 1 UNK 0.0130 12 N2 0.5400 -2.0590 0.1480 N.3 1 UNK -0.2974 13 C7 -0.6220 -2.9300 -0.0790 C.3 1 UNK 0.0705 14 C8 -1.7900 -2.1460 -0.6800 C.3 1 UNK 0.0398 15 C9 -2.1680 -0.9540 0.1990 C.3 1 UNK 0.0927 16 C10 -0.9330 -0.1030 0.4950 C.3 1 UNK 0.0398 17 C11 0.2060 -0.9550 1.0580 C.3 1 UNK 0.0705 18 H 1.3850 -2.6420 0.5450 H 1 UNK 0.1232 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 2 9 6 8 ar 10 8 9 ar 11 8 15 1 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 18 1 16 12 17 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 @MOLECULE FDBF02687_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3420 -2.1030 -0.5830 O.2 1 UNK -0.2445 2 C 5.9390 -0.9730 -0.3440 C.ar 1 UNK 0.3499 3 N 4.5870 -0.5270 -0.2700 N.ar 1 UNK -0.2828 4 C1 4.5820 0.8460 0.0280 C.ar 1 UNK 0.0813 5 C2 5.9050 1.2680 0.1420 C.ar 1 UNK 0.1018 6 N1 6.7410 0.1730 -0.0820 N.ar 1 UNK -0.1908 7 C3 6.2430 2.5710 0.4300 C.ar 1 UNK 0.0207 8 C4 5.1890 3.4720 0.6070 C.ar 1 UNK 0.0016 9 C5 3.8470 3.0510 0.4940 C.ar 1 UNK 0.0016 10 C6 3.5290 1.7210 0.2000 C.ar 1 UNK 0.0188 11 C7 3.4220 -1.3460 -0.4670 C.3 1 UNK 0.0851 12 H 3.0640 -1.8020 0.4680 H 1 UNK 0.0572 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 5 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF02687_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5410 3.7100 -2.1150 O.2 1 UNK -0.2444 2 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.2771 3 C 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0739 4 C1 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1012 5 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1908 6 C2 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.3502 7 C3 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0207 8 C4 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0010 9 C5 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0068 10 C6 1.8890 0.9730 1.6170 C.ar 1 UNK -0.0276 11 C7 0.9700 0.8970 -1.4270 C.3 1 UNK 0.1352 12 H 1.8790 -0.0840 1.3120 H 1 UNK 0.0645 @BOND 1 1 6 2 2 2 11 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 3 10 ar 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 12 1 @MOLECULE FDBF02688_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -8.6830 1.2500 1.0790 Cl 1 UNK -0.0822 2 C -7.0640 0.7970 0.6950 C.ar 1 UNK 0.0593 3 C1 -6.4890 1.2430 -0.4980 C.ar 1 UNK 0.0321 4 C2 -5.1940 0.8480 -0.7490 C.ar 1 UNK 0.1027 5 N -4.3850 1.1420 -1.8470 N.ar 1 UNK -0.1908 6 C3 -3.1200 0.5130 -1.6670 C.ar 1 UNK 0.3501 7 O -2.1700 0.5590 -2.4360 O.2 1 UNK -0.2444 8 N1 -3.2040 -0.1670 -0.4220 N.ar 1 UNK -0.2803 9 C4 -4.4740 0.0430 0.1320 C.ar 1 UNK 0.0816 10 C5 -5.0260 -0.4050 1.3140 C.ar 1 UNK 0.0197 11 C6 -6.3410 -0.0180 1.5910 C.ar 1 UNK 0.0130 12 N2 0.5400 -2.0590 0.1480 N.3 1 UNK -0.2765 13 C7 -0.6220 -2.9300 -0.0790 C.3 1 UNK 0.0738 14 C8 -1.7900 -2.1460 -0.6800 C.3 1 UNK 0.0401 15 C9 -2.1680 -0.9540 0.1990 C.3 1 UNK 0.0927 16 C10 -0.9330 -0.1030 0.4950 C.3 1 UNK 0.0401 17 C11 0.2060 -0.9550 1.0580 C.3 1 UNK 0.0738 18 C12 1.6640 -2.8340 0.6760 C.3 1 UNK 0.0459 19 H 2.5700 -2.2200 0.7870 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 2 9 6 8 ar 10 8 9 ar 11 8 15 1 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 18 1 16 12 17 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 18 19 1 @MOLECULE FDBF02689_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3420 -2.1030 -0.5830 O.2 1 UNK -0.2444 2 C 5.9390 -0.9730 -0.3440 C.ar 1 UNK 0.3502 3 N 4.5870 -0.5270 -0.2700 N.ar 1 UNK -0.2788 4 C1 4.5820 0.8460 0.0280 C.ar 1 UNK 0.0816 5 C2 5.9050 1.2680 0.1420 C.ar 1 UNK 0.1018 6 N1 6.7410 0.1730 -0.0820 N.ar 1 UNK -0.1908 7 C3 6.2430 2.5710 0.4300 C.ar 1 UNK 0.0207 8 C4 5.1890 3.4720 0.6070 C.ar 1 UNK 0.0016 9 C5 3.8470 3.0510 0.4940 C.ar 1 UNK 0.0016 10 C6 3.5290 1.7210 0.2000 C.ar 1 UNK 0.0188 11 C7 2.9250 -1.9790 0.8310 C.3 1 UNK -0.0016 12 C8 3.4220 -1.3460 -0.4670 C.3 1 UNK 0.1061 13 H 2.0190 -2.5930 0.7200 H 1 UNK 0.0332 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 5 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 14 11 13 1 @MOLECULE FDBF02690_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -8.6830 1.2500 1.0790 Cl 1 UNK -0.0822 2 C -7.0640 0.7970 0.6950 C.ar 1 UNK 0.0593 3 C1 -6.4890 1.2430 -0.4980 C.ar 1 UNK 0.0321 4 C2 -5.1940 0.8480 -0.7490 C.ar 1 UNK 0.1027 5 N -4.3850 1.1420 -1.8470 N.ar 1 UNK -0.1908 6 C3 -3.1200 0.5130 -1.6670 C.ar 1 UNK 0.3501 7 O -2.1700 0.5590 -2.4360 O.2 1 UNK -0.2444 8 N1 -3.2040 -0.1670 -0.4220 N.ar 1 UNK -0.2803 9 C4 -4.4740 0.0430 0.1320 C.ar 1 UNK 0.0816 10 C5 -5.0260 -0.4050 1.3140 C.ar 1 UNK 0.0197 11 C6 -6.3410 -0.0180 1.5910 C.ar 1 UNK 0.0130 12 N2 0.5400 -2.0590 0.1480 N.3 1 UNK -0.2729 13 C7 -0.6220 -2.9300 -0.0790 C.3 1 UNK 0.0740 14 C8 -1.7900 -2.1460 -0.6800 C.3 1 UNK 0.0401 15 C9 -2.1680 -0.9540 0.1990 C.3 1 UNK 0.0927 16 C10 -0.9330 -0.1030 0.4950 C.3 1 UNK 0.0401 17 C11 0.2060 -0.9550 1.0580 C.3 1 UNK 0.0740 18 C12 1.6640 -2.8340 0.6760 C.3 1 UNK 0.0675 19 C13 2.9250 -1.9790 0.8310 C.3 1 UNK -0.0090 20 H 3.2830 -1.5230 -0.1030 H 1 UNK 0.0327 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 2 9 6 8 ar 10 8 9 ar 11 8 15 1 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 18 1 16 12 17 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 18 19 1 22 19 20 1 @MOLECULE FDBF02691_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.3420 -2.1030 -0.5830 O.2 1 UNK -0.2444 2 C 5.9390 -0.9730 -0.3440 C.ar 1 UNK 0.3502 3 N 4.5870 -0.5270 -0.2700 N.ar 1 UNK -0.2785 4 C1 4.5820 0.8460 0.0280 C.ar 1 UNK 0.0816 5 C2 5.9050 1.2680 0.1420 C.ar 1 UNK 0.1018 6 N1 6.7410 0.1730 -0.0820 N.ar 1 UNK -0.1908 7 C3 6.2430 2.5710 0.4300 C.ar 1 UNK 0.0207 8 C4 5.1890 3.4720 0.6070 C.ar 1 UNK 0.0016 9 C5 3.8470 3.0510 0.4940 C.ar 1 UNK 0.0016 10 C6 3.5290 1.7210 0.2000 C.ar 1 UNK 0.0188 11 C7 1.6640 -2.8340 0.6760 C.3 1 UNK -0.0244 12 C8 2.9250 -1.9790 0.8310 C.3 1 UNK 0.0201 13 C9 3.4220 -1.3460 -0.4670 C.3 1 UNK 0.1103 14 H 0.8190 -2.2520 0.2790 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 13 1 5 3 4 ar 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 5 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 14 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF02693_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -8.6830 1.2500 1.0790 Cl 1 UNK -0.0822 2 C -7.0640 0.7970 0.6950 C.ar 1 UNK 0.0593 3 C1 -6.4890 1.2430 -0.4980 C.ar 1 UNK 0.0321 4 C2 -5.1940 0.8480 -0.7490 C.ar 1 UNK 0.1024 5 N -4.3850 1.1420 -1.8470 N.ar 1 UNK -0.1910 6 C3 -3.1200 0.5130 -1.6670 C.ar 1 UNK 0.3469 7 O -2.1700 0.5590 -2.4360 O.2 1 UNK -0.2447 8 N1 -3.2040 -0.1670 -0.4220 N.ar 1 UNK -0.3039 9 C4 -4.4740 0.0430 0.1320 C.ar 1 UNK 0.0781 10 C5 -5.0260 -0.4050 1.3140 C.ar 1 UNK 0.0195 11 C6 -6.3410 -0.0180 1.5910 C.ar 1 UNK 0.0130 12 H -2.4140 -0.7670 0.0520 H 1 UNK 0.1705 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 2 9 6 8 ar 10 8 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02694_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 I -5.1740 0.6040 -2.8930 I 1 UNK -0.0432 2 C -5.3720 0.9710 -0.8430 C.ar 1 UNK 0.0223 3 C1 -5.1360 -0.0200 0.1110 C.ar 1 UNK -0.0397 4 C2 -5.2770 0.2700 1.4680 C.ar 1 UNK -0.0079 5 C3 -5.6560 1.5510 1.8710 C.ar 1 UNK -0.0006 6 C4 -5.8920 2.5410 0.9180 C.ar 1 UNK 0.0004 7 C5 -5.7500 2.2510 -0.4390 C.ar 1 UNK 0.0052 8 H -4.8340 -1.0420 -0.1640 H 1 UNK 0.0634 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF02694_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 I -3.8500 2.2130 -0.0700 I 1 UNK -0.0425 2 C -2.5650 0.5820 -0.0210 C.ar 1 UNK 0.0295 3 C1 -1.2280 0.7560 0.3380 C.ar 1 UNK -0.0025 4 C2 -0.3660 -0.3400 0.3710 C.ar 1 UNK -0.0446 5 C3 -0.8400 -1.6100 0.0460 C.ar 1 UNK -0.0083 6 C4 -2.1770 -1.7850 -0.3130 C.ar 1 UNK -0.0002 7 C5 -3.0390 -0.6890 -0.3470 C.ar 1 UNK 0.0057 8 H 0.6880 -0.2030 0.6540 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 ar @MOLECULE FDBF02694_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 I 6.7790 -0.9040 -0.3500 I 1 UNK -0.0425 2 C 4.8080 -0.2570 -0.2360 C.ar 1 UNK 0.0300 3 C1 4.4180 0.6160 0.7800 C.ar 1 UNK 0.0052 4 C2 3.0950 1.0520 0.8560 C.ar 1 UNK -0.0079 5 C3 2.1660 0.6140 -0.0840 C.ar 1 UNK -0.0450 6 C4 2.5520 -0.2570 -1.1010 C.ar 1 UNK -0.0079 7 C5 3.8750 -0.6930 -1.1770 C.ar 1 UNK 0.0052 8 H 1.1230 0.9580 -0.0250 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar @MOLECULE FDBF02696_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7650 0.4460 0.2110 O.3 1 UNK -0.3524 2 F 0.2060 -1.5420 0.6360 F 1 UNK -0.1982 3 C 0.2400 -0.4720 -0.2020 C.3 1 UNK 0.3372 4 H -1.7690 -0.0020 0.1860 H 1 UNK 0.2134 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF02696_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7650 0.4460 0.2110 O.3 1 UNK -0.1889 2 F 0.2060 -1.5420 0.6360 F 1 UNK -0.2057 3 C 0.2400 -0.4720 -0.2020 C.3 1 UNK 0.2895 4 H 1.2260 0.0080 -0.1150 H 1 UNK 0.1051 @BOND 1 1 3 1 2 2 3 1 3 3 4 1 @MOLECULE FDBF02697_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.0000 1.4090 1.0820 F 1 UNK -0.1994 2 C 0.0000 0.5950 -0.0040 C.3 1 UNK 0.3324 3 F1 0.0000 1.4010 -1.0970 F 1 UNK -0.1994 4 F2 1.3330 -1.0240 -1.0870 F 1 UNK -0.1652 5 C1 1.2640 -0.2260 -0.0020 C.3 1 UNK 0.4508 6 F3 1.3170 -1.0140 1.0940 F 1 UNK -0.1652 7 F4 2.3610 0.5610 0.0050 F 1 UNK -0.1652 8 H -0.9220 -0.0040 -0.0020 H 1 UNK 0.1113 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 8 1 5 4 5 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF02697_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.6750 1.2530 -0.9050 F 1 UNK -0.1675 2 C 1.5900 0.1850 -0.0830 C.3 1 UNK 0.4235 3 F1 2.5780 -0.6710 -0.4200 F 1 UNK -0.1675 4 F2 1.8190 0.6120 1.1770 F 1 UNK -0.1675 5 F3 0.2060 -1.5420 0.6360 F 1 UNK -0.2327 6 C1 0.2400 -0.4720 -0.2020 C.3 1 UNK 0.2341 7 H -0.5370 0.2380 0.1170 H 1 UNK 0.0775 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 2 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF02698_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.8900 -0.7260 -0.6380 F 1 UNK -0.1662 2 C 1.9280 0.1240 -0.1990 C.3 1 UNK 0.4533 3 F1 2.0400 0.1800 1.1500 F 1 UNK -0.1662 4 O 0.6720 -0.4410 -0.5310 O.3 1 UNK -0.2517 5 F2 -0.3320 1.5740 -0.6930 F 1 UNK -0.1782 6 C1 -0.4220 0.3580 -0.0970 C.3 1 UNK 0.3510 7 F3 -0.3490 0.5510 1.2410 F 1 UNK -0.1782 8 H -1.3820 -0.1060 -0.3700 H 1 UNK 0.1362 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 4 6 1 5 5 6 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF02698_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7650 0.4460 0.2110 O.3 1 UNK -0.2736 2 F -2.9700 0.8150 0.5100 F 1 UNK -0.1663 3 C -2.0580 -0.1310 0.1780 C.3 1 UNK 0.4516 4 F1 -2.3150 -0.4950 -1.1020 F 1 UNK -0.1663 5 F2 0.2060 -1.5420 0.6360 F 1 UNK -0.2086 6 C1 0.2400 -0.4720 -0.2020 C.3 1 UNK 0.2610 7 H 1.2260 0.0080 -0.1150 H 1 UNK 0.1023 @BOND 1 1 6 1 2 1 3 1 3 2 3 1 4 3 4 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF02699_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7650 0.4460 0.2110 O.3 1 UNK -0.3501 2 F 1.6750 1.2530 -0.9050 F 1 UNK -0.1650 3 C 1.5900 0.1850 -0.0830 C.3 1 UNK 0.4552 4 F1 2.5780 -0.6710 -0.4200 F 1 UNK -0.1650 5 F2 1.8190 0.6120 1.1770 F 1 UNK -0.1650 6 F3 0.2060 -1.5420 0.6360 F 1 UNK -0.1946 7 C1 0.2400 -0.4720 -0.2020 C.3 1 UNK 0.3711 8 H -1.7690 -0.0020 0.1860 H 1 UNK 0.2135 @BOND 1 1 7 1 2 1 8 1 3 2 3 1 4 3 4 1 5 3 7 1 6 3 5 1 7 6 7 1 @MOLECULE FDBF02701_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK -0.0101 2 Cl -2.1530 -2.7250 2.3840 Cl 1 UNK -0.1153 3 C1 -1.8920 -2.8850 0.6180 C.3 1 UNK 0.0758 4 C2 -1.0600 -4.1370 0.3520 C.3 1 UNK 0.0172 5 H -0.2280 -1.4620 0.3450 H 1 UNK 0.0325 @BOND 1 1 5 1 2 1 3 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF02702_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2656 2 C 2.4700 -1.1560 0.3030 C.3 1 UNK 0.1379 3 C1 2.7960 0.3380 0.3490 C.3 1 UNK 0.0226 4 C2 4.0380 0.4850 -0.5290 C.3 1 UNK -0.0045 5 C3 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0683 6 C4 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0900 7 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2702 8 C5 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2752 9 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.0866 10 H 4.6960 1.3120 -0.2240 H 1 UNK 0.0330 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 10 1 9 7 8 2 10 8 9 am @MOLECULE FDBF02702_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2652 2 C 2.4700 -1.1560 0.3030 C.3 1 UNK 0.1382 3 C1 2.7960 0.3380 0.3490 C.3 1 UNK 0.0265 4 C2 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0136 5 C3 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0722 6 C4 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0900 7 C5 4.9470 1.6270 -0.1070 C.3 1 UNK -0.0249 8 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2702 9 C6 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2752 10 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.0866 11 H 4.4170 2.5910 -0.1210 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 2 9 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 7 1 9 7 11 1 10 8 9 2 11 9 10 am @MOLECULE FDBF02702_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2653 2 C 2.4700 -1.1560 0.3030 C.3 1 UNK 0.1363 3 C1 2.7960 0.3380 0.3490 C.3 1 UNK 0.0268 4 C2 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0178 5 C3 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0725 6 C4 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0900 7 C5 4.9470 1.6270 -0.1070 C.3 1 UNK 0.0015 8 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2721 9 C6 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2524 10 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.2327 11 H -0.9380 -1.5670 0.1140 H 1 UNK 0.1728 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 2 9 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 7 1 9 8 9 2 10 9 10 am 11 10 11 1 @MOLECULE FDBF02702_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5820 -0.5280 1.9420 O.2 1 UNK -0.2721 2 C -1.4170 -0.4790 0.7260 C.2 1 UNK 0.2524 3 N -0.3020 0.0240 0.0780 N.am 1 UNK -0.2327 4 N1 -3.2440 -1.9850 0.4650 N.3 1 UNK -0.2653 5 C1 -2.4610 -0.9570 -0.2310 C.3 1 UNK 0.1363 6 C2 -3.4510 0.1560 -0.5800 C.3 1 UNK 0.0268 7 C3 -4.7730 -0.3020 0.0330 C.3 1 UNK 0.0192 8 C4 -4.6320 -1.8170 0.0310 C.3 1 UNK 0.0726 9 C5 -2.7520 -3.3360 0.2290 C.3 1 UNK 0.0900 10 H 0.5660 0.4390 0.6090 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 10 1 5 4 5 1 6 4 8 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF02703_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2765 2 C 2.4700 -1.1560 0.3030 C.3 1 UNK 0.0354 3 C1 2.7960 0.3380 0.3490 C.3 1 UNK 0.0130 4 C2 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0170 5 C3 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0718 6 C4 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0893 7 C5 4.2110 2.9660 -0.1260 C.3 1 UNK 0.0000 8 C6 5.1280 4.1120 0.2690 C.3 1 UNK 0.0000 9 C7 4.9470 1.6270 -0.1070 C.3 1 UNK 0.0014 10 H 1.5210 -1.3440 -0.2220 H 1 UNK 0.0484 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 2 10 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 9 1 9 7 9 1 10 7 8 1 @MOLECULE FDBF02705_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.0891 2 Cl -2.1530 -2.7250 2.3840 Cl 1 UNK -0.1135 3 C1 -1.8920 -2.8850 0.6180 C.3 1 UNK 0.0959 4 C2 -1.0600 -4.1370 0.3520 C.3 1 UNK 0.0190 5 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2633 6 C3 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.3198 7 N 0.0980 -1.4130 0.4510 N.am 1 UNK -0.2025 8 H -1.8620 -0.7110 0.1980 H 1 UNK 0.0557 @BOND 1 1 8 1 2 1 7 1 3 1 3 1 4 2 3 1 5 3 4 1 6 5 6 2 7 6 7 am @MOLECULE FDBF02705_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.1310 2 Cl -2.1530 -2.7250 2.3840 Cl 1 UNK -0.1131 3 C1 -1.8920 -2.8850 0.6180 C.3 1 UNK 0.1016 4 C2 -1.0600 -4.1370 0.3520 C.3 1 UNK 0.0194 5 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2778 6 C3 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2195 7 N 0.0980 -1.4130 0.4510 N.am 1 UNK -0.2074 8 H 2.1290 -1.2240 0.1140 H 1 UNK 0.1269 @BOND 1 1 7 1 2 1 3 1 3 2 3 1 4 3 4 1 5 5 6 2 6 6 8 1 7 6 7 am @MOLECULE FDBF02706_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6080 -1.2320 0.2460 O.2 1 UNK -0.2734 2 C 4.9110 -0.0760 -0.0600 C.2 1 UNK 0.2415 3 N 6.0870 0.2750 -0.7250 N.am 1 UNK -0.2749 4 C1 7.0810 -0.7130 -1.1240 C.3 1 UNK 0.1149 5 C2 6.4070 1.6580 -1.0690 C.3 1 UNK 0.1149 6 N1 3.0750 1.2150 -0.8570 N.3 1 UNK -0.2106 7 C3 1.8620 0.4530 -0.5250 C.3 1 UNK 0.0850 8 C4 1.6820 0.7280 0.9570 C.3 1 UNK -0.0031 9 C5 3.1080 0.7060 1.5000 C.3 1 UNK 0.0239 10 C6 3.9790 1.0410 0.2900 C.3 1 UNK 0.1486 11 H 1.0210 -0.0040 1.4430 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 1 5 3 5 1 6 6 7 1 7 6 10 1 8 7 8 1 9 8 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02706_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.0896 2 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2653 3 C1 2.4700 -1.1560 0.3030 C.3 1 UNK 0.1365 4 C2 2.7960 0.3380 0.3490 C.3 1 UNK 0.0268 5 C3 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0192 6 C4 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0726 7 C5 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0900 8 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2719 9 C6 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2556 10 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.2089 11 H -1.8620 -0.7110 0.1980 H 1 UNK 0.0558 @BOND 1 1 11 1 2 1 10 1 3 2 6 1 4 2 7 1 5 2 3 1 6 3 9 1 7 3 4 1 8 4 5 1 9 5 6 1 10 8 9 2 11 9 10 am @MOLECULE FDBF02706_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.0896 2 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2653 3 C1 2.4700 -1.1560 0.3030 C.3 1 UNK 0.1365 4 C2 2.7960 0.3380 0.3490 C.3 1 UNK 0.0268 5 C3 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0178 6 C4 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0725 7 C5 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0900 8 C6 4.9470 1.6270 -0.1070 C.3 1 UNK 0.0015 9 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2719 10 C7 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2556 11 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.2089 12 H -1.8620 -0.7110 0.1980 H 1 UNK 0.0558 @BOND 1 1 12 1 2 1 11 1 3 2 6 1 4 2 7 1 5 2 3 1 6 3 10 1 7 3 4 1 8 4 5 1 9 5 6 1 10 5 8 1 11 9 10 2 12 10 11 am @MOLECULE FDBF02706_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5820 -0.5280 1.9420 O.2 1 UNK -0.2719 2 C -1.4170 -0.4790 0.7260 C.2 1 UNK 0.2559 3 N -0.3020 0.0240 0.0780 N.am 1 UNK -0.2024 4 N1 -3.2440 -1.9850 0.4650 N.3 1 UNK -0.2656 5 C1 -2.4610 -0.9570 -0.2310 C.3 1 UNK 0.1362 6 C2 -3.4510 0.1560 -0.5800 C.3 1 UNK 0.0225 7 C3 -4.7730 -0.3020 0.0330 C.3 1 UNK -0.0045 8 C4 -4.6320 -1.8170 0.0310 C.3 1 UNK 0.0683 9 C5 -2.7520 -3.3360 0.2290 C.3 1 UNK 0.0900 10 C6 0.8390 0.5700 0.7760 C.3 1 UNK 0.1385 11 H -5.6570 0.0550 -0.5140 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 10 1 5 4 5 1 6 4 8 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 11 1 11 7 8 1 @MOLECULE FDBF02706_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5820 -0.5280 1.9420 O.2 1 UNK -0.2719 2 C -1.4170 -0.4790 0.7260 C.2 1 UNK 0.2559 3 N -0.3020 0.0240 0.0780 N.am 1 UNK -0.2024 4 C1 -5.9950 0.1910 -0.7230 C.3 1 UNK -0.0249 5 N1 -3.2440 -1.9850 0.4650 N.3 1 UNK -0.2653 6 C2 -2.4610 -0.9570 -0.2310 C.3 1 UNK 0.1365 7 C3 -3.4510 0.1560 -0.5800 C.3 1 UNK 0.0264 8 C4 -4.7730 -0.3020 0.0330 C.3 1 UNK 0.0136 9 C5 -4.6320 -1.8170 0.0310 C.3 1 UNK 0.0722 10 C6 -2.7520 -3.3360 0.2290 C.3 1 UNK 0.0900 11 C7 0.8390 0.5700 0.7760 C.3 1 UNK 0.1385 12 H -6.0190 1.2900 -0.7780 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 11 1 5 4 12 1 6 4 8 1 7 5 6 1 8 5 9 1 9 5 10 1 10 6 7 1 11 7 8 1 12 8 9 1 @MOLECULE FDBF02708_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2653 2 C 2.4700 -1.1560 0.3030 C.3 1 UNK 0.1363 3 C1 2.7960 0.3380 0.3490 C.3 1 UNK 0.0268 4 C2 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0178 5 C3 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0725 6 C4 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0900 7 C5 4.2110 2.9660 -0.1260 C.3 1 UNK 0.0000 8 C6 5.1280 4.1120 0.2690 C.3 1 UNK 0.0000 9 C7 4.9470 1.6270 -0.1070 C.3 1 UNK 0.0014 10 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2721 11 C8 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2524 12 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.2327 13 H -0.9380 -1.5670 0.1140 H 1 UNK 0.1728 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 2 11 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 9 1 9 7 9 1 10 7 8 1 11 10 11 2 12 11 12 am 13 12 13 1 @MOLECULE FDBF02709_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.0887 2 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2653 3 C1 2.4700 -1.1560 0.3030 C.3 1 UNK 0.1365 4 C2 2.7960 0.3380 0.3490 C.3 1 UNK 0.0268 5 C3 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0192 6 C4 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0726 7 C5 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0900 8 Cl -2.1530 -2.7250 2.3840 Cl 1 UNK -0.1135 9 C6 -1.8920 -2.8850 0.6180 C.3 1 UNK 0.0959 10 C7 -1.0600 -4.1370 0.3520 C.3 1 UNK 0.0190 11 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2719 12 C8 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2556 13 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.2091 14 H -1.8620 -0.7110 0.1980 H 1 UNK 0.0556 @BOND 1 1 14 1 2 1 13 1 3 1 9 1 4 2 6 1 5 2 7 1 6 2 3 1 7 3 12 1 8 3 4 1 9 4 5 1 10 5 6 1 11 8 9 1 12 9 10 1 13 11 12 2 14 12 13 am @MOLECULE FDBF02709_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.1313 2 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2656 3 C1 2.4700 -1.1560 0.3030 C.3 1 UNK 0.1362 4 C2 2.7960 0.3380 0.3490 C.3 1 UNK 0.0225 5 C3 4.0380 0.4850 -0.5290 C.3 1 UNK -0.0045 6 C4 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0683 7 C5 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0900 8 Cl -2.1530 -2.7250 2.3840 Cl 1 UNK -0.1131 9 C6 -1.8920 -2.8850 0.6180 C.3 1 UNK 0.1016 10 C7 -1.0600 -4.1370 0.3520 C.3 1 UNK 0.0194 11 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2719 12 C8 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2559 13 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.2030 14 H 4.6960 1.3120 -0.2240 H 1 UNK 0.0330 @BOND 1 1 13 1 2 1 9 1 3 2 6 1 4 2 7 1 5 2 3 1 6 3 12 1 7 3 4 1 8 4 5 1 9 5 6 1 10 5 14 1 11 8 9 1 12 9 10 1 13 11 12 2 14 12 13 am @MOLECULE FDBF02709_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.0887 2 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2653 3 C1 2.4700 -1.1560 0.3030 C.3 1 UNK 0.1365 4 C2 2.7960 0.3380 0.3490 C.3 1 UNK 0.0268 5 C3 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0178 6 C4 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0725 7 C5 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0900 8 C6 4.9470 1.6270 -0.1070 C.3 1 UNK 0.0015 9 Cl -2.1530 -2.7250 2.3840 Cl 1 UNK -0.1135 10 C7 -1.8920 -2.8850 0.6180 C.3 1 UNK 0.0959 11 C8 -1.0600 -4.1370 0.3520 C.3 1 UNK 0.0190 12 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2719 13 C9 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2556 14 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.2091 15 H -1.8620 -0.7110 0.1980 H 1 UNK 0.0556 @BOND 1 1 15 1 2 1 14 1 3 1 10 1 4 2 6 1 5 2 7 1 6 2 3 1 7 3 13 1 8 3 4 1 9 4 5 1 10 5 6 1 11 5 8 1 12 9 10 1 13 10 11 1 14 12 13 2 15 13 14 am @MOLECULE FDBF02709_H_4 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.1313 2 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2653 3 C1 2.4700 -1.1560 0.3030 C.3 1 UNK 0.1365 4 C2 2.7960 0.3380 0.3490 C.3 1 UNK 0.0264 5 C3 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0136 6 C4 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0722 7 C5 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0900 8 C6 4.9470 1.6270 -0.1070 C.3 1 UNK -0.0249 9 Cl -2.1530 -2.7250 2.3840 Cl 1 UNK -0.1131 10 C7 -1.8920 -2.8850 0.6180 C.3 1 UNK 0.1016 11 C8 -1.0600 -4.1370 0.3520 C.3 1 UNK 0.0194 12 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2719 13 C9 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2559 14 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.2030 15 H 4.4170 2.5910 -0.1210 H 1 UNK 0.0313 @BOND 1 1 14 1 2 1 10 1 3 2 6 1 4 2 7 1 5 2 3 1 6 3 13 1 7 3 4 1 8 4 5 1 9 5 6 1 10 5 8 1 11 8 15 1 12 9 10 1 13 10 11 1 14 12 13 2 15 13 14 am @MOLECULE FDBF02710_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2640 -1.6150 0.0080 C.3 1 UNK 0.0896 2 N 3.5330 -1.7740 -0.4980 N.3 1 UNK -0.2653 3 C1 2.4700 -1.1560 0.3030 C.3 1 UNK 0.1365 4 C2 2.7960 0.3380 0.3490 C.3 1 UNK 0.0268 5 C3 4.0380 0.4850 -0.5290 C.3 1 UNK 0.0178 6 C4 4.6930 -0.8840 -0.4100 C.3 1 UNK 0.0725 7 C5 3.8490 -3.1330 -0.0800 C.3 1 UNK 0.0900 8 C6 4.2110 2.9660 -0.1260 C.3 1 UNK 0.0000 9 C7 5.1280 4.1120 0.2690 C.3 1 UNK 0.0000 10 C8 4.9470 1.6270 -0.1070 C.3 1 UNK 0.0014 11 O 1.1340 -1.5750 -1.6270 O.2 1 UNK -0.2719 12 C9 1.1810 -1.4110 -0.4100 C.2 1 UNK 0.2556 13 N1 0.0980 -1.4130 0.4510 N.am 1 UNK -0.2089 14 H -1.8620 -0.7110 0.1980 H 1 UNK 0.0558 @BOND 1 1 14 1 2 1 13 1 3 2 6 1 4 2 7 1 5 2 3 1 6 3 12 1 7 3 4 1 8 4 5 1 9 5 6 1 10 5 10 1 11 8 10 1 12 8 9 1 13 11 12 2 14 12 13 am @MOLECULE FDBF02714_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK -0.0422 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0283 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0188 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0739 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0160 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0069 7 O 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2913 8 C6 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1729 9 C7 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0772 10 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2629 11 C8 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.3247 12 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1715 13 H 1.7120 1.3290 0.6620 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 13 1 3 1 6 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 12 1 8 4 5 ar 9 5 6 ar 10 7 8 2 11 8 9 1 12 10 11 2 13 11 12 am @MOLECULE FDBF02714_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.0029 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0360 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0194 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0732 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0166 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0014 7 O 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2913 8 C6 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1735 9 C7 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0773 10 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2774 11 C8 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2237 12 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1826 13 H -5.2800 -0.4020 -0.1220 H 1 UNK 0.1273 @BOND 1 1 2 ar 2 1 6 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 1 11 10 11 2 12 11 12 am 13 11 13 1 @MOLECULE FDBF02715_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK -0.0422 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0283 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0188 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0734 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0160 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0069 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0968 8 O 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2913 9 C7 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1729 10 C8 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0772 11 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2730 12 C9 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2461 13 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1792 14 H 1.7120 1.3290 0.6620 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 14 1 3 1 6 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 13 1 8 4 5 ar 9 5 6 ar 10 7 12 1 11 8 9 2 12 9 10 1 13 11 12 2 14 12 13 am @MOLECULE FDBF02715_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.0029 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0360 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0194 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0734 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0166 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0014 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0612 8 O 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2913 9 C7 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1735 10 C8 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0773 11 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2733 12 C9 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2413 13 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1795 14 H -6.4840 -0.7380 0.3290 H 1 UNK 0.0410 @BOND 1 1 2 ar 2 1 6 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 7 14 1 10 7 12 1 11 8 9 2 12 9 10 1 13 11 12 2 14 12 13 am @MOLECULE FDBF02716_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK -0.0450 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0070 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0160 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0733 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0160 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0070 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0872 8 C7 -6.8120 -0.8380 0.5850 C.3 1 UNK 0.0096 9 C8 -8.0930 -1.1150 -0.1890 C.3 1 UNK 0.0005 10 O -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2730 11 C9 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2456 12 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1792 13 H 1.7120 1.3290 0.6620 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 13 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 11 1 10 7 8 1 11 8 9 1 12 10 11 2 13 11 12 am @MOLECULE FDBF02716_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK -0.0082 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0438 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0083 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0728 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0166 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0007 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0872 8 C7 -6.8120 -0.8380 0.5850 C.3 1 UNK 0.0096 9 C8 -8.0930 -1.1150 -0.1890 C.3 1 UNK 0.0005 10 O -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2730 11 C9 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2456 12 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1792 13 H 0.9320 1.2860 -1.7380 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 2 13 1 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 11 1 10 7 8 1 11 8 9 1 12 10 11 2 13 11 12 am @MOLECULE FDBF02716_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6030 -0.4120 -0.0400 C.ar 1 UNK 0.0734 2 C1 -5.5210 -1.4510 -0.1940 C.ar 1 UNK 0.0166 3 C2 -6.8860 -1.2000 -0.0630 C.ar 1 UNK 0.0013 4 C3 -7.3350 0.0890 0.2210 C.ar 1 UNK 0.0001 5 C4 -6.4170 1.1290 0.3740 C.ar 1 UNK 0.0013 6 C5 -5.0510 0.8780 0.2440 C.ar 1 UNK 0.0166 7 O -2.2520 1.4360 0.2230 O.2 1 UNK -0.2730 8 C6 -2.1710 0.2430 -0.0470 C.2 1 UNK 0.2455 9 N -3.2170 -0.6670 -0.1720 N.am 1 UNK -0.1792 10 C7 1.7040 -0.2610 -0.2960 C.3 1 UNK -0.0259 11 C8 0.3740 0.4830 -0.1450 C.3 1 UNK 0.0051 12 C9 -0.8310 -0.4490 -0.2650 C.3 1 UNK 0.0869 13 H 2.5580 0.4230 -0.1810 H 1 UNK 0.0313 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 12 1 10 8 9 am 11 10 13 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF02717_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4799 2 C 2.5050 0.7940 1.8980 C.3 1 UNK 0.1805 3 C1 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1382 4 C2 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0382 5 C3 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0197 6 C4 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0740 7 C5 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0197 8 C6 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0382 9 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2629 10 C7 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.3247 11 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1715 12 H 3.5860 0.6480 1.7560 H 1 UNK 0.0811 @BOND 1 1 3 1 2 1 2 1 3 2 12 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF02717_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4720 2 C 2.5050 0.7940 1.8980 C.3 1 UNK 0.2524 3 C1 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1310 4 C2 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0097 5 C3 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0113 6 C4 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0734 7 C5 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0197 8 C6 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0376 9 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2629 10 C7 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.3247 11 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1715 12 H 0.9320 1.2860 -1.7380 H 1 UNK 0.0661 @BOND 1 1 3 1 2 1 2 1 3 3 4 ar 4 3 8 ar 5 4 12 1 6 4 5 ar 7 5 6 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF02717_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4714 2 C 2.5050 0.7940 1.8980 C.3 1 UNK 0.2525 3 C1 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1388 4 C2 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0382 5 C3 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0197 6 C4 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0733 7 C5 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0197 8 C6 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0382 9 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2774 10 C7 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2237 11 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1825 12 H -5.2800 -0.4020 -0.1220 H 1 UNK 0.1273 @BOND 1 1 3 1 2 1 2 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 9 10 2 11 10 11 am 12 10 12 1 @MOLECULE FDBF02718_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.5055 2 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1338 3 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0380 4 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0197 5 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0736 6 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0197 7 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0380 8 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0968 9 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2730 10 C7 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2461 11 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1792 12 H 2.3810 0.9300 1.6290 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 12 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 8 10 1 11 9 10 2 12 10 11 am @MOLECULE FDBF02718_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.2872 2 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1880 3 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0047 4 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0114 5 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0730 6 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0198 7 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0427 8 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0968 9 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2730 10 C7 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2461 11 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1792 12 H 0.9320 1.2860 -1.7380 H 1 UNK 0.0663 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 8 10 1 11 9 10 2 12 10 11 am @MOLECULE FDBF02718_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.2866 2 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1958 3 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0434 4 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0199 5 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0736 6 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0199 7 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0434 8 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0612 9 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2733 10 C7 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2413 11 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1795 12 H -6.4840 -0.7380 0.3290 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 11 1 7 5 6 ar 8 6 7 ar 9 8 12 1 10 8 10 1 11 9 10 2 12 10 11 am @MOLECULE FDBF02719_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1880 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0047 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0114 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0730 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0198 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0427 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0872 8 C7 -6.8120 -0.8380 0.5850 C.3 1 UNK 0.0096 9 C8 -8.0930 -1.1150 -0.1890 C.3 1 UNK 0.0005 10 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.2872 11 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2730 12 C9 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2456 13 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1792 14 H 0.9320 1.2860 -1.7380 H 1 UNK 0.0663 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 14 1 5 2 3 ar 6 3 4 ar 7 4 13 1 8 4 5 ar 9 5 6 ar 10 7 12 1 11 7 8 1 12 8 9 1 13 11 12 2 14 12 13 am @MOLECULE FDBF02719_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1338 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0380 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0197 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0736 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0197 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0380 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0872 8 C7 -6.8120 -0.8380 0.5850 C.3 1 UNK 0.0096 9 C8 -8.0930 -1.1150 -0.1890 C.3 1 UNK 0.0005 10 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.5055 11 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2730 12 C9 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2456 13 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1792 14 H 2.3810 0.9300 1.6290 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 7 12 1 10 7 8 1 11 8 9 1 12 10 14 1 13 11 12 2 14 12 13 am @MOLECULE FDBF02720_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1408 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0699 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0225 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0741 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0197 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0383 7 C6 2.5050 0.7940 1.8980 C.3 1 UNK 0.1805 8 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4798 9 O1 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2912 10 C7 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1764 11 C8 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0774 12 O2 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2629 13 C9 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.3247 14 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1715 15 H 3.5860 0.6480 1.7560 H 1 UNK 0.0811 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 10 1 5 2 3 ar 6 3 4 ar 7 4 14 1 8 4 5 ar 9 5 6 ar 10 7 8 1 11 7 15 1 12 9 10 2 13 10 11 1 14 12 13 2 15 13 14 am @MOLECULE FDBF02720_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1415 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0699 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0225 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0734 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0197 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0383 7 C6 2.5050 0.7940 1.8980 C.3 1 UNK 0.2525 8 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4713 9 O1 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2912 10 C7 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1765 11 C8 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0774 12 O2 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2774 13 C9 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2237 14 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1825 15 H -5.2800 -0.4020 -0.1220 H 1 UNK 0.1273 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 10 1 5 2 3 ar 6 3 4 ar 7 4 14 1 8 4 5 ar 9 5 6 ar 10 7 8 1 11 9 10 2 12 10 11 1 13 12 13 2 14 13 14 am 15 13 15 1 @MOLECULE FDBF02721_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1310 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0097 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0112 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0730 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0197 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0376 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0968 8 C7 2.5050 0.7940 1.8980 C.3 1 UNK 0.2524 9 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4720 10 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2730 11 C8 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2461 12 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1792 13 H 0.9320 1.2860 -1.7380 H 1 UNK 0.0661 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 13 1 5 2 3 ar 6 3 4 ar 7 4 12 1 8 4 5 ar 9 5 6 ar 10 7 11 1 11 8 9 1 12 10 11 2 13 11 12 am @MOLECULE FDBF02721_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1388 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0382 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0197 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0736 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0197 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0382 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0612 8 C7 2.5050 0.7940 1.8980 C.3 1 UNK 0.2525 9 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4714 10 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2733 11 C8 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2413 12 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1795 13 H -6.4840 -0.7380 0.3290 H 1 UNK 0.0410 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 13 1 10 7 11 1 11 8 9 1 12 10 11 2 13 11 12 am @MOLECULE FDBF02721_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2920 -1.5990 -0.4790 O.3 1 UNK -0.4799 2 O1 4.5770 1.1190 -1.3040 O.2 1 UNK -0.2730 3 C 4.7950 0.6760 -0.1820 C.2 1 UNK 0.2461 4 N 3.9170 -0.0530 0.6310 N.am 1 UNK -0.1792 5 C1 6.1300 0.8900 0.4880 C.3 1 UNK 0.0968 6 C2 -0.0060 -1.2160 -0.2040 C.ar 1 UNK 0.1382 7 C3 0.7130 -0.4890 -1.1470 C.ar 1 UNK 0.0382 8 C4 2.0230 -0.1010 -0.8680 C.ar 1 UNK 0.0197 9 C5 2.6070 -0.4420 0.3520 C.ar 1 UNK 0.0736 10 C6 1.8800 -1.1710 1.2940 C.ar 1 UNK 0.0197 11 C7 0.5700 -1.5600 1.0140 C.ar 1 UNK 0.0382 12 C8 -2.1740 -1.7230 0.6330 C.3 1 UNK 0.1805 13 H -3.1960 -1.4850 0.3030 H 1 UNK 0.0811 @BOND 1 1 6 1 2 1 12 1 3 2 3 2 4 3 5 1 5 3 4 am 6 4 9 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 @MOLECULE FDBF02722_H_1 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1415 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0699 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0225 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0736 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0197 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0383 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0612 8 C7 2.5050 0.7940 1.8980 C.3 1 UNK 0.2525 9 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4713 10 O1 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2912 11 C8 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1765 12 C9 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0774 13 O2 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2733 14 C10 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2413 15 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1795 16 H -6.4840 -0.7380 0.3290 H 1 UNK 0.0410 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 11 1 5 2 3 ar 6 3 4 ar 7 4 15 1 8 4 5 ar 9 5 6 ar 10 7 16 1 11 7 14 1 12 8 9 1 13 10 11 2 14 11 12 1 15 13 14 2 16 14 15 am @MOLECULE FDBF02722_H_2 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1408 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0699 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0225 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0737 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0197 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0383 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0968 8 C7 2.5050 0.7940 1.8980 C.3 1 UNK 0.1805 9 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.4798 10 O1 2.1120 2.1440 -1.8480 O.2 1 UNK -0.2912 11 C8 1.1560 1.3600 -2.0040 C.2 1 UNK 0.1764 12 C9 0.9610 0.7180 -3.3720 C.3 1 UNK 0.0774 13 O2 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2730 14 C10 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2461 15 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1792 16 H 3.5860 0.6480 1.7560 H 1 UNK 0.0811 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 11 1 5 2 3 ar 6 3 4 ar 7 4 15 1 8 4 5 ar 9 5 6 ar 10 7 14 1 11 8 9 1 12 8 16 1 13 10 11 2 14 11 12 1 15 13 14 2 16 14 15 am @MOLECULE FDBF02723_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1321 2 N 4.0450 2.9050 0.8860 N.3 1 UNK -0.2177 3 C1 2.9950 1.9840 0.4310 C.3 1 UNK 0.0944 4 C2 2.8160 2.0720 -1.0910 C.3 1 UNK 0.0192 5 C3 4.1330 1.8140 -1.8190 C.3 1 UNK 0.0030 6 C4 5.2320 2.7200 -1.2740 C.3 1 UNK 0.0189 7 C5 5.3290 2.6180 0.2460 C.3 1 UNK 0.0887 8 O 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2778 9 C6 0.3890 0.2300 1.4400 C.2 1 UNK 0.2195 10 N1 0.6450 1.4210 0.7630 N.am 1 UNK -0.2073 11 H -0.4260 -0.3920 1.0420 H 1 UNK 0.1269 @BOND 1 1 3 1 2 1 10 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 2 10 9 10 am 11 9 11 1 @MOLECULE FDBF02724_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.0899 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0939 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.2001 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0422 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0033 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.0004 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0078 8 O 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 9 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2676 10 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.2062 11 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.2864 12 H 2.6300 2.0790 0.6310 H 1 UNK 0.0558 @BOND 1 1 12 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 2 9 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 9 2 12 9 10 am @MOLECULE FDBF02724_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0933 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.2000 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0416 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK -0.0050 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK -0.0447 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK -0.0005 8 O 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 9 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2679 10 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1997 11 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.2864 12 H -4.0650 -0.4380 0.2890 H 1 UNK 0.0630 @BOND 1 1 10 1 2 2 3 ar 3 2 7 ar 4 2 9 1 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 6 12 1 10 6 7 ar 11 8 9 2 12 9 10 am @MOLECULE FDBF02724_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0886 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1380 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0368 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0031 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.0003 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0076 8 O 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 9 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2678 10 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1997 11 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.5054 12 H 1.2290 -2.7680 -0.4350 H 1 UNK 0.2922 @BOND 1 1 10 1 2 2 3 ar 3 2 7 ar 4 2 9 1 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am 12 11 12 1 @MOLECULE FDBF02724_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.2750 2.0780 -1.9930 O.3 1 UNK -0.5054 2 C -8.7180 1.8790 -2.0980 C.ar 1 UNK 0.0368 3 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK 0.0031 4 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK 0.0003 5 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK 0.0076 6 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0886 7 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK 0.1380 8 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2678 9 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1997 10 O1 -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2683 11 C7 -3.6910 -0.3140 -0.1640 C.3 1 UNK 0.1388 12 H -6.2700 2.9690 -2.6380 H 1 UNK 0.2922 @BOND 1 1 12 1 2 1 7 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 8 9 am 11 8 10 2 12 9 11 1 @MOLECULE FDBF02725_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.0899 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0582 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.0048 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0034 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0420 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1959 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0466 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.2866 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2684 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2646 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.2063 12 H 2.6300 2.0790 0.6310 H 1 UNK 0.0558 @BOND 1 1 12 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 8 1 10 6 7 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF02725_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0505 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK -0.0404 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0049 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0414 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1959 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0460 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.2866 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2684 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2643 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1998 12 H 0.5410 -2.3430 0.5070 H 1 UNK 0.0631 @BOND 1 1 11 1 2 2 3 ar 3 2 7 ar 4 2 10 1 5 3 4 ar 6 3 12 1 7 4 5 ar 8 5 6 ar 9 6 8 1 10 6 7 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF02725_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0580 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.0048 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0033 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0366 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1338 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0412 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.5055 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2684 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2649 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1998 12 H -4.3960 0.7480 0.1340 H 1 UNK 0.2922 @BOND 1 1 11 1 2 2 3 ar 3 2 7 ar 4 2 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 1 9 6 7 ar 10 8 12 1 11 9 10 2 12 10 11 am @MOLECULE FDBF02727_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1327 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0473 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK -0.0406 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0082 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK -0.0006 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.0001 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0040 8 N 4.0450 2.9050 0.8860 N.3 1 UNK -0.2177 9 C7 2.9950 1.9840 0.4310 C.3 1 UNK 0.0944 10 C8 2.8160 2.0720 -1.0910 C.3 1 UNK 0.0192 11 C9 4.1330 1.8140 -1.8190 C.3 1 UNK 0.0030 12 C10 5.2320 2.7200 -1.2740 C.3 1 UNK 0.0189 13 C11 5.3290 2.6180 0.2460 C.3 1 UNK 0.0887 14 O 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2684 15 C12 0.3890 0.2300 1.4400 C.2 1 UNK 0.2642 16 N1 0.6450 1.4210 0.7630 N.am 1 UNK -0.2002 17 H 0.5410 -2.3430 0.5070 H 1 UNK 0.0631 @BOND 1 1 9 1 2 1 16 1 3 2 3 ar 4 2 7 ar 5 2 15 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 13 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 14 15 2 18 15 16 am @MOLECULE FDBF02727_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1327 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0544 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.0045 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0005 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK -0.0083 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK -0.0449 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK -0.0038 8 N 4.0450 2.9050 0.8860 N.3 1 UNK -0.2177 9 C7 2.9950 1.9840 0.4310 C.3 1 UNK 0.0944 10 C8 2.8160 2.0720 -1.0910 C.3 1 UNK 0.0192 11 C9 4.1330 1.8140 -1.8190 C.3 1 UNK 0.0030 12 C10 5.2320 2.7200 -1.2740 C.3 1 UNK 0.0189 13 C11 5.3290 2.6180 0.2460 C.3 1 UNK 0.0887 14 O 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2684 15 C12 0.3890 0.2300 1.4400 C.2 1 UNK 0.2648 16 N1 0.6450 1.4210 0.7630 N.am 1 UNK -0.2002 17 H -4.0650 -0.4380 0.2890 H 1 UNK 0.0630 @BOND 1 1 9 1 2 1 16 1 3 2 3 ar 4 2 7 ar 5 2 15 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 17 1 10 6 7 ar 11 8 13 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 14 15 2 18 15 16 am @MOLECULE FDBF02728_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK -0.0030 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1882 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0445 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0401 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1386 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0317 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4666 8 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.2872 9 F -5.7120 0.7520 -1.8480 F 1 UNK -0.1663 10 C6 -5.7020 1.3670 -0.6450 C.3 1 UNK 0.4380 11 F1 -5.8490 2.6920 -0.8600 F 1 UNK -0.1663 12 F2 -6.7770 0.9330 0.0460 F 1 UNK -0.1663 13 C7 -4.4220 1.0710 0.0910 C.3 1 UNK 0.3081 14 H 0.1030 0.0120 1.3000 H 1 UNK 0.0663 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar 10 7 13 1 11 9 10 1 12 10 11 1 13 10 12 1 14 10 13 1 @MOLECULE FDBF02728_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0397 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1339 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0397 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0400 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1392 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0400 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4666 8 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.5055 9 F -5.7120 0.7520 -1.8480 F 1 UNK -0.1663 10 C6 -5.7020 1.3670 -0.6450 C.3 1 UNK 0.4380 11 F1 -5.8490 2.6920 -0.8600 F 1 UNK -0.1663 12 F2 -6.7770 0.9330 0.0460 F 1 UNK -0.1663 13 C7 -4.4220 1.0710 0.0910 C.3 1 UNK 0.3081 14 H 1.2290 -2.7680 -0.4350 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 7 1 8 5 6 ar 9 7 13 1 10 8 14 1 11 9 10 1 12 10 11 1 13 10 12 1 14 10 13 1 @MOLECULE FDBF02728_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK -0.0078 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1314 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0396 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0451 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1953 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0367 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.2866 8 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4672 9 F 3.2120 -1.4540 -0.3750 F 1 UNK -0.1663 10 C6 2.8600 -2.7330 -0.6270 C.3 1 UNK 0.4380 11 F1 3.4540 -3.1030 -1.7810 F 1 UNK -0.1663 12 F2 3.3600 -3.4990 0.3660 F 1 UNK -0.1663 13 C7 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.3081 14 H 0.1030 0.0120 1.3000 H 1 UNK 0.0662 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar 10 8 13 1 11 9 10 1 12 10 11 1 13 10 13 1 14 10 12 1 @MOLECULE FDBF02728_H_4 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0400 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1392 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0400 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0397 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1339 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0397 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.5055 8 O1 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4666 9 F 3.2120 -1.4540 -0.3750 F 1 UNK -0.1663 10 C6 2.8600 -2.7330 -0.6270 C.3 1 UNK 0.4380 11 F1 3.4540 -3.1030 -1.7810 F 1 UNK -0.1663 12 F2 3.3600 -3.4990 0.3660 F 1 UNK -0.1663 13 C7 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.3081 14 H -4.3960 0.7480 0.1340 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 7 1 8 5 6 ar 9 7 14 1 10 8 13 1 11 9 10 1 12 10 11 1 13 10 13 1 14 10 12 1 @MOLECULE FDBF02729_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.0899 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0969 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.2003 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0453 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0402 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1391 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0447 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4714 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2677 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.2062 12 O2 0.7830 -2.4460 0.5180 O.3 1 UNK -0.2864 13 C8 -4.4220 1.0710 0.0910 C.3 1 UNK 0.2525 14 H 2.6300 2.0790 0.6310 H 1 UNK 0.0558 @BOND 1 1 14 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 2 10 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 5 6 ar 10 6 8 1 11 6 7 ar 12 8 13 1 13 9 10 2 14 10 11 am @MOLECULE FDBF02729_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0917 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1382 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0399 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0400 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1391 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0445 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4714 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2679 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1997 12 O2 0.7830 -2.4460 0.5180 O.3 1 UNK -0.5054 13 C8 -4.4220 1.0710 0.0910 C.3 1 UNK 0.2525 14 H 1.2290 -2.7680 -0.4350 H 1 UNK 0.2922 @BOND 1 1 11 1 2 2 3 ar 3 2 7 ar 4 2 10 1 5 3 4 ar 6 3 12 1 7 4 5 ar 8 5 6 ar 9 6 8 1 10 6 7 ar 11 8 13 1 12 9 10 2 13 10 11 am 14 12 14 1 @MOLECULE FDBF02729_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0969 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.2003 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0453 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0402 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1384 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0447 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4799 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2681 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1997 12 O2 0.7830 -2.4460 0.5180 O.3 1 UNK -0.2864 13 C8 -4.4220 1.0710 0.0910 C.3 1 UNK 0.1805 14 H -5.3570 1.2870 -0.4470 H 1 UNK 0.0811 @BOND 1 1 11 1 2 2 3 ar 3 2 7 ar 4 2 10 1 5 3 4 ar 6 3 12 1 7 4 5 ar 8 5 6 ar 9 6 8 1 10 6 7 ar 11 8 13 1 12 9 10 2 13 10 11 am 14 13 14 1 @MOLECULE FDBF02730_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.0899 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0921 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1433 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0403 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0451 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1961 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0496 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.2866 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2675 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.2062 12 O2 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4713 13 C8 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.2525 14 H 2.6300 2.0790 0.6310 H 1 UNK 0.0558 @BOND 1 1 14 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 2 10 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 5 6 ar 10 6 8 1 11 6 7 ar 12 9 10 2 13 10 11 am 14 12 13 1 @MOLECULE FDBF02730_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0919 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1433 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0402 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0397 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1340 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0442 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.5055 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2679 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1997 12 O2 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4713 13 C8 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.2525 14 H -4.3960 0.7480 0.1340 H 1 UNK 0.2922 @BOND 1 1 11 1 2 2 3 ar 3 2 7 ar 4 2 10 1 5 3 4 ar 6 3 12 1 7 4 5 ar 8 5 6 ar 9 6 8 1 10 6 7 ar 11 8 14 1 12 9 10 2 13 10 11 am 14 12 13 1 @MOLECULE FDBF02730_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0921 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1426 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0403 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0451 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1961 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0496 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.2866 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2679 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1997 12 O2 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4798 13 C8 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.1805 14 H 2.4560 -2.7690 -0.6510 H 1 UNK 0.0811 @BOND 1 1 11 1 2 2 3 ar 3 2 7 ar 4 2 10 1 5 3 4 ar 6 3 12 1 7 4 5 ar 8 5 6 ar 9 6 8 1 10 6 7 ar 11 9 10 2 12 10 11 am 13 12 13 1 14 13 14 1 @MOLECULE FDBF02731_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.0899 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0919 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1433 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0402 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0400 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1391 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0445 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4714 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2675 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.2062 12 O2 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4713 13 C8 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.2525 14 C9 -4.4220 1.0710 0.0910 C.3 1 UNK 0.2525 15 H 2.6300 2.0790 0.6310 H 1 UNK 0.0558 @BOND 1 1 15 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 2 10 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 5 6 ar 10 6 8 1 11 6 7 ar 12 8 14 1 13 9 10 2 14 10 11 am 15 12 13 1 @MOLECULE FDBF02731_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0919 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1426 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0401 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0400 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1391 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0445 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4714 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2679 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1997 12 O2 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4798 13 C8 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.1805 14 C9 -4.4220 1.0710 0.0910 C.3 1 UNK 0.2525 15 H 2.4560 -2.7690 -0.6510 H 1 UNK 0.0811 @BOND 1 1 11 1 2 2 3 ar 3 2 7 ar 4 2 10 1 5 3 4 ar 6 3 12 1 7 4 5 ar 8 5 6 ar 9 6 8 1 10 6 7 ar 11 8 14 1 12 9 10 2 13 10 11 am 14 12 13 1 15 13 15 1 @MOLECULE FDBF02731_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6880 2.3230 1.1450 C.3 1 UNK 0.1388 2 C1 -0.7120 -0.6100 0.9020 C.ar 1 UNK 0.0919 3 C2 -0.4700 -1.9120 0.4640 C.ar 1 UNK 0.1433 4 C3 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0402 5 C4 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0400 6 C5 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1384 7 C6 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0445 8 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4799 9 O1 1.0200 -0.1620 2.4180 O.2 1 UNK -0.2683 10 C7 0.3890 0.2300 1.4400 C.2 1 UNK 0.2679 11 N 0.6450 1.4210 0.7630 N.am 1 UNK -0.1997 12 O2 0.7830 -2.4460 0.5180 O.3 1 UNK -0.4713 13 C8 1.3620 -2.8640 -0.7170 C.3 1 UNK 0.2525 14 C9 -4.4220 1.0710 0.0910 C.3 1 UNK 0.1805 15 H -5.3570 1.2870 -0.4470 H 1 UNK 0.0811 @BOND 1 1 11 1 2 2 3 ar 3 2 7 ar 4 2 10 1 5 3 4 ar 6 3 12 1 7 4 5 ar 8 5 6 ar 9 6 8 1 10 6 7 ar 11 8 14 1 12 9 10 2 13 10 11 am 14 12 13 1 15 14 15 1 @MOLECULE FDBF02733_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2510 -0.5710 -0.6240 O.3 1 UNK -0.4652 2 C -3.8860 0.4020 0.1820 C.2 1 UNK 0.4180 3 O1 -3.2480 1.2630 0.7880 O.2 1 UNK -0.2248 4 N -5.2800 0.2850 0.2170 N.am 1 UNK -0.1675 5 Cl -7.1370 -3.2280 -0.6090 Cl 1 UNK -0.1118 6 C1 -6.2270 -2.0030 0.3090 C.3 1 UNK 0.1183 7 C2 -6.0270 -0.7370 -0.5070 C.3 1 UNK 0.1361 8 H -2.1540 -0.5050 -0.6720 H 1 UNK 0.2968 @BOND 1 1 8 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 7 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02733_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2510 -0.5710 -0.6240 O.co2 1 UNK -0.2226 2 C -3.8860 0.4020 0.1820 C.2 1 UNK 0.4441 3 O1 -3.2480 1.2630 0.7880 O.co2 1 UNK -0.2226 4 N -5.2800 0.2850 0.2170 N.am 1 UNK -0.2665 5 Cl -7.1370 -3.2280 -0.6090 Cl 1 UNK -0.1118 6 C1 -6.2270 -2.0030 0.3090 C.3 1 UNK 0.1162 7 C2 -6.0270 -0.7370 -0.5070 C.3 1 UNK 0.1103 8 H -5.8790 0.9900 0.8130 H 1 UNK 0.1529 @BOND 1 1 2 ar 2 2 4 am 3 2 3 ar 4 4 7 1 5 4 8 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02733_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2510 -0.5710 -0.6240 O.co2 1 UNK -0.2226 2 C -3.8860 0.4020 0.1820 C.2 1 UNK 0.4441 3 O1 -3.2480 1.2630 0.7880 O.co2 1 UNK -0.2226 4 N -5.2800 0.2850 0.2170 N.am 1 UNK -0.2665 5 Cl -7.4520 3.5640 1.2110 Cl 1 UNK -0.1118 6 C1 -6.4900 2.4450 0.2140 C.3 1 UNK 0.1162 7 C2 -6.0730 1.2180 1.0060 C.3 1 UNK 0.1103 8 H -5.8430 -0.4850 -0.3290 H 1 UNK 0.1529 @BOND 1 1 2 ar 2 2 4 am 3 2 3 ar 4 4 8 1 5 4 7 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02733_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2510 -0.5710 -0.6240 O.3 1 UNK -0.4662 2 C -3.8860 0.4020 0.1820 C.2 1 UNK 0.4017 3 O1 -3.2480 1.2630 0.7880 O.2 1 UNK -0.2264 4 N -5.2800 0.2850 0.2170 N.am 1 UNK -0.2431 5 Cl -7.1370 -3.2280 -0.6090 Cl 1 UNK -0.1118 6 C1 -6.2270 -2.0030 0.3090 C.3 1 UNK 0.1164 7 C2 -6.0730 1.2180 1.0060 C.3 1 UNK 0.1183 8 C3 -6.0270 -0.7370 -0.5070 C.3 1 UNK 0.1143 9 H -2.1540 -0.5050 -0.6720 H 1 UNK 0.2968 @BOND 1 1 9 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 8 1 6 4 7 1 7 5 6 1 8 6 8 1 @MOLECULE FDBF02733_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2510 -0.5710 -0.6240 O.co2 1 UNK -0.2223 2 C -3.8860 0.4020 0.1820 C.2 1 UNK 0.4470 3 O1 -3.2480 1.2630 0.7880 O.co2 1 UNK -0.2223 4 N -5.2800 0.2850 0.2170 N.am 1 UNK -0.2458 5 Cl -7.1370 -3.2280 -0.6090 Cl 1 UNK -0.1118 6 C1 -6.2270 -2.0030 0.3090 C.3 1 UNK 0.1164 7 C2 -6.0730 1.2180 1.0060 C.3 1 UNK 0.0709 8 C3 -6.0270 -0.7370 -0.5070 C.3 1 UNK 0.1140 9 H -6.3750 2.1060 0.4320 H 1 UNK 0.0540 @BOND 1 1 2 ar 2 2 4 am 3 2 3 ar 4 4 8 1 5 4 7 1 6 5 6 1 7 6 8 1 8 7 9 1 @MOLECULE FDBF02735_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9320 0.3260 -0.4010 C.3 1 UNK 0.0674 2 O -1.6080 0.0130 -1.9610 O.2 1 UNK -0.2749 3 C1 -1.5260 -0.1300 -0.7500 C.2 1 UNK 0.2254 4 N -0.4040 0.0190 0.0620 N.am 1 UNK -0.2835 5 C2 -0.6700 -0.3060 1.4430 C.3 1 UNK 0.0936 6 C3 -2.1790 -0.1960 1.5380 C.3 1 UNK 0.0310 7 C4 -2.6620 -0.5720 0.1420 C.3 1 UNK 0.0870 8 H 1.3060 1.2760 0.0080 H 1 UNK 0.0539 @BOND 1 1 8 1 2 1 4 1 3 2 3 2 4 3 4 am 5 3 7 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02736_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4520 1.6490 0.1690 C.3 1 UNK 0.0155 2 C1 0.5480 2.8460 -0.1040 C.3 1 UNK 0.0014 3 C2 0.9320 0.3260 -0.4010 C.3 1 UNK 0.0533 4 O -1.6080 0.0130 -1.9610 O.2 1 UNK -0.2749 5 C3 -1.5260 -0.1300 -0.7500 C.2 1 UNK 0.2254 6 N -0.4040 0.0190 0.0620 N.am 1 UNK -0.2848 7 C4 -0.6700 -0.3060 1.4430 C.3 1 UNK 0.0935 8 C5 -2.1790 -0.1960 1.5380 C.3 1 UNK 0.0310 9 C6 -2.6620 -0.5720 0.1420 C.3 1 UNK 0.0870 10 H 1.5890 -0.5260 -0.1700 H 1 UNK 0.0525 @BOND 1 1 3 1 2 1 2 1 3 3 10 1 4 3 6 1 5 4 5 2 6 5 6 am 7 5 9 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02737_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0270 2.2040 -0.6210 C.3 1 UNK 0.1805 2 O -0.9270 -3.2970 1.0270 O.3 1 UNK -0.2200 3 C1 -1.7460 -2.1330 0.9850 C.3 1 UNK 0.1869 4 C2 -2.9000 -2.3680 0.0110 C.3 1 UNK 0.1868 5 O1 -2.3840 -2.5950 -1.3020 O.3 1 UNK -0.2200 6 C3 -3.8360 -1.1570 -0.0100 C.3 1 UNK 0.0617 7 C4 -3.1090 0.1670 -0.0790 C.ar 1 UNK -0.0205 8 C5 -1.7390 0.2790 0.2230 C.ar 1 UNK 0.0105 9 C6 -0.9030 -0.9280 0.5660 C.3 1 UNK 0.0646 10 C7 -1.1190 1.5370 0.1550 C.ar 1 UNK 0.1338 11 C8 -1.8530 2.6740 -0.1820 C.ar 1 UNK 0.0365 12 C9 -3.2120 2.5670 -0.4610 C.ar 1 UNK 0.0028 13 C10 -3.8380 1.3210 -0.4080 C.ar 1 UNK -0.0043 14 O2 0.2110 1.6790 0.4230 O.3 1 UNK -0.4802 15 H 2.0640 2.2730 -0.2610 H 1 UNK 0.0811 @BOND 1 1 15 1 2 1 14 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 6 1 8 6 7 1 9 7 13 ar 10 7 8 ar 11 8 10 ar 12 8 9 1 13 10 11 ar 14 10 14 1 15 11 12 ar 16 12 13 ar @MOLECULE FDBF02738_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9270 -3.2970 1.0270 O.3 1 UNK -0.2200 2 C -1.7460 -2.1330 0.9850 C.3 1 UNK 0.1867 3 C1 -2.9000 -2.3680 0.0110 C.3 1 UNK 0.1868 4 O1 -2.3840 -2.5950 -1.3020 O.3 1 UNK -0.2200 5 C2 -3.8360 -1.1570 -0.0100 C.3 1 UNK 0.0615 6 C3 -3.1090 0.1670 -0.0790 C.ar 1 UNK -0.0240 7 C4 -1.7390 0.2790 0.2230 C.ar 1 UNK -0.0312 8 C5 -0.9030 -0.9280 0.5660 C.3 1 UNK 0.0609 9 C6 -1.1190 1.5370 0.1550 C.ar 1 UNK -0.0492 10 C7 -1.8530 2.6740 -0.1820 C.ar 1 UNK -0.0087 11 C8 -3.2120 2.5670 -0.4610 C.ar 1 UNK -0.0010 12 C9 -3.8380 1.3210 -0.4080 C.ar 1 UNK -0.0045 13 H -0.0470 1.6510 0.3710 H 1 UNK 0.0627 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 3 4 1 5 3 5 1 6 5 6 1 7 6 12 ar 8 6 7 ar 9 7 9 ar 10 7 8 1 11 9 10 ar 12 9 13 1 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02739_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.7270 -0.8100 0.3800 F 1 UNK -0.2042 2 C -4.3960 -0.8170 0.2330 C.ar 1 UNK 0.1404 3 C1 -3.7030 0.3850 0.0970 C.ar 1 UNK 0.0356 4 C2 -2.3040 0.4040 -0.0580 C.ar 1 UNK 0.0719 5 C3 -1.6040 -0.8210 -0.0600 C.ar 1 UNK 0.0697 6 N -0.1920 -0.8920 -0.1420 N.ar 1 UNK -0.2904 7 C4 0.7020 0.0520 0.3190 C.ar 1 UNK 0.0725 8 C5 0.2770 1.2750 1.0280 C.3 1 UNK 0.1389 9 N1 -0.4710 2.0980 0.0940 N.am 1 UNK -0.2686 10 C6 -1.7260 1.7400 -0.3990 C.2 1 UNK 0.2508 11 O -2.4030 2.4690 -1.1280 O.2 1 UNK -0.2698 12 C7 0.1360 3.3650 -0.2940 C.3 1 UNK 0.1156 13 C8 1.9500 -0.4540 0.0320 C.ar 1 UNK 0.0520 14 N2 1.8620 -1.6870 -0.5480 N.ar 1 UNK -0.2324 15 C9 0.5730 -1.9350 -0.6170 C.ar 1 UNK 0.1820 16 C10 -2.3190 -2.0270 0.0460 C.ar 1 UNK 0.0200 17 C11 -3.7060 -2.0220 0.1970 C.ar 1 UNK 0.0311 18 H 2.9180 0.0230 0.2490 H 1 UNK 0.0849 @BOND 1 1 2 1 2 2 3 ar 3 2 17 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 6 1 8 5 16 ar 9 6 15 ar 10 6 7 ar 11 7 13 ar 12 7 8 1 13 8 9 1 14 9 10 am 15 9 12 1 16 10 11 2 17 13 14 ar 18 13 18 1 19 14 15 ar 20 16 17 ar @MOLECULE FDBF02740_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8290 0.9160 0.4570 C.3 1 UNK 0.0969 2 C1 -2.5620 1.1780 -0.8630 C.3 1 UNK 0.0217 3 C2 -3.2930 -0.0600 -1.3810 C.3 1 UNK 0.0018 4 C3 -4.2300 -0.6440 -0.3280 C.3 1 UNK 0.0001 5 C4 -3.4990 -0.9330 0.9800 C.3 1 UNK 0.0018 6 C5 -2.7680 0.3040 1.5020 C.3 1 UNK 0.0217 7 O 0.7530 1.8290 -0.2060 O.2 1 UNK -0.2494 8 C6 0.5780 0.6130 -0.0780 C.2 1 UNK 0.3357 9 N -0.6670 0.0800 0.2490 N.am 1 UNK -0.1892 10 N1 1.6090 -0.3240 -0.2460 N.am 1 UNK -0.2156 11 H 1.4070 -1.3980 -0.1180 H 1 UNK 0.1745 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 10 am 10 8 9 am 11 10 11 1 @MOLECULE FDBF02740_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8290 0.9160 0.4570 C.3 1 UNK 0.0969 2 C1 -2.5620 1.1780 -0.8630 C.3 1 UNK 0.0217 3 C2 -3.2930 -0.0600 -1.3810 C.3 1 UNK 0.0018 4 C3 -4.2300 -0.6440 -0.3280 C.3 1 UNK 0.0001 5 C4 -3.4990 -0.9330 0.9800 C.3 1 UNK 0.0018 6 C5 -2.7680 0.3040 1.5020 C.3 1 UNK 0.0217 7 O 0.7530 1.8290 -0.2060 O.2 1 UNK -0.2494 8 C6 0.5780 0.6130 -0.0780 C.2 1 UNK 0.3357 9 N -0.6670 0.0800 0.2490 N.am 1 UNK -0.1892 10 N1 1.6090 -0.3240 -0.2460 N.am 1 UNK -0.2156 11 H 2.6310 -0.0110 -0.5040 H 1 UNK 0.1745 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 10 am 10 8 9 am 11 10 11 1 @MOLECULE FDBF02743_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8290 0.9160 0.4570 C.3 1 UNK 0.0969 2 C1 -2.5620 1.1780 -0.8630 C.3 1 UNK 0.0217 3 C2 -3.2930 -0.0600 -1.3810 C.3 1 UNK 0.0018 4 C3 -4.2300 -0.6440 -0.3280 C.3 1 UNK 0.0001 5 C4 -3.4990 -0.9330 0.9800 C.3 1 UNK 0.0018 6 C5 -2.7680 0.3040 1.5020 C.3 1 UNK 0.0217 7 O 0.7530 1.8290 -0.2060 O.2 1 UNK -0.2510 8 C6 0.5780 0.6130 -0.0780 C.2 1 UNK 0.3200 9 N -0.6670 0.0800 0.2490 N.am 1 UNK -0.1904 10 N1 1.6090 -0.3240 -0.2460 N.am 1 UNK -0.2863 11 Cl 5.4640 0.8670 0.1850 Cl 1 UNK -0.1118 12 C7 3.8190 0.3570 0.6400 C.3 1 UNK 0.1161 13 C8 2.9640 0.0910 -0.5880 C.3 1 UNK 0.1085 14 H 1.4070 -1.3980 -0.1180 H 1 UNK 0.1511 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 10 am 10 8 9 am 11 10 13 1 12 10 14 1 13 11 12 1 14 12 13 1 @MOLECULE FDBF02744_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.2946 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0827 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.1490 4 N1 -4.9960 2.1270 -1.0430 N.ar 1 UNK -0.2426 5 C1 -3.7010 2.0770 -0.6590 C.ar 1 UNK 0.0961 6 C2 -3.1210 0.9370 -0.1870 C.ar 1 UNK 0.0170 7 C3 -3.8340 -0.2260 -0.0780 C.ar 1 UNK 0.0003 8 C4 -5.1700 -0.2140 -0.4630 C.ar 1 UNK 0.0204 9 C5 -5.6990 0.9770 -0.9340 C.ar 1 UNK 0.0989 10 H 0.8180 2.9060 0.3500 H 1 UNK 0.2383 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 6 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02744_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.1001 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0491 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.1082 4 N1 -4.9960 2.1270 -1.0430 N.ar 1 UNK -0.2426 5 C1 -3.7010 2.0770 -0.6590 C.ar 1 UNK 0.0957 6 C2 -3.1210 0.9370 -0.1870 C.ar 1 UNK 0.0114 7 C3 -3.8340 -0.2260 -0.0780 C.ar 1 UNK -0.0000 8 C4 -5.1700 -0.2140 -0.4630 C.ar 1 UNK 0.0204 9 C5 -5.6990 0.9770 -0.9340 C.ar 1 UNK 0.0989 10 H -1.2320 0.0270 0.5980 H 1 UNK 0.0574 @BOND 1 1 2 1 2 2 3 1 3 3 6 1 4 3 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02745_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.2 1 UNK -0.4087 2 N -1.0180 2.0720 0.1010 N.2 1 UNK -0.0863 3 C -1.6810 0.9580 0.2190 C.2 1 UNK 0.1206 4 N1 -4.9960 2.1270 -1.0430 N.ar 1 UNK -0.2423 5 C1 -3.7010 2.0770 -0.6590 C.ar 1 UNK 0.1004 6 C2 -3.1210 0.9370 -0.1870 C.ar 1 UNK 0.0400 7 C3 -3.8340 -0.2260 -0.0780 C.ar 1 UNK 0.0047 8 C4 -5.1700 -0.2140 -0.4630 C.ar 1 UNK 0.0207 9 C5 -5.6990 0.9770 -0.9340 C.ar 1 UNK 0.0989 10 C6 -1.0760 -0.2970 0.7290 C.ar 1 UNK 0.0209 11 C7 -0.4810 -1.1650 -0.1640 C.ar 1 UNK 0.0016 12 C8 0.0880 -2.3440 0.3170 C.ar 1 UNK 0.0000 13 C9 0.0500 -2.6310 1.6810 C.ar 1 UNK 0.0000 14 C10 -0.5560 -1.7380 2.5650 C.ar 1 UNK 0.0000 15 C11 -1.1250 -0.5590 2.0840 C.ar 1 UNK 0.0016 16 H 0.8180 2.9060 0.3500 H 1 UNK 0.3278 @BOND 1 1 2 1 2 1 16 1 3 2 3 2 4 3 6 1 5 3 10 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF02745_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.0995 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0402 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.1520 4 N1 -4.9960 2.1270 -1.0430 N.ar 1 UNK -0.2426 5 C1 -3.7010 2.0770 -0.6590 C.ar 1 UNK 0.0963 6 C2 -3.1210 0.9370 -0.1870 C.ar 1 UNK 0.0194 7 C3 -3.8340 -0.2260 -0.0780 C.ar 1 UNK 0.0006 8 C4 -5.1700 -0.2140 -0.4630 C.ar 1 UNK 0.0204 9 C5 -5.6990 0.9770 -0.9340 C.ar 1 UNK 0.0989 10 C6 -1.0760 -0.2970 0.7290 C.ar 1 UNK -0.0003 11 C7 -0.4810 -1.1650 -0.1640 C.ar 1 UNK -0.0109 12 C8 0.0880 -2.3440 0.3170 C.ar 1 UNK -0.0453 13 C9 0.0500 -2.6310 1.6810 C.ar 1 UNK -0.0083 14 C10 -0.5560 -1.7380 2.5650 C.ar 1 UNK -0.0009 15 C11 -1.1250 -0.5590 2.0840 C.ar 1 UNK -0.0026 16 H 0.5670 -3.0480 -0.3800 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 1 3 3 6 1 4 3 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 ar 12 10 15 ar 13 11 12 ar 14 12 16 1 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF02746_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.2520 -4.4070 -0.0180 F 1 UNK -0.1659 2 C 0.7380 -3.2990 -0.6280 C.3 1 UNK 0.4186 3 F1 -0.1080 -3.7790 -1.5870 F 1 UNK -0.1659 4 F2 1.7800 -2.7370 -1.3060 F 1 UNK -0.1659 5 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.2946 6 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0827 7 C1 -1.6810 0.9580 0.2190 C.3 1 UNK 0.1474 8 C2 -1.0760 -0.2970 0.7290 C.ar 1 UNK -0.0023 9 C3 -0.4810 -1.1650 -0.1640 C.ar 1 UNK 0.0011 10 C4 0.0880 -2.3440 0.3170 C.ar 1 UNK 0.0712 11 C5 0.0500 -2.6310 1.6810 C.ar 1 UNK 0.0038 12 C6 -0.5560 -1.7380 2.5650 C.ar 1 UNK -0.0003 13 C7 -1.1250 -0.5590 2.0840 C.ar 1 UNK -0.0028 14 H 0.8180 2.9060 0.3500 H 1 UNK 0.2383 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 10 1 5 5 6 1 6 5 14 1 7 6 7 1 8 7 8 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF02746_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.2520 -4.4070 -0.0180 F 1 UNK -0.1659 2 C 0.7380 -3.2990 -0.6280 C.3 1 UNK 0.4186 3 F1 -0.1080 -3.7790 -1.5870 F 1 UNK -0.1659 4 F2 1.7800 -2.7370 -1.3060 F 1 UNK -0.1659 5 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.1001 6 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0491 7 C1 -1.6810 0.9580 0.2190 C.3 1 UNK 0.1067 8 C2 -1.0760 -0.2970 0.7290 C.ar 1 UNK -0.0079 9 C3 -0.4810 -1.1650 -0.1640 C.ar 1 UNK 0.0007 10 C4 0.0880 -2.3440 0.3170 C.ar 1 UNK 0.0711 11 C5 0.0500 -2.6310 1.6810 C.ar 1 UNK 0.0038 12 C6 -0.5560 -1.7380 2.5650 C.ar 1 UNK -0.0003 13 C7 -1.1250 -0.5590 2.0840 C.ar 1 UNK -0.0032 14 H -2.7390 0.9420 -0.0790 H 1 UNK 0.0573 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 10 1 5 5 6 1 6 6 7 1 7 7 14 1 8 7 8 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF02747_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7090 3.4200 -0.3000 C.3 1 UNK 0.1887 2 N 4.6190 4.9250 -0.5770 N.3 1 UNK -0.1286 3 C1 4.1990 3.6240 -0.0770 C.3 1 UNK 0.1435 4 O 2.3470 2.1360 0.1850 O.3 1 UNK -0.2649 5 N1 0.9750 1.9620 -0.0260 N.4 1 UNK -0.0882 6 C2 0.5600 0.8020 0.3940 C.3 1 UNK 0.0958 7 H 1.2240 0.0550 0.8550 H 1 UNK 0.0537 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 4 4 5 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF02747_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 -0.2350 1.0340 C.3 1 UNK 0.0461 2 C1 2.7090 3.4200 -0.3000 C.3 1 UNK 0.2588 3 N 4.6190 4.9250 -0.5770 N.3 1 UNK -0.1272 4 C2 4.1990 3.6240 -0.0770 C.3 1 UNK 0.1595 5 O 2.3470 2.1360 0.1850 O.2 1 UNK -0.3765 6 N1 0.9750 1.9620 -0.0260 N.2 1 UNK -0.0958 7 C3 0.5600 0.8020 0.3940 C.2 1 UNK 0.0529 8 H -0.5070 0.5610 0.2830 H 1 UNK 0.0822 @BOND 1 1 7 1 2 2 4 1 3 2 5 1 4 3 4 1 5 5 6 1 6 6 7 2 7 7 8 1 @MOLECULE FDBF02747_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.2666 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0883 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.0958 4 C1 2.4300 3.0860 0.7100 C.3 1 UNK 0.0370 5 C2 0.9620 3.1900 0.3140 C.3 1 UNK 0.1683 6 H -1.2320 0.0270 0.5980 H 1 UNK 0.0537 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF02747_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.2665 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0820 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.1429 4 C1 2.4300 3.0860 0.7100 C.3 1 UNK 0.0081 5 C2 0.9620 3.1900 0.3140 C.3 1 UNK 0.1638 6 H 2.9690 2.3410 0.1060 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 4 6 1 5 4 5 1 @MOLECULE FDBF02748_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.2705 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0791 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.1493 4 N1 -4.9960 2.1270 -1.0430 N.ar 1 UNK -0.2426 5 C1 -3.7010 2.0770 -0.6590 C.ar 1 UNK 0.0961 6 C2 -3.1210 0.9370 -0.1870 C.ar 1 UNK 0.0170 7 C3 -3.8340 -0.2260 -0.0780 C.ar 1 UNK 0.0003 8 C4 -5.1700 -0.2140 -0.4630 C.ar 1 UNK 0.0204 9 C5 -5.6990 0.9770 -0.9340 C.ar 1 UNK 0.0989 10 C6 0.9620 3.1900 0.3140 C.3 1 UNK 0.1431 11 H 2.0210 3.1150 0.6000 H 1 UNK 0.0672 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 6 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF02749_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.2666 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0883 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.0958 4 C1 2.4300 3.0860 0.7100 C.3 1 UNK 0.0343 5 C2 3.1820 2.0470 -0.1320 C.3 1 UNK 0.0027 6 C3 0.9620 3.1900 0.3140 C.3 1 UNK 0.1683 7 H -1.2320 0.0270 0.5980 H 1 UNK 0.0537 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02749_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 1.9310 0.4750 O.3 1 UNK -0.2662 2 N -1.0180 2.0720 0.1010 N.4 1 UNK -0.0820 3 C -1.6810 0.9580 0.2190 C.3 1 UNK 0.1429 4 C1 2.4300 3.0860 0.7100 C.3 1 UNK 0.0298 5 C2 3.1820 2.0470 -0.1320 C.3 1 UNK -0.0237 6 C3 0.9620 3.1900 0.3140 C.3 1 UNK 0.1679 7 H 4.2470 1.9810 0.1370 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 4 5 1 5 4 6 1 6 5 7 1 @MOLECULE FDBF02752_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2570 1.4510 0.4230 O.3 1 UNK -0.5058 2 O1 -4.8500 -1.5770 -0.4250 O.2 1 UNK -0.2913 3 C -3.6680 -1.4540 -0.1150 C.2 1 UNK 0.1728 4 C1 -2.8170 -2.6590 0.2200 C.3 1 UNK 0.0695 5 C2 -1.6630 -2.2990 1.1410 C.3 1 UNK 0.0129 6 C3 -0.8170 -1.1880 0.5340 C.3 1 UNK 0.0300 7 C4 -1.6600 0.0110 0.1940 C.ar 1 UNK 0.0143 8 C5 -3.0220 -0.1160 -0.1200 C.ar 1 UNK 0.0336 9 C6 -3.7810 1.0120 -0.4520 C.ar 1 UNK 0.0027 10 C7 -3.1800 2.2710 -0.4820 C.ar 1 UNK 0.0032 11 C8 -1.8250 2.4040 -0.1870 C.ar 1 UNK 0.0363 12 C9 -1.0680 1.2800 0.1450 C.ar 1 UNK 0.1297 13 H 0.8820 1.8800 -0.3730 H 1 UNK 0.2922 @BOND 1 1 13 1 2 1 12 1 3 2 3 2 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02753_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0670 2.0060 -0.6090 C.3 1 UNK 0.1805 2 O 0.2570 1.4510 0.4230 O.3 1 UNK -0.4802 3 O1 -4.8500 -1.5770 -0.4250 O.2 1 UNK -0.2913 4 C1 -3.6680 -1.4540 -0.1150 C.2 1 UNK 0.1728 5 C2 -2.8170 -2.6590 0.2200 C.3 1 UNK 0.0695 6 C3 -1.6630 -2.2990 1.1410 C.3 1 UNK 0.0129 7 C4 -0.8170 -1.1880 0.5340 C.3 1 UNK 0.0300 8 C5 -1.6600 0.0110 0.1940 C.ar 1 UNK 0.0145 9 C6 -3.0220 -0.1160 -0.1200 C.ar 1 UNK 0.0336 10 C7 -3.7810 1.0120 -0.4520 C.ar 1 UNK 0.0027 11 C8 -3.1800 2.2710 -0.4820 C.ar 1 UNK 0.0032 12 C9 -1.8250 2.4040 -0.1870 C.ar 1 UNK 0.0366 13 C10 -1.0680 1.2800 0.1450 C.ar 1 UNK 0.1341 14 H 2.1000 2.0960 -0.2400 H 1 UNK 0.0811 @BOND 1 1 14 1 2 1 2 1 3 2 13 1 4 3 4 2 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02754_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0670 2.0060 -0.6090 C.3 1 UNK 0.2337 2 O 0.2570 1.4510 0.4230 O.3 1 UNK -0.4734 3 O1 2.5110 3.0190 1.0250 O.3 1 UNK -0.2237 4 C1 2.5010 2.1310 -0.0970 C.3 1 UNK 0.1742 5 O2 -4.8500 -1.5770 -0.4250 O.2 1 UNK -0.2913 6 C2 -3.6680 -1.4540 -0.1150 C.2 1 UNK 0.1728 7 C3 -2.8170 -2.6590 0.2200 C.3 1 UNK 0.0695 8 C4 -1.6630 -2.2990 1.1410 C.3 1 UNK 0.0129 9 C5 -0.8170 -1.1880 0.5340 C.3 1 UNK 0.0300 10 C6 -1.6600 0.0110 0.1940 C.ar 1 UNK 0.0145 11 C7 -3.0220 -0.1160 -0.1200 C.ar 1 UNK 0.0336 12 C8 -3.7810 1.0120 -0.4520 C.ar 1 UNK 0.0027 13 C9 -3.1800 2.2710 -0.4820 C.ar 1 UNK 0.0032 14 C10 -1.8250 2.4040 -0.1870 C.ar 1 UNK 0.0366 15 C11 -1.0680 1.2800 0.1450 C.ar 1 UNK 0.1347 16 H 2.9340 1.1710 0.2210 H 1 UNK 0.0700 @BOND 1 1 4 1 2 1 2 1 3 2 15 1 4 3 4 1 5 4 16 1 6 5 6 2 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF02755_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1040 0.7960 0.3450 C.3 1 UNK 0.0106 2 C1 1.0670 2.0060 -0.6090 C.3 1 UNK 0.2376 3 O 0.2570 1.4510 0.4230 O.3 1 UNK -0.4731 4 O1 2.5110 3.0190 1.0250 O.3 1 UNK -0.2195 5 C2 2.5010 2.1310 -0.0970 C.3 1 UNK 0.1912 6 O2 -4.8500 -1.5770 -0.4250 O.2 1 UNK -0.2913 7 C3 -3.6680 -1.4540 -0.1150 C.2 1 UNK 0.1728 8 C4 -2.8170 -2.6590 0.2200 C.3 1 UNK 0.0695 9 C5 -1.6630 -2.2990 1.1410 C.3 1 UNK 0.0129 10 C6 -0.8170 -1.1880 0.5340 C.3 1 UNK 0.0300 11 C7 -1.6600 0.0110 0.1940 C.ar 1 UNK 0.0145 12 C8 -3.0220 -0.1160 -0.1200 C.ar 1 UNK 0.0336 13 C9 -3.7810 1.0120 -0.4520 C.ar 1 UNK 0.0027 14 C10 -3.1800 2.2710 -0.4820 C.ar 1 UNK 0.0032 15 C11 -1.8250 2.4040 -0.1870 C.ar 1 UNK 0.0366 16 C12 -1.0680 1.2800 0.1450 C.ar 1 UNK 0.1347 17 H 3.1710 0.0770 -0.4840 H 1 UNK 0.0339 @BOND 1 1 17 1 2 1 5 1 3 2 5 1 4 2 3 1 5 3 16 1 6 4 5 1 7 6 7 2 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02756_H_10 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4610 -11.1180 -0.8430 O.3 1 UNK -0.3582 2 C 7.1350 -11.5550 0.3470 C.3 1 UNK 0.2632 3 C1 8.2910 -12.4800 -0.0870 C.3 1 UNK 0.2078 4 O1 7.7770 -13.6310 -0.7640 O.3 1 UNK -0.2177 5 C2 9.1010 -12.9250 1.1470 C.3 1 UNK 0.0407 6 C3 9.5640 -11.6780 1.9270 C.3 1 UNK 0.0324 7 C4 8.3350 -10.8080 2.2580 C.3 1 UNK 0.1180 8 O2 7.6540 -10.4180 1.0560 O.3 1 UNK -0.3313 9 C5 8.7950 -9.5450 3.0090 C.3 1 UNK 0.0321 10 H 5.5800 -10.5050 -0.6060 H 1 UNK 0.2130 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 9 1 @MOLECULE FDBF02756_H_11 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4610 -11.1180 -0.8430 O.3 1 UNK -0.1871 2 C 7.1350 -11.5550 0.3470 C.3 1 UNK 0.2992 3 C1 8.2910 -12.4800 -0.0870 C.3 1 UNK 0.2069 4 O1 7.7770 -13.6310 -0.7640 O.3 1 UNK -0.2180 5 C2 9.1010 -12.9250 1.1470 C.3 1 UNK 0.0158 6 C3 9.5640 -11.6780 1.9270 C.3 1 UNK 0.0281 7 C4 8.3350 -10.8080 2.2580 C.3 1 UNK 0.1178 8 O2 7.6540 -10.4180 1.0560 O.3 1 UNK -0.3292 9 C5 8.7950 -9.5450 3.0090 C.3 1 UNK 0.0321 10 H 9.9500 -13.5550 0.8450 H 1 UNK 0.0343 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 3 4 1 5 3 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 9 1 @MOLECULE FDBF02756_H_12 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.4890 0.1970 0.3810 O.3 1 UNK -0.1870 2 O1 8.2540 1.0480 2.1860 O.3 1 UNK -0.3295 3 C 6.9670 1.5600 2.5520 C.3 1 UNK 0.1141 4 C1 6.7220 2.9860 2.0100 C.3 1 UNK 0.0077 5 C2 7.0810 3.1070 0.5090 C.3 1 UNK 0.0365 6 C3 8.4130 2.4010 0.1950 C.3 1 UNK 0.2106 7 O2 8.6040 2.3860 -1.2230 O.3 1 UNK -0.2176 8 C4 8.3480 0.9690 0.7630 C.3 1 UNK 0.2995 9 C5 6.8250 1.5580 4.0850 C.3 1 UNK 0.0318 10 H 5.6780 3.2840 2.1870 H 1 UNK 0.0340 @BOND 1 1 8 1 2 2 8 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 6 8 1 @MOLECULE FDBF02756_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7880 -3.2840 -2.0480 O.3 1 UNK -0.3292 2 C 3.4600 -1.9780 -1.5480 C.3 1 UNK 0.2992 3 C1 1.9480 -1.8610 -1.2760 C.3 1 UNK 0.2069 4 O1 1.2230 -2.0370 -2.4970 O.3 1 UNK -0.2180 5 C2 1.5340 -2.9370 -0.2510 C.3 1 UNK 0.0158 6 C3 1.9650 -4.3200 -0.7800 C.3 1 UNK 0.0281 7 C4 3.4770 -4.2990 -1.0820 C.3 1 UNK 0.1178 8 C5 3.9050 -5.6720 -1.6310 C.3 1 UNK 0.0321 9 O2 4.1730 -1.6990 -0.3380 O.3 1 UNK -0.1871 10 H 0.4500 -2.9080 -0.0680 H 1 UNK 0.0343 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF02756_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2470 -0.3440 -0.9890 C.3 1 UNK 0.2069 2 C1 1.9770 -0.6410 -0.1560 C.3 1 UNK 0.2992 3 O 1.9440 -2.0080 0.2810 O.3 1 UNK -0.3292 4 C2 3.0380 -2.2780 1.1670 C.3 1 UNK 0.1178 5 C3 4.4050 -2.0360 0.4900 C.3 1 UNK 0.0281 6 C4 4.2130 -1.5460 -0.9610 C.3 1 UNK 0.0158 7 C5 2.9600 -3.7400 1.6440 C.3 1 UNK 0.0321 8 O1 2.9220 -0.0350 -2.3480 O.3 1 UNK -0.2180 9 O2 0.7920 -0.3530 -0.9070 O.3 1 UNK -0.1871 10 H 5.1710 -1.2840 -1.4340 H 1 UNK 0.0343 @BOND 1 1 8 1 2 1 6 1 3 1 2 1 4 2 9 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 6 10 1 @MOLECULE FDBF02756_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9190 -0.9540 -0.1750 O.3 1 UNK -0.3582 2 C 3.5940 -1.0830 -1.4330 C.3 1 UNK 0.2632 3 C1 4.5140 -2.3190 -1.3880 C.3 1 UNK 0.2078 4 C2 5.6060 -2.0860 -0.3250 C.3 1 UNK 0.0407 5 C3 6.3590 -0.7750 -0.6270 C.3 1 UNK 0.0324 6 C4 5.3350 0.3710 -0.7470 C.3 1 UNK 0.1180 7 O1 4.3590 0.0860 -1.7600 O.3 1 UNK -0.3313 8 C5 6.0680 1.6760 -1.1070 C.3 1 UNK 0.0321 9 O2 5.0940 -2.5190 -2.6800 O.3 1 UNK -0.2177 10 H 2.0330 -0.3050 -0.2380 H 1 UNK 0.2130 @BOND 1 1 2 1 2 1 10 1 3 2 7 1 4 2 3 1 5 3 9 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 8 1 @MOLECULE FDBF02756_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7020 -2.8840 -0.6340 O.3 1 UNK -0.3582 2 O1 2.1380 -1.4590 0.3500 O.3 1 UNK -0.3313 3 C 2.4840 -2.8320 0.1160 C.3 1 UNK 0.2632 4 C1 1.3490 -3.5870 -0.6160 C.3 1 UNK 0.2078 5 O2 1.7670 -4.0400 -1.9070 O.3 1 UNK -0.2177 6 C2 0.1040 -2.6900 -0.7690 C.3 1 UNK 0.0407 7 C3 -0.2480 -2.0400 0.5870 C.3 1 UNK 0.0324 8 C4 0.9940 -1.3650 1.2080 C.3 1 UNK 0.1180 9 C5 0.6870 0.1190 1.4770 C.3 1 UNK 0.0321 10 H 4.5140 -2.4180 -0.0570 H 1 UNK 0.2130 @BOND 1 1 10 1 2 1 3 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02756_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9460 0.3410 -0.8930 O.3 1 UNK -0.3582 2 O1 10.3630 -1.9480 -0.5390 O.3 1 UNK -0.3313 3 C 10.5430 -0.6230 -0.0180 C.3 1 UNK 0.2632 4 C1 12.0480 -0.3150 0.1060 C.3 1 UNK 0.2078 5 O2 12.2250 1.0010 0.6360 O.3 1 UNK -0.2177 6 C2 12.6950 -1.3420 1.0560 C.3 1 UNK 0.0407 7 C3 12.3870 -2.7680 0.5580 C.3 1 UNK 0.0324 8 C4 10.8640 -2.9280 0.3800 C.3 1 UNK 0.1180 9 C5 10.5700 -4.3340 -0.1740 C.3 1 UNK 0.0321 10 H 8.8530 0.3650 -0.7750 H 1 UNK 0.2130 @BOND 1 1 10 1 2 1 3 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02756_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9460 0.3410 -0.8930 O.3 1 UNK -0.1871 2 O1 10.3630 -1.9480 -0.5390 O.3 1 UNK -0.3292 3 C 10.5430 -0.6230 -0.0180 C.3 1 UNK 0.2992 4 C1 12.0480 -0.3150 0.1060 C.3 1 UNK 0.2069 5 O2 12.2250 1.0010 0.6360 O.3 1 UNK -0.2180 6 C2 12.6950 -1.3420 1.0560 C.3 1 UNK 0.0158 7 C3 12.3870 -2.7680 0.5580 C.3 1 UNK 0.0281 8 C4 10.8640 -2.9280 0.3800 C.3 1 UNK 0.1178 9 C5 10.5700 -4.3340 -0.1740 C.3 1 UNK 0.0321 10 H 13.7780 -1.1650 1.1360 H 1 UNK 0.0343 @BOND 1 1 3 1 2 2 3 1 3 2 8 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 6 10 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02756_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5930 0.3280 0.7040 O.3 1 UNK -0.3318 2 C -5.2790 1.5550 1.0020 C.3 1 UNK 0.0919 3 C1 -6.7960 1.3000 1.2160 C.3 1 UNK 0.0055 4 C2 -7.4310 0.4440 0.1140 C.3 1 UNK 0.0364 5 C3 -6.5760 -0.7930 -0.1690 C.3 1 UNK 0.2106 6 O1 -7.0860 -1.4900 -1.3010 O.3 1 UNK -0.2176 7 C4 -5.1080 -0.4250 -0.3930 C.3 1 UNK 0.2994 8 C5 -4.6320 2.0810 2.2970 C.3 1 UNK 0.0294 9 C6 -5.0040 2.5940 -0.0990 C.3 1 UNK 0.0294 10 O2 -4.3330 -1.6160 -0.5550 O.3 1 UNK -0.1870 11 H -6.9650 0.7850 2.1730 H 1 UNK 0.0339 @BOND 1 1 7 1 2 1 2 1 3 2 9 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 11 1 8 4 5 1 9 5 6 1 10 5 7 1 11 7 10 1 @MOLECULE FDBF02756_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5930 0.3280 0.7040 O.3 1 UNK -0.3315 2 C -5.2790 1.5550 1.0020 C.3 1 UNK 0.0953 3 C1 -6.7960 1.3000 1.2160 C.3 1 UNK 0.0258 4 C2 -7.4310 0.4440 0.1140 C.3 1 UNK 0.0157 5 C3 -6.5760 -0.7930 -0.1690 C.3 1 UNK 0.2069 6 O1 -7.0860 -1.4900 -1.3010 O.3 1 UNK -0.2180 7 C4 -5.1080 -0.4250 -0.3930 C.3 1 UNK 0.2991 8 C5 -4.6320 2.0810 2.2970 C.3 1 UNK 0.0297 9 C6 -5.0040 2.5940 -0.0990 C.3 1 UNK 0.0297 10 O2 -4.3330 -1.6160 -0.5550 O.3 1 UNK -0.1871 11 H -7.5380 1.0320 -0.8090 H 1 UNK 0.0343 @BOND 1 1 7 1 2 1 2 1 3 2 9 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 11 1 8 4 5 1 9 5 6 1 10 5 7 1 11 7 10 1 @MOLECULE FDBF02756_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5930 0.3280 0.7040 O.3 1 UNK -0.3336 2 C -5.2790 1.5550 1.0020 C.3 1 UNK 0.0955 3 C1 -6.7960 1.3000 1.2160 C.3 1 UNK 0.0301 4 C2 -7.4310 0.4440 0.1140 C.3 1 UNK 0.0406 5 C3 -6.5760 -0.7930 -0.1690 C.3 1 UNK 0.2078 6 O1 -7.0860 -1.4900 -1.3010 O.3 1 UNK -0.2177 7 C4 -5.1080 -0.4250 -0.3930 C.3 1 UNK 0.2631 8 C5 -4.6320 2.0810 2.2970 C.3 1 UNK 0.0297 9 C6 -5.0040 2.5940 -0.0990 C.3 1 UNK 0.0297 10 O2 -4.3330 -1.6160 -0.5550 O.3 1 UNK -0.3582 11 H -3.2510 -1.4860 -0.7030 H 1 UNK 0.2130 @BOND 1 1 7 1 2 1 2 1 3 2 9 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 7 1 10 7 10 1 11 10 11 1 @MOLECULE FDBF02759_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5440 0.2630 0.1010 N.ar 1 UNK -0.2746 2 N1 -0.7940 0.3820 0.1030 N.ar 1 UNK -0.1714 3 C -1.1780 -0.8790 0.0710 C.ar 1 UNK 0.1171 4 C1 -0.1480 -1.8080 0.0470 C.ar 1 UNK 0.0175 5 C2 0.9820 -1.0290 0.0670 C.ar 1 UNK 0.0881 6 C3 -0.2320 -3.2800 0.0090 C.3 1 UNK 0.0343 7 H 1.1680 1.1690 0.1240 H 1 UNK 0.1890 @BOND 1 1 5 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 6 1 7 4 5 ar @MOLECULE FDBF02759_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5440 0.2630 0.1010 N.ar 1 UNK -0.1473 2 N1 -0.7940 0.3820 0.1030 N.ar 1 UNK -0.1567 3 C -1.1780 -0.8790 0.0710 C.ar 1 UNK 0.0559 4 C1 -0.1480 -1.8080 0.0470 C.ar 1 UNK 0.0105 5 C2 0.9820 -1.0290 0.0670 C.ar 1 UNK 0.1188 6 C3 -0.2320 -3.2800 0.0090 C.3 1 UNK 0.0337 7 H -2.2570 -1.0940 0.0640 H 1 UNK 0.0852 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 6 1 7 4 5 ar @MOLECULE FDBF02759_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5440 0.2630 0.1010 N.ar 1 UNK -0.1567 2 N1 -0.7940 0.3820 0.1030 N.ar 1 UNK -0.1473 3 C -1.1780 -0.8790 0.0710 C.ar 1 UNK 0.1188 4 C1 -0.1480 -1.8080 0.0470 C.ar 1 UNK 0.0105 5 C2 0.9820 -1.0290 0.0670 C.ar 1 UNK 0.0559 6 C3 -0.2320 -3.2800 0.0090 C.3 1 UNK 0.0337 7 H 2.0430 -1.3210 0.0600 H 1 UNK 0.0852 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 6 1 6 4 5 ar 7 5 7 1 @MOLECULE FDBF02760_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5130 1.6390 -0.2930 O.3 1 UNK -0.5058 2 O1 -3.8070 0.2030 -0.0440 O.3 1 UNK -0.4248 3 C -4.0270 -1.0930 0.4450 C.2 1 UNK 0.3220 4 O2 -3.1600 -1.8840 0.7940 O.2 1 UNK -0.2497 5 C1 -5.4980 -1.3840 0.4800 C.3 1 UNK 0.1216 6 C2 0.1940 1.2770 -0.2450 C.ar 1 UNK 0.1292 7 C3 -0.4120 0.6640 -1.3380 C.ar 1 UNK 0.0108 8 C4 -1.7580 0.3020 -1.2710 C.ar 1 UNK 0.0114 9 C5 -2.4910 0.5560 -0.1120 C.ar 1 UNK 0.1403 10 C6 -1.8790 1.1710 0.9800 C.ar 1 UNK 0.0155 11 C7 -0.5330 1.5320 0.9130 C.ar 1 UNK 0.0350 12 C8 -2.6470 1.4510 2.2300 C.3 1 UNK 0.0343 13 C9 -2.4200 -0.3570 -2.4390 C.3 1 UNK 0.0340 14 C10 0.3810 0.3950 -2.5770 C.3 1 UNK 0.0340 15 H 2.0620 1.6320 0.6610 H 1 UNK 0.2922 @BOND 1 1 6 1 2 1 15 1 3 2 9 1 4 2 3 1 5 3 5 1 6 3 4 2 7 6 7 ar 8 6 11 ar 9 7 14 1 10 7 8 ar 11 8 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 10 12 1 @MOLECULE FDBF02761_H_10 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8220 -2.3340 0.4450 C.3 1 UNK 0.0980 2 C1 1.0920 -3.7120 0.3150 C.3 1 UNK 0.0196 3 C2 2.1960 -2.2010 1.9540 C.3 1 UNK 0.0196 4 N 4.0870 -2.5830 -0.9330 N.1 1 UNK -0.1956 5 C3 3.1040 -2.4880 -0.3230 C.1 1 UNK 0.0752 6 C4 1.0460 -1.1480 -0.0190 C.ar 1 UNK -0.0103 7 C5 1.6050 0.1270 0.0620 C.ar 1 UNK -0.0116 8 C6 0.8780 1.2360 -0.3700 C.ar 1 UNK -0.0454 9 C7 -0.4080 1.0700 -0.8840 C.ar 1 UNK -0.0083 10 C8 -0.9670 -0.2050 -0.9650 C.ar 1 UNK -0.0009 11 C9 -0.2400 -1.3140 -0.5320 C.ar 1 UNK -0.0033 12 H 1.3190 2.2420 -0.3060 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 1 3 1 5 4 5 3 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02761_H_11 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6940 -3.9080 -1.3320 C.ar 1 UNK -0.0000 2 C1 0.6730 -3.7650 0.0560 C.ar 1 UNK -0.0003 3 C2 0.3340 -2.5350 0.6270 C.ar 1 UNK -0.0033 4 C3 0.0140 -1.4440 -0.1840 C.ar 1 UNK -0.0087 5 C4 0.0150 -1.5980 -1.5750 C.ar 1 UNK -0.0033 6 C5 0.3580 -2.8240 -2.1500 C.ar 1 UNK -0.0003 7 C6 -0.3250 -0.0860 0.4450 C.3 1 UNK 0.1093 8 C7 -1.0070 -0.2910 1.7210 C.1 1 UNK 0.0762 9 N -1.5430 -0.4520 2.7350 N.1 1 UNK -0.1956 10 C8 -1.2480 0.7080 -0.5110 C.3 1 UNK -0.0067 11 H -1.4960 1.7120 -0.1350 H 1 UNK 0.0326 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 3 11 10 11 1 @MOLECULE FDBF02761_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0918 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1959 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0722 4 C2 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0123 5 C3 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0036 6 C4 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0003 7 C5 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0000 8 C6 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0003 9 C7 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0036 10 H -3.7030 -1.2870 1.5220 H 1 UNK 0.0519 @BOND 1 1 3 1 2 1 4 1 3 1 10 1 4 2 3 3 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02761_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1316 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1955 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0780 4 C2 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0077 5 C3 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0115 6 C4 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0453 7 C5 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0083 8 C6 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0009 9 C7 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0033 10 H -3.4650 3.1580 -1.4530 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 4 1 3 2 3 3 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 10 1 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02761_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1316 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1955 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0780 4 C2 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0071 5 C3 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0038 6 C4 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0086 7 C5 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0451 8 C6 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0086 9 C7 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0038 10 H -1.4270 3.8710 -0.1680 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 4 1 3 2 3 3 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02761_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0796 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1959 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0712 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0153 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0133 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0036 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0003 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0000 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0003 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0036 11 H -3.7030 -1.2870 1.5220 H 1 UNK 0.0509 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 11 1 5 2 3 3 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02761_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1093 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1956 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0762 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0067 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0087 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0033 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0003 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0000 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0003 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0033 11 H -1.8420 -1.9880 -0.9140 H 1 UNK 0.0326 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02761_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1136 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1956 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0765 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0210 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0090 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0116 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0453 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0083 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0009 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0033 11 H -3.4650 3.1580 -1.4530 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 11 1 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02761_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1136 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1956 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0765 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0210 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0084 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0039 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0086 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0451 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0086 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0039 11 H -1.4270 3.8710 -0.1680 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 11 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02761_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3640 0.1240 -0.5750 C.3 1 UNK 0.0918 2 N -3.8940 -0.0850 -3.1700 N.1 1 UNK -0.1959 3 C1 -3.6630 -0.0030 -2.0350 C.1 1 UNK 0.0722 4 C2 -4.4620 1.0470 0.0170 C.ar 1 UNK -0.0123 5 C3 -4.1070 2.2460 0.6350 C.ar 1 UNK -0.0036 6 C4 -5.0950 3.0750 1.1680 C.ar 1 UNK -0.0003 7 C5 -6.4370 2.7050 1.0810 C.ar 1 UNK -0.0000 8 C6 -6.7920 1.5060 0.4630 C.ar 1 UNK -0.0003 9 C7 -5.8050 0.6770 -0.0690 C.ar 1 UNK -0.0036 10 H -2.3540 0.5540 -0.5040 H 1 UNK 0.0519 @BOND 1 1 3 1 2 1 10 1 3 1 4 1 4 2 3 3 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02761_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9190 0.7400 -0.4740 C.3 1 UNK -0.0067 2 C1 -3.3640 0.1240 -0.5750 C.3 1 UNK 0.1093 3 N -3.8940 -0.0850 -3.1700 N.1 1 UNK -0.1956 4 C2 -3.6630 -0.0030 -2.0350 C.1 1 UNK 0.0762 5 C3 -3.3730 -1.2300 0.1760 C.ar 1 UNK -0.0087 6 C4 -3.6430 -2.4100 -0.5160 C.ar 1 UNK -0.0033 7 C5 -3.6510 -3.6300 0.1610 C.ar 1 UNK -0.0003 8 C6 -3.3880 -3.6690 1.5300 C.ar 1 UNK -0.0000 9 C7 -3.1180 -2.4880 2.2230 C.ar 1 UNK -0.0003 10 C8 -3.1100 -1.2690 1.5460 C.ar 1 UNK -0.0033 11 H -1.1170 0.1320 -0.9200 H 1 UNK 0.0326 @BOND 1 1 11 1 2 1 2 1 3 2 4 1 4 2 5 1 5 3 4 3 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02762_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6190 1.0870 -1.9250 O.2 1 UNK -0.2444 2 C 10.0820 0.3380 -1.0760 C.ar 1 UNK 0.3523 3 N 9.4020 -0.4100 -0.1290 N.ar 1 UNK -0.2398 4 C1 10.3570 -1.0620 0.5650 C.ar 1 UNK 0.2073 5 N1 11.5740 -0.8330 0.1880 N.ar 1 UNK -0.1442 6 N2 11.4390 0.0460 -0.8450 N.ar 1 UNK -0.2005 7 C2 5.2600 -0.5960 0.4450 C.ar 1 UNK -0.0450 8 C3 6.1120 -1.3430 1.2590 C.ar 1 UNK -0.0068 9 C4 7.4920 -1.2810 1.0680 C.ar 1 UNK 0.0171 10 C5 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0698 11 C6 7.1700 0.2750 -0.7520 C.ar 1 UNK 0.0171 12 C7 5.7900 0.2120 -0.5610 C.ar 1 UNK -0.0068 13 C8 12.5340 0.6000 -1.5960 C.3 1 UNK 0.1324 14 C9 13.2850 -0.5190 -2.3110 C.3 1 UNK 0.0286 15 H 4.1720 -0.6450 0.5950 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 13 1 9 7 12 ar 10 7 15 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 @MOLECULE FDBF02762_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6190 1.0870 -1.9250 O.2 1 UNK -0.2444 2 C 10.0820 0.3380 -1.0760 C.ar 1 UNK 0.3520 3 N 9.4020 -0.4100 -0.1290 N.ar 1 UNK -0.2398 4 C1 10.3570 -1.0620 0.5650 C.ar 1 UNK 0.2073 5 N1 11.5740 -0.8330 0.1880 N.ar 1 UNK -0.1445 6 N2 11.4390 0.0460 -0.8450 N.ar 1 UNK -0.2064 7 C2 5.2600 -0.5960 0.4450 C.ar 1 UNK 0.0001 8 C3 6.1120 -1.3430 1.2590 C.ar 1 UNK 0.0015 9 C4 7.4920 -1.2810 1.0680 C.ar 1 UNK 0.0177 10 C5 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0698 11 C6 7.1700 0.2750 -0.7520 C.ar 1 UNK 0.0177 12 C7 5.7900 0.2120 -0.5610 C.ar 1 UNK 0.0015 13 C8 12.5340 0.6000 -1.5960 C.3 1 UNK 0.0883 14 C9 13.2850 -0.5190 -2.3110 C.3 1 UNK 0.0219 15 H 13.2130 1.1760 -0.9500 H 1 UNK 0.0574 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 13 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 16 13 15 1 @MOLECULE FDBF02762_H_3 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6190 1.0870 -1.9250 O.2 1 UNK -0.2444 2 C 10.0820 0.3380 -1.0760 C.ar 1 UNK 0.3520 3 N 9.4020 -0.4100 -0.1290 N.ar 1 UNK -0.2398 4 C1 10.3570 -1.0620 0.5650 C.ar 1 UNK 0.2073 5 N1 11.5740 -0.8330 0.1880 N.ar 1 UNK -0.1445 6 N2 11.4390 0.0460 -0.8450 N.ar 1 UNK -0.2064 7 C2 5.2600 -0.5960 0.4450 C.ar 1 UNK 0.0480 8 C3 6.1120 -1.3430 1.2590 C.ar 1 UNK 0.0160 9 C4 7.4920 -1.2810 1.0680 C.ar 1 UNK 0.0190 10 C5 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0699 11 C6 7.1700 0.2750 -0.7520 C.ar 1 UNK 0.0190 12 C7 5.7900 0.2120 -0.5610 C.ar 1 UNK 0.0160 13 C8 12.5340 0.6000 -1.5960 C.3 1 UNK 0.0883 14 C9 13.2850 -0.5190 -2.3110 C.3 1 UNK 0.0219 15 N3 1.0340 -0.7870 1.0280 N.3 1 UNK -0.2144 16 C10 1.8000 -1.9800 0.6670 C.3 1 UNK 0.1101 17 C11 3.2470 -1.8690 1.1540 C.3 1 UNK 0.1096 18 N4 3.8830 -0.6580 0.6350 N.pl3 1 UNK -0.3045 19 C12 3.0260 0.4860 0.3230 C.3 1 UNK 0.1096 20 C13 1.7600 0.4740 1.1840 C.3 1 UNK 0.1101 21 H 13.2130 1.1760 -0.9500 H 1 UNK 0.0574 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 13 1 9 7 12 ar 10 7 18 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 17 13 21 1 18 15 16 1 19 15 20 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 @MOLECULE FDBF02762_H_4 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6190 1.0870 -1.9250 O.2 1 UNK -0.2444 2 C 10.0820 0.3380 -1.0760 C.ar 1 UNK 0.3523 3 N 9.4020 -0.4100 -0.1290 N.ar 1 UNK -0.2398 4 C1 10.3570 -1.0620 0.5650 C.ar 1 UNK 0.2073 5 N1 11.5740 -0.8330 0.1880 N.ar 1 UNK -0.1442 6 N2 11.4390 0.0460 -0.8450 N.ar 1 UNK -0.2005 7 C2 5.2600 -0.5960 0.4450 C.ar 1 UNK 0.0480 8 C3 6.1120 -1.3430 1.2590 C.ar 1 UNK 0.0160 9 C4 7.4920 -1.2810 1.0680 C.ar 1 UNK 0.0190 10 C5 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0699 11 C6 7.1700 0.2750 -0.7520 C.ar 1 UNK 0.0190 12 C7 5.7900 0.2120 -0.5610 C.ar 1 UNK 0.0160 13 C8 12.5340 0.6000 -1.5960 C.3 1 UNK 0.1324 14 C9 13.2850 -0.5190 -2.3110 C.3 1 UNK 0.0286 15 N3 1.0340 -0.7870 1.0280 N.3 1 UNK -0.2946 16 C10 1.8000 -1.9800 0.6670 C.3 1 UNK 0.0903 17 C11 3.2470 -1.8690 1.1540 C.3 1 UNK 0.1079 18 N4 3.8830 -0.6580 0.6350 N.pl3 1 UNK -0.3047 19 C12 3.0260 0.4860 0.3230 C.3 1 UNK 0.1079 20 C13 1.7600 0.4740 1.1840 C.3 1 UNK 0.0903 21 H -0.0540 -0.8360 1.1770 H 1 UNK 0.1233 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 13 1 9 7 12 ar 10 7 18 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 17 15 16 1 18 15 21 1 19 15 20 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 @MOLECULE FDBF02762_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6190 1.0870 -1.9250 O.2 1 UNK -0.2444 2 C 10.0820 0.3380 -1.0760 C.ar 1 UNK 0.3522 3 N 9.4020 -0.4100 -0.1290 N.ar 1 UNK -0.2398 4 C1 10.3570 -1.0620 0.5650 C.ar 1 UNK 0.2073 5 N1 11.5740 -0.8330 0.1880 N.ar 1 UNK -0.1442 6 N2 11.4390 0.0460 -0.8450 N.ar 1 UNK -0.2024 7 C2 13.4800 1.4030 -0.6950 C.3 1 UNK 0.0245 8 C3 12.7730 2.5340 0.0410 C.3 1 UNK 0.0021 9 C4 12.5340 0.6000 -1.5960 C.3 1 UNK 0.1099 10 C5 13.2850 -0.5190 -2.3110 C.3 1 UNK 0.0265 11 C6 5.2600 -0.5960 0.4450 C.ar 1 UNK -0.0450 12 C7 6.1120 -1.3430 1.2590 C.ar 1 UNK -0.0068 13 C8 7.4920 -1.2810 1.0680 C.ar 1 UNK 0.0171 14 C9 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0698 15 C10 7.1700 0.2750 -0.7520 C.ar 1 UNK 0.0171 16 C11 5.7900 0.2120 -0.5610 C.ar 1 UNK -0.0068 17 H 4.1720 -0.6450 0.5950 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 14 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 9 1 9 7 9 1 10 7 8 1 11 9 10 1 12 11 16 ar 13 11 17 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02762_H_6 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3650 -0.2990 -0.4640 N.ar 1 UNK -0.2255 2 N1 -3.7450 -1.3970 0.1790 N.ar 1 UNK -0.1448 3 C -4.6500 -0.8770 1.0100 C.ar 1 UNK 0.2210 4 N2 -4.8410 0.4710 0.9120 N.ar 1 UNK -0.2007 5 C1 -4.0030 0.8060 -0.0410 C.ar 1 UNK 0.1975 6 C2 1.0460 -1.1480 -0.0190 C.ar 1 UNK -0.0453 7 C3 1.6050 0.1270 0.0620 C.ar 1 UNK -0.0083 8 C4 0.8780 1.2360 -0.3700 C.ar 1 UNK -0.0009 9 C5 -0.4080 1.0700 -0.8840 C.ar 1 UNK -0.0024 10 C6 -0.9670 -0.2050 -0.9650 C.ar 1 UNK 0.0016 11 C7 -0.2400 -1.3140 -0.5320 C.ar 1 UNK -0.0107 12 C8 -2.3430 -0.3830 -1.5130 C.3 1 UNK 0.1556 13 H 1.6180 -2.0230 0.3240 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 5 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 11 ar 8 6 7 ar 9 6 13 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 12 1 14 10 11 ar @MOLECULE FDBF02762_H_7 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 17.4850 5.8580 -0.4370 O.2 1 UNK -0.2444 2 C 18.0970 4.8320 -0.1880 C.ar 1 UNK 0.3523 3 N 19.4350 4.7320 -0.0280 N.ar 1 UNK -0.2005 4 N1 19.7110 3.3500 0.2580 N.ar 1 UNK -0.1442 5 C1 18.5860 2.7720 0.2410 C.ar 1 UNK 0.2073 6 N2 17.5640 3.6000 -0.0220 N.ar 1 UNK -0.2398 7 C2 13.4810 2.5190 -0.2650 C.ar 1 UNK -0.0450 8 C3 14.4550 1.5570 0.0200 C.ar 1 UNK -0.0068 9 C4 15.8030 1.9140 0.0990 C.ar 1 UNK 0.0171 10 C5 16.1930 3.2400 -0.1050 C.ar 1 UNK 0.0698 11 C6 15.2220 4.2050 -0.3920 C.ar 1 UNK 0.0171 12 C7 13.8750 3.8450 -0.4720 C.ar 1 UNK -0.0068 13 C8 20.3410 5.8620 -0.1190 C.3 1 UNK 0.1323 14 C9 20.7760 6.2830 1.2980 C.3 1 UNK 0.0265 15 C10 19.5530 6.7750 2.0940 C.3 1 UNK 0.0021 16 H 12.4190 2.2380 -0.3230 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 10 1 9 7 12 ar 10 7 16 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 17 14 15 1 @MOLECULE FDBF02762_H_8 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 17.4850 5.8580 -0.4370 O.2 1 UNK -0.2444 2 C 18.0970 4.8320 -0.1880 C.ar 1 UNK 0.3520 3 N 19.4350 4.7320 -0.0280 N.ar 1 UNK -0.2064 4 N1 19.7110 3.3500 0.2580 N.ar 1 UNK -0.1445 5 C1 18.5860 2.7720 0.2410 C.ar 1 UNK 0.2073 6 N2 17.5640 3.6000 -0.0220 N.ar 1 UNK -0.2398 7 C2 13.4810 2.5190 -0.2650 C.ar 1 UNK 0.0001 8 C3 14.4550 1.5570 0.0200 C.ar 1 UNK 0.0015 9 C4 15.8030 1.9140 0.0990 C.ar 1 UNK 0.0177 10 C5 16.1930 3.2400 -0.1050 C.ar 1 UNK 0.0698 11 C6 15.2220 4.2050 -0.3920 C.ar 1 UNK 0.0177 12 C7 13.8750 3.8450 -0.4720 C.ar 1 UNK 0.0015 13 C8 20.3410 5.8620 -0.1190 C.3 1 UNK 0.0883 14 C9 20.7760 6.2830 1.2980 C.3 1 UNK 0.0202 15 C10 19.5530 6.7750 2.0940 C.3 1 UNK 0.0017 16 H 21.2240 5.5860 -0.7140 H 1 UNK 0.0574 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 10 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 16 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF02763_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8220 -2.3340 0.4450 C.3 1 UNK 0.0980 2 C1 1.0920 -3.7120 0.3150 C.3 1 UNK 0.0196 3 C2 2.1960 -2.2010 1.9540 C.3 1 UNK 0.0196 4 N 4.0870 -2.5830 -0.9330 N.1 1 UNK -0.1956 5 C3 3.1040 -2.4880 -0.3230 C.1 1 UNK 0.0752 6 C4 1.0460 -1.1480 -0.0190 C.ar 1 UNK -0.0106 7 C5 1.6050 0.1270 0.0620 C.ar 1 UNK -0.0117 8 C6 0.8780 1.2360 -0.3700 C.ar 1 UNK -0.0457 9 C7 -0.4080 1.0700 -0.8840 C.ar 1 UNK -0.0126 10 C8 -0.9670 -0.2050 -0.9650 C.ar 1 UNK -0.0227 11 C9 -0.2400 -1.3140 -0.5320 C.ar 1 UNK -0.0076 12 C10 -2.3430 -0.3830 -1.5130 C.3 1 UNK 0.0310 13 H 1.3190 2.2420 -0.3060 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 1 3 1 5 4 5 3 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 13 1 11 9 10 ar 12 10 12 1 13 10 11 ar @MOLECULE FDBF02763_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8220 -2.3340 0.4450 C.3 1 UNK 0.0980 2 C1 1.0920 -3.7120 0.3150 C.3 1 UNK 0.0196 3 C2 2.1960 -2.2010 1.9540 C.3 1 UNK 0.0196 4 N 4.0870 -2.5830 -0.9330 N.1 1 UNK -0.1956 5 C3 3.1040 -2.4880 -0.3230 C.1 1 UNK 0.0752 6 C4 1.0460 -1.1480 -0.0190 C.ar 1 UNK -0.0100 7 C5 1.6050 0.1270 0.0620 C.ar 1 UNK -0.0033 8 C6 0.8780 1.2360 -0.3700 C.ar 1 UNK -0.0006 9 C7 -0.4080 1.0700 -0.8840 C.ar 1 UNK -0.0046 10 C8 -0.9670 -0.2050 -0.9650 C.ar 1 UNK -0.0267 11 C9 -0.2400 -1.3140 -0.5320 C.ar 1 UNK -0.0079 12 C10 -2.3430 -0.3830 -1.5130 C.3 1 UNK 0.0002 13 H -3.1090 -0.3200 -0.7260 H 1 UNK 0.0361 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 1 3 1 5 4 5 3 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 12 1 12 10 11 ar 13 12 13 1 @MOLECULE FDBF02764_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0696 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1962 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0678 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0116 5 H -3.7030 -1.2870 1.5220 H 1 UNK 0.0473 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 @MOLECULE FDBF02764_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1009 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1959 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0728 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0102 5 H -1.8420 -1.9880 -0.9140 H 1 UNK 0.0323 @BOND 1 1 3 1 2 1 4 1 3 2 3 3 4 4 5 1 @MOLECULE FDBF02764_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8220 -2.3340 0.4450 C.3 1 UNK 0.0609 2 C1 1.0920 -3.7120 0.3150 C.3 1 UNK 0.0108 3 C2 2.1960 -2.2010 1.9540 C.3 1 UNK 0.0108 4 H 1.2490 -1.4590 0.1030 H 1 UNK 0.0466 5 N 4.0870 -2.5830 -0.9330 N.1 1 UNK -0.1962 6 C3 3.1040 -2.4880 -0.3230 C.1 1 UNK 0.0671 @BOND 1 1 6 1 2 1 4 1 3 1 2 1 4 1 3 1 5 5 6 3 @MOLECULE FDBF02764_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1340 0.2870 0.6080 C.3 1 UNK 0.1009 2 N 6.1870 -0.1180 -0.9860 N.1 1 UNK -0.1959 3 C1 5.2810 0.0600 -0.2840 C.1 1 UNK 0.0728 4 C2 2.8050 0.0500 -0.1010 C.3 1 UNK -0.0102 5 H 1.9600 0.2290 0.5800 H 1 UNK 0.0323 @BOND 1 1 3 1 2 1 4 1 3 2 3 3 4 4 5 1 @MOLECULE FDBF02765_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9350 1.6520 -0.3950 C.3 1 UNK 0.0473 2 C1 0.3340 0.2980 0.0190 C.3 1 UNK 0.1321 3 N 2.6560 3.3470 0.0160 N.3 1 UNK -0.2165 4 C2 3.7830 3.7610 0.8380 C.3 1 UNK 0.1075 5 C3 2.1440 2.0520 0.4510 C.3 1 UNK 0.0910 6 O -0.7730 -0.0010 -0.8340 O.3 1 UNK -0.2277 7 H 1.0430 -0.5410 -0.0390 H 1 UNK 0.0662 @BOND 1 1 2 1 2 1 5 1 3 2 6 1 4 2 7 1 5 3 5 1 6 3 4 1 @MOLECULE FDBF02765_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9390 -0.8500 1.0050 C.3 1 UNK 0.0526 2 O 3.2200 -0.1720 1.1570 O.3 1 UNK -0.2204 3 C1 2.0460 0.0050 0.3510 C.3 1 UNK 0.1835 4 N -1.3750 -1.6420 1.0040 N.3 1 UNK -0.2962 5 C2 -0.9010 -3.0240 1.0710 C.3 1 UNK 0.0859 6 C3 -0.4110 -0.8040 0.2960 C.3 1 UNK 0.0713 7 H -2.3590 -1.5980 0.5130 H 1 UNK 0.1233 @BOND 1 1 6 1 2 1 3 1 3 2 3 1 4 4 6 1 5 4 7 1 6 4 5 1 @MOLECULE FDBF02765_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9390 -0.8500 1.0050 C.3 1 UNK 0.0528 2 C1 -2.6830 -1.5830 0.3500 C.3 1 UNK 0.0460 3 O 3.2200 -0.1720 1.1570 O.3 1 UNK -0.2204 4 C2 2.0460 0.0050 0.3510 C.3 1 UNK 0.1835 5 N -1.3750 -1.6420 1.0040 N.3 1 UNK -0.2754 6 C3 -0.9010 -3.0240 1.0710 C.3 1 UNK 0.0894 7 C4 -0.4110 -0.8040 0.2960 C.3 1 UNK 0.0746 8 H -3.0500 -0.5470 0.3230 H 1 UNK 0.0495 @BOND 1 1 7 1 2 1 4 1 3 2 8 1 4 2 5 1 5 3 4 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF02765_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3710 -1.4300 1.4830 C.3 1 UNK 0.0910 2 C1 -1.8580 -1.2060 1.4920 C.3 1 UNK 0.0543 3 C2 -4.1690 0.8360 1.4880 C.3 1 UNK 0.0630 4 O -1.5630 -2.4710 -0.5410 O.3 1 UNK -0.2204 5 C3 -1.2440 -1.2190 0.0770 C.3 1 UNK 0.1836 6 N -4.0290 -0.3900 0.7010 N.3 1 UNK -0.2225 7 H -4.2760 1.7070 0.8240 H 1 UNK 0.0510 @BOND 1 1 6 1 2 1 2 1 3 2 5 1 4 3 6 1 5 3 7 1 6 4 5 1 @MOLECULE FDBF02765_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3710 -1.4300 1.4830 C.3 1 UNK 0.0746 2 C1 -1.8580 -1.2060 1.4920 C.3 1 UNK 0.0528 3 C2 -5.3400 -0.8470 0.2360 C.3 1 UNK 0.0460 4 C3 -4.1690 0.8360 1.4880 C.3 1 UNK 0.0894 5 O -1.5630 -2.4710 -0.5410 O.3 1 UNK -0.2204 6 C4 -1.2440 -1.2190 0.0770 C.3 1 UNK 0.1835 7 N -4.0290 -0.3900 0.7010 N.3 1 UNK -0.2754 8 H -5.2250 -1.5270 -0.6210 H 1 UNK 0.0495 @BOND 1 1 7 1 2 1 2 1 3 2 6 1 4 3 8 1 5 3 7 1 6 4 7 1 7 5 6 1 @MOLECULE FDBF02765_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1793 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0871 3 C2 1.2630 -1.1340 0.5510 C.3 1 UNK 0.1074 4 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.2207 5 C3 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0282 6 N 0.8190 0.2210 0.2200 N.3 1 UNK -0.2168 7 H -2.2210 1.2010 -0.8940 H 1 UNK 0.0356 @BOND 1 1 5 1 2 1 4 1 3 2 5 1 4 2 6 1 5 3 6 1 6 5 7 1 @MOLECULE FDBF02765_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3730 -1.0370 0.6200 C.3 1 UNK 0.0744 2 O -0.0280 -0.3900 2.1600 O.3 1 UNK -0.2277 3 C1 -0.1200 -0.3060 0.7250 C.3 1 UNK 0.1321 4 N 3.2760 -2.0390 0.0630 N.3 1 UNK -0.2702 5 C2 3.1430 -2.1000 -1.3930 C.3 1 UNK 0.0897 6 C3 4.6610 -1.7460 0.4360 C.3 1 UNK 0.0897 7 C4 0.9270 -1.3320 0.1890 C.3 1 UNK 0.0459 8 H 0.1280 0.7110 0.3880 H 1 UNK 0.0662 @BOND 1 1 4 1 2 1 7 1 3 2 3 1 4 3 7 1 5 3 8 1 6 4 5 1 7 4 6 1 @MOLECULE FDBF02765_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.7200 0.1280 0.4950 O.3 1 UNK -0.3819 2 C 11.1340 1.4830 0.2850 C.3 1 UNK 0.1386 3 C1 12.6470 1.6000 0.5480 C.3 1 UNK 0.0505 4 N 14.4150 3.2980 0.2890 N.3 1 UNK -0.2164 5 C2 14.6520 4.7420 0.1410 C.3 1 UNK 0.1075 6 C3 13.0240 3.0840 0.7150 C.3 1 UNK 0.0913 7 H 9.6600 -0.0750 0.2840 H 1 UNK 0.2104 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 6 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02765_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.1340 1.4830 0.2850 C.3 1 UNK 0.1386 2 O 10.7200 0.1280 0.4950 O.3 1 UNK -0.3819 3 N 14.4150 3.2980 0.2890 N.3 1 UNK -0.2702 4 C1 14.6520 4.7420 0.1410 C.3 1 UNK 0.0897 5 C2 15.3370 2.7380 1.2900 C.3 1 UNK 0.0897 6 C3 13.0240 3.0840 0.7150 C.3 1 UNK 0.0748 7 C4 12.6470 1.6000 0.5480 C.3 1 UNK 0.0490 8 H 9.6600 -0.0750 0.2840 H 1 UNK 0.2104 @BOND 1 1 2 1 2 1 7 1 3 2 8 1 4 3 4 1 5 3 6 1 6 3 5 1 7 6 7 1 @MOLECULE FDBF02767_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6910 -1.4620 -1.4160 N.3 1 UNK -0.2162 2 C -0.0490 -1.1530 -2.6300 C.3 1 UNK 0.1075 3 O 1.7760 -1.8780 1.0180 O.2 1 UNK -0.2950 4 C1 1.5430 -0.7040 0.7250 C.2 1 UNK 0.1609 5 C2 0.7370 -0.2910 -0.5220 C.3 1 UNK 0.0922 6 C3 1.5950 0.7770 -1.2490 C.3 1 UNK 0.0191 7 C4 1.9770 1.9570 -0.3490 C.3 1 UNK 0.0019 8 C5 2.7520 1.4750 0.8730 C.3 1 UNK 0.0078 9 C6 1.9810 0.4190 1.6470 C.3 1 UNK 0.0656 10 H -0.2880 0.0070 -0.2550 H 1 UNK 0.0562 @BOND 1 1 2 1 2 1 5 1 3 3 4 2 4 4 5 1 5 4 9 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF02769_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1560 -1.3730 -0.4960 C.3 1 UNK 0.1646 2 C1 -0.5010 0.0340 0.1860 C.3 1 UNK 0.0174 3 O 1.2620 -1.5460 -0.6020 O.3 1 UNK -0.4526 4 C2 1.6670 -2.6900 -1.2230 C.2 1 UNK 0.3174 5 O1 1.0650 -3.2930 -2.1010 O.2 1 UNK -0.2501 6 C3 2.9890 -3.1210 -0.6650 C.3 1 UNK 0.1212 7 C4 -0.7580 -2.6280 0.1740 C.3 1 UNK 0.0433 8 C5 -2.2840 -2.5990 0.1760 C.3 1 UNK 0.0038 9 H -0.0360 0.0060 1.1820 H 1 UNK 0.0349 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 7 8 1 @MOLECULE FDBF02770_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7800 0.5840 0.5630 N.3 1 UNK -0.2716 2 C 2.9020 -0.2570 1.7530 C.3 1 UNK 0.0896 3 C1 4.0820 1.1320 0.1870 C.3 1 UNK 0.0896 4 C2 0.4020 1.1110 1.0980 C.3 1 UNK 0.0114 5 C3 -0.3240 0.3060 -0.0450 C.3 1 UNK -0.0250 6 C4 1.8200 1.6630 0.7980 C.3 1 UNK 0.0573 7 C5 2.3220 2.5070 1.9730 C.3 1 UNK 0.0173 8 H -1.3470 0.0110 0.2330 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 4 5 1 5 4 6 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF02770_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7640 -3.3270 -0.4840 C.3 1 UNK 0.0725 2 C1 1.0140 -3.6330 -1.9610 C.3 1 UNK 0.0188 3 C2 1.7900 -2.3010 0.0330 C.3 1 UNK 0.0174 4 C3 -0.8630 -2.5240 1.0860 C.3 1 UNK 0.0629 5 C4 1.8240 -0.9730 -0.7380 C.3 1 UNK 0.0015 6 N -0.6020 -2.8330 -0.3100 N.3 1 UNK -0.2240 7 H -1.8900 -2.1510 1.2190 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 6 1 3 1 3 1 4 3 5 1 5 4 6 1 6 4 7 1 @MOLECULE FDBF02770_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7640 -3.3270 -0.4840 C.3 1 UNK 0.0726 2 C1 1.0140 -3.6330 -1.9610 C.3 1 UNK 0.0188 3 C2 1.7900 -2.3010 0.0330 C.3 1 UNK 0.0129 4 C3 -0.8630 -2.5240 1.0860 C.3 1 UNK 0.1074 5 C4 1.8240 -0.9730 -0.7380 C.3 1 UNK -0.0250 6 N -0.6020 -2.8330 -0.3100 N.3 1 UNK -0.2180 7 H 2.5950 -0.2730 -0.3850 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 1 3 1 4 3 5 1 5 4 6 1 6 5 7 1 @MOLECULE FDBF02770_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4480 1.3590 0.4790 C.3 1 UNK -0.0250 2 C1 -1.8220 1.9520 -0.7920 C.3 1 UNK 0.0129 3 C2 0.9520 1.9700 -0.0830 C.3 1 UNK 0.1074 4 C3 -1.0190 3.2480 -0.5770 C.3 1 UNK 0.0726 5 C4 -1.9310 4.3630 -0.0650 C.3 1 UNK 0.0188 6 N 0.0720 3.0340 0.3740 N.3 1 UNK -0.2180 7 H -2.9770 0.4080 0.3130 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 2 4 1 4 3 6 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02770_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4480 1.3590 0.4790 C.3 1 UNK 0.0015 2 C1 -1.8220 1.9520 -0.7920 C.3 1 UNK 0.0174 3 C2 0.9520 1.9700 -0.0830 C.3 1 UNK 0.0629 4 C3 -1.0190 3.2480 -0.5770 C.3 1 UNK 0.0725 5 C4 -1.9310 4.3630 -0.0650 C.3 1 UNK 0.0188 6 N 0.0720 3.0340 0.3740 N.3 1 UNK -0.2240 7 H 1.7730 1.8040 0.6300 H 1 UNK 0.0510 @BOND 1 1 2 1 2 2 4 1 3 3 6 1 4 3 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF02770_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6860 -0.3180 1.7270 C.3 1 UNK 0.0573 2 C1 2.1090 -0.4180 3.1960 C.3 1 UNK 0.0173 3 C2 -0.5010 0.0340 0.1860 C.3 1 UNK -0.0250 4 C3 0.1710 -0.0060 1.6230 C.3 1 UNK 0.0114 5 N 2.4940 0.7220 1.0870 N.3 1 UNK -0.2716 6 C4 3.9140 0.3860 1.1680 C.3 1 UNK 0.0896 7 C5 2.2380 2.0200 1.7100 C.3 1 UNK 0.0896 8 H -0.2640 -0.9330 -0.2830 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 4 1 3 1 2 1 4 3 8 1 5 3 4 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF02771_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9240 -0.7170 -0.5300 C.ar 1 UNK -0.0072 2 C1 2.0200 -1.6980 -0.1460 C.ar 1 UNK 0.0698 3 C2 2.4890 -2.9610 0.2180 C.ar 1 UNK 0.0163 4 C3 3.8570 -3.2300 0.1950 C.ar 1 UNK 0.0013 5 C4 4.7560 -2.2370 -0.1930 C.ar 1 UNK -0.0002 6 C5 4.2880 -0.9750 -0.5570 C.ar 1 UNK -0.0030 7 C6 2.4460 0.6560 -0.9280 C.3 1 UNK 0.0231 8 C7 2.3790 1.5870 0.2760 C.3 1 UNK -0.0216 9 O -0.2600 -3.4930 0.6100 O.2 1 UNK -0.2629 10 C8 -0.3820 -2.3270 0.2490 C.2 1 UNK 0.3246 11 N 0.6460 -1.4480 -0.1140 N.am 1 UNK -0.1718 12 H 2.0370 2.5890 -0.0210 H 1 UNK 0.0316 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 11 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 12 1 11 9 10 2 12 10 11 am @MOLECULE FDBF02771_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9240 -0.7170 -0.5300 C.ar 1 UNK -0.0069 2 C1 2.0200 -1.6980 -0.1460 C.ar 1 UNK 0.0691 3 C2 2.4890 -2.9610 0.2180 C.ar 1 UNK 0.0163 4 C3 3.8570 -3.2300 0.1950 C.ar 1 UNK 0.0013 5 C4 4.7560 -2.2370 -0.1930 C.ar 1 UNK -0.0002 6 C5 4.2880 -0.9750 -0.5570 C.ar 1 UNK -0.0030 7 C6 2.4460 0.6560 -0.9280 C.3 1 UNK 0.0277 8 C7 2.3790 1.5870 0.2760 C.3 1 UNK 0.0051 9 O -0.2600 -3.4930 0.6100 O.2 1 UNK -0.2774 10 C8 -0.3820 -2.3270 0.2490 C.2 1 UNK 0.2237 11 N 0.6460 -1.4480 -0.1140 N.am 1 UNK -0.1829 12 H -1.3990 -1.9160 0.1780 H 1 UNK 0.1273 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 11 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 9 10 2 11 10 11 am 12 10 12 1 @MOLECULE FDBF02772_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7570 -1.7720 0.1530 C.ar 1 UNK 0.0556 2 C1 -2.7400 -2.2870 0.9710 C.ar 1 UNK 0.0077 3 C2 -4.0310 -1.7660 0.8820 C.ar 1 UNK 0.0370 4 C3 -4.3090 -0.7410 -0.0230 C.ar 1 UNK 0.1387 5 C4 -3.2960 -0.2380 -0.8390 C.ar 1 UNK 0.0370 6 C5 -2.0050 -0.7590 -0.7500 C.ar 1 UNK 0.0077 7 C6 2.9240 -0.7170 -0.5300 C.ar 1 UNK -0.0296 8 C7 2.0200 -1.6980 -0.1460 C.ar 1 UNK 0.0659 9 C8 2.4890 -2.9610 0.2180 C.ar 1 UNK 0.0160 10 C9 3.8570 -3.2300 0.1950 C.ar 1 UNK 0.0013 11 C10 4.7560 -2.2370 -0.1930 C.ar 1 UNK -0.0005 12 C11 4.2880 -0.9750 -0.5570 C.ar 1 UNK -0.0071 13 O -5.5680 -0.2320 -0.1080 O.3 1 UNK -0.4714 14 C12 -5.7820 0.8140 -1.0550 C.3 1 UNK 0.2525 15 O1 -0.2600 -3.4930 0.6100 O.2 1 UNK -0.2680 16 C13 -0.3820 -2.3270 0.2490 C.2 1 UNK 0.2690 17 N 0.6460 -1.4480 -0.1140 N.am 1 UNK -0.1761 18 H 2.5750 0.2850 -0.8210 H 1 UNK 0.0643 @BOND 1 1 6 ar 2 1 16 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 13 1 8 5 6 ar 9 7 18 1 10 7 12 ar 11 7 8 ar 12 8 17 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 13 14 1 18 15 16 2 19 16 17 am @MOLECULE FDBF02773_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9890 0.1360 -2.2280 C.ar 1 UNK -0.0025 2 C1 -9.1020 0.0050 -3.0630 C.ar 1 UNK -0.0003 3 C2 -10.3010 -0.5000 -2.5530 C.ar 1 UNK -0.0000 4 C3 -10.3860 -0.8770 -1.2100 C.ar 1 UNK -0.0003 5 C4 -9.2740 -0.7460 -0.3750 C.ar 1 UNK -0.0025 6 C5 -8.0760 -0.2360 -0.8840 C.ar 1 UNK -0.0004 7 C6 -5.7530 -1.0600 -0.3980 C.3 1 UNK 0.1547 8 O -6.1820 -2.4080 -0.1850 O.3 1 UNK -0.2255 9 C7 -6.8680 -0.0860 0.0340 C.3 1 UNK 0.1442 10 N -6.3680 1.2760 -0.0290 N.am 1 UNK -0.1927 11 C8 -7.0520 2.2600 0.5860 C.2 1 UNK 0.3204 12 O1 -8.0990 2.0580 1.1820 O.2 1 UNK -0.2633 13 H -4.8290 -0.8760 0.1700 H 1 UNK 0.0683 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 7 8 1 9 7 9 1 10 7 13 1 11 9 10 1 12 10 11 am 13 11 12 2 @MOLECULE FDBF02773_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9890 0.1360 -2.2280 C.ar 1 UNK -0.0025 2 C1 -9.1020 0.0050 -3.0630 C.ar 1 UNK -0.0003 3 C2 -10.3010 -0.5000 -2.5530 C.ar 1 UNK -0.0000 4 C3 -10.3860 -0.8770 -1.2100 C.ar 1 UNK -0.0003 5 C4 -9.2740 -0.7460 -0.3750 C.ar 1 UNK -0.0025 6 C5 -8.0760 -0.2360 -0.8840 C.ar 1 UNK -0.0000 7 C6 -5.7530 -1.0600 -0.3980 C.3 1 UNK 0.2080 8 O -6.1820 -2.4080 -0.1850 O.3 1 UNK -0.2181 9 C7 -6.8680 -0.0860 0.0340 C.3 1 UNK 0.1501 10 N -6.3680 1.2760 -0.0290 N.am 1 UNK -0.2033 11 C8 -7.0520 2.2600 0.5860 C.2 1 UNK 0.2198 12 O1 -8.0990 2.0580 1.1820 O.2 1 UNK -0.2777 13 H -6.6520 3.2840 0.5510 H 1 UNK 0.1269 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 am 12 11 13 1 13 11 12 2 @MOLECULE FDBF02774_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7530 -1.0600 -0.3980 C.3 1 UNK 0.1523 2 O -6.1820 -2.4080 -0.1850 O.3 1 UNK -0.2258 3 C1 -6.8680 -0.0860 0.0340 C.3 1 UNK 0.1439 4 N -6.3680 1.2760 -0.0290 N.am 1 UNK -0.1993 5 C2 -7.0520 2.2600 0.5860 C.2 1 UNK 0.2648 6 O1 -8.0990 2.0580 1.1820 O.2 1 UNK -0.2684 7 C3 -7.1830 4.7140 1.1650 C.ar 1 UNK 0.0046 8 C4 -6.6620 6.0100 1.1280 C.ar 1 UNK 0.0001 9 C5 -5.4590 6.2610 0.4630 C.ar 1 UNK 0.0000 10 C6 -4.7800 5.2170 -0.1700 C.ar 1 UNK 0.0001 11 C7 -5.3040 3.9220 -0.1340 C.ar 1 UNK 0.0046 12 C8 -6.5020 3.6660 0.5380 C.ar 1 UNK 0.0550 13 H -4.8290 -0.8760 0.1700 H 1 UNK 0.0680 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 3 4 1 5 4 5 am 6 5 12 1 7 5 6 2 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF02774_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7530 -1.0600 -0.3980 C.3 1 UNK 0.1993 2 O -6.1820 -2.4080 -0.1850 O.3 1 UNK -0.2189 3 C1 -6.8680 -0.0860 0.0340 C.3 1 UNK 0.1069 4 N -6.3680 1.2760 -0.0290 N.am 1 UNK -0.2050 5 C2 -7.0520 2.2600 0.5860 C.2 1 UNK 0.2645 6 O1 -8.0990 2.0580 1.1820 O.2 1 UNK -0.2684 7 C3 -7.1830 4.7140 1.1650 C.ar 1 UNK 0.0046 8 C4 -6.6620 6.0100 1.1280 C.ar 1 UNK 0.0001 9 C5 -5.4590 6.2610 0.4630 C.ar 1 UNK 0.0000 10 C6 -4.7800 5.2170 -0.1700 C.ar 1 UNK 0.0001 11 C7 -5.3040 3.9220 -0.1340 C.ar 1 UNK 0.0046 12 C8 -6.5020 3.6660 0.5380 C.ar 1 UNK 0.0550 13 H -7.7390 -0.1950 -0.6280 H 1 UNK 0.0571 @BOND 1 1 2 1 2 1 3 1 3 3 13 1 4 3 4 1 5 4 5 am 6 5 12 1 7 5 6 2 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF02775_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4670 5.5260 0.5100 O.2 1 UNK -0.2670 2 C 6.7920 4.4540 0.0250 C.2 1 UNK 0.2791 3 N 5.8950 3.5090 -0.3180 N.am 1 UNK -0.2288 4 N1 9.1780 5.1110 0.1300 N.ar 1 UNK -0.2407 5 C1 8.2600 4.1770 -0.1980 C.ar 1 UNK 0.1358 6 C2 8.6600 2.9530 -0.7410 C.ar 1 UNK 0.0238 7 C3 10.0190 2.7020 -0.9370 C.ar 1 UNK 0.0032 8 C4 10.9480 3.6830 -0.5870 C.ar 1 UNK 0.0177 9 C5 10.4970 4.8930 -0.0490 C.ar 1 UNK 0.0814 10 C6 11.4190 5.8820 0.3050 C.ar 1 UNK 0.0191 11 C7 12.7860 5.6610 0.1210 C.ar 1 UNK 0.0015 12 C8 13.2340 4.4510 -0.4160 C.ar 1 UNK 0.0001 13 C9 12.3150 3.4600 -0.7700 C.ar 1 UNK 0.0015 14 H 4.8240 3.6890 -0.1440 H 1 UNK 0.1732 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 14 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF02776_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0900 2 O 6.4670 5.5260 0.5100 O.2 1 UNK -0.2667 3 C1 6.7920 4.4540 0.0250 C.2 1 UNK 0.2822 4 N 5.8950 3.5090 -0.3180 N.am 1 UNK -0.2050 5 N1 9.1780 5.1110 0.1300 N.ar 1 UNK -0.2407 6 C2 8.2600 4.1770 -0.1980 C.ar 1 UNK 0.1361 7 C3 8.6600 2.9530 -0.7410 C.ar 1 UNK 0.0238 8 C4 10.0190 2.7020 -0.9370 C.ar 1 UNK 0.0032 9 C5 10.9480 3.6830 -0.5870 C.ar 1 UNK 0.0177 10 C6 10.4970 4.8930 -0.0490 C.ar 1 UNK 0.0814 11 C7 11.4190 5.8820 0.3050 C.ar 1 UNK 0.0191 12 C8 12.7860 5.6610 0.1210 C.ar 1 UNK 0.0015 13 C9 13.2340 4.4510 -0.4160 C.ar 1 UNK 0.0001 14 C10 12.3150 3.4600 -0.7700 C.ar 1 UNK 0.0015 15 H 3.9080 2.9610 -0.6010 H 1 UNK 0.0558 @BOND 1 1 15 1 2 1 4 1 3 2 3 2 4 3 4 am 5 3 6 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF02777_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2778 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2195 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2078 4 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2185 5 C1 1.1760 0.6040 -0.5700 C.3 1 UNK 0.2035 6 C2 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0262 7 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1279 8 H 4.8510 -0.9250 -0.4490 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 7 1 5 4 5 1 6 5 7 1 7 6 7 1 @MOLECULE FDBF02777_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2633 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.3201 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.1972 4 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2185 5 C1 1.1760 0.6040 -0.5700 C.3 1 UNK 0.2032 6 C2 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0019 7 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1244 8 H 1.0750 -2.8120 0.1360 H 1 UNK 0.0331 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 4 5 1 5 5 7 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF02777_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2259 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1505 3 O1 2.1810 2.2130 -0.8630 O.2 1 UNK -0.2633 4 C1 2.9470 1.5330 -0.1850 C.2 1 UNK 0.3201 5 N 2.5650 0.4790 0.6270 N.am 1 UNK -0.1972 6 C2 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0258 7 C3 1.1840 0.0660 0.7600 C.3 1 UNK 0.1220 8 H -0.5960 0.6370 1.9970 H 1 UNK 0.0679 @BOND 1 1 2 1 2 2 7 1 3 2 8 1 4 3 4 2 5 4 5 am 6 5 7 1 7 6 7 1 @MOLECULE FDBF02777_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2633 2 C 2.4760 -1.9230 0.2520 C.2 1 UNK 0.3201 3 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.1972 4 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2259 5 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1505 6 C2 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1220 7 C3 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0258 8 H 6.0270 -1.2910 -0.1800 H 1 UNK 0.0679 @BOND 1 1 2 2 2 2 3 am 3 3 6 1 4 4 5 1 5 5 6 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF02777_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2633 2 C 2.4760 -1.9230 0.2520 C.2 1 UNK 0.3201 3 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.1972 4 O1 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2185 5 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.2032 6 C2 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1244 7 C3 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0019 8 H 3.5830 0.9540 -1.7690 H 1 UNK 0.0331 @BOND 1 1 2 2 2 2 3 am 3 3 6 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF02777_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1220 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2259 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1505 4 C2 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0258 5 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2633 6 C3 3.7000 2.6750 -0.7880 C.2 1 UNK 0.3201 7 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.1972 8 H 4.9670 -1.1000 -0.6380 H 1 UNK 0.0679 @BOND 1 1 3 1 2 1 7 1 3 1 4 1 4 2 3 1 5 3 8 1 6 5 6 2 7 6 7 am @MOLECULE FDBF02777_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1279 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2185 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.2035 4 C2 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0262 5 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2778 6 C3 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2195 7 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2078 8 H 4.2730 3.4620 -0.2750 H 1 UNK 0.1269 @BOND 1 1 3 1 2 1 7 1 3 1 4 1 4 2 3 1 5 5 6 2 6 6 7 am 7 6 8 1 @MOLECULE FDBF02777_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 0.5630 -0.3470 C.3 1 UNK 0.1244 2 C1 3.8680 0.9470 -0.4630 C.3 1 UNK -0.0019 3 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2633 4 C2 0.6970 2.3460 0.0540 C.2 1 UNK 0.3201 5 N 1.5640 1.6660 -0.7900 N.am 1 UNK -0.1972 6 O1 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.2185 7 C3 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.2032 8 H 4.5270 0.2010 0.0050 H 1 UNK 0.0331 @BOND 1 1 7 1 2 1 5 1 3 1 2 1 4 2 8 1 5 3 4 2 6 4 5 am 7 6 7 1 @MOLECULE FDBF02777_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 0.5630 -0.3470 C.3 1 UNK 0.1220 2 C1 3.8680 0.9470 -0.4630 C.3 1 UNK 0.0258 3 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2633 4 C2 0.6970 2.3460 0.0540 C.2 1 UNK 0.3201 5 N 1.5640 1.6660 -0.7900 N.am 1 UNK -0.1972 6 O1 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.2259 7 C3 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.1505 8 H 0.9400 -1.0370 -1.0020 H 1 UNK 0.0679 @BOND 1 1 7 1 2 1 5 1 3 1 2 1 4 3 4 2 5 4 5 am 6 6 7 1 7 7 8 1 @MOLECULE FDBF02778_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0740 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0188 3 O 6.4670 5.5260 0.5100 O.2 1 UNK -0.2667 4 C2 6.7920 4.4540 0.0250 C.2 1 UNK 0.2822 5 N 5.8950 3.5090 -0.3180 N.am 1 UNK -0.2064 6 N1 9.1780 5.1110 0.1300 N.ar 1 UNK -0.2407 7 C3 8.2600 4.1770 -0.1980 C.ar 1 UNK 0.1361 8 C4 8.6600 2.9530 -0.7410 C.ar 1 UNK 0.0238 9 C5 10.0190 2.7020 -0.9370 C.ar 1 UNK 0.0032 10 C6 10.9480 3.6830 -0.5870 C.ar 1 UNK 0.0177 11 C7 10.4970 4.8930 -0.0490 C.ar 1 UNK 0.0814 12 C8 11.4190 5.8820 0.3050 C.ar 1 UNK 0.0191 13 C9 12.7860 5.6610 0.1210 C.ar 1 UNK 0.0015 14 C10 13.2340 4.4510 -0.4160 C.ar 1 UNK 0.0001 15 C11 12.3150 3.4600 -0.7700 C.ar 1 UNK 0.0015 16 H 3.9080 2.9610 -0.6010 H 1 UNK 0.0544 @BOND 1 1 16 1 2 1 5 1 3 1 2 1 4 3 4 2 5 4 5 am 6 4 7 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF02778_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.1110 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK -0.0029 3 O 6.4670 5.5260 0.5100 O.2 1 UNK -0.2667 4 C2 6.7920 4.4540 0.0250 C.2 1 UNK 0.2825 5 N 5.8950 3.5090 -0.3180 N.am 1 UNK -0.2007 6 N1 9.1780 5.1110 0.1300 N.ar 1 UNK -0.2407 7 C3 8.2600 4.1770 -0.1980 C.ar 1 UNK 0.1361 8 C4 8.6600 2.9530 -0.7410 C.ar 1 UNK 0.0238 9 C5 10.0190 2.7020 -0.9370 C.ar 1 UNK 0.0032 10 C6 10.9480 3.6830 -0.5870 C.ar 1 UNK 0.0177 11 C7 10.4970 4.8930 -0.0490 C.ar 1 UNK 0.0814 12 C8 11.4190 5.8820 0.3050 C.ar 1 UNK 0.0191 13 C9 12.7860 5.6610 0.1210 C.ar 1 UNK 0.0015 14 C10 13.2340 4.4510 -0.4160 C.ar 1 UNK 0.0001 15 C11 12.3150 3.4600 -0.7700 C.ar 1 UNK 0.0015 16 H 3.4560 4.4440 1.6950 H 1 UNK 0.0330 @BOND 1 1 5 1 2 1 2 1 3 2 16 1 4 3 4 2 5 4 5 am 6 4 7 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF02779_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2213 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1718 3 O1 2.1810 2.2130 -0.8630 O.2 1 UNK -0.2778 4 C1 2.9470 1.5330 -0.1850 C.2 1 UNK 0.2195 5 N 2.5650 0.4790 0.6270 N.am 1 UNK -0.2079 6 C2 -1.0200 0.5490 2.0430 C.3 1 UNK 0.0373 7 C3 1.1840 0.0660 0.7600 C.3 1 UNK 0.1253 8 C4 1.0960 -1.4470 1.0180 C.3 1 UNK 0.0261 9 H 4.0260 1.7410 -0.2210 H 1 UNK 0.1269 @BOND 1 1 2 1 2 2 7 1 3 2 6 1 4 3 4 2 5 4 9 1 6 4 5 am 7 5 7 1 8 7 8 1 @MOLECULE FDBF02779_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2213 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1715 3 O1 2.1810 2.2130 -0.8630 O.2 1 UNK -0.2633 4 C1 2.9470 1.5330 -0.1850 C.2 1 UNK 0.3201 5 N 2.5650 0.4790 0.6270 N.am 1 UNK -0.1972 6 C2 -1.0200 0.5490 2.0430 C.3 1 UNK 0.0373 7 C3 1.1840 0.0660 0.7600 C.3 1 UNK 0.1218 8 C4 1.0960 -1.4470 1.0180 C.3 1 UNK -0.0020 9 H 1.5860 -2.0320 0.2250 H 1 UNK 0.0331 @BOND 1 1 2 1 2 2 7 1 3 2 6 1 4 3 4 2 5 4 5 am 6 5 7 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF02779_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0084 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2217 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1676 4 C2 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0261 5 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2633 6 C3 2.4760 -1.9230 0.2520 C.2 1 UNK 0.3201 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.1969 8 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1257 9 H 7.3280 -0.9650 -0.0770 H 1 UNK 0.0339 @BOND 1 1 3 1 2 1 9 1 3 2 3 1 4 3 8 1 5 4 8 1 6 5 6 2 7 6 7 am 8 7 8 1 @MOLECULE FDBF02779_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0373 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2213 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1715 4 C2 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0020 5 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2633 6 C3 2.4760 -1.9230 0.2520 C.2 1 UNK 0.3201 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.1972 8 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1218 9 H 3.5830 0.9540 -1.7690 H 1 UNK 0.0331 @BOND 1 1 3 1 2 2 3 1 3 3 8 1 4 4 9 1 5 4 8 1 6 5 6 2 7 6 7 am 8 7 8 1 @MOLECULE FDBF02779_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0373 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2213 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1718 4 C2 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0261 5 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2778 6 C3 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2195 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2079 8 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1253 9 H 1.8880 -1.7490 1.1650 H 1 UNK 0.1269 @BOND 1 1 3 1 2 2 3 1 3 3 8 1 4 4 8 1 5 5 6 2 6 6 7 am 7 6 9 1 8 7 8 1 @MOLECULE FDBF02779_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2213 2 C 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1715 3 C1 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0020 4 C2 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0373 5 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1218 6 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2633 7 C4 3.7000 2.6750 -0.7880 C.2 1 UNK 0.3201 8 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.1972 9 H 1.5060 0.5430 -0.1850 H 1 UNK 0.0331 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 5 1 5 3 9 1 6 5 8 1 7 6 7 2 8 7 8 am @MOLECULE FDBF02779_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2217 2 C 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1676 3 C1 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0261 4 C2 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0084 5 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1257 6 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2633 7 C4 3.7000 2.6750 -0.7880 C.2 1 UNK 0.3201 8 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.1969 9 H 6.1350 -1.7020 -0.5610 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 5 1 5 4 9 1 6 5 8 1 7 6 7 2 8 7 8 am @MOLECULE FDBF02779_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2213 2 C 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1718 3 C1 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0261 4 C2 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0373 5 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1253 6 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2778 7 C4 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2195 8 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2079 9 H 4.2730 3.4620 -0.2750 H 1 UNK 0.1269 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 5 1 5 5 8 1 6 6 7 2 7 7 8 am 8 7 9 1 @MOLECULE FDBF02779_H_9 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0084 2 C1 6.8170 -2.7860 -0.9570 C.3 1 UNK 0.0261 3 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2217 4 C2 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1676 5 O1 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2633 6 C3 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.3201 7 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.1969 8 C4 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1257 9 H 6.3730 0.4230 -0.1480 H 1 UNK 0.0339 @BOND 1 1 9 1 2 1 4 1 3 2 8 1 4 3 4 1 5 4 8 1 6 5 6 2 7 6 7 am 8 7 8 1 @MOLECULE FDBF02780_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0085 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2216 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1694 4 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2733 5 C2 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2419 6 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2027 7 C3 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1475 8 C4 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0964 9 H 7.3280 -0.9650 -0.0770 H 1 UNK 0.0339 @BOND 1 1 3 1 2 1 9 1 3 2 3 1 4 3 7 1 5 4 5 2 6 5 6 am 7 5 8 1 8 6 7 1 @MOLECULE FDBF02780_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0370 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2217 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1679 4 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2733 5 C2 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2416 6 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2089 7 C3 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1040 8 C4 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0964 9 H 4.3610 -0.1150 -1.7120 H 1 UNK 0.0570 @BOND 1 1 3 1 2 2 3 1 3 3 7 1 4 4 5 2 5 5 6 am 6 5 8 1 7 6 7 1 8 7 9 1 @MOLECULE FDBF02780_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0374 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2212 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1736 4 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2737 5 C2 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2372 6 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2030 7 C3 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1478 8 C4 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0609 9 H 1.0550 -2.5460 1.7960 H 1 UNK 0.0410 @BOND 1 1 3 1 2 2 3 1 3 3 7 1 4 4 5 2 5 5 6 am 6 5 8 1 7 6 7 1 8 8 9 1 @MOLECULE FDBF02780_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0374 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2212 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1736 4 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2737 5 C2 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2372 6 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2030 7 C3 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1478 8 C4 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0609 9 H 1.1440 -0.7200 1.5070 H 1 UNK 0.0410 @BOND 1 1 3 1 2 2 3 1 3 3 7 1 4 4 5 2 5 5 6 am 6 5 8 1 7 6 7 1 8 8 9 1 @MOLECULE FDBF02780_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0609 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2212 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1736 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2737 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2372 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2030 7 C3 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0374 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1478 9 H 5.5530 3.5660 -0.2620 H 1 UNK 0.0410 @BOND 1 1 5 1 2 1 9 1 3 2 3 1 4 3 8 1 5 3 7 1 6 4 5 2 7 5 6 am 8 6 8 1 @MOLECULE FDBF02780_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0964 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2216 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1694 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2733 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2419 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2027 7 C3 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0085 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1475 9 H 6.1350 -1.7020 -0.5610 H 1 UNK 0.0339 @BOND 1 1 5 1 2 2 3 1 3 3 8 1 4 3 7 1 5 4 5 2 6 5 6 am 7 6 8 1 8 7 9 1 @MOLECULE FDBF02780_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0964 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2217 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1679 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2733 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2416 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2089 7 C3 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0370 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1040 9 H 2.6140 -0.0640 -0.5420 H 1 UNK 0.0570 @BOND 1 1 5 1 2 2 3 1 3 3 8 1 4 3 7 1 5 4 5 2 6 5 6 am 7 6 8 1 8 8 9 1 @MOLECULE FDBF02780_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0609 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0374 3 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2737 4 C2 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2372 5 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2030 6 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2212 7 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1736 8 C4 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1478 9 H 1.9020 -4.2130 -1.5150 H 1 UNK 0.0410 @BOND 1 1 9 1 2 1 4 1 3 2 7 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02781_H_10 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0380 3.4550 -0.6780 C.3 1 UNK 0.0609 2 C1 2.3850 0.5630 -0.3470 C.3 1 UNK 0.1282 3 C2 3.8680 0.9470 -0.4630 C.3 1 UNK 0.0262 4 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2737 5 C3 0.6970 2.3460 0.0540 C.2 1 UNK 0.2371 6 N 1.5640 1.6660 -0.7900 N.am 1 UNK -0.2048 7 O1 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.2185 8 C4 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.2036 9 H -1.0360 3.6470 -0.2570 H 1 UNK 0.0410 @BOND 1 1 9 1 2 1 5 1 3 2 8 1 4 2 6 1 5 2 3 1 6 4 5 2 7 5 6 am 8 7 8 1 @MOLECULE FDBF02781_H_11 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0380 3.4550 -0.6780 C.3 1 UNK 0.0964 2 C1 2.3850 0.5630 -0.3470 C.3 1 UNK 0.1216 3 C2 3.8680 0.9470 -0.4630 C.3 1 UNK 0.0258 4 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2733 5 C3 0.6970 2.3460 0.0540 C.2 1 UNK 0.2419 6 N 1.5640 1.6660 -0.7900 N.am 1 UNK -0.2049 7 O1 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.2259 8 C4 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.1505 9 H 0.9400 -1.0370 -1.0020 H 1 UNK 0.0679 @BOND 1 1 5 1 2 2 8 1 3 2 6 1 4 2 3 1 5 4 5 2 6 5 6 am 7 7 8 1 8 8 9 1 @MOLECULE FDBF02781_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0019 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0964 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2733 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2419 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2048 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2185 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.2032 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1240 9 H 1.0750 -2.8120 0.1360 H 1 UNK 0.0331 @BOND 1 1 8 1 2 1 9 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02781_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0262 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0609 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2737 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2371 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2048 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2185 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.2036 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1282 9 H 5.8910 -0.2460 -0.0840 H 1 UNK 0.0410 @BOND 1 1 8 1 2 2 4 1 3 2 9 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02781_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0258 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0964 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2733 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2419 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2049 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2259 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1505 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1216 9 H 0.0950 0.7680 -0.4510 H 1 UNK 0.0679 @BOND 1 1 8 1 2 2 4 1 3 3 4 2 4 4 5 am 5 5 8 1 6 6 7 1 7 7 8 1 8 7 9 1 @MOLECULE FDBF02781_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2259 2 C 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1505 3 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2733 4 C1 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2419 5 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2049 6 C2 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0258 7 C3 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1216 8 C4 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0964 9 H 6.0270 -1.2910 -0.1800 H 1 UNK 0.0679 @BOND 1 1 2 1 2 2 7 1 3 2 9 1 4 3 4 2 5 4 5 am 6 4 8 1 7 5 7 1 8 6 7 1 @MOLECULE FDBF02781_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2185 2 C 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.2032 3 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2733 4 C1 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2419 5 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2048 6 C2 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0019 7 C3 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1240 8 C4 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0964 9 H 3.5830 0.9540 -1.7690 H 1 UNK 0.0331 @BOND 1 1 2 1 2 2 7 1 3 3 4 2 4 4 5 am 5 4 8 1 6 5 7 1 7 6 9 1 8 6 7 1 @MOLECULE FDBF02781_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0609 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2185 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.2036 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2737 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2371 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2048 7 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1282 8 C4 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0262 9 H 5.5530 3.5660 -0.2620 H 1 UNK 0.0410 @BOND 1 1 5 1 2 1 9 1 3 2 3 1 4 3 7 1 5 4 5 2 6 5 6 am 7 6 7 1 8 7 8 1 @MOLECULE FDBF02781_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0964 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2259 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1505 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2733 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2419 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2049 7 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1216 8 C4 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0258 9 H 4.9670 -1.1000 -0.6380 H 1 UNK 0.0679 @BOND 1 1 5 1 2 2 3 1 3 3 7 1 4 3 9 1 5 4 5 2 6 5 6 am 7 6 7 1 8 7 8 1 @MOLECULE FDBF02781_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0964 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2185 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.2032 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2733 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2419 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2048 7 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1240 8 C4 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0019 9 H 1.5060 0.5430 -0.1850 H 1 UNK 0.0331 @BOND 1 1 5 1 2 2 3 1 3 3 7 1 4 4 5 2 5 5 6 am 6 6 7 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF02781_H_9 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0609 2 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2737 3 C1 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2371 4 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2048 5 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2185 6 C2 5.6970 -1.4030 0.8530 C.3 1 UNK 0.2036 7 C3 6.8170 -2.7860 -0.9570 C.3 1 UNK 0.0262 8 C4 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1282 9 H 1.9020 -4.2130 -1.5150 H 1 UNK 0.0410 @BOND 1 1 9 1 2 1 3 1 3 2 3 2 4 3 4 am 5 4 8 1 6 5 6 1 7 6 8 1 8 7 8 1 @MOLECULE FDBF02783_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0562 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0050 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2737 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2370 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2030 6 O1 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2212 7 C3 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1736 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1478 9 C5 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0374 10 H 5.5530 3.5660 -0.2620 H 1 UNK 0.0408 @BOND 1 1 4 1 2 1 10 1 3 1 2 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF02783_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0823 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK -0.0167 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2734 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2411 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2027 6 O1 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2212 7 C3 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1736 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1478 9 C5 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0374 10 H 3.4560 4.4440 1.6950 H 1 UNK 0.0317 @BOND 1 1 4 1 2 1 2 1 3 2 10 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF02783_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0868 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0101 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2734 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2411 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2089 6 O1 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2217 7 C3 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1679 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1040 9 C5 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0370 10 H 2.6140 -0.0640 -0.5420 H 1 UNK 0.0570 @BOND 1 1 4 1 2 1 2 1 3 3 4 2 4 4 5 am 5 5 8 1 6 6 7 1 7 7 8 1 8 7 9 1 9 8 10 1 @MOLECULE FDBF02783_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0868 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0101 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2733 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2414 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2027 6 O1 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2216 7 C3 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1694 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1475 9 C5 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0085 10 H 6.1350 -1.7020 -0.5610 H 1 UNK 0.0339 @BOND 1 1 4 1 2 1 2 1 3 3 4 2 4 4 5 am 5 5 8 1 6 6 7 1 7 7 8 1 8 7 9 1 9 9 10 1 @MOLECULE FDBF02784_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0167 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0823 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2734 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2411 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2045 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2185 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.2036 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1282 9 C5 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0262 10 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 10 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02784_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0050 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0562 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2737 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2369 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2048 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2185 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.2036 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1282 9 C5 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0262 10 H 5.8910 -0.2460 -0.0840 H 1 UNK 0.0408 @BOND 1 1 2 1 2 2 4 1 3 2 10 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02784_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0101 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0868 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2733 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2414 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2049 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2259 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1505 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1216 9 C5 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0258 10 H 0.0950 0.7680 -0.4510 H 1 UNK 0.0679 @BOND 1 1 2 1 2 2 4 1 3 3 4 2 4 4 5 am 5 5 8 1 6 6 7 1 7 7 8 1 8 7 10 1 9 8 9 1 @MOLECULE FDBF02784_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0101 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0868 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2733 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2414 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2048 6 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2185 7 C3 1.1760 0.6040 -0.5700 C.3 1 UNK 0.2032 8 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1240 9 C5 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0019 10 H 1.0750 -2.8120 0.1360 H 1 UNK 0.0331 @BOND 1 1 2 1 2 2 4 1 3 3 4 2 4 4 5 am 5 5 8 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 @MOLECULE FDBF02784_H_5 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0562 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0050 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2737 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2369 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2048 6 O1 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2185 7 C3 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.2036 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1282 9 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0262 10 H 5.5530 3.5660 -0.2620 H 1 UNK 0.0408 @BOND 1 1 4 1 2 1 10 1 3 1 2 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02784_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0868 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0101 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2733 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2414 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2049 6 O1 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2259 7 C3 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1505 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1216 9 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0258 10 H 4.9670 -1.1000 -0.6380 H 1 UNK 0.0679 @BOND 1 1 4 1 2 1 2 1 3 3 4 2 4 4 5 am 5 5 8 1 6 6 7 1 7 7 8 1 8 7 10 1 9 8 9 1 @MOLECULE FDBF02784_H_7 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0868 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0101 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2733 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2414 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2048 6 O1 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2185 7 C3 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.2032 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1240 9 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0019 10 H 1.5060 0.5430 -0.1850 H 1 UNK 0.0331 @BOND 1 1 4 1 2 1 2 1 3 3 4 2 4 4 5 am 5 5 8 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 @MOLECULE FDBF02784_H_8 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4230 3.7220 -0.0940 C.3 1 UNK -0.0167 2 C1 -0.0380 3.4550 -0.6780 C.3 1 UNK 0.0823 3 C2 2.3850 0.5630 -0.3470 C.3 1 UNK 0.1282 4 C3 3.8680 0.9470 -0.4630 C.3 1 UNK 0.0262 5 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2734 6 C4 0.6970 2.3460 0.0540 C.2 1 UNK 0.2411 7 N 1.5640 1.6660 -0.7900 N.am 1 UNK -0.2045 8 O1 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.2185 9 C5 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.2036 10 H -2.0500 2.8180 -0.1220 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 10 1 3 2 6 1 4 3 9 1 5 3 7 1 6 3 4 1 7 5 6 2 8 6 7 am 9 8 9 1 @MOLECULE FDBF02784_H_9 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4230 3.7220 -0.0940 C.3 1 UNK 0.0101 2 C1 -0.0380 3.4550 -0.6780 C.3 1 UNK 0.0868 3 C2 2.3850 0.5630 -0.3470 C.3 1 UNK 0.1216 4 C3 3.8680 0.9470 -0.4630 C.3 1 UNK 0.0258 5 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2733 6 C4 0.6970 2.3460 0.0540 C.2 1 UNK 0.2414 7 N 1.5640 1.6660 -0.7900 N.am 1 UNK -0.2049 8 O1 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.2259 9 C5 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.1505 10 H 0.9400 -1.0370 -1.0020 H 1 UNK 0.0679 @BOND 1 1 2 1 2 2 6 1 3 3 9 1 4 3 7 1 5 3 4 1 6 5 6 2 7 6 7 am 8 8 9 1 9 9 10 1 @MOLECULE FDBF02785_H_10 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.1690 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0048 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2715 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2609 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2040 6 O1 6.4670 5.5260 0.5100 O.2 1 UNK -0.2633 7 C3 6.7920 4.4540 0.0250 C.2 1 UNK 0.3205 8 N1 5.8950 3.5090 -0.3180 N.am 1 UNK -0.1904 9 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1153 10 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0252 11 H 3.4560 4.4440 1.6950 H 1 UNK 0.0335 @BOND 1 1 4 1 2 1 8 1 3 1 2 1 4 2 11 1 5 3 4 2 6 4 5 am 7 5 9 1 8 6 7 2 9 7 8 am 10 9 10 1 @MOLECULE FDBF02785_H_11 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.1725 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0334 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2715 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2612 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2040 6 O1 6.4670 5.5260 0.5100 O.2 1 UNK -0.2777 7 C3 6.7920 4.4540 0.0250 C.2 1 UNK 0.2199 8 N1 5.8950 3.5090 -0.3180 N.am 1 UNK -0.2011 9 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1153 10 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0252 11 H 7.8610 4.2530 -0.1370 H 1 UNK 0.1269 @BOND 1 1 4 1 2 1 8 1 3 1 2 1 4 3 4 2 5 4 5 am 6 5 9 1 7 6 7 2 8 7 8 am 9 7 11 1 10 9 10 1 @MOLECULE FDBF02785_H_12 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.1732 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0334 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2715 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2609 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2100 6 O1 6.4670 5.5260 0.5100 O.2 1 UNK -0.2633 7 C3 6.7920 4.4540 0.0250 C.2 1 UNK 0.3205 8 N1 5.8950 3.5090 -0.3180 N.am 1 UNK -0.1901 9 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.0737 10 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0188 11 H 4.1250 -0.4810 -1.4460 H 1 UNK 0.0544 @BOND 1 1 4 1 2 1 8 1 3 1 2 1 4 3 4 2 5 4 5 am 6 5 9 1 7 6 7 2 8 7 8 am 9 9 11 1 10 9 10 1 @MOLECULE FDBF02785_H_13 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.1732 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0334 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2715 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2612 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2043 6 O1 6.4670 5.5260 0.5100 O.2 1 UNK -0.2633 7 C3 6.7920 4.4540 0.0250 C.2 1 UNK 0.3205 8 N1 5.8950 3.5090 -0.3180 N.am 1 UNK -0.1901 9 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1107 10 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0029 11 H 1.5060 0.5430 -0.1850 H 1 UNK 0.0330 @BOND 1 1 4 1 2 1 8 1 3 1 2 1 4 3 4 2 5 4 5 am 6 5 9 1 7 6 7 2 8 7 8 am 9 9 10 1 10 10 11 1 @MOLECULE FDBF02785_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2199 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.2011 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2777 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2612 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2040 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1725 8 C3 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0334 9 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 10 C5 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1153 11 H 5.4640 -17.9510 -0.2090 H 1 UNK 0.1269 @BOND 1 1 3 2 2 1 11 1 3 1 2 am 4 2 7 1 5 4 6 am 6 4 7 1 7 4 5 2 8 6 10 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF02785_H_2 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3205 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1904 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2609 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2040 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1690 8 C3 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0048 9 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 10 C5 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1153 11 H 9.8760 -15.5820 0.7160 H 1 UNK 0.0335 @BOND 1 1 3 2 2 1 2 am 3 2 7 1 4 4 6 am 5 4 7 1 6 4 5 2 7 6 10 1 8 7 8 1 9 8 11 1 10 9 10 1 @MOLECULE FDBF02785_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3205 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1901 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2612 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2043 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1732 8 C3 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0334 9 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0029 10 C5 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1107 11 H 14.3110 -17.7730 -0.3280 H 1 UNK 0.0330 @BOND 1 1 3 2 2 1 2 am 3 2 7 1 4 4 6 am 5 4 7 1 6 4 5 2 7 6 10 1 8 7 8 1 9 9 10 1 10 9 11 1 @MOLECULE FDBF02785_H_4 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3205 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1901 3 O 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 4 C1 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2609 5 O1 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 6 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2100 7 C2 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1732 8 C3 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0334 9 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0188 10 C5 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0737 11 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0544 @BOND 1 1 3 2 2 1 2 am 3 2 7 1 4 4 6 am 5 4 7 1 6 4 5 2 7 6 10 1 8 7 8 1 9 9 10 1 10 10 11 1 @MOLECULE FDBF02785_H_5 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.2199 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.2011 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1725 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0334 5 C3 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2612 6 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 7 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2040 8 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1153 9 C5 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 10 H 5.4640 -17.9510 -0.2090 H 1 UNK 0.1269 11 O1 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2777 @BOND 1 1 11 2 2 1 10 1 3 1 2 am 4 2 3 1 5 3 5 1 6 3 4 1 7 5 7 am 8 5 6 2 9 7 8 1 10 8 9 1 @MOLECULE FDBF02785_H_6 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3205 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1904 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1690 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0048 5 H 9.8760 -15.5820 0.7160 H 1 UNK 0.0335 6 C3 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2609 7 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 8 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2040 9 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1153 10 C5 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 11 O1 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 @BOND 1 1 11 2 2 1 2 am 3 2 3 1 4 3 6 1 5 3 4 1 6 4 5 1 7 6 8 am 8 6 7 2 9 8 9 1 10 9 10 1 @MOLECULE FDBF02785_H_7 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3760 -17.3530 -0.3510 C.2 1 UNK 0.3205 2 N 7.5720 -17.9400 -0.1440 N.am 1 UNK -0.1901 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.1732 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0334 5 C3 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2612 6 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2715 7 N1 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2043 8 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1107 9 C5 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0029 10 H 14.3110 -17.7730 -0.3280 H 1 UNK 0.0330 11 O1 6.2670 -16.1860 -0.6920 O.2 1 UNK -0.2633 @BOND 1 1 11 2 2 1 2 am 3 2 3 1 4 3 5 1 5 3 4 1 6 5 7 am 7 5 6 2 8 7 8 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF02785_H_8 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0048 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1690 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2040 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1153 7 C4 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0252 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2633 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.3205 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1904 11 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0335 @BOND 1 1 2 1 2 1 11 1 3 2 4 1 4 2 10 1 5 3 4 2 6 4 5 am 7 5 6 1 8 6 7 1 9 8 9 2 10 9 10 am @MOLECULE FDBF02785_H_9 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1732 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2100 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0737 7 C4 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0188 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2633 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.3205 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1901 11 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0544 @BOND 1 1 2 1 2 2 4 1 3 2 10 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 11 1 8 6 7 1 9 8 9 2 10 9 10 am @MOLECULE FDBF02786_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2217 2 C 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1676 3 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2733 4 C1 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2414 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2046 6 C2 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0084 7 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1253 8 C4 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0868 9 C5 4.1950 3.6750 1.4230 C.3 1 UNK 0.0101 10 C6 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0261 11 H 6.1350 -1.7020 -0.5610 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 7 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 8 1 7 5 7 1 8 6 11 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF02786_H_2 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2213 2 C 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1718 3 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2737 4 C1 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2369 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2049 6 C2 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0373 7 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1256 8 C4 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0562 9 C5 4.1950 3.6750 1.4230 C.3 1 UNK 0.0050 10 C6 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0261 11 H 5.5530 3.5660 -0.2620 H 1 UNK 0.0408 @BOND 1 1 2 1 2 2 7 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 8 1 7 5 7 1 8 7 10 1 9 8 11 1 10 8 9 1 @MOLECULE FDBF02786_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2213 2 C 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1718 3 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2734 4 C1 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2411 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2046 6 C2 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0373 7 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1256 8 C4 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0823 9 C5 4.1950 3.6750 1.4230 C.3 1 UNK -0.0167 10 C6 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0261 11 H 3.4560 4.4440 1.6950 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 7 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 8 1 7 5 7 1 8 7 10 1 9 8 9 1 10 9 11 1 @MOLECULE FDBF02786_H_4 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2213 2 C 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1715 3 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2733 4 C1 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2414 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2049 6 C2 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0373 7 C3 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1213 8 C4 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0868 9 C5 4.1950 3.6750 1.4230 C.3 1 UNK 0.0101 10 C6 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0020 11 H 1.5060 0.5430 -0.1850 H 1 UNK 0.0331 @BOND 1 1 2 1 2 2 7 1 3 2 6 1 4 3 4 2 5 4 5 am 6 4 8 1 7 5 7 1 8 7 10 1 9 8 9 1 10 10 11 1 @MOLECULE FDBF02787_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1530 0.9770 -1.5630 O.2 1 UNK -0.2684 2 C 0.1940 0.0830 -0.7950 C.2 1 UNK 0.2643 3 N -0.6580 -0.8830 -0.2720 N.am 1 UNK -0.1998 4 Cl 4.0990 -2.9550 0.6030 Cl 1 UNK -0.0808 5 C1 3.4700 -1.3840 0.2590 C.ar 1 UNK 0.0745 6 C2 2.1330 -1.2690 -0.1200 C.ar 1 UNK 0.0167 7 C3 1.6210 -0.0170 -0.3950 C.ar 1 UNK 0.0482 8 C4 2.3900 1.1250 -0.3070 C.ar 1 UNK -0.0392 9 C5 3.7280 1.0110 0.0710 C.ar 1 UNK 0.0107 10 C6 4.2680 -0.2430 0.3540 C.ar 1 UNK 0.0990 11 N1 5.6260 -0.3270 0.7360 N.pl3 1 UNK -0.1272 12 C7 -2.0600 -0.9340 -0.5850 C.3 1 UNK 0.1388 13 H 1.9790 2.1220 -0.5260 H 1 UNK 0.0632 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 12 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 1 @MOLECULE FDBF02787_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1530 0.9770 -1.5630 O.2 1 UNK -0.2684 2 C 0.1940 0.0830 -0.7950 C.2 1 UNK 0.2645 3 N -0.6580 -0.8830 -0.2720 N.am 1 UNK -0.2063 4 Cl 4.0990 -2.9550 0.6030 Cl 1 UNK -0.0808 5 C1 3.4700 -1.3840 0.2590 C.ar 1 UNK 0.0745 6 C2 2.1330 -1.2690 -0.1200 C.ar 1 UNK 0.0173 7 C3 1.6210 -0.0170 -0.3950 C.ar 1 UNK 0.0560 8 C4 2.3900 1.1250 -0.3070 C.ar 1 UNK 0.0060 9 C5 3.7280 1.0110 0.0710 C.ar 1 UNK 0.0191 10 C6 4.2680 -0.2430 0.3540 C.ar 1 UNK 0.0996 11 N1 5.6260 -0.3270 0.7360 N.pl3 1 UNK -0.1272 12 C7 -2.0600 -0.9340 -0.5850 C.3 1 UNK 0.0899 13 H -2.6490 -0.3390 0.1280 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 12 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 12 13 1 @MOLECULE FDBF02788_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1530 0.9770 -1.5630 O.2 1 UNK -0.2684 2 C 0.1940 0.0830 -0.7950 C.2 1 UNK 0.2642 3 N -0.6580 -0.8830 -0.2720 N.am 1 UNK -0.2017 4 Cl 4.0990 -2.9550 0.6030 Cl 1 UNK -0.0808 5 C1 3.4700 -1.3840 0.2590 C.ar 1 UNK 0.0745 6 C2 2.1330 -1.2690 -0.1200 C.ar 1 UNK 0.0167 7 C3 1.6210 -0.0170 -0.3950 C.ar 1 UNK 0.0482 8 C4 2.3900 1.1250 -0.3070 C.ar 1 UNK -0.0392 9 C5 3.7280 1.0110 0.0710 C.ar 1 UNK 0.0107 10 C6 4.2680 -0.2430 0.3540 C.ar 1 UNK 0.0990 11 N1 5.6260 -0.3270 0.7360 N.pl3 1 UNK -0.1272 12 C7 -2.0600 -0.9340 -0.5850 C.3 1 UNK 0.1155 13 C8 -2.8750 -0.1110 0.4010 C.3 1 UNK 0.0253 14 H 1.9790 2.1220 -0.5260 H 1 UNK 0.0632 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 12 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 14 1 11 8 9 ar 12 9 10 ar 13 10 11 1 14 12 13 1 @MOLECULE FDBF02788_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1530 0.9770 -1.5630 O.2 1 UNK -0.2684 2 C 0.1940 0.0830 -0.7950 C.2 1 UNK 0.2648 3 N -0.6580 -0.8830 -0.2720 N.am 1 UNK -0.2020 4 Cl 4.0990 -2.9550 0.6030 Cl 1 UNK -0.0808 5 C1 3.4700 -1.3840 0.2590 C.ar 1 UNK 0.0745 6 C2 2.1330 -1.2690 -0.1200 C.ar 1 UNK 0.0173 7 C3 1.6210 -0.0170 -0.3950 C.ar 1 UNK 0.0560 8 C4 2.3900 1.1250 -0.3070 C.ar 1 UNK 0.0060 9 C5 3.7280 1.0110 0.0710 C.ar 1 UNK 0.0191 10 C6 4.2680 -0.2430 0.3540 C.ar 1 UNK 0.0996 11 N1 5.6260 -0.3270 0.7360 N.pl3 1 UNK -0.1272 12 C7 -2.0600 -0.9340 -0.5850 C.3 1 UNK 0.1110 13 C8 -2.8750 -0.1110 0.4010 C.3 1 UNK -0.0029 14 H -3.9420 -0.1420 0.1350 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 12 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 12 13 1 14 13 14 1 @MOLECULE FDBF02789_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0790 0.1570 -0.4890 C.3 1 UNK 0.1199 2 F 3.2030 1.2780 0.1760 F 1 UNK -0.1980 3 C1 2.2500 0.4680 -0.3530 C.3 1 UNK 0.3404 4 O 0.9770 0.9480 0.0480 O.3 1 UNK -0.3275 5 H 0.0400 -0.8820 -0.1480 H 1 UNK 0.0651 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF02789_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0790 0.1570 -0.4890 C.3 1 UNK 0.1199 2 F 3.2030 1.2780 0.1760 F 1 UNK -0.1980 3 C1 2.2500 0.4680 -0.3530 C.3 1 UNK 0.3404 4 O 0.9770 0.9480 0.0480 O.3 1 UNK -0.3275 5 H -1.0350 0.5980 -0.1710 H 1 UNK 0.0651 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF02790_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0790 0.1570 -0.4890 C.3 1 UNK 0.1681 2 F 1.2850 -1.7730 -0.3890 F 1 UNK -0.1701 3 C1 0.0860 -1.2740 -0.0200 C.3 1 UNK 0.4019 4 F1 0.0140 -1.3470 1.3280 F 1 UNK -0.1701 5 F2 -0.8710 -2.0800 -0.5270 F 1 UNK -0.1701 6 F3 -2.4370 0.0880 -0.5850 F 1 UNK -0.1701 7 C2 -1.3950 0.7640 -0.0510 C.3 1 UNK 0.4019 8 F4 -1.5030 2.0540 -0.4320 F 1 UNK -0.1701 9 F5 -1.5300 0.7170 1.2920 F 1 UNK -0.1701 10 H 0.7360 0.7680 -0.0740 H 1 UNK 0.0485 @BOND 1 1 10 1 2 1 7 1 3 1 3 1 4 2 3 1 5 3 5 1 6 3 4 1 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF02791_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0790 0.1570 -0.4890 C.3 1 UNK 0.1915 2 F 1.2850 -1.7730 -0.3890 F 1 UNK -0.1678 3 C1 0.0860 -1.2740 -0.0200 C.3 1 UNK 0.4185 4 F1 0.0140 -1.3470 1.3280 F 1 UNK -0.1678 5 F2 -0.8710 -2.0800 -0.5270 F 1 UNK -0.1678 6 F3 3.2030 1.2780 0.1760 F 1 UNK -0.1980 7 C2 2.2500 0.4680 -0.3530 C.3 1 UNK 0.3406 8 O 0.9770 0.9480 0.0480 O.3 1 UNK -0.3209 9 H -1.0350 0.5980 -0.1710 H 1 UNK 0.0717 @BOND 1 1 9 1 2 1 3 1 3 1 8 1 4 2 3 1 5 3 5 1 6 3 4 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02791_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0790 0.1570 -0.4890 C.3 1 UNK 0.1915 2 F -2.4370 0.0880 -0.5850 F 1 UNK -0.1678 3 C1 -1.3950 0.7640 -0.0510 C.3 1 UNK 0.4185 4 F1 -1.5030 2.0540 -0.4320 F 1 UNK -0.1678 5 F2 -1.5300 0.7170 1.2920 F 1 UNK -0.1678 6 F3 3.2030 1.2780 0.1760 F 1 UNK -0.1980 7 C2 2.2500 0.4680 -0.3530 C.3 1 UNK 0.3406 8 O 0.9770 0.9480 0.0480 O.3 1 UNK -0.3209 9 H 0.0400 -0.8820 -0.1480 H 1 UNK 0.0717 @BOND 1 1 9 1 2 1 3 1 3 1 8 1 4 2 3 1 5 3 4 1 6 3 5 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02792_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0790 0.1570 -0.4890 C.3 1 UNK 0.3022 2 F 1.2850 -1.7730 -0.3890 F 1 UNK -0.1672 3 C1 0.0860 -1.2740 -0.0200 C.3 1 UNK 0.4303 4 F1 0.0140 -1.3470 1.3280 F 1 UNK -0.1672 5 F2 -0.8710 -2.0800 -0.5270 F 1 UNK -0.1672 6 F3 -2.4370 0.0880 -0.5850 F 1 UNK -0.1672 7 C2 -1.3950 0.7640 -0.0510 C.3 1 UNK 0.4303 8 F4 -1.5030 2.0540 -0.4320 F 1 UNK -0.1672 9 F5 -1.5300 0.7170 1.2920 F 1 UNK -0.1672 10 O 0.9770 0.9480 0.0480 O.3 1 UNK -0.3707 11 H 1.9640 0.5760 -0.2630 H 1 UNK 0.2109 @BOND 1 1 7 1 2 1 3 1 3 1 10 1 4 2 3 1 5 3 5 1 6 3 4 1 7 6 7 1 8 7 8 1 9 7 9 1 10 10 11 1 @MOLECULE FDBF02792_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4370 1.6490 -0.2050 O.3 1 UNK -0.2249 2 C 0.6240 0.3810 0.4190 C.3 1 UNK 0.1638 3 F -2.0590 1.3710 0.0600 F 1 UNK -0.2314 4 C1 -1.9360 0.1450 0.6490 C.3 1 UNK 0.2281 5 O1 -0.7250 -0.7350 -1.2440 O.3 1 UNK -0.2177 6 C2 -0.6260 -0.4780 0.1570 C.3 1 UNK 0.2132 7 H 1.5490 -0.0880 0.0540 H 1 UNK 0.0689 @BOND 1 1 2 1 2 2 7 1 3 2 6 1 4 3 4 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF02792_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4370 1.6490 -0.2050 O.3 1 UNK -0.2175 2 C 0.6240 0.3810 0.4190 C.3 1 UNK 0.2173 3 F -2.0590 1.3710 0.0600 F 1 UNK -0.2390 4 C1 -1.9360 0.1450 0.6490 C.3 1 UNK 0.1726 5 O1 -0.7250 -0.7350 -1.2440 O.3 1 UNK -0.2177 6 C2 -0.6260 -0.4780 0.1570 C.3 1 UNK 0.2130 7 H -2.8180 -0.4720 0.4210 H 1 UNK 0.0714 @BOND 1 1 2 1 2 2 6 1 3 3 4 1 4 4 6 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF02793_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1090 -0.0990 0.5880 C.3 1 UNK 0.1530 2 O -0.8010 -0.9890 -0.0450 O.3 1 UNK -0.2229 3 Br 5.9620 -1.7390 -0.4780 Br 1 UNK -0.0490 4 C1 4.1700 -1.2380 -0.1510 C.ar 1 UNK 0.0345 5 C2 3.8330 -0.5860 1.0350 C.ar 1 UNK 0.0064 6 C3 2.5100 -0.2160 1.2760 C.ar 1 UNK -0.0016 7 C4 1.5470 -0.5030 0.3260 C.ar 1 UNK 0.0038 8 C5 1.8600 -1.1490 -0.8560 C.ar 1 UNK -0.0016 9 C6 3.1830 -1.5200 -1.0970 C.ar 1 UNK 0.0064 10 H -0.1050 0.9390 0.2930 H 1 UNK 0.0710 @BOND 1 1 2 1 2 1 10 1 3 1 7 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02793_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1090 -0.0990 0.5880 C.3 1 UNK 0.1636 2 O -0.8010 -0.9890 -0.0450 O.3 1 UNK -0.3772 3 Br 5.9620 -1.7390 -0.4780 Br 1 UNK -0.0490 4 C1 4.1700 -1.2380 -0.1510 C.ar 1 UNK 0.0345 5 C2 3.8330 -0.5860 1.0350 C.ar 1 UNK 0.0065 6 C3 2.5100 -0.2160 1.2760 C.ar 1 UNK -0.0014 7 C4 1.5470 -0.5030 0.3260 C.ar 1 UNK 0.0070 8 C5 1.8600 -1.1490 -0.8560 C.ar 1 UNK -0.0014 9 C6 3.1830 -1.5200 -1.0970 C.ar 1 UNK 0.0065 10 H -1.8420 -0.7650 0.2310 H 1 UNK 0.2109 @BOND 1 1 2 1 2 1 7 1 3 2 10 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02794_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1460 -0.6990 0.3110 C.3 1 UNK 0.1173 2 C1 0.1090 -0.0990 0.5880 C.3 1 UNK 0.1681 3 O -0.8010 -0.9890 -0.0450 O.3 1 UNK -0.3535 4 Br 5.9620 -1.7390 -0.4780 Br 1 UNK -0.0490 5 C2 4.1700 -1.2380 -0.1510 C.ar 1 UNK 0.0345 6 C3 3.8330 -0.5860 1.0350 C.ar 1 UNK 0.0065 7 C4 2.5100 -0.2160 1.2760 C.ar 1 UNK -0.0013 8 C5 1.5470 -0.5030 0.3260 C.ar 1 UNK 0.0073 9 C6 1.8600 -1.1490 -0.8560 C.ar 1 UNK -0.0013 10 C7 3.1830 -1.5200 -1.0970 C.ar 1 UNK 0.0065 11 H -2.8090 -1.4120 -0.2020 H 1 UNK 0.0650 @BOND 1 1 11 1 2 1 3 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02794_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1460 -0.6990 0.3110 C.3 1 UNK 0.1740 2 C1 0.1090 -0.0990 0.5880 C.3 1 UNK 0.1161 3 O -0.8010 -0.9890 -0.0450 O.3 1 UNK -0.3533 4 Br 5.9620 -1.7390 -0.4780 Br 1 UNK -0.0490 5 C2 4.1700 -1.2380 -0.1510 C.ar 1 UNK 0.0345 6 C3 3.8330 -0.5860 1.0350 C.ar 1 UNK 0.0064 7 C4 2.5100 -0.2160 1.2760 C.ar 1 UNK -0.0018 8 C5 1.5470 -0.5030 0.3260 C.ar 1 UNK 0.0006 9 C6 1.8600 -1.1490 -0.8560 C.ar 1 UNK -0.0018 10 C7 3.1830 -1.5200 -1.0970 C.ar 1 UNK 0.0064 11 H -0.1050 0.9390 0.2930 H 1 UNK 0.0676 @BOND 1 1 3 1 2 2 3 1 3 2 11 1 4 2 8 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02795_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.3930 0.9900 0.9900 O.2 1 UNK -0.2730 2 C 9.3790 0.3600 0.6900 C.2 1 UNK 0.2459 3 N 8.1940 0.9700 0.3280 N.am 1 UNK -0.1794 4 C1 7.0510 0.2690 -0.0960 C.ar 1 UNK 0.0724 5 C2 7.1260 -1.1070 -0.3510 C.ar 1 UNK -0.0062 6 C3 8.4530 -1.8020 -0.2490 C.3 1 UNK 0.0373 7 C4 9.3260 -1.1510 0.8130 C.3 1 UNK 0.0919 8 C5 5.9860 -1.7850 -0.7940 C.ar 1 UNK 0.0001 9 C6 4.7830 -1.0980 -0.9670 C.ar 1 UNK 0.0364 10 C7 4.7180 0.2720 -0.7170 C.ar 1 UNK 0.1350 11 C8 5.8520 0.9610 -0.2880 C.ar 1 UNK 0.0529 12 O1 3.5450 0.9400 -0.8960 O.3 1 UNK -0.5055 13 H 2.6160 0.3720 -0.7370 H 1 UNK 0.2922 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 1 9 6 7 1 10 8 9 ar 11 9 10 ar 12 10 12 1 13 10 11 ar 14 12 13 1 @MOLECULE FDBF02797_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3410 0.2040 -0.6900 C.3 1 UNK 0.1805 2 O 10.3930 0.9900 0.9900 O.2 1 UNK -0.2730 3 C1 9.3790 0.3600 0.6900 C.2 1 UNK 0.2459 4 N 8.1940 0.9700 0.3280 N.am 1 UNK -0.1794 5 C2 7.0510 0.2690 -0.0960 C.ar 1 UNK 0.0724 6 C3 7.1260 -1.1070 -0.3510 C.ar 1 UNK -0.0062 7 C4 8.4530 -1.8020 -0.2490 C.3 1 UNK 0.0373 8 C5 9.3260 -1.1510 0.8130 C.3 1 UNK 0.0919 9 C6 5.9860 -1.7850 -0.7940 C.ar 1 UNK 0.0001 10 C7 4.7830 -1.0980 -0.9670 C.ar 1 UNK 0.0366 11 C8 4.7180 0.2720 -0.7170 C.ar 1 UNK 0.1394 12 C9 5.8520 0.9610 -0.2880 C.ar 1 UNK 0.0531 13 O1 3.5450 0.9400 -0.8960 O.3 1 UNK -0.4799 14 H 1.5420 0.8810 -0.3520 H 1 UNK 0.0811 @BOND 1 1 13 1 2 1 14 1 3 2 3 2 4 3 4 am 5 3 8 1 6 4 5 1 7 5 6 ar 8 5 12 ar 9 6 9 ar 10 6 7 1 11 7 8 1 12 9 10 ar 13 10 11 ar 14 11 13 1 15 11 12 ar @MOLECULE FDBF02798_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4210 0.6100 0.7050 N.3 1 UNK -0.2946 2 C -3.4740 1.5150 1.1820 C.3 1 UNK 0.0903 3 C1 -4.7580 0.7460 1.4980 C.3 1 UNK 0.1079 4 N1 -5.1750 -0.0580 0.3420 N.pl3 1 UNK -0.3040 5 C2 -4.1310 -0.8950 -0.2580 C.3 1 UNK 0.1079 6 C3 -2.8650 -0.0730 -0.5160 C.3 1 UNK 0.0903 7 Cl -7.0400 1.8320 -1.0760 Cl 1 UNK -0.0801 8 C4 -7.5080 0.3190 -0.3640 C.ar 1 UNK 0.0815 9 C5 -6.5130 -0.4590 0.2670 C.ar 1 UNK 0.0594 10 C6 -6.9040 -1.6870 0.8400 C.ar 1 UNK 0.0154 11 C7 -8.2290 -2.1190 0.7850 C.ar 1 UNK 0.0022 12 C8 -9.1940 -1.3320 0.1560 C.ar 1 UNK 0.0123 13 C9 -8.8340 -0.1130 -0.4180 C.ar 1 UNK 0.0694 14 Cl1 -10.0810 0.8100 -1.1820 Cl 1 UNK -0.0813 15 H -1.4900 1.1650 0.5190 H 1 UNK 0.1233 @BOND 1 1 6 1 2 1 15 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 1 @MOLECULE FDBF02798_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1830 1.3480 0.4590 C.3 1 UNK 0.0460 2 N -2.4210 0.6100 0.7050 N.3 1 UNK -0.2738 3 C1 -3.4740 1.5150 1.1820 C.3 1 UNK 0.0936 4 C2 -4.7580 0.7460 1.4980 C.3 1 UNK 0.1081 5 N1 -5.1750 -0.0580 0.3420 N.pl3 1 UNK -0.3040 6 C3 -4.1310 -0.8950 -0.2580 C.3 1 UNK 0.1081 7 C4 -2.8650 -0.0730 -0.5160 C.3 1 UNK 0.0936 8 Cl -7.0400 1.8320 -1.0760 Cl 1 UNK -0.0801 9 C5 -7.5080 0.3190 -0.3640 C.ar 1 UNK 0.0815 10 C6 -6.5130 -0.4590 0.2670 C.ar 1 UNK 0.0594 11 C7 -6.9040 -1.6870 0.8400 C.ar 1 UNK 0.0154 12 C8 -8.2290 -2.1190 0.7850 C.ar 1 UNK 0.0022 13 C9 -9.1940 -1.3320 0.1560 C.ar 1 UNK 0.0123 14 C10 -8.8340 -0.1130 -0.4180 C.ar 1 UNK 0.0694 15 Cl1 -10.0810 0.8100 -1.1820 Cl 1 UNK -0.0813 16 H -0.3820 0.6590 0.1510 H 1 UNK 0.0495 @BOND 1 1 16 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 8 9 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 @MOLECULE FDBF02798_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9310 -1.8670 0.3490 C.ar 1 UNK 0.0594 2 C1 6.1620 -1.2660 0.6520 C.ar 1 UNK 0.0815 3 C2 7.3540 -1.8770 0.2440 C.ar 1 UNK 0.0694 4 C3 7.3330 -3.1100 -0.4090 C.ar 1 UNK 0.0123 5 C4 6.1160 -3.7540 -0.6380 C.ar 1 UNK 0.0022 6 C5 4.9280 -3.1290 -0.2550 C.ar 1 UNK 0.0154 7 Cl 8.8980 -1.1070 0.5470 Cl 1 UNK -0.0813 8 Cl1 6.2600 0.2380 1.5520 Cl 1 UNK -0.0801 9 N 1.2440 -0.1600 -0.0190 N.3 1 UNK -0.2738 10 C6 2.4740 0.5950 -0.3090 C.3 1 UNK 0.0936 11 C7 3.5870 0.1640 0.6650 C.3 1 UNK 0.1081 12 N1 3.7380 -1.2800 0.6180 N.pl3 1 UNK -0.3040 13 C8 2.5460 -2.1020 0.7560 C.3 1 UNK 0.1081 14 C9 1.4640 -1.6010 -0.2210 C.3 1 UNK 0.0936 15 C10 0.1700 0.3100 -0.9060 C.3 1 UNK 0.0460 16 H -0.8060 -0.0030 -0.5060 H 1 UNK 0.0495 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 2 8 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 5 6 ar 10 9 15 1 11 9 10 1 12 9 14 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 1 @MOLECULE FDBF02799_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2360 1.1420 -0.2230 C.3 1 UNK 0.0211 2 C1 2.3410 0.2040 -0.6900 C.3 1 UNK 0.2009 3 O 10.3930 0.9900 0.9900 O.2 1 UNK -0.2730 4 C2 9.3790 0.3600 0.6900 C.2 1 UNK 0.2459 5 N 8.1940 0.9700 0.3280 N.am 1 UNK -0.1794 6 C3 7.0510 0.2690 -0.0960 C.ar 1 UNK 0.0724 7 C4 7.1260 -1.1070 -0.3510 C.ar 1 UNK -0.0062 8 C5 8.4530 -1.8020 -0.2490 C.3 1 UNK 0.0373 9 C6 9.3260 -1.1510 0.8130 C.3 1 UNK 0.0919 10 C7 5.9860 -1.7850 -0.7940 C.ar 1 UNK 0.0001 11 C8 4.7830 -1.0980 -0.9670 C.ar 1 UNK 0.0367 12 C9 4.7180 0.2720 -0.7170 C.ar 1 UNK 0.1398 13 C10 5.8520 0.9610 -0.2880 C.ar 1 UNK 0.0532 14 O1 3.5450 0.9400 -0.8960 O.3 1 UNK -0.4758 15 H 0.2950 0.6020 -0.0400 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 15 1 3 2 14 1 4 3 4 2 5 4 5 am 6 4 9 1 7 5 6 1 8 6 7 ar 9 6 13 ar 10 7 10 ar 11 7 8 1 12 8 9 1 13 10 11 ar 14 11 12 ar 15 12 14 1 16 12 13 ar @MOLECULE FDBF02800_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2360 1.1420 -0.2230 C.3 1 UNK 0.0428 2 C1 2.3410 0.2040 -0.6900 C.3 1 UNK 0.2051 3 C2 -0.0710 0.3920 0.0320 C.3 1 UNK -0.0226 4 O 10.3930 0.9900 0.9900 O.2 1 UNK -0.2730 5 C3 9.3790 0.3600 0.6900 C.2 1 UNK 0.2459 6 N 8.1940 0.9700 0.3280 N.am 1 UNK -0.1794 7 C4 7.0510 0.2690 -0.0960 C.ar 1 UNK 0.0724 8 C5 7.1260 -1.1070 -0.3510 C.ar 1 UNK -0.0062 9 C6 8.4530 -1.8020 -0.2490 C.3 1 UNK 0.0373 10 C7 9.3260 -1.1510 0.8130 C.3 1 UNK 0.0919 11 C8 5.9860 -1.7850 -0.7940 C.ar 1 UNK 0.0001 12 C9 4.7830 -1.0980 -0.9670 C.ar 1 UNK 0.0367 13 C10 4.7180 0.2720 -0.7170 C.ar 1 UNK 0.1398 14 C11 5.8520 0.9610 -0.2880 C.ar 1 UNK 0.0532 15 O1 3.5450 0.9400 -0.8960 O.3 1 UNK -0.4754 16 H -0.8720 1.0800 0.3390 H 1 UNK 0.0314 @BOND 1 1 2 1 2 1 3 1 3 2 15 1 4 3 16 1 5 4 5 2 6 5 6 am 7 5 10 1 8 6 7 1 9 7 8 ar 10 7 14 ar 11 8 11 ar 12 8 9 1 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 15 1 17 13 14 ar @MOLECULE FDBF02801_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4839 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0564 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1597 6 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 7 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 8 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0672 9 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1077 10 C7 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0204 11 C8 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0238 12 C9 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0048 13 H -2.7530 2.6860 0.3110 H 1 UNK 0.0652 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 11 1 8 4 5 1 9 5 6 1 10 5 7 1 11 8 9 1 12 9 10 2 13 10 13 1 14 11 12 2 @MOLECULE FDBF02801_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4833 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0558 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 6 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 7 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 8 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0679 9 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1160 10 C7 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0351 11 C8 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0327 12 C9 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0573 13 H 2.9730 -1.9160 -0.8400 H 1 UNK 0.0621 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 11 1 8 4 5 1 9 5 6 1 10 5 7 1 11 8 9 1 12 9 10 2 13 11 12 2 14 12 13 1 @MOLECULE FDBF02802_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4837 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1680 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0461 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0122 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1518 6 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2234 7 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0760 8 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0669 9 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 10 C7 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0065 11 C8 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0336 12 H 0.8500 -1.8310 0.4780 H 1 UNK 0.0342 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 12 1 8 4 5 1 9 5 6 1 10 5 7 1 11 8 9 1 12 9 10 2 13 10 11 1 @MOLECULE FDBF02802_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4837 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1683 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0501 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0370 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1557 6 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2230 7 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0763 8 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0672 9 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1114 10 C7 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0016 11 C8 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0027 12 H -3.1420 2.9130 -0.9080 H 1 UNK 0.0362 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 5 7 1 10 8 9 1 11 9 10 2 12 10 11 1 13 11 12 1 @MOLECULE FDBF02803_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0564 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1597 6 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 7 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 8 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0675 9 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1114 10 C7 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0016 11 C8 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0027 12 C9 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0238 13 C10 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0048 14 H -3.1420 2.9130 -0.9080 H 1 UNK 0.0362 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 12 1 8 4 5 1 9 5 6 1 10 5 7 1 11 8 9 1 12 9 10 2 13 10 11 1 14 11 14 1 15 12 13 2 @MOLECULE FDBF02803_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0558 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 6 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 7 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 8 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0676 9 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 10 C7 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0065 11 C8 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0336 12 C9 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0327 13 C10 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0573 14 H 2.9730 -1.9160 -0.8400 H 1 UNK 0.0621 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 12 1 8 4 5 1 9 5 6 1 10 5 7 1 11 8 9 1 12 9 10 2 13 10 11 1 14 12 13 2 15 13 14 1 @MOLECULE FDBF02804_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4837 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1680 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0461 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0122 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1518 6 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2234 7 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0760 8 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0669 9 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 10 C7 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0062 11 C8 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0289 12 C9 -3.1520 2.9560 -1.3380 C.3 1 UNK 0.0051 13 H 0.8500 -1.8310 0.4780 H 1 UNK 0.0342 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 13 1 8 4 5 1 9 5 6 1 10 5 7 1 11 8 9 1 12 9 10 2 13 10 11 1 14 11 12 1 @MOLECULE FDBF02804_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1683 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0501 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0370 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1557 6 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2230 7 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0763 8 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0672 9 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 10 C7 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0058 11 C8 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0243 12 C9 -3.1520 2.9560 -1.3380 C.3 1 UNK -0.0216 13 H -2.9090 2.0190 -1.8610 H 1 UNK 0.0316 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 5 7 1 10 8 9 1 11 9 10 2 12 10 11 1 13 11 12 1 14 12 13 1 @MOLECULE FDBF02805_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2229 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1524 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4833 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0679 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1160 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0351 13 C9 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0262 14 C10 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0027 15 H 4.0090 -1.1590 -1.1030 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 15 1 3 2 14 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 13 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 13 14 2 @MOLECULE FDBF02805_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2152 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.2080 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4839 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0672 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1077 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0204 13 C9 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0258 14 C10 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0046 15 H -2.7530 2.6860 0.3110 H 1 UNK 0.0652 @BOND 1 1 2 1 2 2 14 1 3 3 11 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 13 1 10 6 7 1 11 7 8 1 12 7 9 1 13 10 11 1 14 11 12 2 15 12 15 1 16 13 14 2 @MOLECULE FDBF02806_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2229 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1524 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0676 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0065 13 C9 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0336 14 C10 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0262 15 C11 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0027 16 H 4.0090 -1.1590 -1.1030 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 16 1 3 2 15 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 14 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 12 13 1 17 14 15 2 @MOLECULE FDBF02806_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2152 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.2080 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0675 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1114 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0016 13 C9 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0027 14 C10 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0258 15 C11 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0046 16 H -3.1420 2.9130 -0.9080 H 1 UNK 0.0362 @BOND 1 1 2 1 2 2 15 1 3 3 11 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 14 1 10 6 7 1 11 7 8 1 12 7 9 1 13 10 11 1 14 11 12 2 15 12 13 1 16 13 16 1 17 14 15 2 @MOLECULE FDBF02807_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0558 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 6 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 7 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 8 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0676 9 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 10 C7 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0062 11 C8 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0289 12 C9 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0327 13 C10 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0573 14 C11 -3.1520 2.9560 -1.3380 C.3 1 UNK 0.0051 15 H 2.9730 -1.9160 -0.8400 H 1 UNK 0.0621 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 12 1 8 4 5 1 9 5 6 1 10 5 7 1 11 8 9 1 12 9 10 2 13 10 11 1 14 11 14 1 15 12 13 2 16 13 15 1 @MOLECULE FDBF02807_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0564 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1597 6 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 7 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 8 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0676 9 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 10 C7 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0058 11 C8 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0243 12 C9 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0238 13 C10 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0048 14 C11 -3.1520 2.9560 -1.3380 C.3 1 UNK -0.0216 15 H -2.9090 2.0190 -1.8610 H 1 UNK 0.0316 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 12 1 8 4 5 1 9 5 6 1 10 5 7 1 11 8 9 1 12 9 10 2 13 10 11 1 14 11 14 1 15 12 13 2 16 14 15 1 @MOLECULE FDBF02810_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2229 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1524 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0676 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0062 13 C9 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0289 14 C10 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0262 15 C11 1.9220 -1.6300 -0.6840 C.2 1 UNK -0.0027 16 C12 -3.1520 2.9560 -1.3380 C.3 1 UNK 0.0051 17 H 4.0090 -1.1590 -1.1030 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 17 1 3 2 15 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 14 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 12 13 1 17 13 16 1 18 14 15 2 @MOLECULE FDBF02810_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2152 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.2080 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0676 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0058 13 C9 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0243 14 C10 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0258 15 C11 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0046 16 C12 -3.1520 2.9560 -1.3380 C.3 1 UNK -0.0216 17 H -2.9090 2.0190 -1.8610 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 15 1 3 3 11 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 14 1 10 6 7 1 11 7 8 1 12 7 9 1 13 10 11 1 14 11 12 2 15 12 13 1 16 13 16 1 17 14 15 2 18 16 17 1 @MOLECULE FDBF02811_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2183 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1738 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4839 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0672 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1077 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0204 13 C9 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0259 14 C10 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0016 15 C11 4.2670 -0.8190 -1.1850 C.3 1 UNK 0.0404 16 H -2.7530 2.6860 0.3110 H 1 UNK 0.0652 @BOND 1 1 2 1 2 2 15 1 3 2 14 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 13 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 12 16 1 17 13 14 2 @MOLECULE FDBF02811_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2187 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1695 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4833 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0679 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1160 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0351 13 C9 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0259 14 C10 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0013 15 C11 4.2670 -0.8190 -1.1850 C.3 1 UNK 0.0112 16 H 4.2340 -0.0520 -0.3970 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 15 1 3 2 14 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 13 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 13 14 2 17 15 16 1 @MOLECULE FDBF02811_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2183 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1737 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4839 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0672 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1077 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0204 13 C9 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0259 14 C10 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0016 15 C11 4.2670 -0.8190 -1.1850 C.3 1 UNK 0.0375 16 C12 4.2210 0.2490 -0.0880 C.3 1 UNK 0.0031 17 H -2.7530 2.6860 0.3110 H 1 UNK 0.0652 @BOND 1 1 2 1 2 2 15 1 3 2 14 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 13 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 12 17 1 17 13 14 2 18 15 16 1 @MOLECULE FDBF02811_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2183 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1734 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4833 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0679 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1160 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0351 13 C9 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0259 14 C10 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0016 15 C11 4.2670 -0.8190 -1.1850 C.3 1 UNK 0.0330 16 C12 4.2210 0.2490 -0.0880 C.3 1 UNK -0.0234 17 H 4.8280 1.1370 -0.3180 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 15 1 3 2 14 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 13 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 13 14 2 17 15 16 1 18 16 17 1 @MOLECULE FDBF02812_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2183 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1738 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0676 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0058 13 C9 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0243 14 C10 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0259 15 C11 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0016 16 C12 -3.1520 2.9560 -1.3380 C.3 1 UNK -0.0216 17 C13 4.2670 -0.8190 -1.1850 C.3 1 UNK 0.0404 18 H -2.9090 2.0190 -1.8610 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 17 1 3 2 15 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 14 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 12 13 1 17 13 16 1 18 14 15 2 19 16 18 1 @MOLECULE FDBF02812_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2187 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1695 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0676 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0062 13 C9 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0289 14 C10 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0259 15 C11 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0013 16 C12 -3.1520 2.9560 -1.3380 C.3 1 UNK 0.0051 17 C13 4.2670 -0.8190 -1.1850 C.3 1 UNK 0.0112 18 H 4.2340 -0.0520 -0.3970 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 17 1 3 2 15 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 14 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 12 13 1 17 13 16 1 18 14 15 2 19 17 18 1 @MOLECULE FDBF02813_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2183 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1738 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0675 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1114 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0016 13 C9 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0027 14 C10 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0259 15 C11 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0016 16 C12 4.2670 -0.8190 -1.1850 C.3 1 UNK 0.0404 17 H -3.1420 2.9130 -0.9080 H 1 UNK 0.0362 @BOND 1 1 2 1 2 2 16 1 3 2 15 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 14 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 12 13 1 17 13 17 1 18 14 15 2 @MOLECULE FDBF02813_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2187 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1695 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0676 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0065 13 C9 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0336 14 C10 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0259 15 C11 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0013 16 C12 4.2670 -0.8190 -1.1850 C.3 1 UNK 0.0112 17 H 4.2340 -0.0520 -0.3970 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 16 1 3 2 15 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 14 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 12 13 1 17 14 15 2 18 16 17 1 @MOLECULE FDBF02813_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2183 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1737 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0675 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1114 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0016 13 C9 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0027 14 C10 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0259 15 C11 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0016 16 C12 4.2670 -0.8190 -1.1850 C.3 1 UNK 0.0375 17 C13 4.2210 0.2490 -0.0880 C.3 1 UNK 0.0031 18 H -3.1420 2.9130 -0.9080 H 1 UNK 0.0362 @BOND 1 1 2 1 2 2 16 1 3 2 15 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 14 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 12 13 1 17 13 18 1 18 14 15 2 19 16 17 1 @MOLECULE FDBF02813_H_4 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4240 -2.8890 -2.0310 O.3 1 UNK -0.2183 2 C 3.3570 -2.0210 -0.8980 C.3 1 UNK 0.1734 3 O1 -2.5240 0.2880 1.5120 O.2 1 UNK -0.4836 4 C1 -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1687 5 C2 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0541 6 C3 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0562 7 C4 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1596 8 O2 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2227 9 C5 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0767 10 C6 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0676 11 C7 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1117 12 C8 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0065 13 C9 -3.1160 2.8020 0.1860 C.3 1 UNK 0.0336 14 C10 1.2260 -1.9330 0.4220 C.2 1 UNK -0.0259 15 C11 1.9220 -1.6300 -0.6840 C.2 1 UNK 0.0016 16 C12 4.2670 -0.8190 -1.1850 C.3 1 UNK 0.0330 17 C13 4.2210 0.2490 -0.0880 C.3 1 UNK -0.0234 18 H 4.8280 1.1370 -0.3180 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 16 1 3 2 15 1 4 3 11 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 14 1 11 6 7 1 12 7 8 1 13 7 9 1 14 10 11 1 15 11 12 2 16 12 13 1 17 14 15 2 18 16 17 1 19 17 18 1 @MOLECULE FDBF02814_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4833 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1680 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0461 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0122 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1518 6 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2234 7 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0760 8 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0673 9 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1160 10 C7 -1.7580 2.3680 0.6560 C.2 1 UNK 0.0351 11 H 0.8500 -1.8310 0.4780 H 1 UNK 0.0342 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 11 1 8 4 5 1 9 5 6 1 10 5 7 1 11 8 9 1 12 9 10 2 @MOLECULE FDBF02814_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5240 0.2880 1.5120 O.2 1 UNK -0.4839 2 C -1.9030 -0.8250 2.1780 C.3 1 UNK 0.1683 3 C1 -0.4040 -0.7220 1.9170 C.3 1 UNK 0.0501 4 C2 -0.2010 -1.5480 0.6370 C.3 1 UNK 0.0370 5 C3 -1.1250 -2.7430 0.8810 C.3 1 UNK 0.1557 6 O1 -1.4600 -3.3790 -0.3400 O.3 1 UNK -0.2230 7 C4 -2.3680 -2.1360 1.5410 C.3 1 UNK 0.0763 8 C5 -0.1780 0.7640 1.7680 C.3 1 UNK 0.0669 9 C6 -1.5180 1.2170 1.2910 C.2 1 UNK 0.1077 10 C7 -1.7580 2.3680 0.6560 C.2 1 UNK -0.0204 11 H -2.7530 2.6860 0.3110 H 1 UNK 0.0652 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 5 7 1 10 8 9 1 11 9 10 2 12 10 11 1 @MOLECULE FDBF02815_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9310 -0.0910 0.4200 C.ar 1 UNK 0.1293 2 C1 -2.3200 -1.3740 0.0500 C.ar 1 UNK 0.0118 3 C2 -3.6150 -1.5950 -0.4200 C.ar 1 UNK -0.0016 4 C3 -4.5130 -0.5330 -0.5160 C.ar 1 UNK -0.0044 5 C4 -4.1170 0.7510 -0.1430 C.ar 1 UNK -0.0189 6 C5 -2.8220 0.9730 0.3270 C.ar 1 UNK 0.0320 7 C6 -5.0780 1.8870 -0.2460 C.3 1 UNK 0.0311 8 C7 -1.3710 -2.5230 0.1450 C.3 1 UNK 0.0342 9 O -0.6630 0.1440 0.8840 O.3 1 UNK -0.5058 10 H -0.2390 1.1400 0.6860 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 1 9 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar 10 9 10 1 @MOLECULE FDBF02816_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7280 1.9460 -0.1500 C.3 1 UNK 0.0753 2 C1 -6.1390 2.4830 -1.5590 C.3 1 UNK 0.0070 3 C2 -6.9970 2.0900 0.7560 C.3 1 UNK 0.0070 4 H -5.3290 0.9240 -0.2350 H 1 UNK 0.0427 5 O -4.7710 4.2140 0.1120 O.co2 1 UNK -0.2460 6 C3 -4.6750 2.9100 0.4800 C.2 1 UNK 0.3602 7 O1 -3.8290 2.5330 1.2840 O.co2 1 UNK -0.2460 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 3 1 5 5 6 ar 6 6 7 ar @MOLECULE FDBF02816_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8250 0.3830 -0.6010 C.3 1 UNK -0.0156 2 C1 3.3550 0.1810 -0.7470 C.3 1 UNK 0.0899 3 C2 4.0380 1.5100 -1.1250 C.3 1 UNK 0.0109 4 C3 3.6360 -0.8250 -1.8790 C.3 1 UNK 0.0109 5 O 3.4430 -1.5240 0.9760 O.co2 1 UNK -0.2457 6 C4 3.9760 -0.3490 0.5530 C.2 1 UNK 0.3635 7 O1 4.8710 0.2140 1.1710 O.co2 1 UNK -0.2457 8 H 1.5220 1.0670 0.2050 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 8 1 3 2 4 1 4 2 3 1 5 2 6 1 6 5 6 ar 7 6 7 ar @MOLECULE FDBF02816_H_12 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2520 0.7910 0.4580 C.3 1 UNK 0.1095 2 O 1.7340 1.8700 -1.6280 O.co2 1 UNK -0.2457 3 C1 1.7760 2.0170 -0.2790 C.2 1 UNK 0.3645 4 O1 2.1700 3.0420 0.2640 O.co2 1 UNK -0.2457 5 C2 0.0420 1.2040 1.2960 C.3 1 UNK -0.0146 6 H -0.7420 1.6120 0.6400 H 1 UNK 0.0318 @BOND 1 1 3 1 2 1 5 1 3 2 3 ar 4 3 4 ar 5 5 6 1 @MOLECULE FDBF02816_H_13 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2520 0.7910 0.4580 C.3 1 UNK 0.0992 2 O 1.7340 1.8700 -1.6280 O.co2 1 UNK -0.2457 3 C1 1.7760 2.0170 -0.2790 C.2 1 UNK 0.3640 4 O1 2.1700 3.0420 0.2640 O.co2 1 UNK -0.2457 5 C2 2.3530 0.2080 1.3690 C.3 1 UNK 0.0115 6 C3 0.0420 1.2040 1.2960 C.3 1 UNK -0.0151 7 H -0.7420 1.6120 0.6400 H 1 UNK 0.0318 @BOND 1 1 3 1 2 1 6 1 3 1 5 1 4 2 3 ar 5 3 4 ar 6 6 7 1 @MOLECULE FDBF02816_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0490 -0.7320 0.3560 C.3 1 UNK -0.0146 2 C1 5.6080 0.5600 -0.3440 C.3 1 UNK 0.1095 3 O 7.3280 0.6120 -1.9920 O.co2 1 UNK -0.2457 4 C2 5.9810 0.6190 -1.8110 C.2 1 UNK 0.3645 5 O1 5.1870 0.6990 -2.7390 O.co2 1 UNK -0.2457 6 H 5.6290 -1.6640 -0.0510 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 6 1 3 2 4 1 4 3 4 ar 5 4 5 ar @MOLECULE FDBF02816_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6270 0.4380 0.3070 C.3 1 UNK -0.0146 2 C1 3.7020 -0.0230 -0.6760 C.3 1 UNK 0.1095 3 O 5.9600 -0.7290 -0.8630 O.co2 1 UNK -0.2457 4 C2 5.0170 -0.2990 0.0170 C.2 1 UNK 0.3645 5 O1 5.2340 -0.1560 1.2120 O.co2 1 UNK -0.2457 6 H 1.6400 0.5810 -0.1580 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 6 1 3 2 4 1 4 3 4 ar 5 4 5 ar @MOLECULE FDBF02816_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4010 -5.2320 0.9430 C.3 1 UNK -0.0151 2 C1 7.4820 -5.9960 0.1510 C.3 1 UNK 0.0992 3 C2 7.2160 -5.8380 -1.3610 C.3 1 UNK 0.0115 4 C3 8.8190 -5.4010 0.5080 C.2 1 UNK 0.3640 5 O 9.5410 -6.0090 1.3440 O.co2 1 UNK -0.2457 6 O1 9.1700 -4.3320 -0.0620 O.co2 1 UNK -0.2457 7 H 5.4050 -5.6620 0.7590 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 4 6 ar 6 4 5 ar @MOLECULE FDBF02816_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4010 -5.2320 0.9430 C.3 1 UNK 0.0070 2 C1 7.4820 -5.9960 0.1510 C.3 1 UNK 0.0753 3 C2 7.2160 -5.8380 -1.3610 C.3 1 UNK 0.0070 4 C3 8.8190 -5.4010 0.5080 C.2 1 UNK 0.3602 5 O 9.5410 -6.0090 1.3440 O.co2 1 UNK -0.2460 6 O1 9.1700 -4.3320 -0.0620 O.co2 1 UNK -0.2460 7 H 7.4410 -7.0610 0.4230 H 1 UNK 0.0427 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 4 1 5 4 6 ar 6 4 5 ar @MOLECULE FDBF02816_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4820 -5.9960 0.1510 C.3 1 UNK 0.0815 2 C1 7.2160 -5.8380 -1.3610 C.3 1 UNK 0.0072 3 H 6.7110 -5.4510 0.7150 H 1 UNK 0.0429 4 C2 8.8190 -5.4010 0.5080 C.2 1 UNK 0.3604 5 O 9.5410 -6.0090 1.3440 O.co2 1 UNK -0.2460 6 O1 9.1700 -4.3320 -0.0620 O.co2 1 UNK -0.2460 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 6 ar 5 4 5 ar @MOLECULE FDBF02816_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5830 1.4200 0.7360 C.3 1 UNK 0.0815 2 O 5.6130 3.5510 0.4650 O.co2 1 UNK -0.2460 3 C1 4.7260 2.6830 -0.0880 C.2 1 UNK 0.3604 4 O1 4.1040 2.9310 -1.1120 O.co2 1 UNK -0.2460 5 C2 5.8710 0.5930 0.8290 C.3 1 UNK 0.0072 6 H 3.7400 0.8470 0.3230 H 1 UNK 0.0429 @BOND 1 1 3 1 2 1 6 1 3 1 5 1 4 2 3 ar 5 3 4 ar @MOLECULE FDBF02816_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2910 0.9120 -0.1870 C.3 1 UNK 0.0115 2 C1 -1.2720 0.9650 -0.1370 C.3 1 UNK -0.0151 3 C2 0.0030 0.2270 0.3130 C.3 1 UNK 0.0992 4 O 0.0360 -2.0830 0.9380 O.co2 1 UNK -0.2457 5 C3 -0.0070 -1.2330 -0.1200 C.2 1 UNK 0.3640 6 O1 -0.0360 -1.6210 -1.2810 O.co2 1 UNK -0.2457 7 H -2.2110 0.5250 0.2290 H 1 UNK 0.0318 @BOND 1 1 3 1 2 2 7 1 3 2 3 1 4 3 5 1 5 4 5 ar 6 5 6 ar @MOLECULE FDBF02816_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4802 2 C 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3138 3 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2503 4 C1 2.0900 0.9030 -1.0040 C.3 1 UNK 0.1094 5 C2 2.1550 2.0700 0.0030 C.3 1 UNK 0.0122 6 H -1.1900 0.1240 -0.7600 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 6 1 3 2 4 1 4 2 3 2 5 4 5 1 @MOLECULE FDBF02816_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4802 2 C 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3132 3 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2503 4 C1 2.0900 0.9030 -1.0040 C.3 1 UNK 0.0989 5 C2 2.1550 2.0700 0.0030 C.3 1 UNK 0.0116 6 C3 3.3770 0.0570 -0.9140 C.3 1 UNK 0.0116 7 H -1.1900 0.1240 -0.7600 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 7 1 3 2 4 1 4 2 3 2 5 4 6 1 6 4 5 1 @MOLECULE FDBF02817_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1160 1.4310 0.6280 C.3 1 UNK 0.1805 2 C1 -1.9310 -0.0910 0.4200 C.ar 1 UNK 0.1337 3 C2 -2.3200 -1.3740 0.0500 C.ar 1 UNK 0.0121 4 C3 -3.6150 -1.5950 -0.4200 C.ar 1 UNK -0.0016 5 C4 -4.5130 -0.5330 -0.5160 C.ar 1 UNK -0.0044 6 C5 -4.1170 0.7510 -0.1430 C.ar 1 UNK -0.0189 7 C6 -2.8220 0.9730 0.3270 C.ar 1 UNK 0.0323 8 C7 -5.0780 1.8870 -0.2460 C.3 1 UNK 0.0311 9 C8 -1.3710 -2.5230 0.1450 C.3 1 UNK 0.0342 10 O -0.6630 0.1440 0.8840 O.3 1 UNK -0.4802 11 H 0.9800 1.3630 0.5520 H 1 UNK 0.0811 @BOND 1 1 11 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 2 10 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 5 6 ar 10 6 8 1 11 6 7 ar @MOLECULE FDBF02818_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1480 0.8730 1.1060 C.3 1 UNK 0.1098 2 O -1.6130 3.0210 0.1790 O.co2 1 UNK -0.2457 3 C1 -1.6220 1.6880 -0.0730 C.2 1 UNK 0.3645 4 O1 -1.9870 1.2050 -1.1370 O.co2 1 UNK -0.2457 5 C2 1.1850 0.8770 0.1900 C.3 1 UNK -0.0040 6 C3 0.0540 0.0070 0.7310 C.3 1 UNK -0.0112 7 H -0.2740 -0.6950 -0.0500 H 1 UNK 0.0321 @BOND 1 1 3 1 2 1 6 1 3 2 3 ar 4 3 4 ar 5 5 6 1 6 6 7 1 @MOLECULE FDBF02818_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2750 1.3650 0.2990 C.3 1 UNK 0.0109 2 C1 -4.3210 1.4440 -0.8060 C.3 1 UNK 0.0006 3 C2 -1.0460 0.4560 1.0640 C.3 1 UNK -0.0151 4 C3 -2.0480 0.5270 -0.1030 C.3 1 UNK 0.0992 5 O -1.7040 -1.4190 -1.4640 O.co2 1 UNK -0.2457 6 C4 -2.4800 -0.8810 -0.4890 C.2 1 UNK 0.3640 7 O1 -3.4340 -1.4720 0.0030 O.co2 1 UNK -0.2457 8 H -0.0220 0.2130 0.7420 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 4 1 3 3 4 1 4 3 8 1 5 4 6 1 6 5 6 ar 7 6 7 ar @MOLECULE FDBF02818_H_12 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6960 2.7310 0.0080 C.3 1 UNK 0.0752 2 C1 -2.3610 2.5970 -1.4770 C.3 1 UNK 0.0070 3 O -2.9640 5.1260 -0.1040 O.co2 1 UNK -0.2460 4 C2 -3.5600 3.9630 0.2640 C.2 1 UNK 0.3602 5 O1 -4.6830 3.9300 0.7540 O.co2 1 UNK -0.2460 6 C3 -1.4570 2.7560 0.9180 C.3 1 UNK 0.0067 7 C4 -1.7740 2.7650 2.4090 C.3 1 UNK 0.0002 8 H -3.3120 1.8670 0.2990 H 1 UNK 0.0427 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 6 1 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF02818_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2540 0.6370 -0.3410 C.3 1 UNK -0.0258 2 C1 2.6270 0.4380 0.3070 C.3 1 UNK 0.0073 3 C2 3.7020 -0.0230 -0.6760 C.3 1 UNK 0.1137 4 O 5.9600 -0.7290 -0.8630 O.co2 1 UNK -0.2457 5 C3 5.0170 -0.2990 0.0170 C.2 1 UNK 0.3648 6 O1 5.2340 -0.1560 1.2120 O.co2 1 UNK -0.2457 7 H 0.4620 1.0090 0.3250 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 5 1 5 4 5 ar 6 5 6 ar @MOLECULE FDBF02818_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2190 2.3800 -0.3790 C.3 1 UNK 0.0073 2 C1 4.2930 1.3940 -0.8280 C.3 1 UNK 0.1137 3 O 4.1810 -0.9790 -0.6110 O.co2 1 UNK -0.2457 4 C2 4.3720 0.1810 0.0650 C.2 1 UNK 0.3648 5 O1 4.5800 0.2320 1.2710 O.co2 1 UNK -0.2457 6 C3 1.8160 1.7640 -0.3900 C.3 1 UNK -0.0258 7 H 1.0570 2.4990 -0.0830 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 2 4 1 4 3 4 ar 5 4 5 ar 6 6 7 1 @MOLECULE FDBF02818_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1990 2.7100 -0.6840 C.3 1 UNK 0.0067 2 C1 -2.6830 4.1470 -0.5610 C.3 1 UNK 0.0002 3 C2 -3.8250 2.4890 -2.0640 C.3 1 UNK 0.0002 4 C3 -2.1280 1.6480 -0.3530 C.3 1 UNK 0.0815 5 O -0.4460 2.5840 1.1250 O.co2 1 UNK -0.2460 6 C4 -1.5290 1.7730 1.0460 C.2 1 UNK 0.3604 7 O1 -2.0030 1.2290 2.0370 O.co2 1 UNK -0.2460 8 H -2.5310 0.6380 -0.5180 H 1 UNK 0.0429 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 4 8 1 5 4 6 1 6 5 6 ar 7 6 7 ar @MOLECULE FDBF02818_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9600 -0.5710 0.0380 C.3 1 UNK 0.0815 2 O -7.9490 -1.9200 0.1830 O.co2 1 UNK -0.2460 3 C1 -6.5930 -1.9590 0.2570 C.2 1 UNK 0.3604 4 O1 -5.9760 -2.9930 0.4760 O.co2 1 UNK -0.2460 5 C2 -6.3990 -0.0530 -1.3650 C.3 1 UNK 0.0070 6 C3 -5.9860 -0.9280 -2.5430 C.3 1 UNK 0.0002 7 H -6.3600 0.1120 0.8030 H 1 UNK 0.0429 @BOND 1 1 5 1 2 1 3 1 3 1 7 1 4 2 3 ar 5 3 4 ar 6 5 6 1 @MOLECULE FDBF02818_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9600 -0.5710 0.0380 C.3 1 UNK 0.0752 2 O -7.9490 -1.9200 0.1830 O.co2 1 UNK -0.2460 3 C1 -6.5930 -1.9590 0.2570 C.2 1 UNK 0.3602 4 O1 -5.9760 -2.9930 0.4760 O.co2 1 UNK -0.2460 5 C2 -6.3990 -0.0530 -1.3650 C.3 1 UNK 0.0067 6 C3 -5.9860 -0.9280 -2.5430 C.3 1 UNK 0.0002 7 C4 -4.4180 -0.7340 0.1460 C.3 1 UNK 0.0070 8 H -6.3600 0.1120 0.8030 H 1 UNK 0.0427 @BOND 1 1 5 1 2 1 7 1 3 1 3 1 4 1 8 1 5 2 3 ar 6 3 4 ar 7 5 6 1 @MOLECULE FDBF02818_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9600 -0.5710 0.0380 C.3 1 UNK 0.0992 2 O -7.9490 -1.9200 0.1830 O.co2 1 UNK -0.2457 3 C1 -6.5930 -1.9590 0.2570 C.2 1 UNK 0.3640 4 O1 -5.9760 -2.9930 0.4760 O.co2 1 UNK -0.2457 5 C2 -6.3990 -0.0530 -1.3650 C.3 1 UNK 0.0109 6 C3 -5.9860 -0.9280 -2.5430 C.3 1 UNK 0.0006 7 C4 -4.4180 -0.7340 0.1460 C.3 1 UNK -0.0151 8 H -3.7990 0.1660 0.0150 H 1 UNK 0.0318 @BOND 1 1 5 1 2 1 7 1 3 1 3 1 4 2 3 ar 5 3 4 ar 6 5 6 1 7 7 8 1 @MOLECULE FDBF02818_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9600 -0.5710 0.0380 C.3 1 UNK 0.0992 2 O -7.9490 -1.9200 0.1830 O.co2 1 UNK -0.2457 3 C1 -6.5930 -1.9590 0.2570 C.2 1 UNK 0.3640 4 O1 -5.9760 -2.9930 0.4760 O.co2 1 UNK -0.2457 5 C2 -6.5270 0.3960 1.1210 C.3 1 UNK 0.0109 6 C3 -6.2490 -0.0060 2.5660 C.3 1 UNK 0.0006 7 C4 -4.4180 -0.7340 0.1460 C.3 1 UNK -0.0151 8 H -3.7990 0.1660 0.0150 H 1 UNK 0.0318 @BOND 1 1 7 1 2 1 3 1 3 1 5 1 4 2 3 ar 5 3 4 ar 6 5 6 1 7 7 8 1 @MOLECULE FDBF02818_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3070 0.3500 0.1110 C.3 1 UNK 0.0070 2 C1 -0.9210 0.4120 -0.5450 C.3 1 UNK 0.0815 3 O -1.1130 0.7270 -2.9100 O.co2 1 UNK -0.2460 4 C2 -0.9170 1.3640 -1.7280 C.2 1 UNK 0.3604 5 O1 -0.7350 2.5730 -1.6510 O.co2 1 UNK -0.2460 6 C3 -3.4180 -0.2000 -0.7980 C.3 1 UNK 0.0002 7 H -0.1930 0.8010 0.1820 H 1 UNK 0.0429 @BOND 1 1 6 1 2 1 2 1 3 2 4 1 4 2 7 1 5 3 4 ar 6 4 5 ar @MOLECULE FDBF02818_H_9 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8250 0.3830 -0.6010 C.3 1 UNK 0.0062 2 C1 1.4030 1.3360 0.5220 C.3 1 UNK -0.0258 3 C2 3.3550 0.1810 -0.7470 C.3 1 UNK 0.0935 4 C3 4.0380 1.5100 -1.1250 C.3 1 UNK 0.0112 5 C4 3.6360 -0.8250 -1.8790 C.3 1 UNK 0.0112 6 O 3.4430 -1.5240 0.9760 O.co2 1 UNK -0.2457 7 C5 3.9760 -0.3490 0.5530 C.2 1 UNK 0.3638 8 O1 4.8710 0.2140 1.1710 O.co2 1 UNK -0.2457 9 H 0.3070 1.4050 0.5990 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 2 1 3 2 9 1 4 3 5 1 5 3 4 1 6 3 7 1 7 6 7 ar 8 7 8 ar @MOLECULE FDBF02819_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6710 0.1480 1.3960 C.3 1 UNK 0.0076 2 C1 -6.0330 0.7710 1.0840 C.3 1 UNK 0.1137 3 O -7.3840 1.1680 -0.8260 O.co2 1 UNK -0.2457 4 C2 -6.6150 0.2360 -0.2050 C.2 1 UNK 0.3648 5 O1 -6.4280 -0.8840 -0.6580 O.co2 1 UNK -0.2457 6 C3 -3.5860 0.4730 0.3490 C.3 1 UNK -0.0219 7 C4 -3.4390 1.9810 0.1220 C.3 1 UNK -0.0045 8 H -2.6210 0.0430 0.6560 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 2 1 3 2 4 1 4 3 4 ar 5 4 5 ar 6 6 7 1 7 6 8 1 @MOLECULE FDBF02819_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1510 1.1550 0.5860 C.3 1 UNK -0.0264 2 C1 1.2540 0.6370 -0.3410 C.3 1 UNK -0.0040 3 C2 2.6270 0.4380 0.3070 C.3 1 UNK 0.0115 4 C3 3.7020 -0.0230 -0.6760 C.3 1 UNK 0.1140 5 O 5.9600 -0.7290 -0.8630 O.co2 1 UNK -0.2457 6 C4 5.0170 -0.2990 0.0170 C.2 1 UNK 0.3649 7 O1 5.2340 -0.1560 1.2120 O.co2 1 UNK -0.2457 8 H -0.8090 1.3220 0.0780 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 5 6 ar 7 6 7 ar @MOLECULE FDBF02819_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5820 0.3510 0.3740 C.3 1 UNK 0.0002 2 C1 -3.8290 1.0590 -0.1330 C.3 1 UNK 0.0000 3 C2 -1.2720 0.9650 -0.1370 C.3 1 UNK 0.0070 4 C3 0.0030 0.2270 0.3130 C.3 1 UNK 0.0815 5 O 0.0360 -2.0830 0.9380 O.co2 1 UNK -0.2460 6 C4 -0.0070 -1.2330 -0.1200 C.2 1 UNK 0.3604 7 O1 -0.0360 -1.6210 -1.2810 O.co2 1 UNK -0.2460 8 H 0.9220 0.7160 -0.0440 H 1 UNK 0.0429 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 4 6 1 5 4 8 1 6 5 6 ar 7 6 7 ar @MOLECULE FDBF02819_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5820 0.3510 0.3740 C.3 1 UNK 0.0005 2 C1 -3.8290 1.0590 -0.1330 C.3 1 UNK 0.0000 3 C2 1.2910 0.9120 -0.1870 C.3 1 UNK -0.0151 4 C3 -1.2720 0.9650 -0.1370 C.3 1 UNK 0.0109 5 C4 0.0030 0.2270 0.3130 C.3 1 UNK 0.0992 6 O 0.0360 -2.0830 0.9380 O.co2 1 UNK -0.2457 7 C5 -0.0070 -1.2330 -0.1200 C.2 1 UNK 0.3640 8 O1 -0.0360 -1.6210 -1.2810 O.co2 1 UNK -0.2457 9 H 2.2250 0.4930 0.2140 H 1 UNK 0.0318 @BOND 1 1 4 1 2 1 2 1 3 3 9 1 4 3 5 1 5 4 5 1 6 5 7 1 7 6 7 ar 8 7 8 ar @MOLECULE FDBF02819_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5930 0.3280 0.3710 C.3 1 UNK 0.0005 2 C1 3.8040 1.0960 -0.1380 C.3 1 UNK 0.0000 3 C2 1.2910 0.9120 -0.1870 C.3 1 UNK 0.0109 4 C3 -1.2720 0.9650 -0.1370 C.3 1 UNK -0.0151 5 C4 0.0030 0.2270 0.3130 C.3 1 UNK 0.0992 6 O 0.0360 -2.0830 0.9380 O.co2 1 UNK -0.2457 7 C5 -0.0070 -1.2330 -0.1200 C.2 1 UNK 0.3640 8 O1 -0.0360 -1.6210 -1.2810 O.co2 1 UNK -0.2457 9 H -2.2110 0.5250 0.2290 H 1 UNK 0.0318 @BOND 1 1 3 1 2 1 2 1 3 3 5 1 4 4 9 1 5 4 5 1 6 5 7 1 7 6 7 ar 8 7 8 ar @MOLECULE FDBF02819_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4802 2 C 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3138 3 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2503 4 C1 2.0900 0.9030 -1.0040 C.3 1 UNK 0.1094 5 C2 2.1550 2.0700 0.0030 C.3 1 UNK 0.0116 6 C3 1.1790 3.1910 -0.4040 C.3 1 UNK 0.0006 7 C4 1.6260 3.8210 -1.7370 C.3 1 UNK 0.0000 8 H -1.1900 0.1240 -0.7600 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 8 1 3 2 4 1 4 2 3 2 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02819_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3000 0.7580 -0.8900 O.co2 1 UNK -0.2460 2 C 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3604 3 O1 0.9060 -1.1330 -0.6250 O.co2 1 UNK -0.2460 4 C1 2.0900 0.9030 -1.0040 C.3 1 UNK 0.0815 5 C2 2.1550 2.0700 0.0030 C.3 1 UNK 0.0070 6 C3 1.1790 3.1910 -0.4040 C.3 1 UNK 0.0002 7 C4 1.6260 3.8210 -1.7370 C.3 1 UNK 0.0000 8 H 3.0070 0.3000 -0.9400 H 1 UNK 0.0429 @BOND 1 1 2 ar 2 2 4 1 3 2 3 ar 4 4 8 1 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02819_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4802 2 C 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3132 3 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2503 4 C1 2.0900 0.9030 -1.0040 C.3 1 UNK 0.0989 5 C2 2.1550 2.0700 0.0030 C.3 1 UNK 0.0111 6 C3 1.1790 3.1910 -0.4040 C.3 1 UNK 0.0006 7 C4 1.6260 3.8210 -1.7370 C.3 1 UNK 0.0000 8 C5 3.3770 0.0570 -0.9140 C.3 1 UNK 0.0116 9 H -1.1900 0.1240 -0.7600 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 9 1 3 2 4 1 4 2 3 2 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02819_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3000 0.7580 -0.8900 O.3 1 UNK -0.4802 2 C 0.8470 0.0720 -0.8180 C.2 1 UNK 0.3132 3 O1 0.9060 -1.1330 -0.6250 O.2 1 UNK -0.2503 4 C1 2.0900 0.9030 -1.0040 C.3 1 UNK 0.0989 5 C2 2.1550 2.0700 0.0030 C.3 1 UNK 0.0116 6 C3 3.3770 0.0570 -0.9140 C.3 1 UNK 0.0111 7 C4 3.5680 -0.5010 0.5110 C.3 1 UNK 0.0006 8 C5 4.8410 -1.3650 0.5560 C.3 1 UNK 0.0000 9 H -1.1900 0.1240 -0.7600 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 9 1 3 2 4 1 4 2 3 2 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF02819_H_9 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1160 1.4310 0.6280 C.3 1 UNK -0.0264 2 C1 1.8250 0.3830 -0.6010 C.3 1 UNK 0.0104 3 C2 1.4030 1.3360 0.5220 C.3 1 UNK -0.0040 4 C3 3.3550 0.1810 -0.7470 C.3 1 UNK 0.0938 5 C4 4.0380 1.5100 -1.1250 C.3 1 UNK 0.0112 6 C5 3.6360 -0.8250 -1.8790 C.3 1 UNK 0.0112 7 O 3.4430 -1.5240 0.9760 O.co2 1 UNK -0.2457 8 C6 3.9760 -0.3490 0.5530 C.2 1 UNK 0.3638 9 O1 4.8710 0.2140 1.1710 O.co2 1 UNK -0.2457 10 H -0.5390 0.4350 0.8260 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 10 1 3 2 4 1 4 2 3 1 5 4 6 1 6 4 5 1 7 4 8 1 8 7 8 ar 9 8 9 ar @MOLECULE FDBF02820_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9310 -0.0910 0.4200 C.ar 1 UNK -0.0493 2 C1 -2.3200 -1.3740 0.0500 C.ar 1 UNK -0.0296 3 C2 -3.6150 -1.5950 -0.4200 C.ar 1 UNK -0.0052 4 C3 -4.5130 -0.5330 -0.5160 C.ar 1 UNK -0.0046 5 C4 -4.1170 0.7510 -0.1430 C.ar 1 UNK -0.0225 6 C5 -2.8220 0.9730 0.3270 C.ar 1 UNK -0.0129 7 C6 -5.0780 1.8870 -0.2460 C.3 1 UNK 0.0310 8 C7 -1.3710 -2.5230 0.1450 C.3 1 UNK 0.0304 9 H -0.9130 0.0980 0.7920 H 1 UNK 0.0627 @BOND 1 1 2 ar 2 1 6 ar 3 1 9 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 7 1 9 5 6 ar @MOLECULE FDBF02820_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1890 1.0100 -1.8750 C.3 1 UNK 0.0002 2 C1 2.2030 1.0170 1.8930 C.3 1 UNK 0.0310 3 C2 1.0600 1.0160 0.9120 C.ar 1 UNK -0.0219 4 C3 1.3170 1.0140 -0.4590 C.ar 1 UNK -0.0046 5 C4 0.2590 1.0130 -1.3670 C.ar 1 UNK -0.0049 6 C5 -1.0570 1.0120 -0.9050 C.ar 1 UNK -0.0265 7 C6 -1.3140 1.0140 0.4660 C.ar 1 UNK -0.0049 8 C7 -0.2560 1.0150 1.3750 C.ar 1 UNK -0.0046 9 H -2.9750 0.2900 -1.6010 H 1 UNK 0.0361 @BOND 1 1 9 1 2 1 6 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02821_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1544 2 N -2.4690 1.2450 -1.1450 N.3 1 UNK -0.2706 3 C1 -3.6620 1.9210 -0.6370 C.3 1 UNK 0.0722 4 C2 -4.3840 2.3410 -1.9090 C.3 1 UNK 0.0188 5 C3 -3.2940 2.4410 -2.9720 C.3 1 UNK 0.0188 6 C4 -2.0030 2.0780 -2.2530 C.3 1 UNK 0.0722 7 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3805 8 C5 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.1042 9 H -2.9090 -1.6170 1.3780 H 1 UNK 0.2105 @BOND 1 1 8 1 2 1 7 1 3 2 6 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 9 1 @MOLECULE FDBF02821_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1936 2 N -2.4690 1.2450 -1.1450 N.3 1 UNK -0.2751 3 C1 -3.6620 1.9210 -0.6370 C.3 1 UNK 0.0719 4 C2 -4.3840 2.3410 -1.9090 C.3 1 UNK 0.0187 5 C3 -3.2940 2.4410 -2.9720 C.3 1 UNK 0.0187 6 C4 -2.0030 2.0780 -2.2530 C.3 1 UNK 0.0719 7 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.2193 8 C5 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0684 9 H -0.5800 0.5750 -0.5740 H 1 UNK 0.0511 @BOND 1 1 8 1 2 1 7 1 3 2 6 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 8 9 1 @MOLECULE FDBF02823_H_10 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.0170 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK -0.0103 3 N -2.4690 1.2450 -1.1450 N.3 1 UNK -0.2743 4 C2 -3.6620 1.9210 -0.6370 C.3 1 UNK 0.0721 5 C3 -4.3840 2.3410 -1.9090 C.3 1 UNK 0.0188 6 C4 -3.2940 2.4410 -2.9720 C.3 1 UNK 0.0188 7 C5 -2.0030 2.0780 -2.2530 C.3 1 UNK 0.0721 8 C6 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0533 9 H 0.5670 0.2590 -0.0120 H 1 UNK 0.0326 @BOND 1 1 8 1 2 2 8 1 3 2 9 1 4 3 7 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF02823_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8110 -0.0220 -0.9730 C.3 1 UNK -0.0090 2 N -3.0430 -0.4350 -0.0580 N.3 1 UNK -0.2730 3 C1 -3.8680 -0.8390 1.0800 C.3 1 UNK 0.0721 4 C2 -5.2660 -0.4100 0.6580 C.3 1 UNK 0.0188 5 C3 -5.0500 0.7220 -0.3430 C.3 1 UNK 0.0188 6 C4 -3.5410 0.8860 -0.4380 C.3 1 UNK 0.0721 7 C5 -1.6230 -0.4230 0.2620 C.3 1 UNK 0.0675 8 H 0.2780 0.0160 -0.8170 H 1 UNK 0.0327 @BOND 1 1 8 1 2 1 7 1 3 2 6 1 4 2 7 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF02823_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0380 1.3630 0.9550 C.3 1 UNK 0.0718 2 C1 -6.4660 1.8740 0.8580 C.3 1 UNK 0.0187 3 N -4.6400 0.6760 -0.2670 N.3 1 UNK -0.2776 4 C2 -3.2680 0.1510 -0.2190 C.3 1 UNK 0.0353 5 C3 -3.2480 -0.8490 -1.3770 C.3 1 UNK 0.0131 6 C4 -4.7020 -1.2640 -1.5750 C.3 1 UNK 0.0184 7 C5 -5.4820 -0.4950 -0.5220 C.3 1 UNK 0.0718 8 H -2.4990 0.9290 -0.3380 H 1 UNK 0.0484 @BOND 1 1 3 1 2 1 2 1 3 3 7 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02823_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0721 2 C1 -2.6210 -0.4510 1.0860 C.3 1 UNK 0.0188 3 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2730 4 C2 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0679 5 C3 1.6610 -0.9110 0.4920 C.3 1 UNK -0.0050 6 C4 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0145 7 C5 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0718 8 H 2.3890 -0.2900 -0.0510 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 2 1 3 3 7 1 4 3 4 1 5 4 5 1 6 5 8 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02823_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0675 2 C1 -2.6210 -0.4510 1.0860 C.3 1 UNK -0.0090 3 C2 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0015 4 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2730 5 C3 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0721 6 C4 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0174 7 C5 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0187 8 C6 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0721 9 H -3.6910 -0.3920 0.8400 H 1 UNK 0.0327 @BOND 1 1 4 1 2 1 2 1 3 2 9 1 4 3 6 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02823_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0721 2 C1 -2.6210 -0.4510 1.0860 C.3 1 UNK 0.0188 3 C2 2.6670 -0.0540 -0.2580 C.3 1 UNK -0.0249 4 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2727 5 C3 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0718 6 C4 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0132 7 C5 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0184 8 C6 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0721 9 H 3.7050 -0.3980 -0.1380 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 2 1 3 3 9 1 4 3 6 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02823_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9290 -1.5770 0.3160 C.3 1 UNK 0.0721 2 C1 -2.6210 -0.4510 1.0860 C.3 1 UNK 0.0188 3 C2 2.6670 -0.0540 -0.2580 C.3 1 UNK -0.0249 4 N -0.5190 -1.6590 0.6670 N.3 1 UNK -0.2727 5 C3 0.2210 -0.4510 0.3010 C.3 1 UNK 0.0718 6 C4 1.6610 -0.9110 0.4920 C.3 1 UNK 0.0132 7 C5 1.6440 -2.3720 0.0360 C.3 1 UNK 0.0184 8 C6 0.1670 -2.7560 -0.0180 C.3 1 UNK 0.0721 9 H 2.4230 -0.1340 -1.3280 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 2 1 3 3 9 1 4 3 6 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02823_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2680 -0.1620 0.0020 C.3 1 UNK -0.0488 2 C1 -2.5170 -0.3420 0.8530 C.3 1 UNK -0.0777 3 N -3.7230 -0.4990 -0.0590 N.4 1 UNK 0.3883 4 C2 -5.0110 -0.6510 0.7760 C.3 1 UNK -0.0732 5 C3 -5.9990 0.3040 0.1370 C.3 1 UNK -0.0244 6 C4 -5.1250 1.4600 -0.2960 C.3 1 UNK -0.0244 7 C5 -3.9250 0.7690 -0.9130 C.3 1 UNK -0.0732 8 C6 -3.5200 -1.7120 -0.9540 C.3 1 UNK -0.0958 9 H -0.3700 -0.0790 0.6320 H 1 UNK 0.0291 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 3 8 1 5 3 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF02823_H_8 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0127 2 N -2.4690 1.2450 -1.1450 N.3 1 UNK -0.2776 3 C1 -3.6620 1.9210 -0.6370 C.3 1 UNK 0.0718 4 C2 -4.3840 2.3410 -1.9090 C.3 1 UNK 0.0187 5 C3 -3.2940 2.4410 -2.9720 C.3 1 UNK 0.0187 6 C4 -2.0030 2.0780 -2.2530 C.3 1 UNK 0.0718 7 C5 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0353 8 H -1.8680 0.4830 0.7170 H 1 UNK 0.0484 @BOND 1 1 7 1 2 2 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF02823_H_9 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK -0.0103 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0170 3 N -2.4690 1.2450 -1.1450 N.3 1 UNK -0.2743 4 C2 -3.6620 1.9210 -0.6370 C.3 1 UNK 0.0721 5 C3 -4.3840 2.3410 -1.9090 C.3 1 UNK 0.0188 6 C4 -3.2940 2.4410 -2.9720 C.3 1 UNK 0.0188 7 C5 -2.0030 2.0780 -2.2530 C.3 1 UNK 0.0721 8 C6 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0533 9 H -2.3560 -0.7320 0.6810 H 1 UNK 0.0326 @BOND 1 1 8 1 2 1 9 1 3 2 8 1 4 3 7 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF02824_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0250 -2.1860 0.6150 C.3 1 UNK 0.0275 2 C1 3.6450 -3.1030 -0.4300 C.3 1 UNK 0.1419 3 O 4.4710 -4.0540 0.2270 O.3 1 UNK -0.3511 4 C2 5.0670 -4.9550 -0.6980 C.3 1 UNK 0.1741 5 C3 2.1340 -1.1240 -0.0250 C.3 1 UNK -0.0238 6 H 1.6650 -0.4840 0.7370 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF02824_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.0400 2.9360 0.4910 C.3 1 UNK 0.1417 2 C1 7.9130 1.4320 0.7940 C.3 1 UNK 0.0321 3 C2 9.3990 4.8170 0.7390 C.3 1 UNK 0.1168 4 O 9.2920 3.4140 0.9890 O.3 1 UNK -0.3583 5 C3 6.6230 0.8880 0.1540 C.3 1 UNK 0.0027 6 H 10.3700 5.1790 1.1090 H 1 UNK 0.0650 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 3 4 1 5 3 6 1 @MOLECULE FDBF02824_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1168 2 C1 -3.4640 -3.1600 1.0720 C.3 1 UNK 0.0296 3 C2 -2.2650 -3.9360 0.5230 C.3 1 UNK 0.0026 4 C3 -4.1670 -3.9690 2.1600 C.3 1 UNK 0.0026 5 C4 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.1416 6 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3583 7 H -1.6160 0.8370 0.2100 H 1 UNK 0.0650 @BOND 1 1 7 1 2 1 6 1 3 2 3 1 4 2 5 1 5 2 4 1 6 5 6 1 @MOLECULE FDBF02824_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1380 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK -0.0020 3 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3514 4 C2 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0073 5 C3 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.1741 6 H -2.2210 1.2010 -0.8940 H 1 UNK 0.0340 @BOND 1 1 4 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 @MOLECULE FDBF02828_H_10 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK 0.0232 2 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3063 3 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 4 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0909 5 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0400 6 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0317 7 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0071 8 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0005 9 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0012 10 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0139 11 H 1.4330 1.0160 -1.6530 H 1 UNK 0.0642 @BOND 1 1 4 1 2 2 3 1 3 2 5 1 4 2 4 1 5 5 6 ar 6 5 10 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02828_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2370 0.3820 -0.7530 C.3 1 UNK 0.1077 2 C1 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0653 3 C2 1.3370 1.4560 2.2370 C.ar 1 UNK 0.0161 4 C3 1.9210 2.5560 2.8650 C.ar 1 UNK 0.0013 5 C4 2.5730 3.5270 2.1060 C.ar 1 UNK 0.0001 6 C5 2.6420 3.3970 0.7180 C.ar 1 UNK 0.0013 7 C6 2.0590 2.2970 0.0910 C.ar 1 UNK 0.0161 8 C7 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0030 9 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.2379 10 H -2.2210 1.2010 -0.8940 H 1 UNK 0.0330 @BOND 1 1 8 1 2 1 9 1 3 2 7 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 10 1 @MOLECULE FDBF02828_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0871 2 C1 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0446 3 C2 1.3370 1.4560 2.2370 C.ar 1 UNK 0.0143 4 C3 1.9210 2.5560 2.8650 C.ar 1 UNK 0.0013 5 C4 2.5730 3.5270 2.1060 C.ar 1 UNK 0.0001 6 C5 2.6420 3.3970 0.7180 C.ar 1 UNK 0.0013 7 C6 2.0590 2.2970 0.0910 C.ar 1 UNK 0.0143 8 C7 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0229 9 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.3326 10 H 1.1530 -0.7970 0.4690 H 1 UNK 0.1468 @BOND 1 1 8 1 2 1 9 1 3 2 7 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 9 10 1 @MOLECULE FDBF02828_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0905 2 C1 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0476 3 C2 1.3370 1.4560 2.2370 C.ar 1 UNK 0.0145 4 C3 1.9210 2.5560 2.8650 C.ar 1 UNK 0.0013 5 C4 2.5730 3.5270 2.1060 C.ar 1 UNK 0.0001 6 C5 2.6420 3.3970 0.7180 C.ar 1 UNK 0.0013 7 C6 2.0590 2.2970 0.0910 C.ar 1 UNK 0.0145 8 C7 1.2630 -1.1340 0.5510 C.3 1 UNK 0.0648 9 C8 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0232 10 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.3115 11 H 2.1060 -1.4310 -0.0910 H 1 UNK 0.0538 @BOND 1 1 9 1 2 1 10 1 3 2 7 ar 4 2 10 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 11 1 11 8 10 1 @MOLECULE FDBF02828_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0370 0.6320 -2.0140 C.3 1 UNK 0.0229 2 C1 6.4280 -1.8150 -0.1380 C.ar 1 UNK 0.0446 3 C2 7.4600 -1.9370 -1.0740 C.ar 1 UNK 0.0143 4 C3 8.7050 -2.4430 -0.6950 C.ar 1 UNK 0.0013 5 C4 8.9220 -2.8450 0.6250 C.ar 1 UNK 0.0001 6 C5 7.8900 -2.7460 1.5610 C.ar 1 UNK 0.0013 7 C6 6.6480 -2.2320 1.1780 C.ar 1 UNK 0.0143 8 C7 4.9960 -0.9020 -1.8820 C.3 1 UNK 0.0871 9 N 5.2310 -1.2940 -0.5010 N.pl3 1 UNK -0.3326 10 H 4.4250 -1.1960 0.2410 H 1 UNK 0.1468 @BOND 1 1 8 1 2 2 3 ar 3 2 9 1 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 10 1 @MOLECULE FDBF02828_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3910 -0.8880 0.2180 C.ar 1 UNK -0.0450 2 C1 -1.6280 -0.2400 0.1530 C.ar 1 UNK -0.0070 3 C2 -2.8140 -0.9460 0.3680 C.ar 1 UNK 0.0155 4 C3 -2.7830 -2.3150 0.6500 C.ar 1 UNK 0.0653 5 C4 -1.5470 -2.9660 0.7160 C.ar 1 UNK 0.0155 6 C5 -0.3630 -2.2570 0.5000 C.ar 1 UNK -0.0070 7 N -3.9320 -3.0020 0.8560 N.pl3 1 UNK -0.2376 8 C6 -5.2150 -2.3210 0.8170 C.3 1 UNK 0.1123 9 C7 -5.7630 -2.3370 -0.6230 C.3 1 UNK 0.0251 10 H 0.5600 -0.3590 0.0550 H 1 UNK 0.0630 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF02828_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8560 -0.5630 2.0320 C.3 1 UNK 0.1077 2 C1 -1.7280 -1.5810 2.0660 C.3 1 UNK -0.0030 3 C2 -4.5210 -1.6010 0.5120 C.ar 1 UNK 0.0653 4 C3 -4.3640 -2.5070 -0.5430 C.ar 1 UNK 0.0161 5 C4 -5.3390 -3.4730 -0.7920 C.ar 1 UNK 0.0013 6 C5 -6.4770 -3.5400 0.0110 C.ar 1 UNK 0.0001 7 C6 -6.6400 -2.6400 1.0650 C.ar 1 UNK 0.0013 8 C7 -5.6660 -1.6740 1.3140 C.ar 1 UNK 0.0161 9 N -3.5420 -0.6300 0.7630 N.pl3 1 UNK -0.2379 10 H -1.0290 -1.3810 1.2400 H 1 UNK 0.0330 @BOND 1 1 9 1 2 1 2 1 3 2 10 1 4 3 4 ar 5 3 9 1 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF02828_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8560 -0.5630 2.0320 C.3 1 UNK 0.0863 2 C1 -1.7280 -1.5810 2.0660 C.3 1 UNK -0.0049 3 C2 -4.5210 -1.6010 0.5120 C.ar 1 UNK 0.0479 4 C3 -4.3640 -2.5070 -0.5430 C.ar 1 UNK 0.0145 5 C4 -5.3390 -3.4730 -0.7920 C.ar 1 UNK 0.0013 6 C5 -6.4770 -3.5400 0.0110 C.ar 1 UNK 0.0001 7 C6 -6.6400 -2.6400 1.0650 C.ar 1 UNK 0.0013 8 C7 -5.6660 -1.6740 1.3140 C.ar 1 UNK 0.0145 9 C8 -3.2060 0.3540 -0.2670 C.3 1 UNK 0.1122 10 N -3.5420 -0.6300 0.7630 N.pl3 1 UNK -0.3061 11 H -1.0290 -1.3810 1.2400 H 1 UNK 0.0330 @BOND 1 1 10 1 2 1 2 1 3 2 11 1 4 3 4 ar 5 3 10 1 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF02828_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK 0.0232 2 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3058 3 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 4 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0909 5 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0473 6 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0145 7 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0006 8 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0082 9 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0438 10 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0062 11 H 2.5210 -3.5400 0.0670 H 1 UNK 0.0630 @BOND 1 1 4 1 2 2 3 1 3 2 5 1 4 2 4 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 11 1 @MOLECULE FDBF02828_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK 0.0232 2 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3058 3 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 4 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0909 5 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0479 6 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0139 7 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0071 8 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0450 9 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0071 10 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0139 11 H 0.1460 -2.9310 -0.5120 H 1 UNK 0.0630 @BOND 1 1 4 1 2 2 3 1 3 2 5 1 4 2 4 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 11 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF02830_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.0400 2.9360 0.4910 C.3 1 UNK 0.1418 2 C1 7.9130 1.4320 0.7940 C.3 1 UNK 0.0275 3 C2 9.3990 4.8170 0.7390 C.3 1 UNK 0.1422 4 O 9.2920 3.4140 0.9890 O.3 1 UNK -0.3538 5 C3 6.6230 0.8880 0.1540 C.3 1 UNK -0.0238 6 C4 10.7580 5.3240 1.2570 C.3 1 UNK 0.0346 7 H 6.5040 -0.1730 0.4190 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 3 4 1 5 3 6 1 6 5 7 1 @MOLECULE FDBF02830_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.0400 2.9360 0.4910 C.3 1 UNK 0.1421 2 C1 7.9130 1.4320 0.7940 C.3 1 UNK 0.0321 3 C2 9.3990 4.8170 0.7390 C.3 1 UNK 0.1376 4 O 9.2920 3.4140 0.9890 O.3 1 UNK -0.3541 5 C3 6.6230 0.8880 0.1540 C.3 1 UNK 0.0027 6 C4 10.7580 5.3240 1.2570 C.3 1 UNK 0.0058 7 H 10.7960 6.4220 1.1930 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 3 4 1 5 3 6 1 6 6 7 1 @MOLECULE FDBF02830_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1376 2 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3541 3 C1 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0058 4 C2 -3.4640 -3.1600 1.0720 C.3 1 UNK 0.0297 5 C3 -2.2650 -3.9360 0.5230 C.3 1 UNK 0.0026 6 C4 -4.1670 -3.9690 2.1600 C.3 1 UNK 0.0026 7 C5 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.1421 8 H -2.2210 1.2010 -0.8940 H 1 UNK 0.0338 @BOND 1 1 3 1 2 1 2 1 3 2 7 1 4 3 8 1 5 4 5 1 6 4 7 1 7 4 6 1 @MOLECULE FDBF02831_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1975 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK -0.0077 3 N -2.4690 1.2450 -1.1450 N.3 1 UNK -0.2719 4 C2 -3.6620 1.9210 -0.6370 C.3 1 UNK 0.0722 5 C3 -4.3840 2.3410 -1.9090 C.3 1 UNK 0.0188 6 C4 -3.2940 2.4410 -2.9720 C.3 1 UNK 0.0188 7 C5 -2.0030 2.0780 -2.2530 C.3 1 UNK 0.0722 8 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.2189 9 C6 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0864 10 H 0.5670 0.2590 -0.0120 H 1 UNK 0.0327 @BOND 1 1 9 1 2 1 8 1 3 2 9 1 4 2 10 1 5 3 7 1 6 3 4 1 7 3 9 1 8 4 5 1 9 5 6 1 10 6 7 1 @MOLECULE FDBF02831_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1530 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0200 3 N -2.4690 1.2450 -1.1450 N.3 1 UNK -0.2717 4 C2 -3.6620 1.9210 -0.6370 C.3 1 UNK 0.0722 5 C3 -4.3840 2.3410 -1.9090 C.3 1 UNK 0.0188 6 C4 -3.2940 2.4410 -2.9720 C.3 1 UNK 0.0188 7 C5 -2.0030 2.0780 -2.2530 C.3 1 UNK 0.0722 8 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3806 9 C6 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0870 10 H -2.9090 -1.6170 1.3780 H 1 UNK 0.2105 @BOND 1 1 9 1 2 1 8 1 3 2 9 1 4 3 7 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 10 1 @MOLECULE FDBF02832_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1538 2 N -2.4690 1.2450 -1.1450 N.3 1 UNK -0.2752 3 C1 -3.6620 1.9210 -0.6370 C.3 1 UNK 0.0719 4 C2 -4.3840 2.3410 -1.9090 C.3 1 UNK 0.0187 5 C3 -3.2940 2.4410 -2.9720 C.3 1 UNK 0.0187 6 C4 -2.0030 2.0780 -2.2530 C.3 1 UNK 0.0719 7 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3500 8 C5 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0650 9 C6 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.1741 10 H -0.5800 0.5750 -0.5740 H 1 UNK 0.0510 @BOND 1 1 8 1 2 1 7 1 3 2 6 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 9 1 10 8 10 1 @MOLECULE FDBF02832_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1590 2 N -2.4690 1.2450 -1.1450 N.3 1 UNK -0.2706 3 C1 -3.6620 1.9210 -0.6370 C.3 1 UNK 0.0722 4 C2 -4.3840 2.3410 -1.9090 C.3 1 UNK 0.0188 5 C3 -3.2940 2.4410 -2.9720 C.3 1 UNK 0.0188 6 C4 -2.0030 2.0780 -2.2530 C.3 1 UNK 0.0722 7 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3568 8 C5 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.1045 9 C6 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.1169 10 H -3.3450 -2.7740 1.2240 H 1 UNK 0.0650 @BOND 1 1 8 1 2 1 7 1 3 2 6 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 9 1 10 9 10 1 @MOLECULE FDBF02833_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1577 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK -0.0078 3 N -2.4690 1.2450 -1.1450 N.3 1 UNK -0.2720 4 C2 -3.6620 1.9210 -0.6370 C.3 1 UNK 0.0722 5 C3 -4.3840 2.3410 -1.9090 C.3 1 UNK 0.0188 6 C4 -3.2940 2.4410 -2.9720 C.3 1 UNK 0.0188 7 C5 -2.0030 2.0780 -2.2530 C.3 1 UNK 0.0722 8 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3497 9 C6 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0830 10 C7 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.1742 11 H 0.5670 0.2590 -0.0120 H 1 UNK 0.0327 @BOND 1 1 9 1 2 1 8 1 3 2 9 1 4 2 11 1 5 3 7 1 6 3 4 1 7 3 9 1 8 4 5 1 9 5 6 1 10 6 7 1 11 8 10 1 @MOLECULE FDBF02833_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1575 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0200 3 N -2.4690 1.2450 -1.1450 N.3 1 UNK -0.2717 4 C2 -3.6620 1.9210 -0.6370 C.3 1 UNK 0.0722 5 C3 -4.3840 2.3410 -1.9090 C.3 1 UNK 0.0188 6 C4 -3.2940 2.4410 -2.9720 C.3 1 UNK 0.0188 7 C5 -2.0030 2.0780 -2.2530 C.3 1 UNK 0.0722 8 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3568 9 C6 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0873 10 C7 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.1169 11 H -3.3450 -2.7740 1.2240 H 1 UNK 0.0650 @BOND 1 1 9 1 2 1 8 1 3 2 9 1 4 3 7 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 10 1 11 10 11 1 @MOLECULE FDBF02835_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK -0.0246 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.1119 3 C2 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0653 4 C3 1.3370 1.4560 2.2370 C.ar 1 UNK 0.0161 5 C4 1.9210 2.5560 2.8650 C.ar 1 UNK 0.0013 6 C5 2.5730 3.5270 2.1060 C.ar 1 UNK 0.0001 7 C6 2.6420 3.3970 0.7180 C.ar 1 UNK 0.0013 8 C7 2.0590 2.2970 0.0910 C.ar 1 UNK 0.0161 9 C8 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0188 10 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.2376 11 H -2.3560 -0.7320 0.6810 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 11 1 3 2 9 1 4 2 10 1 5 3 8 ar 6 3 10 1 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar @MOLECULE FDBF02835_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK -0.0027 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.1079 3 C2 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0653 4 C3 1.3370 1.4560 2.2370 C.ar 1 UNK 0.0161 5 C4 1.9210 2.5560 2.8650 C.ar 1 UNK 0.0013 6 C5 2.5730 3.5270 2.1060 C.ar 1 UNK 0.0001 7 C6 2.6420 3.3970 0.7180 C.ar 1 UNK 0.0013 8 C7 2.0590 2.2970 0.0910 C.ar 1 UNK 0.0161 9 C8 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0007 10 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.2379 11 H -2.2210 1.2010 -0.8940 H 1 UNK 0.0333 @BOND 1 1 9 1 2 2 9 1 3 2 10 1 4 3 8 ar 5 3 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 11 1 @MOLECULE FDBF02835_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.0018 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0870 3 C2 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0446 4 C3 1.3370 1.4560 2.2370 C.ar 1 UNK 0.0143 5 C4 1.9210 2.5560 2.8650 C.ar 1 UNK 0.0013 6 C5 2.5730 3.5270 2.1060 C.ar 1 UNK 0.0001 7 C6 2.6420 3.3970 0.7180 C.ar 1 UNK 0.0013 8 C7 2.0590 2.2970 0.0910 C.ar 1 UNK 0.0143 9 C8 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0212 10 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.3326 11 H 1.1530 -0.7970 0.4690 H 1 UNK 0.1468 @BOND 1 1 9 1 2 2 9 1 3 2 10 1 4 3 8 ar 5 3 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 10 11 1 @MOLECULE FDBF02835_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK -0.0246 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0905 3 C2 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0479 4 C3 1.3370 1.4560 2.2370 C.ar 1 UNK 0.0145 5 C4 1.9210 2.5560 2.8650 C.ar 1 UNK 0.0013 6 C5 2.5730 3.5270 2.1060 C.ar 1 UNK 0.0001 7 C6 2.6420 3.3970 0.7180 C.ar 1 UNK 0.0013 8 C7 2.0590 2.2970 0.0910 C.ar 1 UNK 0.0145 9 C8 1.2630 -1.1340 0.5510 C.3 1 UNK 0.1122 10 C9 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0169 11 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.3058 12 H -2.3560 -0.7320 0.6810 H 1 UNK 0.0313 @BOND 1 1 10 1 2 1 12 1 3 2 10 1 4 2 11 1 5 3 8 ar 6 3 11 1 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 11 1 @MOLECULE FDBF02835_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.0018 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0904 3 C2 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0476 4 C3 1.3370 1.4560 2.2370 C.ar 1 UNK 0.0145 5 C4 1.9210 2.5560 2.8650 C.ar 1 UNK 0.0013 6 C5 2.5730 3.5270 2.1060 C.ar 1 UNK 0.0001 7 C6 2.6420 3.3970 0.7180 C.ar 1 UNK 0.0013 8 C7 2.0590 2.2970 0.0910 C.ar 1 UNK 0.0145 9 C8 1.2630 -1.1340 0.5510 C.3 1 UNK 0.0648 10 C9 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0214 11 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.3115 12 H 2.1060 -1.4310 -0.0910 H 1 UNK 0.0538 @BOND 1 1 10 1 2 2 10 1 3 2 11 1 4 3 8 ar 5 3 11 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 12 1 12 9 11 1 @MOLECULE FDBF02835_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK -0.0028 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0866 3 C2 1.4060 1.3260 0.8500 C.ar 1 UNK 0.0479 4 C3 1.3370 1.4560 2.2370 C.ar 1 UNK 0.0145 5 C4 1.9210 2.5560 2.8650 C.ar 1 UNK 0.0013 6 C5 2.5730 3.5270 2.1060 C.ar 1 UNK 0.0001 7 C6 2.6420 3.3970 0.7180 C.ar 1 UNK 0.0013 8 C7 2.0590 2.2970 0.0910 C.ar 1 UNK 0.0145 9 C8 1.2630 -1.1340 0.5510 C.3 1 UNK 0.1122 10 C9 -1.4520 1.0660 -0.1190 C.3 1 UNK -0.0026 11 N 0.8190 0.2210 0.2200 N.pl3 1 UNK -0.3061 12 H -2.2210 1.2010 -0.8940 H 1 UNK 0.0332 @BOND 1 1 10 1 2 2 10 1 3 2 11 1 4 3 8 ar 5 3 11 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 11 1 12 10 12 1 @MOLECULE FDBF02835_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4750 1.1310 -1.7800 C.3 1 UNK 0.0018 2 C1 5.0370 0.6320 -2.0140 C.3 1 UNK 0.0212 3 C2 6.4280 -1.8150 -0.1380 C.ar 1 UNK 0.0446 4 C3 7.4600 -1.9370 -1.0740 C.ar 1 UNK 0.0143 5 C4 8.7050 -2.4430 -0.6950 C.ar 1 UNK 0.0013 6 C5 8.9220 -2.8450 0.6250 C.ar 1 UNK 0.0001 7 C6 7.8900 -2.7460 1.5610 C.ar 1 UNK 0.0013 8 C7 6.6480 -2.2320 1.1780 C.ar 1 UNK 0.0143 9 C8 4.9960 -0.9020 -1.8820 C.3 1 UNK 0.0870 10 N 5.2310 -1.2940 -0.5010 N.pl3 1 UNK -0.3326 11 H 4.4250 -1.1960 0.2410 H 1 UNK 0.1468 @BOND 1 1 2 1 2 2 9 1 3 3 4 ar 4 3 10 1 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 11 10 11 1 @MOLECULE FDBF02836_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.1280 4.0590 -1.8350 O.3 1 UNK -0.3640 2 Al 3.8450 5.2370 -1.4730 Al 1 UNK 0.7214 3 O1 4.2380 6.7660 -0.6480 O.3 1 UNK -0.3640 4 H 2.8120 5.0040 -1.7680 H 1 UNK 0.0066 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 @MOLECULE FDBF02836_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4310 0.1840 0.0080 O.3 1 UNK -0.5035 2 Al 0.0230 -0.8470 -0.0060 Al 1 UNK 0.7069 3 O1 -1.2650 -1.6940 0.0010 O.3 1 UNK -0.3694 4 H 2.3300 -0.4510 0.0030 H 1 UNK 0.1660 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF02836_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1395 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.1075 3 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3514 4 C2 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0264 5 N 0.8190 0.2210 0.2200 N.3 1 UNK -0.1316 6 C3 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.1741 7 H -2.2210 1.2010 -0.8940 H 1 UNK 0.0355 @BOND 1 1 4 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 @MOLECULE FDBF02836_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1437 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.0867 3 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3511 4 C2 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0505 5 N 0.8190 0.2210 0.2200 N.3 1 UNK -0.2454 6 C3 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.1741 7 H 1.1530 -0.7970 0.4690 H 1 UNK 0.1413 @BOND 1 1 4 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 5 7 1 @MOLECULE FDBF02836_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0320 0.2540 1.0460 C.3 1 UNK 0.1433 2 C1 -0.2370 0.3820 -0.7530 C.3 1 UNK 0.1119 3 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3582 4 C2 -1.4520 1.0660 -0.1190 C.3 1 UNK 0.0525 5 N 0.8190 0.2210 0.2200 N.3 1 UNK -0.1313 6 C3 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.1168 7 H -3.3450 -2.7740 1.2240 H 1 UNK 0.0650 @BOND 1 1 4 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 6 7 1 @MOLECULE FDBF02838_H_10 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1560 -1.3730 -0.4960 C.3 1 UNK -0.0045 2 C1 1.6860 -0.3180 1.7270 C.3 1 UNK 0.0573 3 C2 2.1090 -0.4180 3.1960 C.3 1 UNK 0.0173 4 C3 -0.5010 0.0340 0.1860 C.3 1 UNK -0.0211 5 C4 0.1710 -0.0060 1.6230 C.3 1 UNK 0.0117 6 N 2.4940 0.7220 1.0870 N.3 1 UNK -0.2716 7 C5 3.9140 0.3860 1.1680 C.3 1 UNK 0.0896 8 C6 2.2380 2.0200 1.7100 C.3 1 UNK 0.0896 9 H -0.0300 0.8650 -0.3600 H 1 UNK 0.0316 @BOND 1 1 4 1 2 2 6 1 3 2 5 1 4 2 3 1 5 4 9 1 6 4 5 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF02838_H_11 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6930 -0.7890 0.0170 C.3 1 UNK -0.0733 2 N 6.9420 0.0070 0.0270 N.4 1 UNK 0.3857 3 C1 7.0550 0.8650 -1.2420 C.3 1 UNK -0.0960 4 C2 6.9810 0.9480 1.2410 C.3 1 UNK -0.0960 5 C3 8.1740 -0.9070 0.0940 C.3 1 UNK -0.0960 6 C4 3.1430 -0.6390 -0.0040 C.3 1 UNK -0.0067 7 C5 4.4720 0.1220 0.0160 C.3 1 UNK -0.0226 8 C6 1.9530 0.3250 -0.0160 C.3 1 UNK -0.0265 9 H 0.9990 -0.2220 -0.0520 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 5 1 5 2 4 1 6 6 8 1 7 6 7 1 8 8 9 1 @MOLECULE FDBF02838_H_12 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK -0.0003 2 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.2169 3 C1 0.2150 0.8140 1.0230 C.3 1 UNK -0.0050 4 C2 -1.0240 -0.1040 0.9230 C.3 1 UNK -0.0028 5 C3 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0845 6 C4 3.1490 1.9290 -0.7740 C.3 1 UNK 0.1074 7 H -0.1100 1.8640 0.9740 H 1 UNK 0.0330 @BOND 1 1 4 1 2 2 6 1 3 2 5 1 4 3 5 1 5 3 4 1 6 3 7 1 @MOLECULE FDBF02838_H_13 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK -0.0045 2 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.2165 3 C1 0.2150 0.8140 1.0230 C.3 1 UNK 0.0146 4 C2 -1.0240 -0.1040 0.9230 C.3 1 UNK -0.0210 5 C3 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0884 6 C4 3.1490 1.9290 -0.7740 C.3 1 UNK 0.1075 7 H -1.5530 0.0590 -0.0270 H 1 UNK 0.0316 @BOND 1 1 4 1 2 2 6 1 3 2 5 1 4 3 5 1 5 3 4 1 6 4 7 1 @MOLECULE FDBF02838_H_14 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9960 0.1860 -0.8790 N.3 1 UNK -0.2716 2 C 3.3370 1.5050 -0.3490 C.3 1 UNK 0.0896 3 C1 4.1980 -0.5080 -1.3380 C.3 1 UNK 0.0896 4 C2 0.7050 0.9550 -1.4900 C.3 1 UNK 0.0117 5 C3 -0.0640 0.2900 -0.2710 C.3 1 UNK -0.0211 6 C4 2.0300 0.3100 -1.9730 C.3 1 UNK 0.0573 7 C5 2.6640 1.1620 -3.0780 C.3 1 UNK 0.0173 8 C6 -0.5390 -1.1490 -0.7870 C.3 1 UNK -0.0045 9 H -0.9260 0.9380 -0.0510 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 3 1 3 1 2 1 4 4 6 1 5 4 5 1 6 5 8 1 7 5 9 1 8 6 7 1 @MOLECULE FDBF02838_H_15 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9960 0.1860 -0.8790 N.3 1 UNK -0.2716 2 C 3.3370 1.5050 -0.3490 C.3 1 UNK 0.0896 3 C1 4.1980 -0.5080 -1.3380 C.3 1 UNK 0.0896 4 C2 0.7050 0.9550 -1.4900 C.3 1 UNK 0.0156 5 C3 -0.0640 0.2900 -0.2710 C.3 1 UNK -0.0031 6 C4 2.0300 0.3100 -1.9730 C.3 1 UNK 0.0576 7 C5 2.6640 1.1620 -3.0780 C.3 1 UNK 0.0173 8 C6 -0.5390 -1.1490 -0.7870 C.3 1 UNK -0.0263 9 H -1.0850 -1.6820 0.0050 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 3 1 3 1 2 1 4 4 6 1 5 4 5 1 6 5 8 1 7 6 7 1 8 8 9 1 @MOLECULE FDBF02838_H_16 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9960 0.1860 -0.8790 N.3 1 UNK -0.2716 2 C 3.3370 1.5050 -0.3490 C.3 1 UNK 0.0896 3 C1 4.1980 -0.5080 -1.3380 C.3 1 UNK 0.0896 4 C2 0.7050 0.9550 -1.4900 C.3 1 UNK 0.0156 5 C3 -0.0640 0.2900 -0.2710 C.3 1 UNK -0.0031 6 C4 2.0300 0.3100 -1.9730 C.3 1 UNK 0.0576 7 C5 2.6640 1.1620 -3.0780 C.3 1 UNK 0.0173 8 C6 -0.5390 -1.1490 -0.7870 C.3 1 UNK -0.0263 9 H -1.1450 -1.1640 -1.7040 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 3 1 3 1 2 1 4 4 6 1 5 4 5 1 6 5 8 1 7 6 7 1 8 8 9 1 @MOLECULE FDBF02838_H_17 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.8470 4.9850 -0.7990 C.3 1 UNK 0.0171 2 C1 16.1080 6.4970 -0.9190 C.3 1 UNK 0.0014 3 C2 17.2920 6.7370 -1.8730 C.3 1 UNK 0.0000 4 N 14.4150 3.2980 0.2890 N.3 1 UNK -0.2963 5 C3 14.6520 4.7420 0.1410 C.3 1 UNK 0.0686 6 C4 15.3370 2.7380 1.2900 C.3 1 UNK 0.0859 7 H 13.3740 3.1380 0.6070 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 4 5 1 5 4 7 1 6 4 6 1 @MOLECULE FDBF02838_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6570 0.4520 -0.0400 C.3 1 UNK 0.0015 2 C1 -0.6270 -0.3840 -0.0370 C.3 1 UNK 0.0188 3 N -3.1090 -0.3630 -0.0210 N.3 1 UNK -0.2226 4 C2 -4.3040 0.4680 0.0040 C.3 1 UNK 0.0630 5 C3 1.8960 -0.4430 -0.0280 C.3 1 UNK 0.0000 6 C4 -1.9040 0.4580 -0.0210 C.3 1 UNK 0.0883 7 H -5.2250 -0.1340 0.0110 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 5 1 3 2 6 1 4 3 6 1 5 3 4 1 6 4 7 1 @MOLECULE FDBF02838_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5760 -0.5350 -0.1330 C.3 1 UNK -0.0263 2 C1 3.1410 1.1280 -0.9610 C.3 1 UNK 0.0887 3 N 2.2670 2.0220 -0.2110 N.3 1 UNK -0.2165 4 C2 5.3010 -0.1720 -0.9010 C.3 1 UNK -0.0031 5 C3 4.3760 0.7740 -0.1330 C.3 1 UNK 0.0185 6 C4 0.8960 1.9490 -0.7190 C.3 1 UNK 0.1075 7 H 7.2150 -1.2570 -0.6630 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 7 1 3 2 3 1 4 2 5 1 5 3 6 1 6 4 5 1 @MOLECULE FDBF02838_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.9520 -3.2750 -0.4510 C.3 1 UNK 0.0131 2 C1 11.2640 -1.7680 -0.3550 C.3 1 UNK 0.0011 3 C2 11.9170 -1.4670 1.0060 C.3 1 UNK 0.0000 4 C3 12.2230 -1.3550 -1.4880 C.3 1 UNK 0.0000 5 C4 10.1860 -3.5840 -1.7530 C.3 1 UNK 0.0510 6 N 9.9210 -5.0270 -1.8490 N.3 1 UNK -0.2222 7 C5 11.1510 -5.7400 -2.2240 C.3 1 UNK 0.1070 8 H 9.2350 -3.0330 -1.7680 H 1 UNK 0.0499 @BOND 1 1 5 1 2 1 2 1 3 2 4 1 4 2 3 1 5 5 6 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF02838_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4690 1.6150 -0.6040 C.3 1 UNK -0.0263 2 C1 0.5110 1.6610 0.5690 C.3 1 UNK -0.0031 3 N 4.3190 1.6750 0.7420 N.3 1 UNK -0.2703 4 C2 4.5700 2.9420 -0.0880 C.3 1 UNK 0.0897 5 C3 5.3320 1.6530 1.8950 C.3 1 UNK 0.0897 6 C4 1.9610 1.6400 0.0850 C.3 1 UNK 0.0170 7 C5 2.9290 1.6500 1.2580 C.3 1 UNK 0.0722 8 H -1.5120 1.6050 -0.2550 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 2 1 3 2 6 1 4 3 4 1 5 3 7 1 6 3 5 1 7 6 7 1 @MOLECULE FDBF02838_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4690 1.6150 -0.6040 C.3 1 UNK -0.0001 2 C1 0.5110 1.6610 0.5690 C.3 1 UNK -0.0022 3 N 4.3190 1.6750 0.7420 N.4 1 UNK 0.3841 4 C2 4.5700 2.9420 -0.0880 C.3 1 UNK -0.1008 5 C3 5.3320 1.6530 1.8950 C.3 1 UNK -0.1008 6 C4 1.9610 1.6400 0.0850 C.3 1 UNK -0.0228 7 C5 2.9290 1.6500 1.2580 C.3 1 UNK -0.0776 8 H 4.5140 0.8030 0.1000 H 1 UNK -0.0799 @BOND 1 1 2 1 2 2 6 1 3 3 4 1 4 3 8 1 5 3 7 1 6 3 5 1 7 6 7 1 @MOLECULE FDBF02838_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3050 0.1430 0.2850 C.3 1 UNK 0.0354 2 N 1.0910 1.0920 -0.8070 N.3 1 UNK -0.2753 3 C1 -0.2740 1.6150 -0.7700 C.3 1 UNK 0.0894 4 C2 1.3590 0.4560 -2.0970 C.3 1 UNK 0.0894 5 C3 3.8700 0.6110 0.4800 C.3 1 UNK 0.0010 6 C4 3.6550 1.3540 1.8020 C.3 1 UNK 0.0000 7 C5 3.9620 1.6180 -0.6670 C.3 1 UNK 0.0000 8 C6 2.7400 -0.4180 0.2730 C.3 1 UNK 0.0116 9 H 0.5950 -0.6910 0.1810 H 1 UNK 0.0484 @BOND 1 1 2 1 2 1 9 1 3 1 8 1 4 2 4 1 5 2 3 1 6 5 7 1 7 5 8 1 8 5 6 1 @MOLECULE FDBF02838_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3710 -1.4300 1.4830 C.3 1 UNK 0.0460 2 C1 -5.3400 -0.8470 0.2360 C.3 1 UNK 0.0719 3 C2 -4.1690 0.8360 1.4880 C.3 1 UNK 0.0894 4 N -4.0290 -0.3900 0.7010 N.3 1 UNK -0.2755 5 C3 -5.1810 -1.7920 -0.9540 C.3 1 UNK 0.0173 6 C4 -6.5380 -2.2990 -1.4420 C.3 1 UNK 0.0014 7 C5 -6.3910 -3.2120 -2.6490 C.3 1 UNK 0.0000 8 H -2.2830 -1.2690 1.4890 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 8 1 3 2 5 1 4 2 4 1 5 3 4 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF02838_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1560 -1.3730 -0.4960 C.3 1 UNK -0.0263 2 C1 1.6860 -0.3180 1.7270 C.3 1 UNK 0.0576 3 C2 2.1090 -0.4180 3.1960 C.3 1 UNK 0.0173 4 C3 -0.5010 0.0340 0.1860 C.3 1 UNK -0.0031 5 C4 0.1710 -0.0060 1.6230 C.3 1 UNK 0.0156 6 N 2.4940 0.7220 1.0870 N.3 1 UNK -0.2716 7 C5 3.9140 0.3860 1.1680 C.3 1 UNK 0.0896 8 C6 2.2380 2.0200 1.7100 C.3 1 UNK 0.0896 9 H 0.9330 -1.5060 -0.5780 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 4 1 3 2 6 1 4 2 5 1 5 2 3 1 6 4 5 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF02838_H_9 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1560 -1.3730 -0.4960 C.3 1 UNK -0.0263 2 C1 1.6860 -0.3180 1.7270 C.3 1 UNK 0.0576 3 C2 2.1090 -0.4180 3.1960 C.3 1 UNK 0.0173 4 C3 -0.5010 0.0340 0.1860 C.3 1 UNK -0.0031 5 C4 0.1710 -0.0060 1.6230 C.3 1 UNK 0.0156 6 N 2.4940 0.7220 1.0870 N.3 1 UNK -0.2716 7 C5 3.9140 0.3860 1.1680 C.3 1 UNK 0.0896 8 C6 2.2380 2.0200 1.7100 C.3 1 UNK 0.0896 9 H -0.5840 -2.2670 -0.0190 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 4 1 3 2 6 1 4 2 5 1 5 2 3 1 6 4 5 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF02839_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8680 0.2660 -0.3320 O.3 1 UNK -0.4366 2 C -2.1410 0.4610 0.1240 C.2 1 UNK 0.4410 3 O1 -2.5930 0.0050 1.1690 O.2 1 UNK -0.2228 4 N -2.8540 1.2430 -0.7500 N.am 1 UNK -0.0475 5 C1 -0.2520 -0.9640 0.0420 C.3 1 UNK 0.1665 6 C2 -1.1020 -2.1290 -0.4490 C.3 1 UNK 0.0470 7 C3 1.1820 -0.9770 -0.4770 C.3 1 UNK 0.0175 8 H 1.7460 -0.1100 -0.1040 H 1 UNK 0.0349 @BOND 1 1 5 1 2 1 2 1 3 2 4 am 4 2 3 2 5 5 7 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF02839_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6390 0.6520 -1.0310 O.3 1 UNK -0.4410 2 C 9.8860 1.4210 0.0380 C.2 1 UNK 0.4174 3 O1 10.6580 1.1240 0.9370 O.2 1 UNK -0.2248 4 N 9.1740 2.5620 -0.0060 N.am 1 UNK -0.1970 5 C1 10.3440 -0.6050 -1.0380 C.3 1 UNK 0.1379 6 C2 11.8700 -0.3930 -1.0830 C.3 1 UNK 0.0437 7 C3 9.9290 -1.3720 -2.3070 C.3 1 UNK 0.0437 8 C4 9.9710 -1.4760 0.1800 C.3 1 UNK 0.0437 9 H 9.2930 3.2880 0.8110 H 1 UNK 0.1763 @BOND 1 1 5 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 9 1 6 5 7 1 7 5 6 1 8 5 8 1 @MOLECULE FDBF02840_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6390 0.6520 -1.0310 O.3 1 UNK -0.4652 2 C 9.8860 1.4210 0.0380 C.2 1 UNK 0.4182 3 O1 10.6580 1.1240 0.9370 O.2 1 UNK -0.2248 4 N 9.1740 2.5620 -0.0060 N.am 1 UNK -0.1640 5 C1 9.3320 3.5210 1.0730 C.3 1 UNK 0.1450 6 C2 10.2160 4.6740 0.6120 C.ar 1 UNK -0.0004 7 C3 11.2860 5.0860 1.4100 C.ar 1 UNK -0.0026 8 C4 12.1090 6.1340 0.9880 C.ar 1 UNK -0.0003 9 C5 11.8600 6.7690 -0.2310 C.ar 1 UNK -0.0000 10 C6 10.7840 6.3630 -1.0250 C.ar 1 UNK -0.0003 11 C7 9.9620 5.3150 -0.6040 C.ar 1 UNK -0.0026 12 H 10.1770 -0.3070 -1.0360 H 1 UNK 0.2968 @BOND 1 1 12 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 5 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02840_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.6510 -0.4900 -3.4800 C.ar 1 UNK -0.0003 2 C1 -7.9350 -0.2570 -2.9810 C.ar 1 UNK -0.0000 3 C2 -8.1450 -0.1810 -1.6010 C.ar 1 UNK -0.0003 4 C3 -7.0710 -0.3380 -0.7210 C.ar 1 UNK -0.0029 5 C4 -5.7870 -0.5700 -1.2220 C.ar 1 UNK -0.0064 6 C5 -5.5770 -0.6470 -2.6000 C.ar 1 UNK -0.0029 7 C6 -4.6070 -0.7460 -0.2700 C.3 1 UNK 0.0994 8 N -4.9430 -1.7200 0.7520 N.am 1 UNK -0.1673 9 C7 -4.7230 -3.0240 0.4980 C.2 1 UNK 0.4629 10 O -5.1060 -3.7830 1.5350 O.co2 1 UNK -0.2207 11 O1 -4.2410 -3.4570 -0.5380 O.co2 1 UNK -0.2207 12 H -4.3030 0.2130 0.1760 H 1 UNK 0.0592 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 7 12 1 9 7 8 1 10 8 9 am 11 9 11 ar 12 9 10 ar @MOLECULE FDBF02841_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6390 0.6520 -1.0310 O.3 1 UNK -0.4408 2 C 9.8860 1.4210 0.0380 C.2 1 UNK 0.4206 3 O1 10.6580 1.1240 0.9370 O.2 1 UNK -0.2246 4 N 9.1740 2.5620 -0.0060 N.am 1 UNK -0.1734 5 C1 9.3320 3.5210 1.0730 C.3 1 UNK 0.0931 6 C2 10.3440 -0.6050 -1.0380 C.3 1 UNK 0.1379 7 C3 11.8700 -0.3930 -1.0830 C.3 1 UNK 0.0437 8 C4 9.9290 -1.3720 -2.3070 C.3 1 UNK 0.0437 9 C5 9.9710 -1.4760 0.1800 C.3 1 UNK 0.0437 10 H 8.3560 3.9020 1.4090 H 1 UNK 0.0559 @BOND 1 1 6 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 5 1 6 5 10 1 7 6 8 1 8 6 7 1 9 6 9 1 @MOLECULE FDBF02842_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6630 3.1920 -1.6350 O.3 1 UNK -0.4714 2 C -0.6740 4.2490 -2.5940 C.3 1 UNK 0.2525 3 O1 5.3090 -0.9440 0.4850 O.2 1 UNK -0.2744 4 C1 4.3560 -0.1710 0.6060 C.2 1 UNK 0.2312 5 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.2516 6 C2 1.9360 0.1290 1.1060 C.2 1 UNK 0.2513 7 O2 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2697 8 C3 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0532 9 C4 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0100 10 C5 4.4240 1.2770 0.0970 C.3 1 UNK 0.0881 11 C6 4.8550 2.1540 1.2900 C.3 1 UNK 0.0135 12 C7 5.5230 1.3470 -0.9870 C.3 1 UNK 0.0135 13 C8 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0006 14 C9 1.7150 3.3010 -1.7380 C.ar 1 UNK 0.0366 15 C10 0.5520 2.7380 -1.2260 C.ar 1 UNK 0.1389 16 C11 0.6370 1.7040 -0.2980 C.ar 1 UNK 0.0411 17 H 3.1780 -1.4350 1.8790 H 1 UNK 0.1578 @BOND 1 1 2 1 2 1 15 1 3 3 4 2 4 4 10 1 5 4 5 am 6 5 6 am 7 5 17 1 8 6 8 1 9 6 7 2 10 8 9 ar 11 8 16 ar 12 9 13 ar 13 9 10 1 14 10 12 1 15 10 11 1 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF02843_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3090 -0.9440 0.4850 O.2 1 UNK -0.2741 2 C 4.3560 -0.1710 0.6060 C.2 1 UNK 0.2345 3 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.2244 4 C1 1.9360 0.1290 1.1060 C.2 1 UNK 0.2545 5 O1 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2695 6 C2 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0498 7 C3 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0102 8 C4 4.4240 1.2770 0.0970 C.3 1 UNK 0.0883 9 C5 4.8550 2.1540 1.2900 C.3 1 UNK 0.0135 10 C6 5.5230 1.3470 -0.9870 C.3 1 UNK 0.0135 11 C7 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0043 12 C8 1.7150 3.3010 -1.7380 C.ar 1 UNK -0.0086 13 C9 0.5520 2.7380 -1.2260 C.ar 1 UNK -0.0449 14 C10 0.6370 1.7040 -0.2980 C.ar 1 UNK -0.0041 15 C11 3.1800 -1.7340 2.0760 C.3 1 UNK 0.1231 16 H -0.4310 3.1050 -1.5570 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 am 5 3 15 1 6 4 6 1 7 4 5 2 8 6 7 ar 9 6 14 ar 10 7 11 ar 11 7 8 1 12 8 10 1 13 8 9 1 14 11 12 ar 15 12 13 ar 16 13 16 1 17 13 14 ar @MOLECULE FDBF02843_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3090 -0.9440 0.4850 O.2 1 UNK -0.2742 2 C 4.3560 -0.1710 0.6060 C.2 1 UNK 0.2341 3 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.2305 4 C1 1.9360 0.1290 1.1060 C.2 1 UNK 0.2541 5 O1 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2695 6 C2 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0504 7 C3 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0102 8 C4 4.4240 1.2770 0.0970 C.3 1 UNK 0.0883 9 C5 4.8550 2.1540 1.2900 C.3 1 UNK 0.0135 10 C6 5.5230 1.3470 -0.9870 C.3 1 UNK 0.0135 11 C7 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0037 12 C8 1.7150 3.3010 -1.7380 C.ar 1 UNK -0.0003 13 C9 0.5520 2.7380 -1.2260 C.ar 1 UNK 0.0001 14 C10 0.6370 1.7040 -0.2980 C.ar 1 UNK 0.0042 15 C11 3.1800 -1.7340 2.0760 C.3 1 UNK 0.0756 16 H 3.0170 -2.6400 1.4740 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 am 5 3 15 1 6 4 6 1 7 4 5 2 8 6 7 ar 9 6 14 ar 10 7 11 ar 11 7 8 1 12 8 10 1 13 8 9 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 15 16 1 @MOLECULE FDBF02844_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3090 -0.9440 0.4850 O.2 1 UNK -0.2741 2 C 4.3560 -0.1710 0.6060 C.2 1 UNK 0.2344 3 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.2262 4 C1 1.9360 0.1290 1.1060 C.2 1 UNK 0.2544 5 O1 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2695 6 C2 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0498 7 C3 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0102 8 C4 4.4240 1.2770 0.0970 C.3 1 UNK 0.0883 9 C5 4.8550 2.1540 1.2900 C.3 1 UNK 0.0135 10 C6 5.5230 1.3470 -0.9870 C.3 1 UNK 0.0135 11 C7 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0043 12 C8 1.7150 3.3010 -1.7380 C.ar 1 UNK -0.0086 13 C9 0.5520 2.7380 -1.2260 C.ar 1 UNK -0.0449 14 C10 0.6370 1.7040 -0.2980 C.ar 1 UNK -0.0041 15 C11 2.9540 -2.9910 1.2410 C.3 1 UNK 0.0238 16 C12 3.1800 -1.7340 2.0760 C.3 1 UNK 0.1013 17 H -0.4310 3.1050 -1.5570 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 am 5 3 16 1 6 4 6 1 7 4 5 2 8 6 7 ar 9 6 14 ar 10 7 11 ar 11 7 8 1 12 8 10 1 13 8 9 1 14 11 12 ar 15 12 13 ar 16 13 17 1 17 13 14 ar 18 15 16 1 @MOLECULE FDBF02844_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3090 -0.9440 0.4850 O.2 1 UNK -0.2741 2 C 4.3560 -0.1710 0.6060 C.2 1 UNK 0.2344 3 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.2265 4 C1 1.9360 0.1290 1.1060 C.2 1 UNK 0.2544 5 O1 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2695 6 C2 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0504 7 C3 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0102 8 C4 4.4240 1.2770 0.0970 C.3 1 UNK 0.0883 9 C5 4.8550 2.1540 1.2900 C.3 1 UNK 0.0135 10 C6 5.5230 1.3470 -0.9870 C.3 1 UNK 0.0135 11 C7 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0037 12 C8 1.7150 3.3010 -1.7380 C.ar 1 UNK -0.0003 13 C9 0.5520 2.7380 -1.2260 C.ar 1 UNK 0.0001 14 C10 0.6370 1.7040 -0.2980 C.ar 1 UNK 0.0042 15 C11 2.9540 -2.9910 1.2410 C.3 1 UNK -0.0043 16 C12 3.1800 -1.7340 2.0760 C.3 1 UNK 0.0967 17 H 2.0000 -2.9770 0.6940 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 am 5 3 16 1 6 4 6 1 7 4 5 2 8 6 7 ar 9 6 14 ar 10 7 11 ar 11 7 8 1 12 8 10 1 13 8 9 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 15 17 1 18 15 16 1 @MOLECULE FDBF02845_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6630 3.1920 -1.6350 O.3 1 UNK -0.4714 2 C -0.6740 4.2490 -2.5940 C.3 1 UNK 0.2525 3 O1 5.3090 -0.9440 0.4850 O.2 1 UNK -0.2742 4 C1 4.3560 -0.1710 0.6060 C.2 1 UNK 0.2341 5 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.2305 6 C2 1.9360 0.1290 1.1060 C.2 1 UNK 0.2542 7 O2 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2695 8 C3 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0534 9 C4 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0100 10 C5 4.4240 1.2770 0.0970 C.3 1 UNK 0.0883 11 C6 4.8550 2.1540 1.2900 C.3 1 UNK 0.0135 12 C7 5.5230 1.3470 -0.9870 C.3 1 UNK 0.0135 13 C8 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0006 14 C9 1.7150 3.3010 -1.7380 C.ar 1 UNK 0.0366 15 C10 0.5520 2.7380 -1.2260 C.ar 1 UNK 0.1389 16 C11 0.6370 1.7040 -0.2980 C.ar 1 UNK 0.0411 17 C12 3.1800 -1.7340 2.0760 C.3 1 UNK 0.0756 18 H 3.0170 -2.6400 1.4740 H 1 UNK 0.0544 @BOND 1 1 2 1 2 1 15 1 3 3 4 2 4 4 10 1 5 4 5 am 6 5 6 am 7 5 17 1 8 6 8 1 9 6 7 2 10 8 9 ar 11 8 16 ar 12 9 13 ar 13 9 10 1 14 10 12 1 15 10 11 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 17 18 1 @MOLECULE FDBF02846_H_1 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6630 3.1920 -1.6350 O.3 1 UNK -0.4714 2 C -0.6740 4.2490 -2.5940 C.3 1 UNK 0.2525 3 O1 5.3090 -0.9440 0.4850 O.2 1 UNK -0.2741 4 C1 4.3560 -0.1710 0.6060 C.2 1 UNK 0.2344 5 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.2265 6 C2 1.9360 0.1290 1.1060 C.2 1 UNK 0.2545 7 O2 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2695 8 C3 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0535 9 C4 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0100 10 C5 4.4240 1.2770 0.0970 C.3 1 UNK 0.0883 11 C6 4.8550 2.1540 1.2900 C.3 1 UNK 0.0135 12 C7 5.5230 1.3470 -0.9870 C.3 1 UNK 0.0135 13 C8 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0006 14 C9 1.7150 3.3010 -1.7380 C.ar 1 UNK 0.0366 15 C10 0.5520 2.7380 -1.2260 C.ar 1 UNK 0.1389 16 C11 0.6370 1.7040 -0.2980 C.ar 1 UNK 0.0411 17 C12 2.9540 -2.9910 1.2410 C.3 1 UNK -0.0043 18 C13 3.1800 -1.7340 2.0760 C.3 1 UNK 0.0967 19 H 2.0000 -2.9770 0.6940 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 15 1 3 3 4 2 4 4 10 1 5 4 5 am 6 5 6 am 7 5 18 1 8 6 8 1 9 6 7 2 10 8 9 ar 11 8 16 ar 12 9 13 ar 13 9 10 1 14 10 12 1 15 10 11 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 17 19 1 20 17 18 1 @MOLECULE FDBF02847_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3090 -0.9440 0.4850 O.2 1 UNK -0.2726 2 C 4.3560 -0.1710 0.6060 C.2 1 UNK 0.2510 3 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.1407 4 C1 1.9360 0.1290 1.1060 C.2 1 UNK 0.2710 5 O1 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2679 6 C2 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0513 7 C3 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0101 8 C4 4.4240 1.2770 0.0970 C.3 1 UNK 0.0898 9 C5 4.8550 2.1540 1.2900 C.3 1 UNK 0.0136 10 C6 5.5230 1.3470 -0.9870 C.3 1 UNK 0.0136 11 C7 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0043 12 C8 1.7150 3.3010 -1.7380 C.ar 1 UNK -0.0086 13 C9 0.5520 2.7380 -1.2260 C.ar 1 UNK -0.0449 14 C10 0.6370 1.7040 -0.2980 C.ar 1 UNK -0.0041 15 H -0.4310 3.1050 -1.5570 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 am 5 4 6 1 6 4 5 2 7 6 7 ar 8 6 14 ar 9 7 11 ar 10 7 8 1 11 8 10 1 12 8 9 1 13 11 12 ar 14 12 13 ar 15 13 15 1 16 13 14 ar @MOLECULE FDBF02847_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3090 -0.9440 0.4850 O.2 1 UNK -0.2744 2 C 4.3560 -0.1710 0.6060 C.2 1 UNK 0.2312 3 N 3.1710 -0.5170 1.2720 N.am 1 UNK -0.2516 4 C1 1.9360 0.1290 1.1060 C.2 1 UNK 0.2512 5 O1 0.9030 -0.1860 1.6940 O.2 1 UNK -0.2698 6 C2 1.8910 1.2240 0.1140 C.ar 1 UNK 0.0502 7 C3 3.0740 1.7680 -0.4020 C.ar 1 UNK -0.0102 8 C4 4.4240 1.2770 0.0970 C.3 1 UNK 0.0881 9 C5 4.8550 2.1540 1.2900 C.3 1 UNK 0.0135 10 C6 5.5230 1.3470 -0.9870 C.3 1 UNK 0.0135 11 C7 2.9610 2.8250 -1.3240 C.ar 1 UNK -0.0037 12 C8 1.7150 3.3010 -1.7380 C.ar 1 UNK -0.0003 13 C9 0.5520 2.7380 -1.2260 C.ar 1 UNK 0.0001 14 C10 0.6370 1.7040 -0.2980 C.ar 1 UNK 0.0042 15 H 3.1780 -1.4350 1.8790 H 1 UNK 0.1578 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 am 5 3 15 1 6 4 6 1 7 4 5 2 8 6 7 ar 9 6 14 ar 10 7 11 ar 11 7 8 1 12 8 10 1 13 8 9 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF02848_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0580 2.9660 0.1290 O.2 1 UNK -0.2752 2 C -1.0320 1.7630 0.3960 C.2 1 UNK 0.2213 3 N -1.9440 0.8430 -0.0870 N.am 1 UNK -0.2798 4 C1 -3.0380 1.2250 -0.9730 C.3 1 UNK 0.0934 5 C2 -3.9770 0.0180 -0.9690 C.3 1 UNK 0.0215 6 C3 -2.9970 -1.1530 -0.7870 C.3 1 UNK 0.0215 7 C4 -1.9690 -0.5910 0.1980 C.3 1 UNK 0.0934 8 C5 -3.6500 -2.4620 -0.3550 C.3 1 UNK 0.0018 9 C6 -4.6780 -2.2980 0.7600 C.3 1 UNK 0.0001 10 C7 -5.6980 -1.2160 0.4230 C.3 1 UNK 0.0001 11 C8 -5.0130 0.1190 0.1600 C.3 1 UNK 0.0018 12 C9 0.0420 1.2040 1.2960 C.3 1 UNK 0.0593 13 H 0.9120 0.9070 0.6930 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 8 1 10 6 7 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF02849_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.8200 -7.2380 0.7550 C.3 1 UNK 0.0859 2 C1 16.2220 -6.7050 0.8530 C.2 1 UNK 0.3608 3 O 16.6320 -6.3470 1.9890 O.co2 1 UNK -0.2460 4 O1 16.9150 -6.6280 -0.1980 O.co2 1 UNK -0.2460 5 C2 14.0650 -6.6510 -0.4550 C.3 1 UNK 0.0333 6 C3 10.3830 -7.4900 0.1080 C.ar 1 UNK -0.0003 7 C4 10.1980 -8.5430 -0.7920 C.ar 1 UNK -0.0000 8 C5 11.2610 -8.9770 -1.5890 C.ar 1 UNK -0.0003 9 C6 12.5090 -8.3570 -1.4860 C.ar 1 UNK -0.0043 10 C7 12.6960 -7.3120 -0.5790 C.ar 1 UNK -0.0220 11 C8 11.6330 -6.8730 0.2140 C.ar 1 UNK -0.0043 12 H 14.8120 -8.3380 0.7720 H 1 UNK 0.0433 @BOND 1 1 5 1 2 1 12 1 3 1 2 1 4 2 4 ar 5 2 3 ar 6 5 10 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02849_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0800 -2.3110 0.3060 C.3 1 UNK 0.0382 2 C1 0.1160 -2.7650 -0.4120 C.ar 1 UNK -0.0451 3 C2 -0.7930 -2.9400 -1.4560 C.ar 1 UNK -0.0087 4 C3 -2.1600 -2.7920 -1.2220 C.ar 1 UNK -0.0049 5 C4 -2.6180 -2.4700 0.0550 C.ar 1 UNK -0.0217 6 C5 -1.7090 -2.2950 1.0990 C.ar 1 UNK -0.0049 7 C6 -0.3420 -2.4430 0.8650 C.ar 1 UNK -0.0087 8 C7 -4.5830 -0.8740 0.0960 C.3 1 UNK 0.1187 9 O -6.8230 -1.4850 -0.4290 O.co2 1 UNK -0.2456 10 C8 -6.0560 -0.7500 0.4190 C.2 1 UNK 0.3652 11 O1 -6.5290 -0.0760 1.3240 O.co2 1 UNK -0.2456 12 H 1.1940 -2.8820 -0.5970 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 8 1 3 2 3 ar 4 2 12 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 10 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02849_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0800 -2.3110 0.3060 C.3 1 UNK 0.0333 2 C1 0.1160 -2.7650 -0.4120 C.ar 1 UNK -0.0000 3 C2 -0.7930 -2.9400 -1.4560 C.ar 1 UNK -0.0003 4 C3 -2.1600 -2.7920 -1.2220 C.ar 1 UNK -0.0043 5 C4 -2.6180 -2.4700 0.0550 C.ar 1 UNK -0.0220 6 C5 -1.7090 -2.2950 1.0990 C.ar 1 UNK -0.0043 7 C6 -0.3420 -2.4430 0.8650 C.ar 1 UNK -0.0003 8 C7 -4.5830 -0.8740 0.0960 C.3 1 UNK 0.0859 9 O -6.8230 -1.4850 -0.4290 O.co2 1 UNK -0.2460 10 C8 -6.0560 -0.7500 0.4190 C.2 1 UNK 0.3608 11 O1 -6.5290 -0.0760 1.3240 O.co2 1 UNK -0.2460 12 H -4.0480 -0.1920 0.7730 H 1 UNK 0.0433 @BOND 1 1 5 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 10 1 10 8 12 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02849_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3650 -0.6280 0.6200 C.ar 1 UNK -0.0220 2 C1 3.1440 -1.9870 0.4700 C.ar 1 UNK -0.0043 3 C2 4.0780 -2.7590 -0.2210 C.ar 1 UNK -0.0003 4 C3 5.2200 -2.1600 -0.7520 C.ar 1 UNK -0.0000 5 C4 5.4280 -0.7900 -0.5920 C.ar 1 UNK -0.0003 6 C5 4.4940 -0.0190 0.0990 C.ar 1 UNK -0.0043 7 C6 1.2520 0.7910 0.4580 C.3 1 UNK 0.0859 8 O 1.7340 1.8700 -1.6280 O.co2 1 UNK -0.2460 9 C7 1.7760 2.0170 -0.2790 C.2 1 UNK 0.3608 10 O1 2.1700 3.0420 0.2640 O.co2 1 UNK -0.2460 11 C8 2.3530 0.2080 1.3690 C.3 1 UNK 0.0333 12 H 0.3810 1.0880 1.0610 H 1 UNK 0.0433 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 12 1 10 7 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02849_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3650 -0.6280 0.6200 C.ar 1 UNK -0.0216 2 C1 3.1440 -1.9870 0.4700 C.ar 1 UNK -0.0043 3 C2 4.0780 -2.7590 -0.2210 C.ar 1 UNK -0.0003 4 C3 5.2200 -2.1600 -0.7520 C.ar 1 UNK -0.0000 5 C4 5.4280 -0.7900 -0.5920 C.ar 1 UNK -0.0003 6 C5 4.4940 -0.0190 0.0990 C.ar 1 UNK -0.0043 7 C6 1.2520 0.7910 0.4580 C.3 1 UNK 0.1035 8 O 1.7340 1.8700 -1.6280 O.co2 1 UNK -0.2457 9 C7 1.7760 2.0170 -0.2790 C.2 1 UNK 0.3643 10 O1 2.1700 3.0420 0.2640 O.co2 1 UNK -0.2457 11 C8 2.3530 0.2080 1.3690 C.3 1 UNK 0.0373 12 C9 0.0420 1.2040 1.2960 C.3 1 UNK -0.0148 13 H -0.7420 1.6120 0.6400 H 1 UNK 0.0318 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 12 1 10 7 11 1 11 8 9 ar 12 9 10 ar 13 12 13 1 @MOLECULE FDBF02849_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1540 0.8320 0.4120 C.ar 1 UNK -0.0259 2 C1 -1.8480 0.6390 1.7360 C.ar 1 UNK -0.0046 3 C2 -2.5640 1.3630 2.6900 C.ar 1 UNK -0.0003 4 C3 -3.5590 2.2530 2.2880 C.ar 1 UNK -0.0000 5 C4 -3.8400 2.4200 0.9320 C.ar 1 UNK -0.0003 6 C5 -3.1250 1.6970 -0.0220 C.ar 1 UNK -0.0046 7 C6 0.1080 0.5470 -0.7130 C.3 1 UNK 0.1142 8 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.2457 9 C7 0.1990 2.0060 -1.1500 C.2 1 UNK 0.3649 10 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.2457 11 C8 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.0113 12 H -1.7930 0.2210 -1.6370 H 1 UNK 0.0367 @BOND 1 1 11 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 11 1 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF02849_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1540 0.8320 0.4120 C.ar 1 UNK -0.0259 2 C1 -1.8480 0.6390 1.7360 C.ar 1 UNK -0.0046 3 C2 -2.5640 1.3630 2.6900 C.ar 1 UNK -0.0003 4 C3 -3.5590 2.2530 2.2880 C.ar 1 UNK -0.0000 5 C4 -3.8400 2.4200 0.9320 C.ar 1 UNK -0.0003 6 C5 -3.1250 1.6970 -0.0220 C.ar 1 UNK -0.0046 7 C6 0.1080 0.5470 -0.7130 C.3 1 UNK 0.1142 8 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.2457 9 C7 0.1990 2.0060 -1.1500 C.2 1 UNK 0.3649 10 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.2457 11 C8 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.0113 12 H -1.4850 -1.0520 -0.5040 H 1 UNK 0.0367 @BOND 1 1 11 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 11 1 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF02852_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -7.9370 -0.7640 -0.3780 N.3 1 UNK -0.2946 2 C -6.8240 -1.6470 -0.7460 C.3 1 UNK 0.0904 3 C1 -5.5940 -0.8380 -1.1640 C.3 1 UNK 0.1093 4 N1 -5.2360 0.1300 -0.1230 N.pl3 1 UNK -0.2903 5 C2 -6.3380 0.9640 0.3750 C.3 1 UNK 0.1093 6 C3 -7.5430 0.0960 0.7450 C.3 1 UNK 0.0904 7 N2 -3.7480 2.0070 -0.1940 N.ar 1 UNK -0.2160 8 C4 -3.9410 0.6590 -0.0820 C.ar 1 UNK 0.1347 9 C5 -2.8650 -0.2160 0.0740 C.ar 1 UNK 0.0550 10 C6 -1.6040 0.3450 0.1100 C.ar 1 UNK 0.1031 11 N3 -1.3700 1.6690 0.0020 N.ar 1 UNK -0.2291 12 C7 -2.4710 2.4310 -0.1450 C.ar 1 UNK 0.1410 13 C8 -2.2520 3.9010 -0.2670 C.3 1 UNK 0.0737 14 H -8.8280 -1.3540 -0.1180 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 14 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 1 @MOLECULE FDBF02852_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -7.9370 -0.7640 -0.3780 N.3 1 UNK -0.2144 2 C -6.8240 -1.6470 -0.7460 C.3 1 UNK 0.1102 3 C1 -5.5940 -0.8380 -1.1640 C.3 1 UNK 0.1110 4 N1 -5.2360 0.1300 -0.1230 N.pl3 1 UNK -0.2902 5 C2 -6.3380 0.9640 0.3750 C.3 1 UNK 0.1110 6 C3 -7.5430 0.0960 0.7450 C.3 1 UNK 0.1102 7 N2 -3.7480 2.0070 -0.1940 N.ar 1 UNK -0.2160 8 C4 -3.9410 0.6590 -0.0820 C.ar 1 UNK 0.1340 9 C5 -2.8650 -0.2160 0.0740 C.ar 1 UNK 0.0449 10 C6 -1.6040 0.3450 0.1100 C.ar 1 UNK 0.0408 11 N3 -1.3700 1.6690 0.0020 N.ar 1 UNK -0.2389 12 C7 -2.4710 2.4310 -0.1450 C.ar 1 UNK 0.1402 13 C8 -2.2520 3.9010 -0.2670 C.3 1 UNK 0.0737 14 H -0.7500 -0.3360 0.2320 H 1 UNK 0.0837 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 8 1 6 4 5 1 7 5 6 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 14 1 14 11 12 ar 15 12 13 1 @MOLECULE FDBF02853_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.7400 -0.1410 -2.7240 Cl 1 UNK -0.0809 2 C 7.6160 -0.1540 -1.2350 C.ar 1 UNK 0.0726 3 C1 6.9870 -0.0400 -0.0050 C.ar 1 UNK 0.0796 4 C2 7.7120 -0.0530 1.1770 C.ar 1 UNK -0.0057 5 C3 9.1000 -0.1820 1.1280 C.ar 1 UNK -0.0029 6 C4 9.7460 -0.2970 -0.1030 C.ar 1 UNK 0.0006 7 C5 9.0040 -0.2830 -1.2840 C.ar 1 UNK 0.0127 8 C6 7.0500 0.0690 2.5120 C.3 1 UNK 0.0324 9 O 4.8910 -2.1260 0.1850 O.2 1 UNK -0.2774 10 C7 4.5810 -0.9100 0.1510 C.2 1 UNK 0.2237 11 N 5.5770 0.0920 0.0600 N.am 1 UNK -0.1820 12 H 3.5380 -0.5590 0.1580 H 1 UNK 0.1273 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 ar 10 9 10 2 11 10 11 am 12 10 12 1 @MOLECULE FDBF02854_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.7400 -0.1410 -2.7240 Cl 1 UNK -0.0829 2 C 7.6160 -0.1540 -1.2350 C.ar 1 UNK 0.0496 3 C1 6.9870 -0.0400 -0.0050 C.ar 1 UNK -0.0384 4 C2 7.7120 -0.0530 1.1770 C.ar 1 UNK -0.0288 5 C3 9.1000 -0.1820 1.1280 C.ar 1 UNK -0.0048 6 C4 9.7460 -0.2970 -0.1030 C.ar 1 UNK 0.0005 7 C5 9.0040 -0.2830 -1.2840 C.ar 1 UNK 0.0108 8 C6 7.0500 0.0690 2.5120 C.3 1 UNK 0.0304 9 H 5.8930 0.0620 0.0450 H 1 UNK 0.0635 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 ar @MOLECULE FDBF02854_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.0002 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0823 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0573 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK 0.0068 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK -0.0256 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0045 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK 0.0005 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK 0.0114 9 H -0.0700 -0.5130 0.3460 H 1 UNK 0.0361 @BOND 1 1 5 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02854_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.0311 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0829 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0496 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK 0.0065 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK -0.0210 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0048 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK -0.0078 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK -0.0345 9 H 5.3500 -2.6400 -0.3950 H 1 UNK 0.0639 @BOND 1 1 5 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 1 @MOLECULE FDBF02855_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7480 2.0070 -0.1940 N.ar 1 UNK -0.2390 2 C -3.9410 0.6590 -0.0820 C.ar 1 UNK 0.0396 3 C1 -2.8650 -0.2160 0.0740 C.ar 1 UNK 0.0313 4 C2 -1.6040 0.3450 0.1100 C.ar 1 UNK 0.1011 5 N1 -1.3700 1.6690 0.0020 N.ar 1 UNK -0.2292 6 C3 -2.4710 2.4310 -0.1450 C.ar 1 UNK 0.1389 7 C4 -2.2520 3.9010 -0.2670 C.3 1 UNK 0.0736 8 H -4.9590 0.2430 -0.1140 H 1 UNK 0.0837 @BOND 1 1 6 ar 2 1 2 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 @MOLECULE FDBF02855_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6130 3.2120 -1.3780 C.3 1 UNK 0.0397 2 N 3.5890 1.8260 -1.1390 N.ar 1 UNK -0.2295 3 C1 2.7620 2.7100 -0.5480 C.ar 1 UNK 0.1349 4 N1 2.8530 3.1920 0.7060 N.ar 1 UNK -0.2295 5 C2 3.8950 2.7200 1.4220 C.ar 1 UNK 0.1018 6 C3 4.8130 1.8120 0.9340 C.ar 1 UNK 0.0413 7 C4 4.6080 1.3960 -0.3660 C.ar 1 UNK 0.1018 8 H 0.7320 2.5660 -1.2500 H 1 UNK 0.0394 @BOND 1 1 8 1 2 1 3 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF02857_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7000 3.5630 -1.2320 C.ar 1 UNK -0.0205 2 C1 0.9450 3.8350 -0.0880 C.ar 1 UNK -0.0042 3 C2 0.9050 5.1330 0.4280 C.ar 1 UNK -0.0003 4 C3 1.5850 6.1650 -0.2250 C.ar 1 UNK -0.0000 5 C4 2.2940 5.9020 -1.3990 C.ar 1 UNK -0.0003 6 C5 2.3600 4.5980 -1.8990 C.ar 1 UNK -0.0042 7 C6 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0959 8 C7 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0043 9 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2633 10 C8 4.5680 1.8650 0.6240 C.2 1 UNK 0.3201 11 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.1995 12 C9 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0477 13 H 3.0020 -0.7980 -0.4230 H 1 UNK 0.0330 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 7 8 1 10 7 11 1 11 8 13 1 12 9 10 2 13 10 11 am @MOLECULE FDBF02857_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7000 3.5630 -1.2320 C.ar 1 UNK -0.0205 2 C1 0.9450 3.8350 -0.0880 C.ar 1 UNK -0.0042 3 C2 0.9050 5.1330 0.4280 C.ar 1 UNK -0.0003 4 C3 1.5850 6.1650 -0.2250 C.ar 1 UNK -0.0000 5 C4 2.2940 5.9020 -1.3990 C.ar 1 UNK -0.0003 6 C5 2.3600 4.5980 -1.8990 C.ar 1 UNK -0.0042 7 C6 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0994 8 C7 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0238 9 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2778 10 C8 4.5680 1.8650 0.6240 C.2 1 UNK 0.2194 11 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2102 12 C9 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0480 13 H 5.4680 2.4770 0.7830 H 1 UNK 0.1269 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 7 8 1 10 7 11 1 11 9 10 2 12 10 11 am 13 10 13 1 @MOLECULE FDBF02857_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7980 2.2940 -0.1940 C.ar 1 UNK -0.0205 2 C1 0.0890 1.9280 -1.3260 C.ar 1 UNK -0.0042 3 C2 -1.2800 2.1850 -1.3870 C.ar 1 UNK -0.0003 4 C3 -1.9230 2.8040 -0.3150 C.ar 1 UNK -0.0000 5 C4 -1.1950 3.1660 0.8190 C.ar 1 UNK -0.0003 6 C5 0.1740 2.9090 0.8800 C.ar 1 UNK -0.0042 7 C6 2.2810 2.0150 -0.1270 C.3 1 UNK 0.0480 8 C7 2.6070 0.6380 0.4720 C.3 1 UNK 0.0994 9 C8 4.1150 0.4100 0.5110 C.3 1 UNK 0.0238 10 O 1.7070 -1.9150 1.4820 O.2 1 UNK -0.2778 11 C9 1.5730 -1.6230 0.2950 C.2 1 UNK 0.2194 12 N 1.9740 -0.4240 -0.2770 N.am 1 UNK -0.2102 13 H 1.0970 -2.2920 -0.4370 H 1 UNK 0.1269 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 12 1 10 8 9 1 11 10 11 2 12 11 13 1 13 11 12 am @MOLECULE FDBF02857_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0043 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0959 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0477 4 C3 8.8890 -0.4230 -1.0480 C.ar 1 UNK -0.0205 5 C4 9.4770 -0.0700 0.1710 C.ar 1 UNK -0.0042 6 C5 10.7420 -0.5580 0.5080 C.ar 1 UNK -0.0003 7 C6 11.4180 -1.4080 -0.3700 C.ar 1 UNK -0.0000 8 C7 10.8370 -1.7560 -1.5920 C.ar 1 UNK -0.0003 9 C8 9.5780 -1.2550 -1.9340 C.ar 1 UNK -0.0042 10 O 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2633 11 C9 7.4250 2.9440 -0.5590 C.2 1 UNK 0.3201 12 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.1995 13 H 5.6240 -1.0400 0.6110 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 12 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 2 13 11 12 am @MOLECULE FDBF02857_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5160 -1.5370 -1.0580 C.3 1 UNK 0.1002 2 C1 -2.7450 -2.4220 -1.3430 C.3 1 UNK 0.0238 3 O -1.4690 0.7040 0.7720 O.2 1 UNK -0.2633 4 C2 -1.7540 0.8560 -0.4130 C.2 1 UNK 0.3201 5 N -1.8030 -0.1530 -1.3620 N.am 1 UNK -0.1992 6 C3 1.0140 -1.5440 -1.3240 C.ar 1 UNK -0.0205 7 C4 1.6950 -2.3010 -0.3700 C.ar 1 UNK -0.0048 8 C5 2.9140 -1.8510 0.1370 C.ar 1 UNK -0.0087 9 C6 3.4530 -0.6450 -0.3100 C.ar 1 UNK -0.0451 10 C7 2.7720 0.1120 -1.2640 C.ar 1 UNK -0.0087 11 C8 1.5530 -0.3380 -1.7710 C.ar 1 UNK -0.0048 12 C9 -0.3060 -2.0310 -1.8720 C.3 1 UNK 0.0480 13 H 4.4140 -0.2900 0.0900 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 5 1 3 1 2 1 4 3 4 2 5 4 5 am 6 6 12 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 11 ar @MOLECULE FDBF02862_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8900 4.9230 -0.3570 N.3 1 UNK -0.2740 2 C 1.5240 3.8100 -1.2500 C.3 1 UNK 0.0896 3 C1 3.1920 5.5370 -0.6620 C.3 1 UNK 0.0584 4 C2 4.2720 4.4330 -0.7170 C.3 1 UNK 0.0265 5 C3 4.3540 3.6690 0.6240 C.3 1 UNK 0.0465 6 C4 2.9550 3.3370 1.1920 C.3 1 UNK 0.0265 7 C5 2.0020 4.5470 1.0620 C.3 1 UNK 0.0584 8 C6 2.6670 5.7790 1.7070 C.3 1 UNK 0.0174 9 C7 3.4590 6.4380 0.5600 C.3 1 UNK 0.0174 10 S 5.2260 2.1030 0.3280 S.3 1 UNK -0.1688 11 H 4.5280 1.6590 -0.3980 H 1 UNK 0.1023 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF02863_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8900 4.9230 -0.3570 N.3 1 UNK -0.2740 2 C 1.5240 3.8100 -1.2500 C.3 1 UNK 0.0896 3 C1 3.1920 5.5370 -0.6620 C.3 1 UNK 0.0584 4 C2 4.2720 4.4330 -0.7170 C.3 1 UNK 0.0268 5 C3 4.3540 3.6690 0.6240 C.3 1 UNK 0.0500 6 C4 2.9550 3.3370 1.1920 C.3 1 UNK 0.0268 7 C5 2.0020 4.5470 1.0620 C.3 1 UNK 0.0584 8 C6 2.6670 5.7790 1.7070 C.3 1 UNK 0.0174 9 C7 3.4590 6.4380 0.5600 C.3 1 UNK 0.0174 10 S 5.2260 2.1030 0.3280 S.3 1 UNK -0.1456 11 C8 4.0720 1.3700 -0.8720 C.3 1 UNK 0.0316 12 H 4.4440 0.3620 -1.1100 H 1 UNK 0.0434 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF02864_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S 7.1750 1.9010 -0.0900 S.O2 1 UNK -0.0289 2 O 8.5560 2.1280 -0.4740 O.2 1 UNK -0.1764 3 O1 6.1740 2.9290 -0.2960 O.2 1 UNK -0.1764 4 C 7.1820 1.4840 1.6390 C.3 1 UNK 0.1717 5 H 6.8480 0.9420 -0.5200 H 1 UNK 0.2099 @BOND 1 1 5 1 2 1 2 2 3 1 3 2 4 1 4 1 @MOLECULE FDBF02864_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2710 3.4860 0.1000 S.O2 1 UNK -0.0122 2 O 0.5640 3.5430 1.5220 O.2 1 UNK -0.1732 3 O1 0.1310 2.2060 -0.5740 O.2 1 UNK -0.1732 4 C 1.5370 4.4020 -0.7470 C.3 1 UNK 0.1757 5 C1 -1.1880 4.4320 -0.2020 C.3 1 UNK 0.1255 6 H -2.0730 3.9540 0.2450 H 1 UNK 0.0576 @BOND 1 1 4 1 2 1 3 2 3 1 5 1 4 1 2 2 5 5 6 1 @MOLECULE FDBF02865_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.8370 2.6760 -0.0200 F 1 UNK -0.2042 2 C 7.7170 1.3720 -0.3020 C.ar 1 UNK 0.1398 3 C1 6.4550 0.8160 -0.5080 C.ar 1 UNK 0.0251 4 C2 6.3300 -0.5420 -0.8010 C.ar 1 UNK -0.0242 5 C3 7.4690 -1.3440 -0.8880 C.ar 1 UNK -0.0044 6 C4 8.7310 -0.7880 -0.6820 C.ar 1 UNK 0.0020 7 C5 8.8550 0.5700 -0.3890 C.ar 1 UNK 0.0296 8 C6 4.9730 -1.1410 -1.0230 C.3 1 UNK 0.0002 9 H 4.5750 -1.4970 -0.0610 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF02866_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0789 2 C 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0959 3 C1 1.0860 -0.8970 1.4920 C.ar 1 UNK 0.0063 4 C2 0.3240 -1.6700 0.6150 C.ar 1 UNK -0.0440 5 C3 0.9510 -2.4140 -0.3850 C.ar 1 UNK -0.0050 6 C4 2.3400 -2.3850 -0.5080 C.ar 1 UNK 0.0423 7 C5 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.2061 8 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.2857 9 H -0.7710 -1.6940 0.7130 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF02866_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0791 2 C 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0912 3 C1 1.0860 -0.8970 1.4920 C.ar 1 UNK 0.0145 4 C2 0.3240 -1.6700 0.6150 C.ar 1 UNK 0.0011 5 C3 0.9510 -2.4140 -0.3850 C.ar 1 UNK 0.0032 6 C4 2.3400 -2.3850 -0.5080 C.ar 1 UNK 0.0375 7 C5 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.1441 8 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.5047 9 H 4.8550 -1.2460 -0.7390 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 8 9 1 @MOLECULE FDBF02867_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7940 1.5930 0.2850 O.2 1 UNK -0.4616 2 C -5.3100 2.8230 0.0270 C.ar 1 UNK 0.1010 3 C1 -6.2640 2.7490 -0.9620 C.ar 1 UNK 0.0319 4 C2 -6.3380 1.3860 -1.3350 C.ar 1 UNK 0.0399 5 C3 -5.4250 0.7240 -0.5480 C.ar 1 UNK 0.1444 6 N -3.8560 -4.6450 -0.1070 N.ar 1 UNK -0.2240 7 C4 -4.2230 -3.3550 -0.2090 C.ar 1 UNK 0.0845 8 C5 -3.3220 -2.3130 0.0650 C.ar 1 UNK 0.0370 9 C6 -3.7160 -0.9690 -0.0450 C.ar 1 UNK 0.0061 10 C7 -5.0150 -0.6540 -0.4310 C.ar 1 UNK 0.0347 11 C8 -5.9160 -1.6770 -0.7060 C.ar 1 UNK 0.0046 12 C9 -5.5160 -3.0120 -0.5930 C.ar 1 UNK 0.0193 13 C10 -2.0380 -2.6960 0.4460 C.ar 1 UNK 0.1021 14 N1 -1.6390 -3.9770 0.5590 N.ar 1 UNK -0.2224 15 C11 -2.5840 -4.8850 0.2720 C.ar 1 UNK 0.1989 16 H -4.9060 3.6550 0.6220 H 1 UNK 0.1036 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 16 1 5 3 4 ar 6 4 5 ar 7 5 10 1 8 6 7 ar 9 6 15 ar 10 7 12 ar 11 7 8 ar 12 8 9 ar 13 8 13 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF02867_H_2 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7940 1.5930 0.2850 O.2 1 UNK -0.4504 2 C -5.3100 2.8230 0.0270 C.ar 1 UNK 0.1796 3 C1 -6.2640 2.7490 -0.9620 C.ar 1 UNK 0.0438 4 C2 -6.3380 1.3860 -1.3350 C.ar 1 UNK 0.0407 5 C3 -5.4250 0.7240 -0.5480 C.ar 1 UNK 0.1454 6 N -3.8560 -4.6450 -0.1070 N.ar 1 UNK -0.2240 7 C4 -4.2230 -3.3550 -0.2090 C.ar 1 UNK 0.0839 8 C5 -3.3220 -2.3130 0.0650 C.ar 1 UNK 0.0276 9 C6 -3.7160 -0.9690 -0.0450 C.ar 1 UNK 0.0054 10 C7 -5.0150 -0.6540 -0.4310 C.ar 1 UNK 0.0347 11 C8 -5.9160 -1.6770 -0.7060 C.ar 1 UNK 0.0046 12 C9 -5.5160 -3.0120 -0.5930 C.ar 1 UNK 0.0193 13 C10 -2.0380 -2.6960 0.4460 C.ar 1 UNK 0.0399 14 N1 -1.6390 -3.9770 0.5590 N.ar 1 UNK -0.2324 15 C11 -2.5840 -4.8850 0.2720 C.ar 1 UNK 0.1982 16 H -1.2900 -1.9230 0.6740 H 1 UNK 0.0837 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 10 1 7 6 7 ar 8 6 15 ar 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 ar 17 13 16 1 18 14 15 ar @MOLECULE FDBF02868_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9730 -1.1410 -1.0230 C.3 1 UNK 0.1806 2 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0791 3 C1 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0915 4 C2 1.0860 -0.8970 1.4920 C.ar 1 UNK 0.0145 5 C3 0.3240 -1.6700 0.6150 C.ar 1 UNK 0.0011 6 C4 0.9510 -2.4140 -0.3850 C.ar 1 UNK 0.0032 7 C5 2.3400 -2.3850 -0.5080 C.ar 1 UNK 0.0378 8 C6 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.1485 9 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.4791 10 H 5.9680 -0.7020 -0.8600 H 1 UNK 0.0811 @BOND 1 1 10 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 @MOLECULE FDBF02868_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0791 2 C 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0909 3 C1 2.5360 -1.7250 1.3230 C.ar 1 UNK 0.0061 4 C2 1.6010 -1.8670 0.2970 C.ar 1 UNK -0.0440 5 C3 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0052 6 C4 3.3600 -2.5590 -1.2080 C.ar 1 UNK 0.0372 7 C5 4.2940 -2.4170 -0.1820 C.ar 1 UNK 0.1491 8 O 5.6030 -2.6930 -0.4450 O.3 1 UNK -0.4706 9 C6 5.9220 -3.1130 -1.7700 C.3 1 UNK 0.2525 10 H 0.5400 -1.6500 0.4850 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF02869_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0789 2 C 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0978 3 C1 1.0860 -0.8970 1.4920 C.ar 1 UNK 0.0304 4 C2 0.3240 -1.6700 0.6150 C.ar 1 UNK 0.0621 5 C3 0.9510 -2.4140 -0.3850 C.ar 1 UNK 0.0191 6 C4 2.3400 -2.3850 -0.5080 C.ar 1 UNK 0.0442 7 C5 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.2062 8 N -1.0740 -1.7000 0.7400 N.pl3 1 UNK -0.2653 9 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.2857 10 H -1.8230 -2.4730 0.5120 H 1 UNK 0.1700 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 ar 9 7 9 1 10 8 10 1 @MOLECULE FDBF02869_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0790 2 C 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0926 3 C1 1.0860 -0.8970 1.4920 C.ar 1 UNK 0.0325 4 C2 0.3240 -1.6700 0.6150 C.ar 1 UNK 0.0901 5 C3 0.9510 -2.4140 -0.3850 C.ar 1 UNK 0.0212 6 C4 2.3400 -2.3850 -0.5080 C.ar 1 UNK 0.0389 7 C5 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.1442 8 N -1.0740 -1.7000 0.7400 N.pl3 1 UNK -0.1280 9 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.5047 10 H 4.8550 -1.2460 -0.7390 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 ar 9 7 9 1 10 9 10 1 @MOLECULE FDBF02870_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.8370 2.6760 -0.0200 F 1 UNK -0.2042 2 C 7.7170 1.3720 -0.3020 C.ar 1 UNK 0.1399 3 C1 6.4550 0.8160 -0.5080 C.ar 1 UNK 0.0278 4 C2 6.3300 -0.5420 -0.8010 C.ar 1 UNK 0.0092 5 C3 7.4690 -1.3440 -0.8880 C.ar 1 UNK -0.0017 6 C4 8.7310 -0.7880 -0.6820 C.ar 1 UNK 0.0021 7 C5 8.8550 0.5700 -0.3890 C.ar 1 UNK 0.0296 8 C6 4.9730 -1.1410 -1.0230 C.3 1 UNK 0.1637 9 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.3772 10 H 3.3640 -1.6100 0.3400 H 1 UNK 0.2109 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 10 1 @MOLECULE FDBF02871_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5880 0.3400 0.6970 O.2 1 UNK -0.4645 2 C 3.8950 -0.0200 0.6000 C.ar 1 UNK 0.1381 3 C1 4.6760 1.0740 0.3090 C.ar 1 UNK 0.0368 4 C2 3.7940 2.1760 0.2230 C.ar 1 UNK 0.0316 5 C3 2.5350 1.6780 0.4670 C.ar 1 UNK 0.1006 6 N 4.1450 -2.2200 -0.4350 N.3 1 UNK -0.2639 7 C4 2.7610 -2.5330 -0.7750 C.3 1 UNK 0.0900 8 C5 4.9350 -3.4390 -0.2970 C.3 1 UNK 0.0900 9 C6 4.1950 -1.4420 0.8150 C.3 1 UNK 0.1377 10 H 1.5370 2.1400 0.5080 H 1 UNK 0.1036 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 5 10 1 8 6 7 1 9 6 8 1 10 6 9 1 @MOLECULE FDBF02871_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7940 1.5930 0.2850 O.2 1 UNK -0.4645 2 C -5.3100 2.8230 0.0270 C.ar 1 UNK 0.1395 3 C1 -6.2640 2.7490 -0.9620 C.ar 1 UNK 0.0369 4 C2 -6.3380 1.3860 -1.3350 C.ar 1 UNK 0.0316 5 C3 -5.4250 0.7240 -0.5480 C.ar 1 UNK 0.1006 6 C4 -4.7700 3.9350 0.8220 C.3 1 UNK 0.1528 7 N -3.6030 4.5650 0.1820 N.3 1 UNK -0.2085 8 C5 -2.4100 3.7720 0.4150 C.3 1 UNK 0.1080 9 H -5.1120 -0.3270 -0.4590 H 1 UNK 0.1036 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar 7 5 9 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02871_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7940 1.5930 0.2850 O.2 1 UNK -0.4532 2 C -5.3100 2.8230 0.0270 C.ar 1 UNK 0.1405 3 C1 -6.2640 2.7490 -0.9620 C.ar 1 UNK 0.0377 4 C2 -6.3380 1.3860 -1.3350 C.ar 1 UNK 0.0435 5 C3 -5.4250 0.7240 -0.5480 C.ar 1 UNK 0.1792 6 C4 -4.7700 3.9350 0.8220 C.3 1 UNK 0.1525 7 N -3.6030 4.5650 0.1820 N.3 1 UNK -0.2146 8 C5 -2.4100 3.7720 0.4150 C.3 1 UNK 0.0635 9 H -1.5260 4.2500 -0.0310 H 1 UNK 0.0510 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF02872_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9730 -1.1410 -1.0230 C.3 1 UNK 0.1806 2 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0790 3 C1 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0928 4 C2 1.0860 -0.8970 1.4920 C.ar 1 UNK 0.0325 5 C3 0.3240 -1.6700 0.6150 C.ar 1 UNK 0.0901 6 C4 0.9510 -2.4140 -0.3850 C.ar 1 UNK 0.0212 7 C5 2.3400 -2.3850 -0.5080 C.ar 1 UNK 0.0391 8 C6 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.1486 9 N -1.0740 -1.7000 0.7400 N.pl3 1 UNK -0.1280 10 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.4791 11 H 5.9680 -0.7020 -0.8600 H 1 UNK 0.0811 @BOND 1 1 11 1 2 1 10 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 9 1 9 6 7 ar 10 7 8 ar 11 8 10 1 @MOLECULE FDBF02872_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9730 -1.1410 -1.0230 C.3 1 UNK 0.2525 2 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0790 3 C1 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0928 4 C2 1.0860 -0.8970 1.4920 C.ar 1 UNK 0.0302 5 C3 0.3240 -1.6700 0.6150 C.ar 1 UNK 0.0621 6 C4 0.9510 -2.4140 -0.3850 C.ar 1 UNK 0.0190 7 C5 2.3400 -2.3850 -0.5080 C.ar 1 UNK 0.0391 8 C6 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.1492 9 N -1.0740 -1.7000 0.7400 N.pl3 1 UNK -0.2653 10 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.4706 11 H -1.8230 -2.4730 0.5120 H 1 UNK 0.1700 @BOND 1 1 10 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 ar 9 7 8 ar 10 8 10 1 11 9 11 1 @MOLECULE FDBF02873_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0789 2 C 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0978 3 C1 1.0860 -0.8970 1.4920 C.ar 1 UNK 0.0312 4 C2 0.3240 -1.6700 0.6150 C.ar 1 UNK 0.0732 5 C3 0.9510 -2.4140 -0.3850 C.ar 1 UNK 0.0199 6 C4 2.3400 -2.3850 -0.5080 C.ar 1 UNK 0.0442 7 C5 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.2062 8 N -3.8560 -4.6450 -0.1070 N.ar 1 UNK -0.2239 9 C6 -4.2230 -3.3550 -0.2090 C.ar 1 UNK 0.0858 10 C7 -3.3220 -2.3130 0.0650 C.ar 1 UNK 0.0505 11 C8 -3.7160 -0.9690 -0.0450 C.ar 1 UNK -0.0040 12 C9 -5.0150 -0.6540 -0.4310 C.ar 1 UNK -0.0449 13 C10 -5.9160 -1.6770 -0.7060 C.ar 1 UNK -0.0068 14 C11 -5.5160 -3.0120 -0.5930 C.ar 1 UNK 0.0186 15 C12 -2.0380 -2.6960 0.4460 C.ar 1 UNK 0.1548 16 N1 -1.6390 -3.9770 0.5590 N.ar 1 UNK -0.2072 17 C13 -2.5840 -4.8850 0.2720 C.ar 1 UNK 0.2001 18 N2 -1.0740 -1.7000 0.7400 N.pl3 1 UNK -0.1940 19 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.2857 20 H -5.3280 0.3970 -0.5210 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 18 1 7 5 6 ar 8 6 7 ar 9 7 19 1 10 8 9 ar 11 8 17 ar 12 9 14 ar 13 9 10 ar 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 13 ar 18 12 20 1 19 13 14 ar 20 15 16 ar 21 15 18 1 22 16 17 ar @MOLECULE FDBF02873_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.3940 0.0960 2.4650 Cl 1 UNK -0.0790 2 C 2.4750 -0.8680 1.3680 C.ar 1 UNK 0.0925 3 C1 1.0860 -0.8970 1.4920 C.ar 1 UNK 0.0310 4 C2 0.3240 -1.6700 0.6150 C.ar 1 UNK 0.0732 5 C3 0.9510 -2.4140 -0.3850 C.ar 1 UNK 0.0197 6 C4 2.3400 -2.3850 -0.5080 C.ar 1 UNK 0.0388 7 C5 3.1020 -1.6120 0.3680 C.ar 1 UNK 0.1442 8 N -3.8560 -4.6450 -0.1070 N.ar 1 UNK -0.2239 9 C6 -4.2230 -3.3550 -0.2090 C.ar 1 UNK 0.0858 10 C7 -3.3220 -2.3130 0.0650 C.ar 1 UNK 0.0511 11 C8 -3.7160 -0.9690 -0.0450 C.ar 1 UNK 0.0043 12 C9 -5.0150 -0.6540 -0.4310 C.ar 1 UNK 0.0002 13 C10 -5.9160 -1.6770 -0.7060 C.ar 1 UNK 0.0015 14 C11 -5.5160 -3.0120 -0.5930 C.ar 1 UNK 0.0192 15 C12 -2.0380 -2.6960 0.4460 C.ar 1 UNK 0.1549 16 N1 -1.6390 -3.9770 0.5590 N.ar 1 UNK -0.2072 17 C13 -2.5840 -4.8850 0.2720 C.ar 1 UNK 0.2001 18 N2 -1.0740 -1.7000 0.7400 N.pl3 1 UNK -0.1940 19 O 4.4580 -1.6030 0.2230 O.3 1 UNK -0.5047 20 H 4.8550 -1.2460 -0.7390 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 18 1 7 5 6 ar 8 6 7 ar 9 7 19 1 10 8 9 ar 11 8 17 ar 12 9 14 ar 13 9 10 ar 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 19 20 1 @MOLECULE FDBF02874_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7940 1.5930 0.2850 O.2 1 UNK -0.4645 2 C -5.3100 2.8230 0.0270 C.ar 1 UNK 0.1395 3 C1 -6.2640 2.7490 -0.9620 C.ar 1 UNK 0.0369 4 C2 -6.3380 1.3860 -1.3350 C.ar 1 UNK 0.0316 5 C3 -5.4250 0.7240 -0.5480 C.ar 1 UNK 0.1006 6 C4 -2.4100 3.7720 0.4150 C.3 1 UNK 0.0893 7 N -3.6030 4.5650 0.1820 N.3 1 UNK -0.2100 8 C5 -1.1880 4.4320 -0.2020 C.3 1 UNK 0.0203 9 C6 -4.7700 3.9350 0.8220 C.3 1 UNK 0.1528 10 H -5.1120 -0.3270 -0.4590 H 1 UNK 0.1036 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 5 10 1 8 6 8 1 9 6 7 1 10 7 9 1 @MOLECULE FDBF02874_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7940 1.5930 0.2850 O.2 1 UNK -0.4532 2 C -5.3100 2.8230 0.0270 C.ar 1 UNK 0.1405 3 C1 -6.2640 2.7490 -0.9620 C.ar 1 UNK 0.0377 4 C2 -6.3380 1.3860 -1.3350 C.ar 1 UNK 0.0435 5 C3 -5.4250 0.7240 -0.5480 C.ar 1 UNK 0.1792 6 C4 -2.4100 3.7720 0.4150 C.3 1 UNK 0.0847 7 N -3.6030 4.5650 0.1820 N.3 1 UNK -0.2103 8 C5 -1.1880 4.4320 -0.2020 C.3 1 UNK -0.0075 9 C6 -4.7700 3.9350 0.8220 C.3 1 UNK 0.1528 10 H -0.2790 3.8420 -0.0140 H 1 UNK 0.0327 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 6 8 1 8 6 7 1 9 7 9 1 10 8 10 1 @MOLECULE FDBF02876_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2710 3.4860 0.1000 S.O2 1 UNK -0.0068 2 O 0.5640 3.5430 1.5220 O.2 1 UNK -0.1729 3 O1 0.1310 2.2060 -0.5740 O.2 1 UNK -0.1729 4 C 1.5370 4.4020 -0.7470 C.3 1 UNK 0.1761 5 C1 -2.4100 3.7720 0.4150 C.3 1 UNK 0.1136 6 N -3.6030 4.5650 0.1820 N.3 1 UNK -0.2207 7 C2 -1.1880 4.4320 -0.2020 C.3 1 UNK 0.1696 8 C3 -4.7700 3.9350 0.8220 C.3 1 UNK 0.0630 9 H -5.1750 3.1030 0.2270 H 1 UNK 0.0510 @BOND 1 1 4 1 2 1 3 2 3 1 7 1 4 1 2 2 5 5 7 1 6 5 6 1 7 6 8 1 8 8 9 1 @MOLECULE FDBF02878_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.7680 -0.2560 0.2270 F 1 UNK -0.1632 2 C 6.5060 -0.7530 0.0610 C.3 1 UNK 0.4524 3 F1 6.4150 -1.8080 0.9240 F 1 UNK -0.1632 4 F2 6.4770 -1.2920 -1.1930 F 1 UNK -0.1632 5 O -0.4060 -1.0700 -1.1540 O.2 1 UNK -0.2793 6 C1 0.1250 -0.0280 -0.7620 C.2 1 UNK 0.2041 7 N 1.3610 0.0290 -0.1130 N.am 1 UNK -0.2737 8 C2 2.0250 -1.2230 0.2810 C.3 1 UNK 0.1180 9 C3 3.4710 -1.2430 -0.2010 C.3 1 UNK 0.1301 10 N1 4.1280 -0.0020 0.1360 N.ar 1 UNK -0.2924 11 C4 3.4700 1.1710 0.3790 C.ar 1 UNK 0.1635 12 N2 4.3610 2.1060 0.6410 N.ar 1 UNK -0.1316 13 N3 5.6150 1.5250 0.5630 N.ar 1 UNK -0.1249 14 C5 5.4510 0.2570 0.2580 C.ar 1 UNK 0.2383 15 C6 1.9890 1.2810 0.3520 C.3 1 UNK 0.1594 16 H -0.3850 0.9320 -0.9270 H 1 UNK 0.1254 @BOND 1 1 2 1 2 2 4 1 3 2 14 1 4 2 3 1 5 5 6 2 6 6 16 1 7 6 7 am 8 7 8 1 9 7 15 1 10 8 9 1 11 9 10 1 12 10 14 ar 13 10 11 ar 14 11 15 1 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF02880_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4060 -1.0700 -1.1540 O.2 1 UNK -0.2793 2 C 0.1250 -0.0280 -0.7620 C.2 1 UNK 0.2041 3 N 1.3610 0.0290 -0.1130 N.am 1 UNK -0.2737 4 C1 2.0250 -1.2230 0.2810 C.3 1 UNK 0.1181 5 C2 3.4710 -1.2430 -0.2010 C.3 1 UNK 0.1303 6 N1 4.1280 -0.0020 0.1360 N.ar 1 UNK -0.2931 7 C3 3.4700 1.1710 0.3790 C.ar 1 UNK 0.1637 8 N2 4.3610 2.1060 0.6410 N.ar 1 UNK -0.1315 9 N3 5.6150 1.5250 0.5630 N.ar 1 UNK -0.1258 10 C4 5.4510 0.2570 0.2580 C.ar 1 UNK 0.2025 11 C5 1.9890 1.2810 0.3520 C.3 1 UNK 0.1594 12 H -0.3850 0.9320 -0.9270 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 12 1 3 2 3 am 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 1 8 6 10 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF02880_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4060 -1.0700 -1.1540 O.2 1 UNK -0.2649 2 C 0.1250 -0.0280 -0.7620 C.2 1 UNK 0.3033 3 N 1.3610 0.0290 -0.1130 N.am 1 UNK -0.2632 4 C1 2.0250 -1.2230 0.2810 C.3 1 UNK 0.1188 5 C2 3.4710 -1.2430 -0.2010 C.3 1 UNK 0.1296 6 N1 4.1280 -0.0020 0.1360 N.ar 1 UNK -0.3021 7 C3 3.4700 1.1710 0.3790 C.ar 1 UNK 0.1631 8 N2 4.3610 2.1060 0.6410 N.ar 1 UNK -0.1322 9 N3 5.6150 1.5250 0.5630 N.ar 1 UNK -0.1378 10 C4 5.4510 0.2570 0.2580 C.ar 1 UNK 0.1206 11 C5 1.9890 1.2810 0.3520 C.3 1 UNK 0.1600 12 H 6.2390 -0.4970 0.1110 H 1 UNK 0.1048 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 11 1 5 4 5 1 6 5 6 1 7 6 10 ar 8 6 7 ar 9 7 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 12 1 @MOLECULE FDBF02882_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0100 -0.9210 1.1290 C.3 1 UNK -0.0238 2 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3538 3 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1422 4 C2 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0342 5 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0279 6 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1418 7 H 4.2370 0.1260 0.8790 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 5 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF02882_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0100 -0.9210 1.1290 C.3 1 UNK 0.0026 2 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3604 3 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0938 4 C2 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0277 5 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0317 6 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1416 7 H 0.2220 -2.8530 0.7330 H 1 UNK 0.0628 @BOND 1 1 5 1 2 2 6 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF02882_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0100 -0.9210 1.1290 C.3 1 UNK 0.0026 2 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3604 3 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0938 4 C2 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0277 5 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0317 6 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1416 7 H 1.3730 -4.1940 0.3780 H 1 UNK 0.0628 @BOND 1 1 5 1 2 2 6 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF02883_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.1522 2 N -1.0510 -3.2090 -0.2040 N.ar 1 UNK -0.2280 3 N1 -1.6420 -4.4030 -0.2190 N.ar 1 UNK -0.1451 4 C1 -2.3240 -4.4970 -1.3770 C.ar 1 UNK 0.2210 5 N2 -2.1300 -3.3420 -2.0370 N.ar 1 UNK -0.2007 6 C2 -1.3410 -2.5210 -1.3240 C.ar 1 UNK 0.1973 7 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3604 8 C3 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0972 9 C4 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0278 10 C5 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0342 11 C6 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1417 12 H 1.3730 -4.1940 0.3780 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 8 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 8 1 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF02883_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.1586 2 N -1.0510 -3.2090 -0.2040 N.ar 1 UNK -0.2276 3 N1 -1.6420 -4.4030 -0.2190 N.ar 1 UNK -0.1451 4 C1 -2.3240 -4.4970 -1.3770 C.ar 1 UNK 0.2210 5 N2 -2.1300 -3.3420 -2.0370 N.ar 1 UNK -0.2007 6 C2 -1.3410 -2.5210 -1.3240 C.ar 1 UNK 0.1973 7 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3545 8 C3 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1393 9 C4 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0299 10 C5 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0098 11 C6 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1379 12 H 3.5740 -0.9770 1.1390 H 1 UNK 0.0341 @BOND 1 1 2 1 2 1 8 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 @MOLECULE FDBF02884_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0033 2 C1 4.0100 -0.9210 1.1290 C.3 1 UNK 0.0027 3 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3566 4 C2 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1111 5 C3 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0317 6 C4 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0321 7 C5 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1420 8 H -0.8620 -3.1070 0.0250 H 1 UNK 0.0337 @BOND 1 1 8 1 2 1 4 1 3 2 6 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02884_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0320 2 C1 4.0100 -0.9210 1.1290 C.3 1 UNK -0.0238 3 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3563 4 C2 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1154 5 C3 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0317 6 C4 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0279 7 C5 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1417 8 H 4.2370 0.1260 0.8790 H 1 UNK 0.0313 @BOND 1 1 4 1 2 2 8 1 3 2 6 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02884_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0253 2 C1 4.0100 -0.9210 1.1290 C.3 1 UNK 0.0026 3 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3623 4 C2 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0747 5 C3 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0257 6 C4 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0317 7 C5 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1415 8 H 1.3730 -4.1940 0.3780 H 1 UNK 0.0608 @BOND 1 1 4 1 2 2 6 1 3 3 7 1 4 3 4 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02885_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.3819 2 C 4.0100 -0.9210 1.1290 C.3 1 UNK 0.1397 3 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3537 4 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1423 5 C2 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0371 6 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0614 7 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1447 8 H 5.3770 0.6970 0.7920 H 1 UNK 0.2104 @BOND 1 1 8 1 2 1 2 1 3 2 6 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02885_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.2203 2 C 4.0100 -0.9210 1.1290 C.3 1 UNK 0.1846 3 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3603 4 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0939 5 C2 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0304 6 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0647 7 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1442 8 H 0.2220 -2.8530 0.7330 H 1 UNK 0.0628 @BOND 1 1 2 1 2 2 6 1 3 3 7 1 4 3 4 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02885_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.2203 2 C 4.0100 -0.9210 1.1290 C.3 1 UNK 0.1846 3 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3603 4 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0939 5 C2 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0304 6 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0647 7 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1442 8 H 1.3730 -4.1940 0.3780 H 1 UNK 0.0628 @BOND 1 1 2 1 2 2 6 1 3 3 7 1 4 3 4 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02886_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.1605 2 N -1.0510 -3.2090 -0.2040 N.ar 1 UNK -0.2273 3 N1 -1.6420 -4.4030 -0.2190 N.ar 1 UNK -0.1451 4 C1 -2.3240 -4.4970 -1.3770 C.ar 1 UNK 0.2210 5 N2 -2.1300 -3.3420 -2.0370 N.ar 1 UNK -0.2007 6 C2 -1.3410 -2.5210 -1.3240 C.ar 1 UNK 0.1973 7 F 0.8440 -4.4980 -1.9680 F 1 UNK -0.2044 8 C3 1.1910 -5.2270 -0.9110 C.ar 1 UNK 0.1406 9 C4 1.4140 -4.6190 0.3300 C.ar 1 UNK 0.0315 10 C5 1.7750 -5.4070 1.4270 C.ar 1 UNK 0.0026 11 C6 1.9110 -6.7910 1.2910 C.ar 1 UNK 0.0295 12 C7 1.6870 -7.3930 0.0510 C.ar 1 UNK 0.1424 13 F1 1.8140 -8.7100 -0.0820 F 1 UNK -0.2041 14 C8 1.3280 -6.6110 -1.0490 C.ar 1 UNK 0.0590 15 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3528 16 C9 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1357 17 C10 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0318 18 C11 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0101 19 C12 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1383 20 H 3.5740 -0.9770 1.1390 H 1 UNK 0.0341 @BOND 1 1 2 1 2 1 16 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 14 ar 10 8 9 ar 11 9 16 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 14 ar 16 12 13 1 17 15 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 18 20 1 @MOLECULE FDBF02887_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.1586 2 N -1.0510 -3.2090 -0.2040 N.ar 1 UNK -0.2276 3 N1 -1.6420 -4.4030 -0.2190 N.ar 1 UNK -0.1451 4 C1 -2.3240 -4.4970 -1.3770 C.ar 1 UNK 0.2210 5 N2 -2.1300 -3.3420 -2.0370 N.ar 1 UNK -0.2007 6 C2 -1.3410 -2.5210 -1.3240 C.ar 1 UNK 0.1973 7 C3 4.0100 -0.9210 1.1290 C.3 1 UNK -0.0238 8 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3542 9 C4 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1396 10 C5 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0338 11 C6 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0279 12 C7 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1418 13 H 4.2370 0.1260 0.8790 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 9 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 13 1 9 7 11 1 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF02887_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.1522 2 N -1.0510 -3.2090 -0.2040 N.ar 1 UNK -0.2280 3 N1 -1.6420 -4.4030 -0.2190 N.ar 1 UNK -0.1451 4 C1 -2.3240 -4.4970 -1.3770 C.ar 1 UNK 0.2210 5 N2 -2.1300 -3.3420 -2.0370 N.ar 1 UNK -0.2007 6 C2 -1.3410 -2.5210 -1.3240 C.ar 1 UNK 0.1973 7 C3 4.0100 -0.9210 1.1290 C.3 1 UNK 0.0026 8 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3604 9 C4 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0972 10 C5 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0277 11 C6 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0317 12 C7 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1416 13 H 1.3730 -4.1940 0.3780 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 9 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 8 12 1 10 8 9 1 11 9 13 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF02888_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0033 2 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.2203 3 C1 4.0100 -0.9210 1.1290 C.3 1 UNK 0.1846 4 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3565 5 C2 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1112 6 C3 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0343 7 C4 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0650 8 C5 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1447 9 H -0.8620 -3.1070 0.0250 H 1 UNK 0.0337 @BOND 1 1 9 1 2 1 5 1 3 2 3 1 4 3 7 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02888_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0320 2 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.3819 3 C1 4.0100 -0.9210 1.1290 C.3 1 UNK 0.1397 4 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3562 5 C2 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1155 6 C3 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0346 7 C4 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0613 8 C5 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1445 9 H 5.3770 0.6970 0.7920 H 1 UNK 0.2104 @BOND 1 1 5 1 2 2 9 1 3 2 3 1 4 3 7 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02888_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0253 2 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.2203 3 C1 4.0100 -0.9210 1.1290 C.3 1 UNK 0.1846 4 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3623 5 C2 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0747 6 C3 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0283 7 C4 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0646 8 C5 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1441 9 H 1.3730 -4.1940 0.3780 H 1 UNK 0.0608 @BOND 1 1 5 1 2 2 3 1 3 3 7 1 4 4 8 1 5 4 5 1 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF02889_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6640 0.7650 0.7890 C.ar 1 UNK 0.1385 2 C1 6.6400 -0.2040 1.0430 C.ar 1 UNK 0.0363 3 C2 7.9940 0.1410 1.0380 C.ar 1 UNK -0.0052 4 C3 8.3890 1.4570 0.7780 C.ar 1 UNK -0.0449 5 C4 7.4120 2.4210 0.5130 C.ar 1 UNK -0.0052 6 C5 6.0580 2.0780 0.5180 C.ar 1 UNK 0.0363 7 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.4754 8 C6 4.0100 -0.9210 1.1290 C.3 1 UNK 0.2079 9 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3536 10 C7 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1424 11 C8 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0383 12 C9 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0758 13 C10 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1459 14 H 9.4550 1.7300 0.7830 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 14 1 8 5 6 ar 9 7 8 1 10 8 12 1 11 9 13 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF02889_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6640 0.7650 0.7890 C.ar 1 UNK 0.1386 2 C1 6.6400 -0.2040 1.0430 C.ar 1 UNK 0.0369 3 C2 7.9940 0.1410 1.0380 C.ar 1 UNK 0.0031 4 C3 8.3890 1.4570 0.7780 C.ar 1 UNK 0.0002 5 C4 7.4120 2.4210 0.5130 C.ar 1 UNK 0.0031 6 C5 6.0580 2.0780 0.5180 C.ar 1 UNK 0.0369 7 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.4754 8 C6 4.0100 -0.9210 1.1290 C.3 1 UNK 0.2079 9 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3602 10 C7 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0940 11 C8 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0315 12 C9 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0754 13 C10 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1453 14 H 0.2220 -2.8530 0.7330 H 1 UNK 0.0628 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 12 1 10 9 13 1 11 9 10 1 12 10 14 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF02889_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6640 0.7650 0.7890 C.ar 1 UNK 0.1386 2 C1 6.6400 -0.2040 1.0430 C.ar 1 UNK 0.0369 3 C2 7.9940 0.1410 1.0380 C.ar 1 UNK 0.0031 4 C3 8.3890 1.4570 0.7780 C.ar 1 UNK 0.0002 5 C4 7.4120 2.4210 0.5130 C.ar 1 UNK 0.0031 6 C5 6.0580 2.0780 0.5180 C.ar 1 UNK 0.0369 7 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.4754 8 C6 4.0100 -0.9210 1.1290 C.3 1 UNK 0.2079 9 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3602 10 C7 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0940 11 C8 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0315 12 C9 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0754 13 C10 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1453 14 H 1.3730 -4.1940 0.3780 H 1 UNK 0.0628 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 12 1 10 9 13 1 11 9 10 1 12 10 14 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF02890_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0033 2 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.4754 3 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3564 4 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1112 5 C2 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0354 6 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0757 7 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1458 8 C5 4.0100 -0.9210 1.1290 C.3 1 UNK 0.2079 9 C6 5.6640 0.7650 0.7890 C.ar 1 UNK 0.1386 10 C7 6.6400 -0.2040 1.0430 C.ar 1 UNK 0.0369 11 C8 7.9940 0.1410 1.0380 C.ar 1 UNK 0.0031 12 C9 8.3890 1.4570 0.7780 C.ar 1 UNK 0.0002 13 C10 7.4120 2.4210 0.5130 C.ar 1 UNK 0.0031 14 C11 6.0580 2.0780 0.5180 C.ar 1 UNK 0.0369 15 H -0.8620 -3.1070 0.0250 H 1 UNK 0.0337 @BOND 1 1 15 1 2 1 4 1 3 2 9 1 4 2 8 1 5 3 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 8 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF02890_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0253 2 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.4754 3 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3622 4 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0748 5 C2 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0295 6 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0753 7 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1452 8 C5 4.0100 -0.9210 1.1290 C.3 1 UNK 0.2079 9 C6 5.6640 0.7650 0.7890 C.ar 1 UNK 0.1386 10 C7 6.6400 -0.2040 1.0430 C.ar 1 UNK 0.0369 11 C8 7.9940 0.1410 1.0380 C.ar 1 UNK 0.0031 12 C9 8.3890 1.4570 0.7780 C.ar 1 UNK 0.0002 13 C10 7.4120 2.4210 0.5130 C.ar 1 UNK 0.0031 14 C11 6.0580 2.0780 0.5180 C.ar 1 UNK 0.0369 15 H 1.3730 -4.1940 0.3780 H 1 UNK 0.0608 @BOND 1 1 4 1 2 2 9 1 3 2 8 1 4 3 7 1 5 3 4 1 6 4 15 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 8 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF02890_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0320 2 O 4.3060 0.4430 0.8030 O.3 1 UNK -0.4754 3 O1 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3561 4 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1155 5 C2 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0358 6 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0757 7 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1458 8 C5 4.0100 -0.9210 1.1290 C.3 1 UNK 0.2079 9 C6 5.6640 0.7650 0.7890 C.ar 1 UNK 0.1385 10 C7 6.6400 -0.2040 1.0430 C.ar 1 UNK 0.0363 11 C8 7.9940 0.1410 1.0380 C.ar 1 UNK -0.0052 12 C9 8.3890 1.4570 0.7780 C.ar 1 UNK -0.0449 13 C10 7.4120 2.4210 0.5130 C.ar 1 UNK -0.0052 14 C11 6.0580 2.0780 0.5180 C.ar 1 UNK 0.0363 15 H 9.4550 1.7300 0.7830 H 1 UNK 0.0630 @BOND 1 1 4 1 2 2 9 1 3 2 8 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 1 10 9 14 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 12 15 1 16 13 14 ar @MOLECULE FDBF02891_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.1605 2 N -1.0510 -3.2090 -0.2040 N.ar 1 UNK -0.2273 3 N1 -1.6420 -4.4030 -0.2190 N.ar 1 UNK -0.1451 4 C1 -2.3240 -4.4970 -1.3770 C.ar 1 UNK 0.2210 5 N2 -2.1300 -3.3420 -2.0370 N.ar 1 UNK -0.2007 6 C2 -1.3410 -2.5210 -1.3240 C.ar 1 UNK 0.1973 7 F 0.8440 -4.4980 -1.9680 F 1 UNK -0.2044 8 C3 1.1910 -5.2270 -0.9110 C.ar 1 UNK 0.1406 9 C4 1.4140 -4.6190 0.3300 C.ar 1 UNK 0.0315 10 C5 1.7750 -5.4070 1.4270 C.ar 1 UNK 0.0026 11 C6 1.9110 -6.7910 1.2910 C.ar 1 UNK 0.0295 12 C7 1.6870 -7.3930 0.0510 C.ar 1 UNK 0.1424 13 F1 1.8140 -8.7100 -0.0820 F 1 UNK -0.2041 14 C8 1.3280 -6.6110 -1.0490 C.ar 1 UNK 0.0590 15 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3525 16 C9 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1360 17 C10 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0357 18 C11 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0282 19 C12 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1422 20 C13 4.0100 -0.9210 1.1290 C.3 1 UNK -0.0238 21 H 4.2370 0.1260 0.8790 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 16 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 14 ar 10 8 9 ar 11 9 16 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 14 ar 16 12 13 1 17 15 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 18 20 1 23 20 21 1 @MOLECULE FDBF02892_H_1 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7690 3.4750 0.1520 O.3 1 UNK -0.3309 2 C 5.1730 2.9430 1.4200 C.3 1 UNK 0.2348 3 O1 4.1440 3.0540 2.4130 O.3 1 UNK -0.3305 4 C1 3.8590 1.7550 2.9420 C.3 1 UNK 0.1450 5 C2 4.9730 0.8320 2.4960 C.3 1 UNK 0.0369 6 C3 5.4820 1.4680 1.2270 C.3 1 UNK 0.0575 7 C4 4.7750 1.1310 -0.0750 C.3 1 UNK 0.0124 8 C5 4.8800 2.4370 -0.8340 C.3 1 UNK 0.1407 9 H 3.7140 0.8850 0.0770 H 1 UNK 0.0342 @BOND 1 1 8 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 9 1 @MOLECULE FDBF02893_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1400 2.7710 -0.7260 O.3 1 UNK -0.2176 2 C -2.5560 1.8970 0.3090 C.3 1 UNK 0.2140 3 O1 -1.8000 0.0060 -0.9620 O.3 1 UNK -0.3575 4 C1 -1.4460 -1.2220 -0.3010 C.3 1 UNK 0.0965 5 C2 -2.1460 -1.2090 1.0500 C.3 1 UNK 0.0607 6 C3 -3.4150 -0.4530 0.7290 C.3 1 UNK 0.1836 7 O2 -4.3420 -1.3600 0.1350 O.3 1 UNK -0.2204 8 C4 -2.9600 0.5660 -0.3110 C.3 1 UNK 0.1777 9 H -0.3520 -1.3150 -0.2430 H 1 UNK 0.0629 @BOND 1 1 2 1 2 2 8 1 3 3 8 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF02893_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5970 0.1930 -0.9750 O.3 1 UNK -0.3575 2 C 0.9360 -0.8920 -0.3100 C.3 1 UNK 0.0965 3 C1 1.6300 -1.0880 1.0280 C.3 1 UNK 0.0607 4 C2 3.0350 -0.6230 0.7270 C.3 1 UNK 0.1836 5 O1 3.7370 -1.6880 0.0910 O.3 1 UNK -0.2204 6 C3 2.8130 0.5080 -0.2680 C.3 1 UNK 0.1777 7 O2 2.4370 2.8490 -0.5950 O.3 1 UNK -0.2176 8 C4 2.6250 1.8610 0.4050 C.3 1 UNK 0.2140 9 H -0.1350 -0.6610 -0.2090 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 6 1 3 2 9 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 8 1 9 7 8 1 @MOLECULE FDBF02894_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.6650 -2.1950 -0.7590 O.3 1 UNK -0.2150 2 C 7.5580 -0.9940 -0.0080 C.3 1 UNK 0.2081 3 C1 8.4020 0.0750 -0.6740 C.3 1 UNK 0.0427 4 C2 8.0780 1.4230 -0.0670 C.3 1 UNK 0.0277 5 C3 6.6200 1.7390 -0.3400 C.3 1 UNK 0.1103 6 N 5.6880 0.6740 0.0380 N.ar 1 UNK -0.2823 7 C4 6.0790 -0.6510 0.1390 C.ar 1 UNK 0.1527 8 N1 5.2670 -1.6240 0.4140 N.ar 1 UNK -0.2342 9 C5 3.9390 -1.3310 0.6020 C.ar 1 UNK 0.0610 10 C6 3.4180 -0.0910 0.5190 C.ar 1 UNK 0.0433 11 C7 4.3440 1.0320 0.1740 C.ar 1 UNK 0.2585 12 O1 3.9010 2.1690 0.0160 O.2 1 UNK -0.2673 13 C8 3.1070 -2.5510 0.8960 C.3 1 UNK 0.0519 14 C9 1.9860 0.2910 0.7590 C.3 1 UNK 0.0062 15 H 1.4040 0.2370 -0.1730 H 1 UNK 0.0363 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 11 ar 14 10 14 1 15 11 12 2 16 14 15 1 @MOLECULE FDBF02895_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1810 0.2160 -0.5310 C.3 1 UNK -0.0215 2 O 7.6650 -2.1950 -0.7590 O.3 1 UNK -0.2150 3 C1 7.5580 -0.9940 -0.0080 C.3 1 UNK 0.2081 4 C2 8.4020 0.0750 -0.6740 C.3 1 UNK 0.0427 5 C3 8.0780 1.4230 -0.0670 C.3 1 UNK 0.0277 6 C4 6.6200 1.7390 -0.3400 C.3 1 UNK 0.1103 7 N 5.6880 0.6740 0.0380 N.ar 1 UNK -0.2823 8 C5 6.0790 -0.6510 0.1390 C.ar 1 UNK 0.1527 9 N1 5.2670 -1.6240 0.4140 N.ar 1 UNK -0.2342 10 C6 3.9390 -1.3310 0.6020 C.ar 1 UNK 0.0613 11 C7 3.4180 -0.0910 0.5190 C.ar 1 UNK 0.0472 12 C8 4.3440 1.0320 0.1740 C.ar 1 UNK 0.2588 13 O1 3.9010 2.1690 0.0160 O.2 1 UNK -0.2672 14 C9 3.1070 -2.5510 0.8960 C.3 1 UNK 0.0520 15 C10 1.9860 0.2910 0.7590 C.3 1 UNK 0.0279 16 H 0.1350 0.4950 -0.3360 H 1 UNK 0.0316 @BOND 1 1 16 1 2 1 15 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 14 1 15 11 12 ar 16 11 15 1 17 12 13 2 @MOLECULE FDBF02896_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.6650 -2.1950 -0.7590 O.3 1 UNK -0.2150 2 C 7.5580 -0.9940 -0.0080 C.3 1 UNK 0.2081 3 C1 8.4020 0.0750 -0.6740 C.3 1 UNK 0.0427 4 C2 8.0780 1.4230 -0.0670 C.3 1 UNK 0.0277 5 C3 6.6200 1.7390 -0.3400 C.3 1 UNK 0.1103 6 N 5.6880 0.6740 0.0380 N.ar 1 UNK -0.2826 7 C4 6.0790 -0.6510 0.1390 C.ar 1 UNK 0.1527 8 N1 5.2670 -1.6240 0.4140 N.ar 1 UNK -0.2345 9 C5 3.9390 -1.3310 0.6020 C.ar 1 UNK 0.0575 10 C6 3.4180 -0.0910 0.5190 C.ar 1 UNK 0.0250 11 C7 4.3440 1.0320 0.1740 C.ar 1 UNK 0.2550 12 O1 3.9010 2.1690 0.0160 O.2 1 UNK -0.2676 13 C8 3.1070 -2.5510 0.8960 C.3 1 UNK 0.0516 14 H 2.3680 0.1890 0.6950 H 1 UNK 0.0690 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 11 ar 14 10 14 1 15 11 12 2 @MOLECULE FDBF02900_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.3420 -1.9330 2.0240 F 1 UNK -0.2042 2 C 6.6650 -1.3120 1.0490 C.ar 1 UNK 0.1402 3 C1 5.3110 -1.0110 1.2320 C.ar 1 UNK 0.0311 4 C2 4.6470 -0.3690 0.2030 C.ar 1 UNK 0.0214 5 C3 3.2740 0.0930 0.0280 C.2 1 UNK 0.0484 6 C4 2.2520 0.0050 0.8810 C.2 1 UNK -0.0482 7 C5 3.1620 0.7240 -1.3290 C.2 1 UNK 0.2684 8 O 2.1660 1.2210 -1.8220 O.2 1 UNK -0.2680 9 N 4.4450 0.6020 -1.8710 N.am 1 UNK -0.1755 10 C6 5.3140 -0.0360 -0.9790 C.ar 1 UNK 0.0739 11 C7 6.6500 -0.3230 -1.1800 C.ar 1 UNK 0.0189 12 C8 7.3280 -0.9710 -0.1450 C.ar 1 UNK 0.0310 13 H 1.2360 0.3780 0.6820 H 1 UNK 0.0625 @BOND 1 1 2 1 2 2 12 ar 3 2 3 ar 4 3 4 ar 5 4 10 ar 6 4 5 1 7 5 7 1 8 5 6 2 9 6 13 1 10 7 9 am 11 7 8 2 12 9 10 1 13 10 11 ar 14 11 12 ar @MOLECULE FDBF02903_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9500 -3.0160 0.1570 O.2 1 UNK -0.2636 2 C 1.8310 -1.7940 0.0980 C.ar 1 UNK 0.2967 3 N 0.6100 -1.1220 0.1010 N.ar 1 UNK -0.1061 4 N1 0.4940 0.2370 0.0350 N.ar 1 UNK -0.1534 5 C1 1.5590 0.9710 -0.0350 C.ar 1 UNK 0.0585 6 C2 2.9240 0.4190 -0.0470 C.ar 1 UNK 0.0162 7 C3 3.0470 -0.9640 0.0190 C.ar 1 UNK 0.0602 8 C4 4.3140 -1.5580 0.0120 C.ar 1 UNK 0.0049 9 C5 5.4540 -0.7580 -0.0620 C.ar 1 UNK 0.0002 10 C6 5.3300 0.6280 -0.1280 C.ar 1 UNK 0.0000 11 C7 4.0670 1.2210 -0.1210 C.ar 1 UNK 0.0011 12 H 1.4200 2.0610 -0.0860 H 1 UNK 0.0854 @BOND 1 1 2 2 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 12 1 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02903_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8600 -0.9900 0.0540 N.ar 1 UNK -0.1564 2 N1 -1.1310 -2.1360 0.0110 N.ar 1 UNK -0.1470 3 C 0.2170 -2.0620 -0.0220 C.ar 1 UNK 0.1221 4 C1 0.9150 -0.8600 -0.0150 C.ar 1 UNK 0.0219 5 C2 0.1630 0.3230 0.0300 C.ar 1 UNK 0.0130 6 C3 -1.2210 0.2000 0.0630 C.ar 1 UNK 0.0583 7 C4 0.8210 1.5650 0.0390 C.ar 1 UNK 0.0010 8 C5 2.2150 1.6230 0.0040 C.ar 1 UNK 0.0000 9 C6 2.9620 0.4470 -0.0400 C.ar 1 UNK 0.0001 10 C7 2.3180 -0.7910 -0.0490 C.ar 1 UNK 0.0016 11 H -1.8490 1.1030 0.0980 H 1 UNK 0.0854 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 10 ar 6 4 5 ar 7 5 7 ar 8 5 6 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02903_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4370 3.4580 -1.4330 O.2 1 UNK -0.2636 2 C -3.3400 2.3160 -0.9940 C.ar 1 UNK 0.2967 3 N -2.2980 1.4710 -1.3080 N.ar 1 UNK -0.1061 4 N1 -2.1420 0.2060 -0.8540 N.ar 1 UNK -0.1534 5 C1 -3.0360 -0.2800 -0.0520 C.ar 1 UNK 0.0585 6 C2 -4.2220 0.4780 0.3960 C.ar 1 UNK 0.0162 7 C3 -4.3640 1.7770 -0.0840 C.ar 1 UNK 0.0602 8 C4 -5.4610 2.5560 0.2960 C.ar 1 UNK 0.0049 9 C5 -6.4180 2.0240 1.1590 C.ar 1 UNK 0.0002 10 C6 -6.2790 0.7230 1.6410 C.ar 1 UNK 0.0000 11 C7 -5.1820 -0.0540 1.2610 C.ar 1 UNK 0.0011 12 H -2.8920 -1.3100 0.3060 H 1 UNK 0.0854 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 12 1 7 5 6 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02904_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4380 -2.4780 1.2460 Cl 1 UNK -0.0808 2 C 2.8720 -0.9790 0.5040 C.ar 1 UNK 0.0744 3 C1 1.9020 -0.1200 -0.0190 C.ar 1 UNK 0.0992 4 C2 2.2940 1.0840 -0.6120 C.ar 1 UNK 0.1554 5 F 1.3770 1.9200 -1.1190 F 1 UNK -0.2028 6 C3 3.6450 1.4250 -0.6800 C.ar 1 UNK 0.0310 7 C4 4.6090 0.5640 -0.1560 C.ar 1 UNK 0.0033 8 C5 4.2230 -0.6380 0.4360 C.ar 1 UNK 0.0128 9 N 0.5320 -0.4390 0.0360 N.pl3 1 UNK -0.2625 10 H -0.3740 0.1810 0.0990 H 1 UNK 0.1701 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 3 9 1 6 4 5 1 7 4 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF02905_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8340 -0.0780 -0.4410 C.ar 1 UNK -0.0190 2 C1 -0.6310 0.3570 0.1160 C.ar 1 UNK -0.0485 3 C2 -0.5690 1.5920 0.7620 C.ar 1 UNK -0.0089 4 C3 -1.7080 2.3910 0.8500 C.ar 1 UNK -0.0049 5 C4 -2.9110 1.9560 0.2930 C.ar 1 UNK -0.0222 6 C5 -2.9730 0.7210 -0.3530 C.ar 1 UNK -0.0086 7 C6 -4.1290 2.8110 0.3880 C.3 1 UNK 0.0310 8 C7 -1.9290 -1.3970 -1.1370 C.3 1 UNK 0.1398 9 O -2.4270 -3.7120 -0.8900 O.co2 1 UNK -0.2453 10 C8 -2.3030 -2.5390 -0.2150 C.2 1 UNK 0.3692 11 O1 -2.4780 -2.4430 0.9920 O.co2 1 UNK -0.2453 12 H 0.2750 -0.2630 0.0540 H 1 UNK 0.0627 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 12 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 7 1 10 8 10 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF02907_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6980 1.0740 -0.8020 C.3 1 UNK 0.0437 2 C1 1.4540 0.3540 -0.2520 C.3 1 UNK 0.0768 3 C2 1.4240 -1.1300 -0.6190 C.3 1 UNK 0.0192 4 C3 -0.9470 0.3650 -0.2390 C.3 1 UNK 0.0629 5 N 0.2460 0.9870 -0.7910 N.3 1 UNK -0.2237 6 O 7.5610 -0.9930 1.1770 O.3 1 UNK -0.2866 7 C4 6.3880 -0.4940 0.6990 C.ar 1 UNK 0.1957 8 C5 5.7430 0.5410 1.3760 C.ar 1 UNK 0.0417 9 C6 4.5410 1.0520 0.8870 C.ar 1 UNK -0.0009 10 C7 4.0000 0.5210 -0.2720 C.ar 1 UNK -0.0206 11 C8 4.6280 -0.5070 -0.9560 C.ar 1 UNK -0.0009 12 C9 5.8310 -1.0180 -0.4670 C.ar 1 UNK 0.0417 13 H -1.8550 0.8390 -0.6400 H 1 UNK 0.0510 @BOND 1 1 10 1 2 1 2 1 3 2 5 1 4 2 3 1 5 4 5 1 6 4 13 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF02908_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1050 -4.1700 1.6340 O.2 1 UNK -0.3576 2 N -1.1090 -3.6860 1.1590 N.ar 1 UNK -0.0727 3 C -0.8390 -3.2170 -0.0620 C.ar 1 UNK 0.1774 4 C1 0.5140 -3.3760 -0.4090 C.ar 1 UNK 0.0627 5 C2 1.0630 -3.9790 0.6910 C.ar 1 UNK 0.1550 6 C3 2.4170 -4.4360 1.0300 C.3 1 UNK 0.0754 7 O1 -1.6970 -2.2040 -2.0100 O.2 1 UNK -0.2666 8 C4 -1.9110 -2.6210 -0.8720 C.2 1 UNK 0.2855 9 N1 -3.1720 -2.5900 -0.2800 N.am 1 UNK -0.2049 10 C5 -4.3280 -2.0660 -0.9560 C.3 1 UNK 0.0900 11 H -4.7770 -1.2170 -0.4200 H 1 UNK 0.0558 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 1 8 7 8 2 9 8 9 am 10 9 10 1 11 10 11 1 @MOLECULE FDBF02909_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1050 -4.1700 1.6340 O.2 1 UNK -0.3576 2 N -1.1090 -3.6860 1.1590 N.ar 1 UNK -0.0726 3 C -0.8390 -3.2170 -0.0620 C.ar 1 UNK 0.1774 4 C1 0.5140 -3.3760 -0.4090 C.ar 1 UNK 0.0627 5 C2 1.0630 -3.9790 0.6910 C.ar 1 UNK 0.1550 6 C3 2.4170 -4.4360 1.0300 C.3 1 UNK 0.0754 7 O1 -1.6970 -2.2040 -2.0100 O.2 1 UNK -0.2666 8 C4 -1.9110 -2.6210 -0.8720 C.2 1 UNK 0.2858 9 N1 -3.1720 -2.5900 -0.2800 N.am 1 UNK -0.2006 10 C5 -4.3280 -2.0660 -0.9560 C.3 1 UNK 0.1110 11 C6 -4.9550 -0.8820 -0.2080 C.3 1 UNK -0.0029 12 H -4.2750 -0.0250 -0.0950 H 1 UNK 0.0330 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 1 8 7 8 2 9 8 9 am 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02910_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6420 -0.0530 0.6590 O.3 1 UNK -0.2856 2 C 3.3560 0.2980 0.4010 C.ar 1 UNK 0.2053 3 C1 2.5050 -0.5200 -0.3250 C.ar 1 UNK 0.0753 4 N 1.2190 -0.2150 -0.6070 N.ar 1 UNK -0.2522 5 C2 0.7850 0.9640 -0.1310 C.ar 1 UNK 0.0916 6 C3 1.5340 1.8560 0.6000 C.ar 1 UNK 0.0206 7 C4 2.8530 1.5070 0.8690 C.ar 1 UNK 0.0442 8 O1 -0.7850 1.4380 -1.8590 O.3 1 UNK -0.2135 9 C5 -0.6540 1.3110 -0.4430 C.3 1 UNK 0.2274 10 H 2.8670 -1.4850 -0.7120 H 1 UNK 0.0869 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF02910_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6420 -0.0530 0.6590 O.3 1 UNK -0.2849 2 C 3.3560 0.2980 0.4010 C.ar 1 UNK 0.2148 3 C1 2.5050 -0.5200 -0.3250 C.ar 1 UNK 0.1404 4 N 1.2190 -0.2150 -0.6070 N.ar 1 UNK -0.2426 5 C2 0.7850 0.9640 -0.1310 C.ar 1 UNK 0.0855 6 C3 1.5340 1.8560 0.6000 C.ar 1 UNK 0.0202 7 C4 2.8530 1.5070 0.8690 C.ar 1 UNK 0.0449 8 O1 -0.7850 1.4380 -1.8590 O.3 1 UNK -0.2212 9 C5 -0.6540 1.3110 -0.4430 C.3 1 UNK 0.1704 10 H -1.3450 0.5440 -0.0640 H 1 UNK 0.0726 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 10 1 @MOLECULE FDBF02911_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7380 -2.8060 0.1500 O.3 1 UNK -0.2133 2 C 2.9960 -1.8300 -0.8500 C.3 1 UNK 0.2306 3 O1 4.6420 -0.0530 0.6590 O.3 1 UNK -0.2852 4 C1 3.3560 0.2980 0.4010 C.ar 1 UNK 0.2116 5 C2 2.5050 -0.5200 -0.3250 C.ar 1 UNK 0.1301 6 N 1.2190 -0.2150 -0.6070 N.ar 1 UNK -0.2522 7 C3 0.7850 0.9640 -0.1310 C.ar 1 UNK 0.0366 8 C4 1.5340 1.8560 0.6000 C.ar 1 UNK 0.0139 9 C5 2.8530 1.5070 0.8690 C.ar 1 UNK 0.0443 10 H -0.2610 1.2160 -0.3580 H 1 UNK 0.0836 @BOND 1 1 2 1 2 2 5 1 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02912_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6170 0.2420 0.0860 C.3 1 UNK 0.0129 2 O 4.6420 -0.0530 0.6590 O.3 1 UNK -0.2849 3 C1 3.3560 0.2980 0.4010 C.ar 1 UNK 0.2148 4 C2 2.5050 -0.5200 -0.3250 C.ar 1 UNK 0.1404 5 N 1.2190 -0.2150 -0.6070 N.ar 1 UNK -0.2423 6 C3 0.7850 0.9640 -0.1310 C.ar 1 UNK 0.0891 7 C4 1.5340 1.8560 0.6000 C.ar 1 UNK 0.0205 8 C5 2.8530 1.5070 0.8690 C.ar 1 UNK 0.0450 9 O1 -0.7850 1.4380 -1.8590 O.3 1 UNK -0.2170 10 C6 -0.6540 1.3110 -0.4430 C.3 1 UNK 0.1874 11 H -2.6600 0.5050 -0.1460 H 1 UNK 0.0342 @BOND 1 1 10 1 2 1 11 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 10 1 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF02912_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6170 0.2420 0.0860 C.3 1 UNK 0.0421 2 O 4.6420 -0.0530 0.6590 O.3 1 UNK -0.2856 3 C1 3.3560 0.2980 0.4010 C.ar 1 UNK 0.2053 4 C2 2.5050 -0.5200 -0.3250 C.ar 1 UNK 0.0753 5 N 1.2190 -0.2150 -0.6070 N.ar 1 UNK -0.2523 6 C3 0.7850 0.9640 -0.1310 C.ar 1 UNK 0.0886 7 C4 1.5340 1.8560 0.6000 C.ar 1 UNK 0.0205 8 C5 2.8530 1.5070 0.8690 C.ar 1 UNK 0.0442 9 O1 -0.7850 1.4380 -1.8590 O.3 1 UNK -0.2167 10 C6 -0.6540 1.3110 -0.4430 C.3 1 UNK 0.1916 11 H 2.8670 -1.4850 -0.7120 H 1 UNK 0.0869 @BOND 1 1 10 1 2 2 3 1 3 3 4 ar 4 3 8 ar 5 4 11 1 6 4 5 ar 7 5 6 ar 8 6 10 1 9 6 7 ar 10 7 8 ar 11 9 10 1 @MOLECULE FDBF02913_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6420 -0.0530 0.6590 O.3 1 UNK -0.2849 2 C 3.3560 0.2980 0.4010 C.ar 1 UNK 0.2147 3 C1 2.5050 -0.5200 -0.3250 C.ar 1 UNK 0.1400 4 N 1.2190 -0.2150 -0.6070 N.ar 1 UNK -0.2488 5 C2 0.7850 0.9640 -0.1310 C.ar 1 UNK 0.0369 6 C3 1.5340 1.8560 0.6000 C.ar 1 UNK 0.0139 7 C4 2.8530 1.5070 0.8690 C.ar 1 UNK 0.0446 8 H -0.2610 1.2160 -0.3580 H 1 UNK 0.0836 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 7 ar @MOLECULE FDBF02913_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 25.9010 -15.1390 -0.3020 C.ar 1 UNK 0.0756 2 C1 27.0090 -15.7520 -0.8990 C.ar 1 UNK 0.2053 3 C2 27.1690 -17.1350 -0.7950 C.ar 1 UNK 0.0445 4 C3 26.2250 -17.8840 -0.0910 C.ar 1 UNK 0.0239 5 C4 25.1410 -17.2260 0.4940 C.ar 1 UNK 0.0983 6 N 25.0040 -15.8890 0.3730 N.ar 1 UNK -0.2490 7 O 27.9500 -14.9990 -1.5930 O.3 1 UNK -0.2856 8 H 25.7340 -14.0530 -0.3670 H 1 UNK 0.0869 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 7 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar @MOLECULE FDBF02914_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6030 -1.5450 -0.2880 O.3 1 UNK -0.5055 2 C -1.3400 -2.0360 -0.4800 C.ar 1 UNK 0.1334 3 C1 -0.5690 -2.4260 0.6150 C.ar 1 UNK 0.0324 4 C2 0.7180 -2.9260 0.4200 C.ar 1 UNK -0.0188 5 C3 1.2350 -3.0360 -0.8710 C.ar 1 UNK -0.0041 6 C4 0.4650 -2.6460 -1.9660 C.ar 1 UNK 0.0028 7 C5 -0.8230 -2.1460 -1.7710 C.ar 1 UNK 0.0366 8 C6 1.5430 -3.3420 1.5910 C.3 1 UNK 0.0311 9 H -2.7880 -1.0110 0.6560 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 ar @MOLECULE FDBF02914_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4290 2.3460 0.0000 O.3 1 UNK -0.2872 2 C 0.1430 1.1090 0.0000 C.ar 1 UNK 0.1876 3 C1 -0.6460 -0.0410 0.0000 C.ar 1 UNK -0.0060 4 C2 -0.0430 -1.3000 0.0000 C.ar 1 UNK -0.0055 5 C3 1.3470 -1.4070 0.0000 C.ar 1 UNK -0.0047 6 C4 2.1360 -0.2570 0.0000 C.ar 1 UNK -0.0187 7 C5 1.5340 1.0020 0.0000 C.ar 1 UNK 0.0371 8 C6 3.6230 -0.3720 0.0000 C.3 1 UNK 0.0311 9 H -1.7430 0.0290 0.0000 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 @MOLECULE FDBF02914_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5055 2 C -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0311 3 C1 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0188 4 C2 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0324 5 C3 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1334 6 C4 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0366 7 C5 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0028 8 C6 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0041 9 H -3.5660 -1.9880 1.5420 H 1 UNK 0.2922 @BOND 1 1 5 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02914_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2866 2 C -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0003 3 C1 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0233 4 C2 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0375 5 C3 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1954 6 C4 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0420 7 C5 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0029 8 C6 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0044 9 H -0.7070 2.2740 0.9840 H 1 UNK 0.0361 @BOND 1 1 5 1 2 2 3 1 3 2 9 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02914_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1260 1.4550 0.2580 C.3 1 UNK 0.0003 2 O -2.6740 -1.9400 -1.8660 O.3 1 UNK -0.2866 3 C1 -2.2840 -1.2830 -0.7400 C.ar 1 UNK 0.1954 4 C2 -1.3120 -0.2860 -0.8150 C.ar 1 UNK 0.0375 5 C3 -0.9370 0.3640 0.3410 C.ar 1 UNK -0.0233 6 C4 -1.4870 0.0650 1.5690 C.ar 1 UNK -0.0044 7 C5 -2.4590 -0.9320 1.6440 C.ar 1 UNK 0.0029 8 C6 -2.8580 -1.6060 0.4900 C.ar 1 UNK 0.0420 9 H 1.0870 1.0540 -0.0970 H 1 UNK 0.0361 @BOND 1 1 9 1 2 1 5 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02914_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5850 -1.8590 -0.3700 C.3 1 UNK 0.0311 2 C1 -1.1070 -2.0380 -0.5980 C.ar 1 UNK -0.0188 3 C2 -0.2110 -1.8560 0.4550 C.ar 1 UNK 0.0324 4 C3 1.1570 -2.0220 0.2430 C.ar 1 UNK 0.1334 5 C4 1.6300 -2.3700 -1.0220 C.ar 1 UNK 0.0366 6 C5 0.7340 -2.5520 -2.0750 C.ar 1 UNK 0.0028 7 C6 -0.6340 -2.3860 -1.8640 C.ar 1 UNK -0.0041 8 O 2.0310 -1.8460 1.2710 O.3 1 UNK -0.5055 9 H 3.0390 -1.4870 1.0160 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF02914_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3680 -1.1830 -0.0510 C.ar 1 UNK 0.0414 2 C1 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1954 3 C2 -0.0070 1.1730 0.3450 C.ar 1 UNK 0.0372 4 C3 -1.3130 1.4420 -0.0650 C.ar 1 UNK -0.0264 5 C4 -2.1460 0.3990 -0.4680 C.ar 1 UNK -0.0488 6 C5 -1.6730 -0.9140 -0.4610 C.ar 1 UNK -0.0054 7 C6 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0305 8 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.2866 9 H -3.1780 0.5970 -0.7930 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 9 1 9 5 6 ar @MOLECULE FDBF02915_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5850 2.6280 -0.4140 C.ar 1 UNK -0.0213 2 C1 0.8280 2.0390 0.8270 C.ar 1 UNK -0.0126 3 C2 1.8770 1.1330 0.9760 C.ar 1 UNK -0.0454 4 C3 2.6850 0.8160 -0.1170 C.ar 1 UNK -0.0083 5 C4 2.4420 1.4050 -1.3580 C.ar 1 UNK -0.0009 6 C5 1.3930 2.3110 -1.5060 C.ar 1 UNK -0.0043 7 C6 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0468 8 C7 -1.8480 2.9040 -0.9700 C.3 1 UNK 0.1140 9 N -2.2550 1.9480 0.0510 N.3 1 UNK -0.1310 10 H 2.0620 0.6740 1.9580 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF02915_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5850 2.6280 -0.4140 C.ar 1 UNK -0.0207 2 C1 0.8280 2.0390 0.8270 C.ar 1 UNK -0.0042 3 C2 1.8770 1.1330 0.9760 C.ar 1 UNK -0.0003 4 C3 2.6850 0.8160 -0.1170 C.ar 1 UNK -0.0000 5 C4 2.4420 1.4050 -1.3580 C.ar 1 UNK -0.0003 6 C5 1.3930 2.3110 -1.5060 C.ar 1 UNK -0.0042 7 C6 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0448 8 C7 -1.8480 2.9040 -0.9700 C.3 1 UNK 0.0888 9 N -2.2550 1.9480 0.0510 N.3 1 UNK -0.2451 10 H -3.1840 1.4360 -0.2380 H 1 UNK 0.1414 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF02915_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.0744 2 N 7.6230 -3.7890 -0.9360 N.3 1 UNK -0.1371 3 C1 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0411 4 C2 11.2850 -4.2510 0.1560 C.ar 1 UNK -0.0211 5 C3 11.9470 -4.4330 -1.0610 C.ar 1 UNK -0.0042 6 C4 13.2590 -4.9130 -1.0770 C.ar 1 UNK -0.0003 7 C5 13.9300 -5.1860 0.1200 C.ar 1 UNK -0.0000 8 C6 13.2770 -4.9730 1.3360 C.ar 1 UNK -0.0003 9 C7 11.9590 -4.5140 1.3540 C.ar 1 UNK -0.0042 10 H 9.0700 -5.3200 -1.1410 H 1 UNK 0.0519 @BOND 1 1 10 1 2 1 2 1 3 1 3 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02915_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.0888 2 N 7.6230 -3.7890 -0.9360 N.3 1 UNK -0.2451 3 C1 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0448 4 C2 11.2850 -4.2510 0.1560 C.ar 1 UNK -0.0207 5 C3 11.9470 -4.4330 -1.0610 C.ar 1 UNK -0.0042 6 C4 13.2590 -4.9130 -1.0770 C.ar 1 UNK -0.0003 7 C5 13.9300 -5.1860 0.1200 C.ar 1 UNK -0.0000 8 C6 13.2770 -4.9730 1.3360 C.ar 1 UNK -0.0003 9 C7 11.9590 -4.5140 1.3540 C.ar 1 UNK -0.0042 10 H 7.5450 -2.7170 -0.7050 H 1 UNK 0.1414 @BOND 1 1 2 1 2 1 3 1 3 2 10 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02915_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.1140 2 N 7.6230 -3.7890 -0.9360 N.3 1 UNK -0.1310 3 C1 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0468 4 C2 11.2850 -4.2510 0.1560 C.ar 1 UNK -0.0207 5 C3 11.9470 -4.4330 -1.0610 C.ar 1 UNK -0.0048 6 C4 13.2590 -4.9130 -1.0770 C.ar 1 UNK -0.0087 7 C5 13.9300 -5.1860 0.1200 C.ar 1 UNK -0.0451 8 C6 13.2770 -4.9730 1.3360 C.ar 1 UNK -0.0087 9 C7 11.9590 -4.5140 1.3540 C.ar 1 UNK -0.0048 10 H 14.9630 -5.5650 0.1200 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02916_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8420 -0.8540 0.9340 C.3 1 UNK 0.2337 2 O -2.6030 -1.5450 -0.2880 O.3 1 UNK -0.4731 3 O1 -5.0950 -0.4210 0.2210 O.3 1 UNK -0.2237 4 C1 -3.9060 0.2160 0.6960 C.3 1 UNK 0.1742 5 C2 -1.3400 -2.0360 -0.4800 C.ar 1 UNK 0.1383 6 C3 -0.5690 -2.4260 0.6150 C.ar 1 UNK 0.0326 7 C4 0.7180 -2.9260 0.4200 C.ar 1 UNK -0.0188 8 C5 1.2350 -3.0360 -0.8710 C.ar 1 UNK -0.0041 9 C6 0.4650 -2.6460 -1.9660 C.ar 1 UNK 0.0028 10 C7 -0.8230 -2.1460 -1.7710 C.ar 1 UNK 0.0369 11 C8 1.5430 -3.3420 1.5910 C.3 1 UNK 0.0311 12 H -3.6040 0.9730 -0.0430 H 1 UNK 0.0700 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 3 4 1 5 4 12 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02917_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5850 2.6280 -0.4140 C.ar 1 UNK -0.0177 2 C1 0.8280 2.0390 0.8270 C.ar 1 UNK 0.0321 3 C2 1.8770 1.1330 0.9760 C.ar 1 UNK 0.1306 4 C3 2.6850 0.8160 -0.1170 C.ar 1 UNK -0.0110 5 C4 2.4420 1.4050 -1.3580 C.ar 1 UNK -0.0057 6 C5 1.3930 2.3110 -1.5060 C.ar 1 UNK -0.0046 7 O 2.1060 0.5650 2.1930 O.3 1 UNK -0.4720 8 C6 1.2350 0.9430 3.2570 C.3 1 UNK 0.2524 9 C7 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0469 10 C8 -1.8480 2.9040 -0.9700 C.3 1 UNK 0.1140 11 N -2.2550 1.9480 0.0510 N.3 1 UNK -0.1310 12 H 3.5150 0.1020 -0.0100 H 1 UNK 0.0660 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 4 12 1 9 5 6 ar 10 7 8 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02917_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5850 2.6280 -0.4140 C.ar 1 UNK -0.0177 2 C1 0.8280 2.0390 0.8270 C.ar 1 UNK 0.0327 3 C2 1.8770 1.1330 0.9760 C.ar 1 UNK 0.1384 4 C3 2.6850 0.8160 -0.1170 C.ar 1 UNK 0.0369 5 C4 2.4420 1.4050 -1.3580 C.ar 1 UNK 0.0028 6 C5 1.3930 2.3110 -1.5060 C.ar 1 UNK -0.0040 7 O 2.1060 0.5650 2.1930 O.3 1 UNK -0.4714 8 C6 1.2350 0.9430 3.2570 C.3 1 UNK 0.2525 9 C7 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0449 10 C8 -1.8480 2.9040 -0.9700 C.3 1 UNK 0.0888 11 N -2.2550 1.9480 0.0510 N.3 1 UNK -0.2451 12 H -3.1840 1.4360 -0.2380 H 1 UNK 0.1414 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02918_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5850 2.6280 -0.4140 C.ar 1 UNK -0.0211 2 C1 0.8280 2.0390 0.8270 C.ar 1 UNK -0.0096 3 C2 1.8770 1.1330 0.9760 C.ar 1 UNK -0.0113 4 C3 2.6850 0.8160 -0.1170 C.ar 1 UNK 0.1309 5 C4 2.4420 1.4050 -1.3580 C.ar 1 UNK 0.0359 6 C5 1.3930 2.3110 -1.5060 C.ar 1 UNK -0.0011 7 O 3.7130 -0.0680 0.0160 O.3 1 UNK -0.4720 8 C6 4.4900 -0.3380 -1.1490 C.3 1 UNK 0.2524 9 C7 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0468 10 C8 -1.8480 2.9040 -0.9700 C.3 1 UNK 0.1140 11 N -2.2550 1.9480 0.0510 N.3 1 UNK -0.1310 12 H 2.0620 0.6740 1.9580 H 1 UNK 0.0660 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 1 9 5 6 ar 10 7 8 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02918_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5850 2.6280 -0.4140 C.ar 1 UNK -0.0206 2 C1 0.8280 2.0390 0.8270 C.ar 1 UNK -0.0011 3 C2 1.8770 1.1330 0.9760 C.ar 1 UNK 0.0366 4 C3 2.6850 0.8160 -0.1170 C.ar 1 UNK 0.1387 5 C4 2.4420 1.4050 -1.3580 C.ar 1 UNK 0.0366 6 C5 1.3930 2.3110 -1.5060 C.ar 1 UNK -0.0011 7 O 3.7130 -0.0680 0.0160 O.3 1 UNK -0.4714 8 C6 4.4900 -0.3380 -1.1490 C.3 1 UNK 0.2525 9 C7 -0.5490 3.6080 -0.5740 C.3 1 UNK 0.0448 10 C8 -1.8480 2.9040 -0.9700 C.3 1 UNK 0.0888 11 N -2.2550 1.9480 0.0510 N.3 1 UNK -0.2451 12 H -3.1840 1.4360 -0.2380 H 1 UNK 0.1414 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF02919_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8420 -0.8540 0.9340 C.3 1 UNK 0.2376 2 C1 -1.3400 -2.0360 -0.4800 C.ar 1 UNK 0.1384 3 C2 -0.5690 -2.4260 0.6150 C.ar 1 UNK 0.0326 4 C3 0.7180 -2.9260 0.4200 C.ar 1 UNK -0.0188 5 C4 1.2350 -3.0360 -0.8710 C.ar 1 UNK -0.0041 6 C5 0.4650 -2.6460 -1.9660 C.ar 1 UNK 0.0028 7 C6 -0.8230 -2.1460 -1.7710 C.ar 1 UNK 0.0369 8 C7 1.5430 -3.3420 1.5910 C.3 1 UNK 0.0311 9 O -5.0950 -0.4210 0.2210 O.3 1 UNK -0.2195 10 C8 -3.9060 0.2160 0.6960 C.3 1 UNK 0.1912 11 O1 -2.6030 -1.5450 -0.2880 O.3 1 UNK -0.4727 12 C9 -3.4860 1.2700 -0.3320 C.3 1 UNK 0.0106 13 H -2.5560 1.7820 -0.0430 H 1 UNK 0.0339 @BOND 1 1 11 1 2 1 10 1 3 2 7 ar 4 2 11 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 4 8 1 9 5 6 ar 10 6 7 ar 11 9 10 1 12 10 12 1 13 12 13 1 @MOLECULE FDBF02920_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9050 0.6420 -1.9620 O.2 1 UNK -0.2445 2 C -2.6390 0.1750 -0.8540 C.ar 1 UNK 0.3496 3 N -3.5170 0.3160 0.2420 N.ar 1 UNK -0.2786 4 C1 -3.2070 -0.2120 1.4780 C.ar 1 UNK 0.0806 5 C2 -2.0720 -0.8760 1.7020 C.ar 1 UNK 0.0295 6 C3 -1.2020 -0.9890 0.5240 C.ar 1 UNK 0.0429 7 N1 -1.4520 -0.5120 -0.6490 N.ar 1 UNK -0.2007 8 C4 -4.7750 1.0320 0.0640 C.3 1 UNK 0.1107 9 C5 -4.5830 2.5070 0.3580 C.3 1 UNK 0.0266 10 H -0.2690 -1.5390 0.7190 H 1 UNK 0.0838 @BOND 1 1 2 2 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 10 1 10 8 9 1 @MOLECULE FDBF02920_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9050 0.6420 -1.9620 O.2 1 UNK -0.2447 2 C -2.6390 0.1750 -0.8540 C.ar 1 UNK 0.3469 3 N -3.5170 0.3160 0.2420 N.ar 1 UNK -0.3040 4 C1 -3.2070 -0.2120 1.4780 C.ar 1 UNK 0.0775 5 C2 -2.0720 -0.8760 1.7020 C.ar 1 UNK 0.0393 6 C3 -1.2020 -0.9890 0.5240 C.ar 1 UNK 0.1052 7 N1 -1.4520 -0.5120 -0.6490 N.ar 1 UNK -0.1909 8 H -4.4660 0.8560 0.1070 H 1 UNK 0.1705 @BOND 1 1 2 2 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF02921_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9050 0.6420 -1.9620 O.2 1 UNK -0.2485 2 C -2.6390 0.1750 -0.8540 C.2 1 UNK 0.3467 3 N -3.5170 0.3160 0.2420 N.am 1 UNK -0.1637 4 C1 -3.2070 -0.2120 1.4780 C.2 1 UNK 0.0693 5 C2 -2.0720 -0.8760 1.7020 C.3 1 UNK 0.0789 6 C3 -1.2020 -0.9890 0.5240 C.2 1 UNK 0.0138 7 N1 -1.4520 -0.5120 -0.6490 N.am 1 UNK -0.1731 8 H -0.2690 -1.5390 0.7190 H 1 UNK 0.0766 @BOND 1 1 2 2 2 2 7 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 1 7 6 7 2 8 6 8 1 @MOLECULE FDBF02922_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4190 -1.6460 -1.2680 N.ar 1 UNK -0.2193 2 C -1.0590 -1.2740 -0.0260 C.ar 1 UNK 0.1383 3 C1 -1.5570 -0.1720 0.6290 C.ar 1 UNK 0.1674 4 C2 -2.4830 0.5680 -0.0790 C.ar 1 UNK 0.0739 5 N1 -2.8930 0.2590 -1.3260 N.ar 1 UNK -0.2294 6 C3 -2.3290 -0.8450 -1.8530 C.ar 1 UNK 0.1985 7 O -1.1710 0.1720 1.8800 O.3 1 UNK -0.4690 8 C4 -1.9200 -0.3710 2.9710 C.3 1 UNK 0.2526 9 H -2.9270 1.4640 0.3780 H 1 UNK 0.0868 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 4 9 1 8 5 6 ar 9 7 8 1 @MOLECULE FDBF02922_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8680 0.0030 1.0000 C.3 1 UNK 0.1807 2 O -3.2070 -0.7040 -0.0550 O.3 1 UNK -0.4768 3 N 0.0980 -0.9090 1.4560 N.ar 1 UNK -0.2192 4 C1 0.6900 -1.5720 0.4520 C.ar 1 UNK 0.1991 5 N1 0.1400 -1.9800 -0.7020 N.ar 1 UNK -0.2192 6 C2 -1.1670 -1.6730 -0.8380 C.ar 1 UNK 0.1390 7 C3 -1.8990 -0.9950 0.1150 C.ar 1 UNK 0.1763 8 C4 -1.2080 -0.6340 1.2540 C.ar 1 UNK 0.1390 9 H -4.9140 0.1810 0.7110 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 9 1 3 2 7 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02922_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8680 0.0030 1.0000 C.3 1 UNK 0.2526 2 O -3.2070 -0.7040 -0.0550 O.3 1 UNK -0.4683 3 N 0.0980 -0.9090 1.4560 N.ar 1 UNK -0.2300 4 C1 0.6900 -1.5720 0.4520 C.ar 1 UNK 0.1177 5 N1 0.1400 -1.9800 -0.7020 N.ar 1 UNK -0.2300 6 C2 -1.1670 -1.6730 -0.8380 C.ar 1 UNK 0.1382 7 C3 -1.8990 -0.9950 0.1150 C.ar 1 UNK 0.1769 8 C4 -1.2080 -0.6340 1.2540 C.ar 1 UNK 0.1382 9 H 1.7550 -1.8080 0.5900 H 1 UNK 0.1047 @BOND 1 1 2 1 2 2 7 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF02923_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.8050 11.1860 0.8940 C.3 1 UNK -0.0246 2 C1 9.8220 13.4470 1.2830 C.3 1 UNK 0.0966 3 C2 9.4910 12.3870 0.2170 C.3 1 UNK 0.0171 4 O 11.2560 16.4640 -0.0640 O.co2 1 UNK -0.2223 5 C3 11.2180 15.2620 0.5270 C.2 1 UNK 0.4473 6 O1 12.2250 14.6920 0.9210 O.co2 1 UNK -0.2223 7 N 9.9760 14.7450 0.6530 N.am 1 UNK -0.2414 8 C4 8.8320 15.4930 0.1580 C.3 1 UNK 0.1184 9 H 8.4880 10.4640 0.1270 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 3 1 3 2 3 1 4 2 7 1 5 4 5 ar 6 5 7 am 7 5 6 ar 8 7 8 1 @MOLECULE FDBF02923_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.8050 11.1860 0.8940 C.3 1 UNK 0.0018 2 C1 9.8220 13.4470 1.2830 C.3 1 UNK 0.0968 3 C2 9.4910 12.3870 0.2170 C.3 1 UNK 0.0216 4 O 11.2560 16.4640 -0.0640 O.3 1 UNK -0.4662 5 C3 11.2180 15.2620 0.5270 C.2 1 UNK 0.4017 6 O1 12.2250 14.6920 0.9210 O.2 1 UNK -0.2264 7 N 9.9760 14.7450 0.6530 N.am 1 UNK -0.2444 8 C4 8.8320 15.4930 0.1580 C.3 1 UNK 0.1183 9 H 12.2360 16.9340 -0.2310 H 1 UNK 0.2968 @BOND 1 1 3 1 2 2 3 1 3 2 7 1 4 4 9 1 5 4 5 1 6 5 7 am 7 5 6 2 8 7 8 1 @MOLECULE FDBF02923_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2310 0.5450 -0.0900 C.3 1 UNK -0.0246 2 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.2207 3 C1 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4629 4 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.2207 5 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1657 6 C2 0.2150 0.8140 1.0230 C.3 1 UNK 0.0190 7 C3 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.1184 8 H 2.2130 0.9480 0.1980 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 6 1 3 2 3 ar 4 3 5 am 5 3 4 ar 6 5 7 1 7 6 7 1 @MOLECULE FDBF02923_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0019 2 O -3.3820 0.6760 -1.7220 O.3 1 UNK -0.4652 3 C1 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4179 4 O1 -3.7300 0.8780 0.5390 O.2 1 UNK -0.2248 5 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1689 6 C2 0.2150 0.8140 1.0230 C.3 1 UNK 0.0236 7 C3 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.1187 8 H -4.4020 1.0440 -1.9080 H 1 UNK 0.2968 @BOND 1 1 6 1 2 2 8 1 3 2 3 1 4 3 5 am 5 3 4 2 6 5 7 1 7 6 7 1 @MOLECULE FDBF02923_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2310 0.5450 -0.0900 C.3 1 UNK -0.0027 2 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.2207 3 C1 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4629 4 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.2207 5 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1661 6 C2 0.2150 0.8140 1.0230 C.3 1 UNK -0.0005 7 C3 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.1145 8 H -0.1100 1.8640 0.9740 H 1 UNK 0.0333 @BOND 1 1 6 1 2 2 3 ar 3 3 5 am 4 3 4 ar 5 5 7 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF02923_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0015 2 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.2207 3 C1 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4626 4 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.2207 5 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1718 6 C2 0.2150 0.8140 1.0230 C.3 1 UNK 0.0175 7 C3 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0771 8 H -0.7870 -1.1740 1.0180 H 1 UNK 0.0545 @BOND 1 1 6 1 2 2 3 ar 3 3 5 am 4 3 4 ar 5 5 7 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF02924_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6160 0.0650 1.1950 S.3 1 UNK 0.0505 2 O 4.7070 0.8530 1.7380 O.3 1 UNK -0.0610 3 O1 2.8360 -0.7790 2.0820 O.3 1 UNK -0.0610 4 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.1591 5 C 0.2150 0.8140 1.0230 C.3 1 UNK -0.0072 6 C1 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0908 7 C2 3.1490 1.9290 -0.7740 C.3 1 UNK 0.1143 8 H -0.1100 1.8640 0.9740 H 1 UNK 0.0327 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 7 1 5 4 6 1 6 5 6 1 7 5 8 1 @MOLECULE FDBF02924_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6160 0.0650 1.1950 S.3 1 UNK 0.0502 2 O 4.7070 0.8530 1.7380 O.3 1 UNK -0.0610 3 O1 2.8360 -0.7790 2.0820 O.3 1 UNK -0.0610 4 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.1645 5 C 0.2150 0.8140 1.0230 C.3 1 UNK 0.0206 6 C1 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0949 7 C2 3.1490 1.9290 -0.7740 C.3 1 UNK 0.0695 8 H 2.6130 2.8830 -0.8890 H 1 UNK 0.0513 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 7 1 5 4 6 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF02925_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0771 2 C1 -0.8090 -1.7080 0.6770 C.3 1 UNK 0.0189 3 O -3.4820 1.6250 -0.6990 O.3 1 UNK -0.4346 4 C2 -3.0850 0.9490 0.4200 C.2 1 UNK 0.4207 5 O1 -3.7720 0.8050 1.4260 O.2 1 UNK -0.2246 6 N -1.8100 0.4650 0.2370 N.am 1 UNK -0.1748 7 O2 -5.7790 1.4310 -2.6720 O.3 1 UNK -0.3498 8 C3 -5.7700 1.1980 -1.2530 C.3 1 UNK 0.1856 9 C4 -4.7900 2.1850 -0.6550 C.3 1 UNK 0.2024 10 C5 -4.8850 3.3500 -1.6090 C.3 1 UNK 0.0784 11 C6 -5.0820 2.6550 -2.9420 C.3 1 UNK 0.1461 12 H -0.1870 0.2350 1.5610 H 1 UNK 0.0545 @BOND 1 1 6 1 2 1 2 1 3 1 12 1 4 3 9 1 5 3 4 1 6 4 6 am 7 4 5 2 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02925_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3820 0.6760 -1.7220 O.3 1 UNK -0.4346 2 C -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4211 3 O1 -3.7300 0.8780 0.5390 O.2 1 UNK -0.2246 4 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1691 5 O2 -5.6040 -0.4540 -3.4530 O.3 1 UNK -0.3498 6 C1 -5.6410 -0.0300 -2.0790 C.3 1 UNK 0.1856 7 C2 -4.7020 1.1530 -1.9620 C.3 1 UNK 0.2024 8 C3 -4.7870 1.7670 -3.3380 C.3 1 UNK 0.0784 9 C4 -4.9230 0.5440 -4.2240 C.3 1 UNK 0.1461 10 C5 0.2150 0.8140 1.0230 C.3 1 UNK -0.0027 11 C6 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.1141 12 H -0.1100 1.8640 0.9740 H 1 UNK 0.0330 @BOND 1 1 7 1 2 1 2 1 3 2 4 am 4 2 3 2 5 4 11 1 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 10 11 1 12 10 12 1 @MOLECULE FDBF02925_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK -0.0045 2 O -5.6040 -0.4540 -3.4530 O.3 1 UNK -0.3498 3 C1 -5.6410 -0.0300 -2.0790 C.3 1 UNK 0.1856 4 C2 -4.7020 1.1530 -1.9620 C.3 1 UNK 0.2024 5 C3 -4.7870 1.7670 -3.3380 C.3 1 UNK 0.0784 6 C4 -4.9230 0.5440 -4.2240 C.3 1 UNK 0.1461 7 C5 0.2150 0.8140 1.0230 C.3 1 UNK 0.0232 8 C6 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0946 9 O1 -3.3820 0.6760 -1.7220 O.3 1 UNK -0.4346 10 C7 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4210 11 O2 -3.7300 0.8780 0.5390 O.2 1 UNK -0.2246 12 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1708 13 H -1.5600 -2.2310 1.3090 H 1 UNK 0.0330 @BOND 1 1 8 1 2 1 13 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 7 8 1 10 8 12 1 11 9 10 1 12 10 12 am 13 10 11 2 @MOLECULE FDBF02925_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK 0.0232 2 O -5.6040 -0.4540 -3.4530 O.3 1 UNK -0.3498 3 C1 -5.6410 -0.0300 -2.0790 C.3 1 UNK 0.1856 4 C2 -4.7020 1.1530 -1.9620 C.3 1 UNK 0.2024 5 C3 -4.7870 1.7670 -3.3380 C.3 1 UNK 0.0784 6 C4 -4.9230 0.5440 -4.2240 C.3 1 UNK 0.1461 7 C5 0.2150 0.8140 1.0230 C.3 1 UNK -0.0045 8 C6 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0946 9 O1 -3.3820 0.6760 -1.7220 O.3 1 UNK -0.4346 10 C7 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4210 11 O2 -3.7300 0.8780 0.5390 O.2 1 UNK -0.2246 12 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1708 13 H -0.1100 1.8640 0.9740 H 1 UNK 0.0330 @BOND 1 1 8 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 7 8 1 9 7 13 1 10 8 12 1 11 9 10 1 12 10 12 am 13 10 11 2 @MOLECULE FDBF02927_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK -0.0045 2 C1 0.2150 0.8140 1.0230 C.3 1 UNK 0.0215 3 C2 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0946 4 C3 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0018 5 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.2207 6 C4 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4629 7 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.2207 8 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1678 9 H -1.5600 -2.2310 1.3090 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 9 1 3 2 4 1 4 2 3 1 5 3 8 1 6 5 6 ar 7 6 8 am 8 6 7 ar @MOLECULE FDBF02927_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK 0.0232 2 C1 0.2150 0.8140 1.0230 C.3 1 UNK -0.0022 3 C2 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0949 4 C3 1.2310 0.5450 -0.0900 C.3 1 UNK -0.0028 5 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.2207 6 C4 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4629 7 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.2207 8 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1678 9 H -0.1100 1.8640 0.9740 H 1 UNK 0.0332 @BOND 1 1 3 1 2 2 4 1 3 2 3 1 4 2 9 1 5 3 8 1 6 5 6 ar 7 6 8 am 8 6 7 ar @MOLECULE FDBF02927_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK 0.0235 2 C1 0.2150 0.8140 1.0230 C.3 1 UNK 0.0173 3 C2 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0986 4 C3 1.2310 0.5450 -0.0900 C.3 1 UNK -0.0246 5 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.2207 6 C4 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4629 7 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.2207 8 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1675 9 H 2.2130 0.9480 0.1980 H 1 UNK 0.0313 @BOND 1 1 3 1 2 2 4 1 3 2 3 1 4 3 8 1 5 4 9 1 6 5 6 ar 7 6 8 am 8 6 7 ar @MOLECULE FDBF02927_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6930 -1.6030 1.0560 C.3 1 UNK 0.0235 2 C1 0.2150 0.8140 1.0230 C.3 1 UNK 0.0218 3 C2 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0988 4 C3 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0018 5 O -3.3820 0.6760 -1.7220 O.3 1 UNK -0.4652 6 C4 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4179 7 O1 -3.7300 0.8780 0.5390 O.2 1 UNK -0.2248 8 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1707 9 H -4.4020 1.0440 -1.9080 H 1 UNK 0.2968 @BOND 1 1 3 1 2 2 4 1 3 2 3 1 4 3 8 1 5 5 9 1 6 5 6 1 7 6 8 am 8 6 7 2 @MOLECULE FDBF02928_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8810 -2.4640 1.4030 C.ar 1 UNK -0.0205 2 C1 -2.2000 -2.7060 2.7390 C.ar 1 UNK -0.0042 3 C2 -3.3000 -3.5020 3.0610 C.ar 1 UNK -0.0003 4 C3 -4.0810 -4.0560 2.0460 C.ar 1 UNK -0.0000 5 C4 -3.7620 -3.8130 0.7100 C.ar 1 UNK -0.0003 6 C5 -2.6620 -3.0170 0.3880 C.ar 1 UNK -0.0042 7 C6 -0.6930 -1.6030 1.0560 C.3 1 UNK 0.0478 8 C7 0.2150 0.8140 1.0230 C.3 1 UNK -0.0042 9 C8 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.0990 10 O -3.3820 0.6760 -1.7220 O.co2 1 UNK -0.2207 11 C9 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4629 12 O1 -3.7300 0.8780 0.5390 O.co2 1 UNK -0.2207 13 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1675 14 H -0.1100 1.8640 0.9740 H 1 UNK 0.0330 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 8 9 1 10 8 14 1 11 9 13 1 12 10 11 ar 13 11 13 am 14 11 12 ar @MOLECULE FDBF02928_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8810 -2.4640 1.4030 C.ar 1 UNK -0.0205 2 C1 -2.2000 -2.7060 2.7390 C.ar 1 UNK -0.0042 3 C2 -3.3000 -3.5020 3.0610 C.ar 1 UNK -0.0003 4 C3 -4.0810 -4.0560 2.0460 C.ar 1 UNK -0.0000 5 C4 -3.7620 -3.8130 0.7100 C.ar 1 UNK -0.0003 6 C5 -2.6620 -3.0170 0.3880 C.ar 1 UNK -0.0042 7 C6 -0.6930 -1.6030 1.0560 C.3 1 UNK 0.0481 8 C7 0.2150 0.8140 1.0230 C.3 1 UNK 0.0239 9 C8 -1.0240 -0.1040 0.9230 C.3 1 UNK 0.1031 10 O -3.3820 0.6760 -1.7220 O.3 1 UNK -0.4652 11 C9 -3.0120 0.5830 -0.4100 C.2 1 UNK 0.4179 12 O1 -3.7300 0.8780 0.5390 O.2 1 UNK -0.2248 13 N -1.7210 0.1110 -0.3290 N.am 1 UNK -0.1703 14 H -4.4020 1.0440 -1.9080 H 1 UNK 0.2968 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 8 9 1 10 9 13 1 11 10 14 1 12 10 11 1 13 11 13 am 14 11 12 2 @MOLECULE FDBF02929_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4040 0.2010 1.7120 O.2 1 UNK -0.2680 2 C 0.2820 0.3260 0.4980 C.2 1 UNK 0.2726 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2124 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3334 5 O1 1.4380 0.9930 -2.6930 O.2 1 UNK -0.2500 6 N1 -0.5220 0.3250 -1.6310 N.am 1 UNK -0.1558 7 C2 -1.0230 0.0520 -0.2860 C.2 1 UNK 0.1485 8 C3 2.6230 1.0530 0.0230 C.3 1 UNK 0.0772 9 H 3.2390 0.1420 0.0000 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 3 8 1 6 4 5 2 7 4 6 1 8 6 7 2 9 8 9 1 @MOLECULE FDBF02931_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4040 0.2010 1.7120 O.2 1 UNK -0.2726 2 C 0.2820 0.3260 0.4980 C.2 1 UNK 0.2506 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2098 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3294 5 O1 1.4380 0.9930 -2.6930 O.2 1 UNK -0.2503 6 N1 -0.5220 0.3250 -1.6310 N.am 1 UNK -0.1825 7 C2 -1.0230 0.0520 -0.2860 C.3 1 UNK 0.1495 8 C3 -1.4250 -1.4130 -0.0720 C.ar 1 UNK 0.0002 9 C4 -1.8530 -1.8460 1.1850 C.ar 1 UNK -0.0025 10 C5 -2.2180 -3.1780 1.3810 C.ar 1 UNK -0.0003 11 C6 -2.1560 -4.0800 0.3190 C.ar 1 UNK -0.0000 12 C7 -1.7280 -3.6510 -0.9370 C.ar 1 UNK -0.0003 13 C8 -1.3630 -2.3200 -1.1320 C.ar 1 UNK -0.0025 14 C9 2.6230 1.0530 0.0230 C.3 1 UNK 0.1245 15 H -1.8370 0.7600 -0.0760 H 1 UNK 0.0666 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 3 14 1 6 4 5 2 7 4 6 am 8 6 7 1 9 7 15 1 10 7 8 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF02931_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4040 0.2010 1.7120 O.2 1 UNK -0.2722 2 C 0.2820 0.3260 0.4980 C.2 1 UNK 0.2564 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2156 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3294 5 O1 1.4380 0.9930 -2.6930 O.2 1 UNK -0.2503 6 N1 -0.5220 0.3250 -1.6310 N.am 1 UNK -0.1759 7 C2 -1.0230 0.0520 -0.2860 C.3 1 UNK 0.1954 8 C3 -1.4250 -1.4130 -0.0720 C.ar 1 UNK 0.0062 9 C4 -1.8530 -1.8460 1.1850 C.ar 1 UNK -0.0021 10 C5 -2.2180 -3.1780 1.3810 C.ar 1 UNK -0.0003 11 C6 -2.1560 -4.0800 0.3190 C.ar 1 UNK -0.0000 12 C7 -1.7280 -3.6510 -0.9370 C.ar 1 UNK -0.0003 13 C8 -1.3630 -2.3200 -1.1320 C.ar 1 UNK -0.0021 14 C9 2.6230 1.0530 0.0230 C.3 1 UNK 0.0769 15 H 3.2390 0.1420 0.0000 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 3 14 1 6 4 5 2 7 4 6 am 8 6 7 1 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF02931_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4040 0.2010 1.7120 O.2 1 UNK -0.2722 2 C 0.2820 0.3260 0.4980 C.2 1 UNK 0.2564 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2156 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3294 5 O1 1.4380 0.9930 -2.6930 O.2 1 UNK -0.2503 6 N1 -0.5220 0.3250 -1.6310 N.am 1 UNK -0.1759 7 C2 -1.0230 0.0520 -0.2860 C.3 1 UNK 0.1954 8 C3 -2.1570 1.0390 0.0060 C.ar 1 UNK 0.0062 9 C4 -3.3510 0.9690 -0.7160 C.ar 1 UNK -0.0021 10 C5 -4.3840 1.8680 -0.4500 C.ar 1 UNK -0.0003 11 C6 -4.2260 2.8390 0.5390 C.ar 1 UNK -0.0000 12 C7 -3.0360 2.9110 1.2610 C.ar 1 UNK -0.0003 13 C8 -2.0030 2.0120 0.9950 C.ar 1 UNK -0.0021 14 C9 2.6230 1.0530 0.0230 C.3 1 UNK 0.0769 15 H 3.2390 0.1420 0.0000 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 3 14 1 6 4 5 2 7 4 6 am 8 6 7 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF02932_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4040 0.2010 1.7120 O.2 1 UNK -0.2722 2 C 0.2820 0.3260 0.4980 C.2 1 UNK 0.2550 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2364 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3267 5 O1 1.4380 0.9930 -2.6930 O.2 1 UNK -0.2506 6 N1 -0.5220 0.3250 -1.6310 N.am 1 UNK -0.1744 7 C2 -1.0230 0.0520 -0.2860 C.3 1 UNK 0.1858 8 C3 -1.4250 -1.4130 -0.0720 C.ar 1 UNK 0.0077 9 C4 -1.8530 -1.8460 1.1850 C.ar 1 UNK -0.0019 10 C5 -2.2180 -3.1780 1.3810 C.ar 1 UNK -0.0002 11 C6 -2.1560 -4.0800 0.3190 C.ar 1 UNK -0.0000 12 C7 -1.7280 -3.6510 -0.9370 C.ar 1 UNK -0.0002 13 C8 -1.3630 -2.3200 -1.1320 C.ar 1 UNK -0.0019 14 C9 -2.1570 1.0390 0.0060 C.ar 1 UNK 0.0077 15 C10 -3.3510 0.9690 -0.7160 C.ar 1 UNK -0.0019 16 C11 -4.3840 1.8680 -0.4500 C.ar 1 UNK -0.0002 17 C12 -4.2260 2.8390 0.5390 C.ar 1 UNK -0.0000 18 C13 -3.0360 2.9110 1.2610 C.ar 1 UNK -0.0002 19 C14 -2.0030 2.0120 0.9950 C.ar 1 UNK -0.0019 20 H 2.2970 0.9710 -0.0740 H 1 UNK 0.1592 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 3 20 1 6 4 5 2 7 4 6 am 8 6 7 1 9 7 8 1 10 7 14 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 ar 18 14 19 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar @MOLECULE FDBF02933_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4040 0.2010 1.7120 O.2 1 UNK -0.2719 2 C 0.2820 0.3260 0.4980 C.2 1 UNK 0.2579 3 N 1.2720 0.7150 -0.3800 N.am 1 UNK -0.2154 4 C1 0.8140 0.7140 -1.6770 C.2 1 UNK 0.3297 5 O1 1.4380 0.9930 -2.6930 O.2 1 UNK -0.2503 6 N1 -0.5220 0.3250 -1.6310 N.am 1 UNK -0.1742 7 C2 -1.0230 0.0520 -0.2860 C.3 1 UNK 0.1861 8 C3 -1.4250 -1.4130 -0.0720 C.ar 1 UNK 0.0077 9 C4 -1.8530 -1.8460 1.1850 C.ar 1 UNK -0.0019 10 C5 -2.2180 -3.1780 1.3810 C.ar 1 UNK -0.0002 11 C6 -2.1560 -4.0800 0.3190 C.ar 1 UNK -0.0000 12 C7 -1.7280 -3.6510 -0.9370 C.ar 1 UNK -0.0002 13 C8 -1.3630 -2.3200 -1.1320 C.ar 1 UNK -0.0019 14 C9 -2.1570 1.0390 0.0060 C.ar 1 UNK 0.0077 15 C10 -3.3510 0.9690 -0.7160 C.ar 1 UNK -0.0019 16 C11 -4.3840 1.8680 -0.4500 C.ar 1 UNK -0.0002 17 C12 -4.2260 2.8390 0.5390 C.ar 1 UNK -0.0000 18 C13 -3.0360 2.9110 1.2610 C.ar 1 UNK -0.0002 19 C14 -2.0030 2.0120 0.9950 C.ar 1 UNK -0.0019 20 C15 2.6230 1.0530 0.0230 C.3 1 UNK 0.0769 21 H 3.2390 0.1420 0.0000 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 3 20 1 6 4 5 2 7 4 6 am 8 6 7 1 9 7 8 1 10 7 14 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 ar 18 14 19 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 20 21 1 @MOLECULE FDBF02934_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.2540 1.0480 2.1860 O.3 1 UNK -0.3510 2 C 6.9670 1.5600 2.5520 C.3 1 UNK 0.1454 3 C1 6.7220 2.9860 2.0100 C.3 1 UNK 0.1774 4 C2 7.0810 3.1070 0.5090 C.3 1 UNK 0.0437 5 C3 8.4130 2.4010 0.1950 C.3 1 UNK 0.1800 6 O1 8.6040 2.3860 -1.2230 O.3 1 UNK -0.2207 7 C4 8.3480 0.9690 0.7630 C.3 1 UNK 0.1746 8 C5 6.8250 1.5580 4.0850 C.3 1 UNK 0.0348 9 O2 5.3580 3.3750 2.2410 O.3 1 UNK -0.2208 10 H 7.1290 4.1550 0.1750 H 1 UNK 0.0367 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 9 1 7 4 10 1 8 4 5 1 9 5 6 1 10 5 7 1 @MOLECULE FDBF02934_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.2540 1.0480 2.1860 O.3 1 UNK -0.3577 2 C 6.9670 1.5600 2.5520 C.3 1 UNK 0.1452 3 C1 6.7220 2.9860 2.0100 C.3 1 UNK 0.1815 4 C2 7.0810 3.1070 0.5090 C.3 1 UNK 0.0705 5 C3 8.4130 2.4010 0.1950 C.3 1 UNK 0.1775 6 O1 8.6040 2.3860 -1.2230 O.3 1 UNK -0.2208 7 C4 8.3480 0.9690 0.7630 C.3 1 UNK 0.1241 8 C5 6.8250 1.5580 4.0850 C.3 1 UNK 0.0348 9 O2 5.3580 3.3750 2.2410 O.3 1 UNK -0.2205 10 H 9.2260 0.3750 0.4690 H 1 UNK 0.0654 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 5 7 1 10 7 10 1 @MOLECULE FDBF02934_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.2540 1.0480 2.1860 O.3 1 UNK -0.3511 2 C 6.9670 1.5600 2.5520 C.3 1 UNK 0.1421 3 C1 6.7220 2.9860 2.0100 C.3 1 UNK 0.1401 4 C2 7.0810 3.1070 0.5090 C.3 1 UNK 0.0672 5 C3 8.4130 2.4010 0.1950 C.3 1 UNK 0.1839 6 O1 8.6040 2.3860 -1.2230 O.3 1 UNK -0.2204 7 C4 8.3480 0.9690 0.7630 C.3 1 UNK 0.1749 8 C5 6.8250 1.5580 4.0850 C.3 1 UNK 0.0346 9 O2 5.3580 3.3750 2.2410 O.3 1 UNK -0.3819 10 H 4.6700 2.8570 1.5560 H 1 UNK 0.2104 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 5 7 1 10 9 10 1 @MOLECULE FDBF02936_H_1 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9070 -0.9720 -0.7040 C.3 1 UNK -0.0264 2 O 9.4700 -5.1620 1.0860 O.3 1 UNK -0.2183 3 C1 9.7190 -4.8990 -0.2990 C.3 1 UNK 0.1739 4 C2 8.6430 -3.9420 -0.8560 C.3 1 UNK 0.0347 5 C3 8.7930 -2.5620 -0.1770 C.3 1 UNK 0.0025 6 C4 8.3400 -1.4010 -1.0820 C.3 1 UNK -0.0041 7 C5 9.3630 -0.2450 -0.9770 C.3 1 UNK -0.0003 8 C6 10.7490 -0.7110 -1.4780 C.3 1 UNK 0.0006 9 C7 11.6360 0.5150 -1.8020 C.3 1 UNK 0.0116 10 C8 11.7270 1.4690 -0.5900 C.3 1 UNK 0.1096 11 C9 12.5780 0.8710 0.4920 C.2 1 UNK 0.3169 12 O1 13.8940 0.9060 0.2490 O.3 1 UNK -0.4519 13 C10 14.6630 0.2030 1.2360 C.3 1 UNK 0.1733 14 C11 14.7400 -1.2980 0.8880 C.3 1 UNK 0.0696 15 C12 13.4240 -1.9850 1.1040 C.2 1 UNK -0.0224 16 C13 12.9060 -2.7900 0.1740 C.2 1 UNK -0.0047 17 C14 11.5980 -3.4290 0.3750 C.2 1 UNK -0.0024 18 C15 11.0910 -4.3110 -0.4900 C.2 1 UNK 0.0061 19 C16 16.0970 0.7640 1.2220 C.3 1 UNK 0.0477 20 O2 12.0760 0.4090 1.5040 O.2 1 UNK -0.2501 21 C17 8.7960 -3.8540 -2.3880 C.3 1 UNK 0.0030 22 H 6.5590 -0.1530 -1.3500 H 1 UNK 0.0313 @BOND 1 1 22 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 18 1 6 4 21 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 20 2 16 12 13 1 17 13 14 1 18 13 19 1 19 14 15 1 20 15 16 2 21 16 17 1 22 17 18 2 @MOLECULE FDBF02936_H_2 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9070 -0.9720 -0.7040 C.3 1 UNK -0.0003 2 O 9.4700 -5.1620 1.0860 O.3 1 UNK -0.2183 3 C1 9.7190 -4.8990 -0.2990 C.3 1 UNK 0.1739 4 C2 8.6430 -3.9420 -0.8560 C.3 1 UNK 0.0347 5 C3 8.7930 -2.5620 -0.1770 C.3 1 UNK 0.0026 6 C4 8.3400 -1.4010 -1.0820 C.3 1 UNK -0.0038 7 C5 9.3630 -0.2450 -0.9770 C.3 1 UNK -0.0224 8 C6 10.7490 -0.7110 -1.4780 C.3 1 UNK -0.0037 9 C7 11.6360 0.5150 -1.8020 C.3 1 UNK 0.0113 10 C8 11.7270 1.4690 -0.5900 C.3 1 UNK 0.1096 11 C9 12.5780 0.8710 0.4920 C.2 1 UNK 0.3169 12 O1 13.8940 0.9060 0.2490 O.3 1 UNK -0.4519 13 C10 14.6630 0.2030 1.2360 C.3 1 UNK 0.1733 14 C11 14.7400 -1.2980 0.8880 C.3 1 UNK 0.0696 15 C12 13.4240 -1.9850 1.1040 C.2 1 UNK -0.0224 16 C13 12.9060 -2.7900 0.1740 C.2 1 UNK -0.0047 17 C14 11.5980 -3.4290 0.3750 C.2 1 UNK -0.0024 18 C15 11.0910 -4.3110 -0.4900 C.2 1 UNK 0.0061 19 C16 16.0970 0.7640 1.2220 C.3 1 UNK 0.0477 20 O2 12.0760 0.4090 1.5040 O.2 1 UNK -0.2501 21 C17 8.7960 -3.8540 -2.3880 C.3 1 UNK 0.0030 22 H 9.4600 0.0940 0.0650 H 1 UNK 0.0316 @BOND 1 1 6 1 2 2 3 1 3 3 4 1 4 3 18 1 5 4 21 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 22 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 20 2 16 12 13 1 17 13 14 1 18 13 19 1 19 14 15 1 20 15 16 2 21 16 17 1 22 17 18 2 @MOLECULE FDBF02936_H_3 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9070 -0.9720 -0.7040 C.3 1 UNK -0.0000 2 O 9.4700 -5.1620 1.0860 O.3 1 UNK -0.2183 3 C1 9.7190 -4.8990 -0.2990 C.3 1 UNK 0.1739 4 C2 8.6430 -3.9420 -0.8560 C.3 1 UNK 0.0347 5 C3 8.7930 -2.5620 -0.1770 C.3 1 UNK 0.0029 6 C4 8.3400 -1.4010 -1.0820 C.3 1 UNK -0.0002 7 C5 9.3630 -0.2450 -0.9770 C.3 1 UNK -0.0042 8 C6 10.7490 -0.7110 -1.4780 C.3 1 UNK -0.0219 9 C7 11.6360 0.5150 -1.8020 C.3 1 UNK 0.0074 10 C8 11.7270 1.4690 -0.5900 C.3 1 UNK 0.1092 11 C9 12.5780 0.8710 0.4920 C.2 1 UNK 0.3169 12 O1 13.8940 0.9060 0.2490 O.3 1 UNK -0.4519 13 C10 14.6630 0.2030 1.2360 C.3 1 UNK 0.1733 14 C11 14.7400 -1.2980 0.8880 C.3 1 UNK 0.0696 15 C12 13.4240 -1.9850 1.1040 C.2 1 UNK -0.0224 16 C13 12.9060 -2.7900 0.1740 C.2 1 UNK -0.0047 17 C14 11.5980 -3.4290 0.3750 C.2 1 UNK -0.0024 18 C15 11.0910 -4.3110 -0.4900 C.2 1 UNK 0.0061 19 C16 16.0970 0.7640 1.2220 C.3 1 UNK 0.0477 20 O2 12.0760 0.4090 1.5040 O.2 1 UNK -0.2501 21 C17 8.7960 -3.8540 -2.3880 C.3 1 UNK 0.0030 22 H 10.6170 -1.3350 -2.3730 H 1 UNK 0.0316 @BOND 1 1 6 1 2 2 3 1 3 3 4 1 4 3 18 1 5 4 21 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 22 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 20 2 16 12 13 1 17 13 14 1 18 13 19 1 19 14 15 1 20 15 16 2 21 16 17 1 22 17 18 2 @MOLECULE FDBF02936_H_4 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9070 -0.9720 -0.7040 C.3 1 UNK 0.0000 2 O 9.4700 -5.1620 1.0860 O.3 1 UNK -0.2183 3 C1 9.7190 -4.8990 -0.2990 C.3 1 UNK 0.1739 4 C2 8.6430 -3.9420 -0.8560 C.3 1 UNK 0.0347 5 C3 8.7930 -2.5620 -0.1770 C.3 1 UNK 0.0029 6 C4 8.3400 -1.4010 -1.0820 C.3 1 UNK 0.0001 7 C5 9.3630 -0.2450 -0.9770 C.3 1 UNK -0.0003 8 C6 10.7490 -0.7110 -1.4780 C.3 1 UNK -0.0037 9 C7 11.6360 0.5150 -1.8020 C.3 1 UNK -0.0113 10 C8 11.7270 1.4690 -0.5900 C.3 1 UNK 0.1053 11 C9 12.5780 0.8710 0.4920 C.2 1 UNK 0.3165 12 O1 13.8940 0.9060 0.2490 O.3 1 UNK -0.4519 13 C10 14.6630 0.2030 1.2360 C.3 1 UNK 0.1733 14 C11 14.7400 -1.2980 0.8880 C.3 1 UNK 0.0696 15 C12 13.4240 -1.9850 1.1040 C.2 1 UNK -0.0224 16 C13 12.9060 -2.7900 0.1740 C.2 1 UNK -0.0047 17 C14 11.5980 -3.4290 0.3750 C.2 1 UNK -0.0024 18 C15 11.0910 -4.3110 -0.4900 C.2 1 UNK 0.0061 19 C16 16.0970 0.7640 1.2220 C.3 1 UNK 0.0477 20 O2 12.0760 0.4090 1.5040 O.2 1 UNK -0.2501 21 C17 8.7960 -3.8540 -2.3880 C.3 1 UNK 0.0030 22 H 12.6370 0.1840 -2.1150 H 1 UNK 0.0321 @BOND 1 1 6 1 2 2 3 1 3 3 4 1 4 3 18 1 5 4 21 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 22 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 20 2 16 12 13 1 17 13 14 1 18 13 19 1 19 14 15 1 20 15 16 2 21 16 17 1 22 17 18 2 @MOLECULE FDBF02936_H_5 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.4700 -5.1620 1.0860 O.3 1 UNK -0.2183 2 C 9.7190 -4.8990 -0.2990 C.3 1 UNK 0.1739 3 C1 8.6430 -3.9420 -0.8560 C.3 1 UNK 0.0347 4 C2 8.7930 -2.5620 -0.1770 C.3 1 UNK 0.0025 5 C3 8.3400 -1.4010 -1.0820 C.3 1 UNK -0.0041 6 C4 9.3630 -0.2450 -0.9770 C.3 1 UNK -0.0224 7 C5 10.7490 -0.7110 -1.4780 C.3 1 UNK -0.0037 8 C6 11.6360 0.5150 -1.8020 C.3 1 UNK 0.0113 9 C7 11.7270 1.4690 -0.5900 C.3 1 UNK 0.1096 10 C8 12.5780 0.8710 0.4920 C.2 1 UNK 0.3169 11 O1 13.8940 0.9060 0.2490 O.3 1 UNK -0.4519 12 C9 14.6630 0.2030 1.2360 C.3 1 UNK 0.1733 13 C10 14.7400 -1.2980 0.8880 C.3 1 UNK 0.0696 14 C11 13.4240 -1.9850 1.1040 C.2 1 UNK -0.0224 15 C12 12.9060 -2.7900 0.1740 C.2 1 UNK -0.0047 16 C13 11.5980 -3.4290 0.3750 C.2 1 UNK -0.0024 17 C14 11.0910 -4.3110 -0.4900 C.2 1 UNK 0.0061 18 C15 16.0970 0.7640 1.2220 C.3 1 UNK 0.0477 19 O2 12.0760 0.4090 1.5040 O.2 1 UNK -0.2501 20 C16 8.7960 -3.8540 -2.3880 C.3 1 UNK 0.0030 21 H 9.4600 0.0940 0.0650 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 3 1 3 2 17 1 4 3 20 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 21 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 19 2 15 11 12 1 16 12 13 1 17 12 18 1 18 13 14 1 19 14 15 2 20 15 16 1 21 16 17 2 @MOLECULE FDBF02936_H_6 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.4700 -5.1620 1.0860 O.3 1 UNK -0.2183 2 C 9.7190 -4.8990 -0.2990 C.3 1 UNK 0.1739 3 C1 8.6430 -3.9420 -0.8560 C.3 1 UNK 0.0344 4 C2 8.7930 -2.5620 -0.1770 C.3 1 UNK -0.0014 5 C3 8.3400 -1.4010 -1.0820 C.3 1 UNK -0.0224 6 C4 9.3630 -0.2450 -0.9770 C.3 1 UNK -0.0042 7 C5 10.7490 -0.7110 -1.4780 C.3 1 UNK 0.0003 8 C6 11.6360 0.5150 -1.8020 C.3 1 UNK 0.0116 9 C7 11.7270 1.4690 -0.5900 C.3 1 UNK 0.1096 10 C8 12.5780 0.8710 0.4920 C.2 1 UNK 0.3169 11 O1 13.8940 0.9060 0.2490 O.3 1 UNK -0.4519 12 C9 14.6630 0.2030 1.2360 C.3 1 UNK 0.1733 13 C10 14.7400 -1.2980 0.8880 C.3 1 UNK 0.0696 14 C11 13.4240 -1.9850 1.1040 C.2 1 UNK -0.0224 15 C12 12.9060 -2.7900 0.1740 C.2 1 UNK -0.0047 16 C13 11.5980 -3.4290 0.3750 C.2 1 UNK -0.0024 17 C14 11.0910 -4.3110 -0.4900 C.2 1 UNK 0.0061 18 C15 16.0970 0.7640 1.2220 C.3 1 UNK 0.0477 19 O2 12.0760 0.4090 1.5040 O.2 1 UNK -0.2501 20 C16 8.7960 -3.8540 -2.3880 C.3 1 UNK 0.0030 21 H 7.3180 -1.0950 -0.8120 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 3 1 3 2 17 1 4 3 20 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 21 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 19 2 15 11 12 1 16 12 13 1 17 12 18 1 18 13 14 1 19 14 15 2 20 15 16 1 21 16 17 2 @MOLECULE FDBF02936_H_7 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.4700 -5.1620 1.0860 O.3 1 UNK -0.2183 2 C 9.7190 -4.8990 -0.2990 C.3 1 UNK 0.1739 3 C1 8.6430 -3.9420 -0.8560 C.3 1 UNK 0.0347 4 C2 8.7930 -2.5620 -0.1770 C.3 1 UNK 0.0029 5 C3 8.3400 -1.4010 -1.0820 C.3 1 UNK -0.0002 6 C4 9.3630 -0.2450 -0.9770 C.3 1 UNK -0.0042 7 C5 10.7490 -0.7110 -1.4780 C.3 1 UNK -0.0219 8 C6 11.6360 0.5150 -1.8020 C.3 1 UNK 0.0074 9 C7 11.7270 1.4690 -0.5900 C.3 1 UNK 0.1092 10 C8 12.5780 0.8710 0.4920 C.2 1 UNK 0.3169 11 O1 13.8940 0.9060 0.2490 O.3 1 UNK -0.4519 12 C9 14.6630 0.2030 1.2360 C.3 1 UNK 0.1733 13 C10 14.7400 -1.2980 0.8880 C.3 1 UNK 0.0696 14 C11 13.4240 -1.9850 1.1040 C.2 1 UNK -0.0224 15 C12 12.9060 -2.7900 0.1740 C.2 1 UNK -0.0047 16 C13 11.5980 -3.4290 0.3750 C.2 1 UNK -0.0024 17 C14 11.0910 -4.3110 -0.4900 C.2 1 UNK 0.0061 18 C15 16.0970 0.7640 1.2220 C.3 1 UNK 0.0477 19 O2 12.0760 0.4090 1.5040 O.2 1 UNK -0.2501 20 C16 8.7960 -3.8540 -2.3880 C.3 1 UNK 0.0030 21 H 10.6170 -1.3350 -2.3730 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 3 1 3 2 17 1 4 3 20 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 21 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 19 2 15 11 12 1 16 12 13 1 17 12 18 1 18 13 14 1 19 14 15 2 20 15 16 1 21 16 17 2 @MOLECULE FDBF02936_H_8 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.4700 -5.1620 1.0860 O.3 1 UNK -0.2183 2 C 9.7190 -4.8990 -0.2990 C.3 1 UNK 0.1739 3 C1 8.6430 -3.9420 -0.8560 C.3 1 UNK 0.0347 4 C2 8.7930 -2.5620 -0.1770 C.3 1 UNK 0.0029 5 C3 8.3400 -1.4010 -1.0820 C.3 1 UNK 0.0001 6 C4 9.3630 -0.2450 -0.9770 C.3 1 UNK -0.0003 7 C5 10.7490 -0.7110 -1.4780 C.3 1 UNK -0.0037 8 C6 11.6360 0.5150 -1.8020 C.3 1 UNK -0.0113 9 C7 11.7270 1.4690 -0.5900 C.3 1 UNK 0.1053 10 C8 12.5780 0.8710 0.4920 C.2 1 UNK 0.3165 11 O1 13.8940 0.9060 0.2490 O.3 1 UNK -0.4519 12 C9 14.6630 0.2030 1.2360 C.3 1 UNK 0.1733 13 C10 14.7400 -1.2980 0.8880 C.3 1 UNK 0.0696 14 C11 13.4240 -1.9850 1.1040 C.2 1 UNK -0.0224 15 C12 12.9060 -2.7900 0.1740 C.2 1 UNK -0.0047 16 C13 11.5980 -3.4290 0.3750 C.2 1 UNK -0.0024 17 C14 11.0910 -4.3110 -0.4900 C.2 1 UNK 0.0061 18 C15 16.0970 0.7640 1.2220 C.3 1 UNK 0.0477 19 O2 12.0760 0.4090 1.5040 O.2 1 UNK -0.2501 20 C16 8.7960 -3.8540 -2.3880 C.3 1 UNK 0.0030 21 H 12.6370 0.1840 -2.1150 H 1 UNK 0.0321 @BOND 1 1 2 1 2 2 3 1 3 2 17 1 4 3 20 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 21 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 19 2 15 11 12 1 16 12 13 1 17 12 18 1 18 13 14 1 19 14 15 2 20 15 16 1 21 16 17 2 @MOLECULE FDBF02937_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7790 1.0530 0.4050 C.3 1 UNK 0.0137 2 Cl -3.2190 -3.3750 0.2260 Cl 1 UNK -0.0822 3 C1 -2.6230 -1.7620 0.0500 C.ar 1 UNK 0.0590 4 C2 -1.2380 -1.5680 0.0470 C.ar 1 UNK 0.0289 5 C3 -0.6780 -0.2880 -0.0950 C.ar 1 UNK 0.0862 6 N 0.7020 -0.1520 -0.0420 N.pl3 1 UNK -0.2203 7 C4 1.3740 1.1310 -0.1840 C.3 1 UNK 0.1669 8 N1 0.5810 2.2710 0.4010 N.3 1 UNK -0.1360 9 S -0.9570 2.4330 -0.3940 S.O2 1 UNK 0.0659 10 O -1.8070 3.3230 0.3720 O.2 1 UNK -0.1527 11 O1 -0.7510 2.6310 -1.8160 O.2 1 UNK -0.1527 12 C5 -1.5750 0.7860 -0.2200 C.ar 1 UNK 0.1371 13 C6 -2.9610 0.6080 -0.2140 C.ar 1 UNK 0.0221 14 C7 -3.4820 -0.6750 -0.0800 C.ar 1 UNK 0.0129 15 C8 0.5520 2.2920 1.8940 C.3 1 UNK 0.1168 16 H 3.3710 0.2890 -0.1200 H 1 UNK 0.0345 @BOND 1 1 7 1 2 1 16 1 3 2 3 1 4 3 14 ar 5 3 4 ar 6 4 5 ar 7 5 12 ar 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 15 1 13 9 11 2 14 9 12 1 15 9 10 2 16 12 13 ar 17 13 14 ar @MOLECULE FDBF02937_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7790 1.0530 0.4050 C.3 1 UNK 0.0432 2 Cl -3.2190 -3.3750 0.2260 Cl 1 UNK -0.0828 3 C1 -2.6230 -1.7620 0.0500 C.ar 1 UNK 0.0513 4 C2 -1.2380 -1.5680 0.0470 C.ar 1 UNK 0.0283 5 C3 -0.6780 -0.2880 -0.0950 C.ar 1 UNK 0.0862 6 N 0.7020 -0.1520 -0.0420 N.pl3 1 UNK -0.2200 7 C4 1.3740 1.1310 -0.1840 C.3 1 UNK 0.1712 8 N1 0.5810 2.2710 0.4010 N.3 1 UNK -0.1357 9 S -0.9570 2.4330 -0.3940 S.O2 1 UNK 0.0659 10 O -1.8070 3.3230 0.3720 O.2 1 UNK -0.1527 11 O1 -0.7510 2.6310 -1.8160 O.2 1 UNK -0.1527 12 C5 -1.5750 0.7860 -0.2200 C.ar 1 UNK 0.1365 13 C6 -2.9610 0.6080 -0.2140 C.ar 1 UNK 0.0137 14 C7 -3.4820 -0.6750 -0.0800 C.ar 1 UNK -0.0330 15 C8 0.5520 2.2920 1.8940 C.3 1 UNK 0.1168 16 H -4.5760 -0.7910 -0.0800 H 1 UNK 0.0639 @BOND 1 1 7 1 2 2 3 1 3 3 14 ar 4 3 4 ar 5 4 5 ar 6 5 12 ar 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 15 1 12 9 11 2 13 9 12 1 14 9 10 2 15 12 13 ar 16 13 14 ar 17 14 16 1 @MOLECULE FDBF02938_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2980 -0.0280 0.4660 C.3 1 UNK 0.1569 2 S 3.7540 -0.2050 -0.4590 S.3 1 UNK -0.1595 3 F 7.4950 -0.8930 0.6760 F 1 UNK -0.1691 4 C1 6.3420 -1.0080 -0.0160 C.3 1 UNK 0.4072 5 F1 5.9150 -2.2850 0.0850 F 1 UNK -0.1691 6 F2 6.6270 -0.7800 -1.3190 F 1 UNK -0.1691 7 H 3.1620 0.5590 0.0660 H 1 UNK 0.1025 @BOND 1 1 2 1 2 1 4 1 3 2 7 1 4 3 4 1 5 4 6 1 6 4 5 1 @MOLECULE FDBF02939_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7790 1.0530 0.4050 C.3 1 UNK 0.0319 2 C1 5.2980 -0.0280 0.4660 C.3 1 UNK 0.1605 3 S 3.7540 -0.2050 -0.4590 S.3 1 UNK -0.1362 4 F 7.4950 -0.8930 0.6760 F 1 UNK -0.1691 5 C2 6.3420 -1.0080 -0.0160 C.3 1 UNK 0.4075 6 F1 5.9150 -2.2850 0.0850 F 1 UNK -0.1691 7 F2 6.6270 -0.7800 -1.3190 F 1 UNK -0.1691 8 H 1.7660 1.1090 -0.0200 H 1 UNK 0.0435 @BOND 1 1 3 1 2 1 8 1 3 2 3 1 4 2 5 1 5 4 5 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF02940_H_10 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3530 -0.1240 -2.1240 O.2 1 UNK -0.2652 2 C -0.1580 0.7830 -1.3200 C.ar 1 UNK 0.2832 3 N -1.1150 1.7700 -0.9610 N.ar 1 UNK -0.2454 4 C1 -0.9300 2.8500 -0.0240 C.ar 1 UNK 0.3350 5 O1 -1.8300 3.6620 0.2210 O.2 1 UNK -0.2461 6 N1 0.3430 2.9200 0.5940 N.ar 1 UNK -0.2628 7 C2 1.3110 1.9770 0.2750 C.ar 1 UNK 0.1689 8 N2 2.5800 1.9110 0.7840 N.ar 1 UNK -0.2176 9 C3 3.1140 0.8630 0.1900 C.ar 1 UNK 0.1003 10 N3 2.2370 0.2600 -0.6750 N.ar 1 UNK -0.3011 11 C4 1.0740 0.9730 -0.6240 C.ar 1 UNK 0.1529 12 C5 0.6440 3.9700 1.5590 C.3 1 UNK 0.1366 13 C6 2.4930 -0.9080 -1.4880 C.3 1 UNK 0.1839 14 C7 -2.4190 1.6820 -1.6090 C.3 1 UNK 0.1383 15 C8 2.1450 -2.1480 -0.7900 C.1 1 UNK -0.0657 16 C9 1.8600 -3.1650 -0.2180 C.1 1 UNK -0.0881 17 C10 1.5130 -4.4020 0.4800 C.3 1 UNK 0.0900 18 H 4.1260 0.4510 0.3080 H 1 UNK 0.1030 @BOND 1 1 2 2 2 2 3 ar 3 2 11 ar 4 3 14 1 5 3 4 ar 6 4 5 2 7 4 6 ar 8 6 7 ar 9 6 12 1 10 7 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 9 18 1 15 10 13 1 16 10 11 ar 17 13 15 1 18 15 16 3 19 16 17 1 @MOLECULE FDBF02940_H_11 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3530 -0.1240 -2.1240 O.2 1 UNK -0.2652 2 C -0.1580 0.7830 -1.3200 C.ar 1 UNK 0.2828 3 N -1.1150 1.7700 -0.9610 N.ar 1 UNK -0.2518 4 C1 -0.9300 2.8500 -0.0240 C.ar 1 UNK 0.3347 5 O1 -1.8300 3.6620 0.2210 O.2 1 UNK -0.2462 6 N1 0.3430 2.9200 0.5940 N.ar 1 UNK -0.2628 7 C2 1.3110 1.9770 0.2750 C.ar 1 UNK 0.1697 8 N2 2.5800 1.9110 0.7840 N.ar 1 UNK -0.2063 9 C3 3.1140 0.8630 0.1900 C.ar 1 UNK 0.1809 10 N3 2.2370 0.2600 -0.6750 N.ar 1 UNK -0.2921 11 C4 1.0740 0.9730 -0.6240 C.ar 1 UNK 0.1534 12 C5 0.6440 3.9700 1.5590 C.3 1 UNK 0.1366 13 C6 2.4930 -0.9080 -1.4880 C.3 1 UNK 0.1845 14 C7 -2.4190 1.6820 -1.6090 C.3 1 UNK 0.0881 15 C8 2.1450 -2.1480 -0.7900 C.1 1 UNK -0.0656 16 C9 1.8600 -3.1650 -0.2180 C.1 1 UNK -0.0881 17 C10 1.5130 -4.4020 0.4800 C.3 1 UNK 0.0900 18 H -3.1220 1.0590 -1.0370 H 1 UNK 0.0573 @BOND 1 1 2 2 2 2 3 ar 3 2 11 ar 4 3 14 1 5 3 4 ar 6 4 5 2 7 4 6 ar 8 6 7 ar 9 6 12 1 10 7 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 13 1 15 10 11 ar 16 13 15 1 17 14 18 1 18 15 16 3 19 16 17 1 @MOLECULE FDBF02940_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1750 0.1840 0.9800 C.3 1 UNK 0.0822 2 O -0.2310 -2.1270 0.5920 O.2 1 UNK -0.2652 3 C1 0.5830 -1.2420 0.3430 C.ar 1 UNK 0.2832 4 N 1.9450 -1.4610 0.0070 N.ar 1 UNK -0.2454 5 C2 2.9330 -0.4550 -0.2900 C.ar 1 UNK 0.3350 6 O1 4.1000 -0.7500 -0.5740 O.2 1 UNK -0.2461 7 N1 2.4820 0.8880 -0.2370 N.ar 1 UNK -0.2628 8 C3 1.1580 1.1520 0.0880 C.ar 1 UNK 0.1696 9 N2 0.5750 2.3870 0.1800 N.ar 1 UNK -0.2063 10 C4 -0.6750 2.1320 0.5090 C.ar 1 UNK 0.1798 11 N3 -0.9110 0.7860 0.6300 N.ar 1 UNK -0.3084 12 C5 0.2670 0.1500 0.3590 C.ar 1 UNK 0.1524 13 C6 3.4010 1.9840 -0.5190 C.3 1 UNK 0.1366 14 C7 2.3910 -2.8500 -0.0420 C.3 1 UNK 0.1383 15 H -2.7930 -0.0350 0.0970 H 1 UNK 0.0571 @BOND 1 1 15 1 2 1 11 1 3 2 3 2 4 3 4 ar 5 3 12 ar 6 4 5 ar 7 4 14 1 8 5 6 2 9 5 7 ar 10 7 13 1 11 7 8 ar 12 8 9 ar 13 8 12 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar @MOLECULE FDBF02940_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7490 -0.7700 -1.0320 C.3 1 UNK 0.0440 2 C1 -4.9500 0.0950 -1.3660 C.3 1 UNK 0.0037 3 Cl 2.7840 -2.5340 0.0220 Cl 1 UNK -0.0828 4 C2 1.5140 -1.3670 0.1090 C.ar 1 UNK 0.0512 5 C3 1.7540 -0.0060 -0.0650 C.ar 1 UNK -0.0342 6 C4 0.7020 0.9040 0.0240 C.ar 1 UNK -0.0016 7 C5 -0.5950 0.4440 0.2770 C.ar 1 UNK 0.0694 8 C6 -0.8570 -0.9260 0.4360 C.ar 1 UNK 0.0724 9 N -2.1400 -1.3900 0.6890 N.pl3 1 UNK -0.2174 10 C7 -3.2740 -0.5360 0.3980 C.3 1 UNK 0.1866 11 N1 -2.9570 0.8670 0.6170 N.am 1 UNK -0.1814 12 C8 -1.7010 1.4160 0.4420 C.2 1 UNK 0.2675 13 O -1.4820 2.6230 0.4570 O.2 1 UNK -0.2683 14 C9 0.2180 -1.8220 0.3630 C.ar 1 UNK 0.0271 15 H 2.7620 0.3870 -0.2640 H 1 UNK 0.0639 @BOND 1 1 2 1 2 1 10 1 3 3 4 1 4 4 5 ar 5 4 14 ar 6 5 15 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 12 1 11 8 14 ar 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 am 16 12 13 2 @MOLECULE FDBF02940_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3530 -0.1240 -2.1240 O.2 1 UNK -0.2634 2 C -0.1580 0.7830 -1.3200 C.ar 1 UNK 0.3019 3 N -1.1150 1.7700 -0.9610 N.ar 1 UNK -0.1518 4 C1 -0.9300 2.8500 -0.0240 C.ar 1 UNK 0.3540 5 O1 -1.8300 3.6620 0.2210 O.2 1 UNK -0.2443 6 N1 0.3430 2.9200 0.5940 N.ar 1 UNK -0.2614 7 C2 1.3110 1.9770 0.2750 C.ar 1 UNK 0.1689 8 N2 2.5800 1.9110 0.7840 N.ar 1 UNK -0.2177 9 C3 3.1140 0.8630 0.1900 C.ar 1 UNK 0.0996 10 N3 2.2370 0.2600 -0.6750 N.ar 1 UNK -0.3109 11 C4 1.0740 0.9730 -0.6240 C.ar 1 UNK 0.1539 12 C5 0.6440 3.9700 1.5590 C.3 1 UNK 0.1367 13 C6 2.4930 -0.9080 -1.4880 C.3 1 UNK 0.1315 14 H 4.1260 0.4510 0.3080 H 1 UNK 0.1030 @BOND 1 1 2 2 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 2 6 4 6 ar 7 6 7 ar 8 6 12 1 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 14 1 14 10 13 1 15 10 11 ar @MOLECULE FDBF02940_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3530 -0.1240 -2.1240 O.2 1 UNK -0.2654 2 C -0.1580 0.7830 -1.3200 C.ar 1 UNK 0.2799 3 N -1.1150 1.7700 -0.9610 N.ar 1 UNK -0.2731 4 C1 -0.9300 2.8500 -0.0240 C.ar 1 UNK 0.3317 5 O1 -1.8300 3.6620 0.2210 O.2 1 UNK -0.2464 6 N1 0.3430 2.9200 0.5940 N.ar 1 UNK -0.2630 7 C2 1.3110 1.9770 0.2750 C.ar 1 UNK 0.1696 8 N2 2.5800 1.9110 0.7840 N.ar 1 UNK -0.2063 9 C3 3.1140 0.8630 0.1900 C.ar 1 UNK 0.1802 10 N3 2.2370 0.2600 -0.6750 N.ar 1 UNK -0.3021 11 C4 1.0740 0.9730 -0.6240 C.ar 1 UNK 0.1525 12 C5 0.6440 3.9700 1.5590 C.3 1 UNK 0.1366 13 C6 2.4930 -0.9080 -1.4880 C.3 1 UNK 0.1322 14 H -2.0980 1.7040 -1.4500 H 1 UNK 0.1735 @BOND 1 1 2 2 2 2 3 ar 3 2 11 ar 4 3 14 1 5 3 4 ar 6 4 5 2 7 4 6 ar 8 6 7 ar 9 6 12 1 10 7 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 13 1 15 10 11 ar @MOLECULE FDBF02940_H_5 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3530 -0.1240 -2.1240 O.2 1 UNK -0.2634 2 C -0.1580 0.7830 -1.3200 C.ar 1 UNK 0.3019 3 N -1.1150 1.7700 -0.9610 N.ar 1 UNK -0.1518 4 C1 -0.9300 2.8500 -0.0240 C.ar 1 UNK 0.3540 5 O1 -1.8300 3.6620 0.2210 O.2 1 UNK -0.2443 6 N1 0.3430 2.9200 0.5940 N.ar 1 UNK -0.2614 7 C2 1.3110 1.9770 0.2750 C.ar 1 UNK 0.1697 8 N2 2.5800 1.9110 0.7840 N.ar 1 UNK -0.2063 9 C3 3.1140 0.8630 0.1900 C.ar 1 UNK 0.1798 10 N3 2.2370 0.2600 -0.6750 N.ar 1 UNK -0.3084 11 C4 1.0740 0.9730 -0.6240 C.ar 1 UNK 0.1541 12 C5 0.6440 3.9700 1.5590 C.3 1 UNK 0.1367 13 C6 2.4930 -0.9080 -1.4880 C.3 1 UNK 0.0822 14 H 2.2320 -1.8390 -0.9640 H 1 UNK 0.0571 @BOND 1 1 2 2 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 2 6 4 6 ar 7 6 7 ar 8 6 12 1 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 13 1 14 10 11 ar 15 13 14 1 @MOLECULE FDBF02940_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3530 -0.1240 -2.1240 O.2 1 UNK -0.2652 2 C -0.1580 0.7830 -1.3200 C.ar 1 UNK 0.2832 3 N -1.1150 1.7700 -0.9610 N.ar 1 UNK -0.2454 4 C1 -0.9300 2.8500 -0.0240 C.ar 1 UNK 0.3350 5 O1 -1.8300 3.6620 0.2210 O.2 1 UNK -0.2461 6 N1 0.3430 2.9200 0.5940 N.ar 1 UNK -0.2628 7 C2 1.3110 1.9770 0.2750 C.ar 1 UNK 0.1688 8 N2 2.5800 1.9110 0.7840 N.ar 1 UNK -0.2177 9 C3 3.1140 0.8630 0.1900 C.ar 1 UNK 0.0996 10 N3 2.2370 0.2600 -0.6750 N.ar 1 UNK -0.3110 11 C4 1.0740 0.9730 -0.6240 C.ar 1 UNK 0.1522 12 C5 0.6440 3.9700 1.5590 C.3 1 UNK 0.1366 13 C6 2.4930 -0.9080 -1.4880 C.3 1 UNK 0.1315 14 C7 -2.4190 1.6820 -1.6090 C.3 1 UNK 0.1383 15 H 4.1260 0.4510 0.3080 H 1 UNK 0.1030 @BOND 1 1 2 2 2 2 3 ar 3 2 11 ar 4 3 14 1 5 3 4 ar 6 4 5 2 7 4 6 ar 8 6 7 ar 9 6 12 1 10 7 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 9 15 1 15 10 13 1 16 10 11 ar @MOLECULE FDBF02940_H_7 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3530 -0.1240 -2.1240 O.2 1 UNK -0.2652 2 C -0.1580 0.7830 -1.3200 C.ar 1 UNK 0.2828 3 N -1.1150 1.7700 -0.9610 N.ar 1 UNK -0.2518 4 C1 -0.9300 2.8500 -0.0240 C.ar 1 UNK 0.3347 5 O1 -1.8300 3.6620 0.2210 O.2 1 UNK -0.2462 6 N1 0.3430 2.9200 0.5940 N.ar 1 UNK -0.2628 7 C2 1.3110 1.9770 0.2750 C.ar 1 UNK 0.1696 8 N2 2.5800 1.9110 0.7840 N.ar 1 UNK -0.2063 9 C3 3.1140 0.8630 0.1900 C.ar 1 UNK 0.1802 10 N3 2.2370 0.2600 -0.6750 N.ar 1 UNK -0.3021 11 C4 1.0740 0.9730 -0.6240 C.ar 1 UNK 0.1527 12 C5 0.6440 3.9700 1.5590 C.3 1 UNK 0.1366 13 C6 2.4930 -0.9080 -1.4880 C.3 1 UNK 0.1322 14 C7 -2.4190 1.6820 -1.6090 C.3 1 UNK 0.0881 15 H -3.1220 1.0590 -1.0370 H 1 UNK 0.0573 @BOND 1 1 2 2 2 2 3 ar 3 2 11 ar 4 3 14 1 5 3 4 ar 6 4 5 2 7 4 6 ar 8 6 7 ar 9 6 12 1 10 7 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 13 1 15 10 11 ar 16 14 15 1 @MOLECULE FDBF02940_H_8 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3530 -0.1240 -2.1240 O.2 1 UNK -0.2634 2 C -0.1580 0.7830 -1.3200 C.ar 1 UNK 0.3019 3 N -1.1150 1.7700 -0.9610 N.ar 1 UNK -0.1518 4 C1 -0.9300 2.8500 -0.0240 C.ar 1 UNK 0.3540 5 O1 -1.8300 3.6620 0.2210 O.2 1 UNK -0.2443 6 N1 0.3430 2.9200 0.5940 N.ar 1 UNK -0.2614 7 C2 1.3110 1.9770 0.2750 C.ar 1 UNK 0.1690 8 N2 2.5800 1.9110 0.7840 N.ar 1 UNK -0.2176 9 C3 3.1140 0.8630 0.1900 C.ar 1 UNK 0.1003 10 N3 2.2370 0.2600 -0.6750 N.ar 1 UNK -0.3011 11 C4 1.0740 0.9730 -0.6240 C.ar 1 UNK 0.1546 12 C5 0.6440 3.9700 1.5590 C.3 1 UNK 0.1367 13 C6 2.4930 -0.9080 -1.4880 C.3 1 UNK 0.1839 14 C7 2.1450 -2.1480 -0.7900 C.1 1 UNK -0.0657 15 C8 1.8600 -3.1650 -0.2180 C.1 1 UNK -0.0881 16 C9 1.5130 -4.4020 0.4800 C.3 1 UNK 0.0900 17 H 4.1260 0.4510 0.3080 H 1 UNK 0.1030 @BOND 1 1 2 2 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 2 6 4 6 ar 7 6 7 ar 8 6 12 1 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 17 1 14 10 13 1 15 10 11 ar 16 13 14 1 17 14 15 3 18 15 16 1 @MOLECULE FDBF02940_H_9 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3530 -0.1240 -2.1240 O.2 1 UNK -0.2654 2 C -0.1580 0.7830 -1.3200 C.ar 1 UNK 0.2799 3 N -1.1150 1.7700 -0.9610 N.ar 1 UNK -0.2731 4 C1 -0.9300 2.8500 -0.0240 C.ar 1 UNK 0.3317 5 O1 -1.8300 3.6620 0.2210 O.2 1 UNK -0.2464 6 N1 0.3430 2.9200 0.5940 N.ar 1 UNK -0.2630 7 C2 1.3110 1.9770 0.2750 C.ar 1 UNK 0.1696 8 N2 2.5800 1.9110 0.7840 N.ar 1 UNK -0.2063 9 C3 3.1140 0.8630 0.1900 C.ar 1 UNK 0.1809 10 N3 2.2370 0.2600 -0.6750 N.ar 1 UNK -0.2921 11 C4 1.0740 0.9730 -0.6240 C.ar 1 UNK 0.1532 12 C5 0.6440 3.9700 1.5590 C.3 1 UNK 0.1366 13 C6 2.4930 -0.9080 -1.4880 C.3 1 UNK 0.1845 14 C7 2.1450 -2.1480 -0.7900 C.1 1 UNK -0.0656 15 C8 1.8600 -3.1650 -0.2180 C.1 1 UNK -0.0881 16 C9 1.5130 -4.4020 0.4800 C.3 1 UNK 0.0900 17 H -2.0980 1.7040 -1.4500 H 1 UNK 0.1735 @BOND 1 1 2 2 2 2 3 ar 3 2 11 ar 4 3 17 1 5 3 4 ar 6 4 5 2 7 4 6 ar 8 6 7 ar 9 6 12 1 10 7 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 13 1 15 10 11 ar 16 13 14 1 17 14 15 3 18 15 16 1 @MOLECULE FDBF02941_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.7840 -2.5340 0.0220 Cl 1 UNK -0.0828 2 C 1.5140 -1.3670 0.1090 C.ar 1 UNK 0.0512 3 C1 1.7540 -0.0060 -0.0650 C.ar 1 UNK -0.0342 4 C2 0.7020 0.9040 0.0240 C.ar 1 UNK -0.0016 5 C3 -0.5950 0.4440 0.2770 C.ar 1 UNK 0.0694 6 C4 -0.8570 -0.9260 0.4360 C.ar 1 UNK 0.0725 7 N -2.1400 -1.3900 0.6890 N.pl3 1 UNK -0.2141 8 C5 -3.2740 -0.5360 0.3980 C.3 1 UNK 0.2270 9 N1 -2.9570 0.8670 0.6170 N.am 1 UNK -0.1776 10 C6 -1.7010 1.4160 0.4420 C.2 1 UNK 0.2676 11 O -1.4820 2.6230 0.4570 O.2 1 UNK -0.2683 12 C7 0.2180 -1.8220 0.3630 C.ar 1 UNK 0.0271 13 H 2.7620 0.3870 -0.2640 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 ar 3 2 12 ar 4 3 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 12 ar 10 6 7 1 11 7 8 1 12 8 9 1 13 9 10 am 14 10 11 2 @MOLECULE FDBF02941_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.7840 -2.5340 0.0220 Cl 1 UNK -0.0822 2 C 1.5140 -1.3670 0.1090 C.ar 1 UNK 0.0590 3 C1 1.7540 -0.0060 -0.0650 C.ar 1 UNK 0.0116 4 C2 0.7020 0.9040 0.0240 C.ar 1 UNK 0.0067 5 C3 -0.5950 0.4440 0.2770 C.ar 1 UNK 0.0700 6 C4 -0.8570 -0.9260 0.4360 C.ar 1 UNK 0.0721 7 N -2.1400 -1.3900 0.6890 N.pl3 1 UNK -0.2216 8 C5 -3.2740 -0.5360 0.3980 C.3 1 UNK 0.1654 9 N1 -2.9570 0.8670 0.6170 N.am 1 UNK -0.1856 10 C6 -1.7010 1.4160 0.4420 C.2 1 UNK 0.2673 11 O -1.4820 2.6230 0.4570 O.2 1 UNK -0.2683 12 C7 0.2180 -1.8220 0.3630 C.ar 1 UNK 0.0277 13 H -3.6170 -0.7050 -0.6330 H 1 UNK 0.0779 @BOND 1 1 2 1 2 2 3 ar 3 2 12 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 12 ar 9 6 7 1 10 7 8 1 11 8 13 1 12 8 9 1 13 9 10 am 14 10 11 2 @MOLECULE FDBF02943_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2615 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1489 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2204 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2082 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1349 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0731 7 H -2.0910 1.5600 -1.4290 H 1 UNK 0.1903 @BOND 1 1 2 ar 2 1 7 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 @MOLECULE FDBF02943_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1322 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1360 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1404 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2165 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1621 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0756 7 H -3.1580 -2.4270 -1.1080 H 1 UNK 0.1066 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 1 @MOLECULE FDBF02943_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1318 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1240 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2227 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2061 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1582 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0416 7 H -4.4540 2.0750 0.8590 H 1 UNK 0.0394 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 7 6 7 1 @MOLECULE FDBF02943_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1360 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1322 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1621 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2165 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1404 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 7 H -4.4740 1.4700 -0.2840 H 1 UNK 0.1066 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 6 1 5 3 4 ar 6 4 5 ar 7 5 7 1 @MOLECULE FDBF02944_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2349 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1574 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1383 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2187 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1377 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 8 H -3.1580 -2.4270 -1.1080 H 1 UNK 0.1066 @BOND 1 1 7 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 1 @MOLECULE FDBF02944_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2345 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1454 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2206 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2083 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1338 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0394 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 8 H -4.4540 2.0750 0.8590 H 1 UNK 0.0394 @BOND 1 1 7 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 8 1 @MOLECULE FDBF02944_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2405 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1458 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2206 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2080 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1380 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1034 8 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 7 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 8 7 8 1 @MOLECULE FDBF02945_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2619 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1568 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1602 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2149 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1344 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0731 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 8 H -2.0910 1.5600 -1.4290 H 1 UNK 0.1903 @BOND 1 1 2 ar 2 1 8 1 3 1 5 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 1 @MOLECULE FDBF02945_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1322 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1319 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1624 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2128 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1578 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0416 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0757 8 H -4.4540 2.0750 0.8590 H 1 UNK 0.0394 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 8 1 @MOLECULE FDBF02946_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2560 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1564 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1602 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2078 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1933 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 7 C3 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 8 H -2.0910 1.5600 -1.4290 H 1 UNK 0.1907 @BOND 1 1 2 ar 2 1 8 1 3 1 5 ar 4 2 3 ar 5 3 6 1 6 3 4 ar 7 4 5 ar 8 6 7 1 @MOLECULE FDBF02946_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1360 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1322 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1617 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2165 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1403 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 7 C3 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 8 H -4.4740 1.4700 -0.2840 H 1 UNK 0.1066 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 6 1 5 3 4 ar 6 4 5 ar 7 5 8 1 8 6 7 1 @MOLECULE FDBF02946_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1240 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1315 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1621 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2058 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.2227 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0631 7 C3 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0183 8 H -2.4580 -4.5630 0.0020 H 1 UNK 0.0317 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 6 1 5 3 4 ar 6 4 5 ar 7 6 7 1 8 7 8 1 @MOLECULE FDBF02946_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1322 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1360 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1403 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2165 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1617 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0676 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0085 8 H -3.1580 -2.4270 -1.1080 H 1 UNK 0.1066 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 7 1 @MOLECULE FDBF02947_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2381 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1535 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1601 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2187 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1155 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1548 8 H -4.4740 1.4700 -0.2840 H 1 UNK 0.1044 @BOND 1 1 7 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 6 1 6 3 4 ar 7 4 5 ar 8 5 8 1 @MOLECULE FDBF02947_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2284 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1562 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2079 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1969 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0416 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1556 8 H -2.6890 -3.2870 -0.2460 H 1 UNK 0.0394 @BOND 1 1 7 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 6 1 6 3 4 ar 7 4 5 ar 8 6 8 1 @MOLECULE FDBF02947_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2349 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1609 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2076 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1965 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1038 8 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 7 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 6 1 6 3 4 ar 7 4 5 ar 8 7 8 1 @MOLECULE FDBF02948_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2352 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1454 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2203 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2121 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1162 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1564 13 H -4.4740 1.4700 -0.2840 H 1 UNK 0.1044 @BOND 1 1 12 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 13 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 12 1 12 8 9 ar 13 9 10 ar 14 10 11 ar @MOLECULE FDBF02948_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2262 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1568 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1388 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2117 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1969 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1571 13 H -3.1580 -2.4270 -1.1080 H 1 UNK 0.1066 @BOND 1 1 12 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 13 1 6 3 4 ar 7 4 5 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 12 1 12 8 9 ar 13 9 10 ar 14 10 11 ar @MOLECULE FDBF02948_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2255 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1448 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2210 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2007 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1975 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2524 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0957 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0001 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0104 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0367 12 C7 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1571 13 H 3.2320 1.1990 -0.2410 H 1 UNK 0.0836 @BOND 1 1 12 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 13 1 @MOLECULE FDBF02949_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2349 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1574 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1383 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2187 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1372 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0654 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0084 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 9 H -3.1580 -2.4270 -1.1080 H 1 UNK 0.1066 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 7 1 @MOLECULE FDBF02949_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2342 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1454 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2206 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2080 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1377 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0609 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0184 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 9 H -4.9700 3.0640 1.5860 H 1 UNK 0.0317 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 7 1 9 7 9 1 @MOLECULE FDBF02949_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2406 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1458 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2206 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2080 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1376 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0654 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0084 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1034 9 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF02950_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2560 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1564 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1602 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2078 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1933 6 C2 -2.4370 -4.9890 -0.0370 C.3 1 UNK 0.0005 7 C3 -1.7720 -5.6280 1.1720 C.3 1 UNK 0.0000 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0080 10 H -2.0910 1.5600 -1.4290 H 1 UNK 0.1907 @BOND 1 1 2 ar 2 1 10 1 3 1 5 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 6 9 1 9 6 7 1 10 8 9 1 @MOLECULE FDBF02950_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1360 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1322 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1617 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2165 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1403 6 C2 -2.4370 -4.9890 -0.0370 C.3 1 UNK 0.0005 7 C3 -1.7720 -5.6280 1.1720 C.3 1 UNK 0.0000 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0080 10 H -4.4740 1.4700 -0.2840 H 1 UNK 0.1066 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 10 1 8 6 9 1 9 6 7 1 10 8 9 1 @MOLECULE FDBF02950_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2050 3.4010 1.7080 C.3 1 UNK 0.0005 2 C1 -4.9250 3.7840 3.1520 C.3 1 UNK 0.0000 3 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1322 4 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1360 5 C2 -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1403 6 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2165 7 C3 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1617 8 C4 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0676 9 C5 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0080 10 H -3.1580 -2.4270 -1.1080 H 1 UNK 0.1066 @BOND 1 1 9 1 2 1 2 1 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 1 @MOLECULE FDBF02951_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2381 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1536 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1596 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2187 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1155 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1548 8 C4 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 9 H -4.4740 1.4700 -0.2840 H 1 UNK 0.1044 @BOND 1 1 7 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 6 1 6 3 4 ar 7 4 5 ar 8 5 9 1 9 6 8 1 @MOLECULE FDBF02951_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2349 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2076 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1965 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1038 8 C4 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 9 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 7 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 6 1 6 3 4 ar 7 4 5 ar 8 6 8 1 9 7 9 1 @MOLECULE FDBF02951_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2284 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1530 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1601 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2076 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1969 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0631 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1556 8 C4 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0183 9 H -2.4580 -4.5630 0.0020 H 1 UNK 0.0317 @BOND 1 1 7 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 6 1 6 3 4 ar 7 4 5 ar 8 6 8 1 9 8 9 1 @MOLECULE FDBF02952_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2356 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1601 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2187 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1158 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 13 C8 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1564 14 H -4.4740 1.4700 -0.2840 H 1 UNK 0.1044 @BOND 1 1 13 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 5 14 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 13 1 13 8 9 ar 14 9 10 ar 15 10 11 ar @MOLECULE FDBF02952_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2259 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1527 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1609 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2076 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1972 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2524 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0957 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0001 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0104 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0367 12 C7 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 13 C8 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1571 14 H 3.2320 1.1990 -0.2410 H 1 UNK 0.0836 @BOND 1 1 13 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 14 1 @MOLECULE FDBF02952_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2259 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1531 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1562 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2079 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1972 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0416 13 C8 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1571 14 H -2.6890 -3.2870 -0.2460 H 1 UNK 0.0394 @BOND 1 1 13 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 14 1 @MOLECULE FDBF02953_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2349 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2150 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1333 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0394 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 9 H -4.4540 2.0750 0.8590 H 1 UNK 0.0394 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 9 1 @MOLECULE FDBF02953_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2346 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1536 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1558 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2150 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1380 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0415 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 9 H -2.6890 -3.2870 -0.2460 H 1 UNK 0.0394 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 7 9 1 @MOLECULE FDBF02953_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2410 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1537 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2146 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1376 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1034 9 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 8 9 1 @MOLECULE FDBF02954_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2352 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1454 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2203 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2121 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1162 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2441 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0189 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0813 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0177 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK 0.0015 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK 0.0000 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK 0.0000 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK 0.0000 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK 0.0015 18 C13 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1564 19 H -4.4740 1.4700 -0.2840 H 1 UNK 0.1044 @BOND 1 1 18 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 19 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 18 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 1 16 12 17 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF02954_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2262 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1568 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1388 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2117 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1969 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2441 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0189 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0813 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0177 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK 0.0015 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK 0.0000 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK 0.0000 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK 0.0000 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK 0.0015 18 C13 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1571 19 H -3.1580 -2.4270 -1.1080 H 1 UNK 0.1066 @BOND 1 1 18 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 19 1 6 3 4 ar 7 4 5 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 18 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 1 16 12 17 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF02954_H_3 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2255 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1448 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2210 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2007 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1975 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2441 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0189 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0807 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0099 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK -0.0436 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK -0.0083 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK -0.0006 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK 0.0000 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK 0.0009 18 C13 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1571 19 H 3.3670 -0.8790 0.6060 H 1 UNK 0.0631 @BOND 1 1 18 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 18 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 1 15 12 17 ar 16 12 13 ar 17 13 19 1 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF02956_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2324 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1572 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1383 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2187 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1380 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 13 C8 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 14 H -3.1580 -2.4270 -1.1080 H 1 UNK 0.1066 @BOND 1 1 13 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 14 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 13 1 13 8 9 ar 14 9 10 ar 15 10 11 ar @MOLECULE FDBF02956_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2317 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1452 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2206 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2080 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1388 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2524 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0957 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0001 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0104 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0367 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 13 C8 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 14 H 3.2320 1.1990 -0.2410 H 1 UNK 0.0836 @BOND 1 1 13 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 12 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 14 1 @MOLECULE FDBF02956_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2320 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1452 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2206 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2083 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1341 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0394 13 C8 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 14 H -4.4540 2.0750 0.8590 H 1 UNK 0.0394 @BOND 1 1 13 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 12 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 14 1 @MOLECULE FDBF02957_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2349 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1574 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1383 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2187 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1372 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0654 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0080 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 9 C5 -5.2050 3.4010 1.7080 C.3 1 UNK 0.0005 10 C6 -4.9250 3.7840 3.1520 C.3 1 UNK 0.0000 11 H -3.1580 -2.4270 -1.1080 H 1 UNK 0.1066 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 11 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 7 1 10 7 9 1 11 9 10 1 @MOLECULE FDBF02957_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2406 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1458 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2206 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2080 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1376 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0654 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0080 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1034 9 C5 -5.2050 3.4010 1.7080 C.3 1 UNK 0.0005 10 C6 -4.9250 3.7840 3.1520 C.3 1 UNK 0.0000 11 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 7 1 9 7 9 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF02958_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2619 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1568 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1597 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2149 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1344 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0731 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 8 C4 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0080 9 C5 -2.4370 -4.9890 -0.0370 C.3 1 UNK 0.0005 10 C6 -1.7720 -5.6280 1.1720 C.3 1 UNK 0.0000 11 H -2.0910 1.5600 -1.4290 H 1 UNK 0.1903 @BOND 1 1 2 ar 2 1 11 1 3 1 5 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02958_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1322 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1319 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1620 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2128 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1578 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0416 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 8 C4 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0080 9 C5 -2.4370 -4.9890 -0.0370 C.3 1 UNK 0.0005 10 C6 -1.7720 -5.6280 1.1720 C.3 1 UNK 0.0000 11 H -4.4540 2.0750 0.8590 H 1 UNK 0.0394 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 11 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02959_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2349 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1600 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2150 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1333 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0394 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 10 H -4.4540 2.0750 0.8590 H 1 UNK 0.0394 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 10 1 10 7 9 1 @MOLECULE FDBF02959_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2410 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1537 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1600 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2147 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1376 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1034 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 10 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 7 9 1 10 8 10 1 @MOLECULE FDBF02959_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2346 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1597 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2147 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1380 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0630 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0183 10 H -2.4580 -4.5630 0.0020 H 1 UNK 0.0317 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 7 9 1 10 9 10 1 @MOLECULE FDBF02960_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2321 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1530 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2146 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1383 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2524 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0957 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0001 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0104 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0367 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 13 C8 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 14 C9 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 15 H 3.2320 1.1990 -0.2410 H 1 UNK 0.0836 @BOND 1 1 14 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 13 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 14 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 15 1 @MOLECULE FDBF02960_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2324 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1531 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2150 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1336 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0394 13 C8 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 14 C9 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 15 H -4.4540 2.0750 0.8590 H 1 UNK 0.0394 @BOND 1 1 14 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 13 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 14 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 12 15 1 @MOLECULE FDBF02960_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2321 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1534 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1558 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2150 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1383 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 13 C8 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0415 14 C9 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 15 H -2.6890 -3.2870 -0.2460 H 1 UNK 0.0394 @BOND 1 1 14 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 13 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 14 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 13 15 1 @MOLECULE FDBF02961_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2346 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2147 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1372 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0609 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0184 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 9 C5 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 10 H -4.9700 3.0640 1.5860 H 1 UNK 0.0317 @BOND 1 1 9 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 7 1 10 7 10 1 @MOLECULE FDBF02961_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2346 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1536 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1558 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2150 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1376 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0654 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0084 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0415 9 C5 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 10 H -2.6890 -3.2870 -0.2460 H 1 UNK 0.0394 @BOND 1 1 9 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 7 1 10 8 10 1 @MOLECULE FDBF02961_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2410 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1537 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2147 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1371 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0654 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0084 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 9 C5 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1034 10 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 9 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 7 1 10 9 10 1 @MOLECULE FDBF02962_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2324 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1572 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1383 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2187 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1380 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2441 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0189 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0813 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0177 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK 0.0015 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK 0.0000 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK 0.0000 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK 0.0000 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK 0.0015 18 C13 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 19 C14 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 20 H -3.1580 -2.4270 -1.1080 H 1 UNK 0.1066 @BOND 1 1 19 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 20 1 6 3 4 ar 7 4 5 ar 8 5 18 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 19 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 1 17 12 17 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar @MOLECULE FDBF02962_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2317 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1452 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2206 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2080 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1388 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2441 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0189 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0807 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0099 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK -0.0436 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK -0.0083 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK -0.0006 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK 0.0000 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK 0.0009 18 C13 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 19 C14 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 20 H 3.3670 -0.8790 0.6060 H 1 UNK 0.0631 @BOND 1 1 19 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 18 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 19 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 1 16 12 17 ar 17 12 13 ar 18 13 20 1 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar @MOLECULE FDBF02962_H_3 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2320 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1452 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2206 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2083 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1341 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2441 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0189 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0813 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0177 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK 0.0015 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK 0.0000 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK 0.0000 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK 0.0000 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK 0.0015 18 C13 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0394 19 C14 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 20 H -4.4540 2.0750 0.8590 H 1 UNK 0.0394 @BOND 1 1 19 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 18 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 19 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 1 16 12 17 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 18 20 1 @MOLECULE FDBF02963_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2324 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1572 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1383 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2187 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1375 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0654 13 C8 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0084 14 C9 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 15 H -3.1580 -2.4270 -1.1080 H 1 UNK 0.1066 @BOND 1 1 14 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 15 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 14 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 12 13 1 @MOLECULE FDBF02963_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2317 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1452 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2206 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2080 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1383 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2524 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0957 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0001 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0104 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0367 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0655 13 C8 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0084 14 C9 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 15 H 3.2320 1.1990 -0.2410 H 1 UNK 0.0836 @BOND 1 1 14 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 12 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 14 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 15 1 16 12 13 1 @MOLECULE FDBF02963_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2317 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1452 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.2206 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2080 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1380 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0609 13 C8 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0184 14 C9 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 15 H -4.9700 3.0640 1.5860 H 1 UNK 0.0317 @BOND 1 1 14 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 12 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 14 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 1 16 13 15 1 @MOLECULE FDBF02964_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2356 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1596 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2187 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1158 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 13 C8 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1564 14 C9 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 15 H -4.4740 1.4700 -0.2840 H 1 UNK 0.1044 @BOND 1 1 13 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 5 15 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 13 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 12 14 1 @MOLECULE FDBF02964_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2259 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1527 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2076 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1972 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2524 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0957 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0001 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0104 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0367 12 C7 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 13 C8 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1571 14 C9 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 15 H 3.2320 1.1990 -0.2410 H 1 UNK 0.0836 @BOND 1 1 13 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 15 1 16 12 14 1 @MOLECULE FDBF02964_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2259 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1527 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1601 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2076 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1972 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0631 13 C8 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1571 14 C9 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0183 15 H -2.4580 -4.5630 0.0020 H 1 UNK 0.0317 @BOND 1 1 13 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 14 1 16 14 15 1 @MOLECULE FDBF02965_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2381 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1536 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1596 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2187 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1155 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1548 8 C4 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0080 9 C5 -2.4370 -4.9890 -0.0370 C.3 1 UNK 0.0005 10 C6 -1.7720 -5.6280 1.1720 C.3 1 UNK 0.0000 11 H -4.4740 1.4700 -0.2840 H 1 UNK 0.1044 @BOND 1 1 7 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 6 1 6 3 4 ar 7 4 5 ar 8 5 11 1 9 6 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02965_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2349 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2076 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1965 6 C2 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 7 C3 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1038 8 C4 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0080 9 C5 -2.4370 -4.9890 -0.0370 C.3 1 UNK 0.0005 10 C6 -1.7720 -5.6280 1.1720 C.3 1 UNK 0.0000 11 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 7 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 6 1 6 3 4 ar 7 4 5 ar 8 6 8 1 9 7 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF02966_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2356 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1601 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2187 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1158 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2441 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0189 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0813 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0177 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK 0.0015 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK 0.0000 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK 0.0000 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK 0.0000 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK 0.0015 18 C13 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 19 C14 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1564 20 H -4.4740 1.4700 -0.2840 H 1 UNK 0.1044 @BOND 1 1 19 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 18 1 6 3 4 ar 7 4 5 ar 8 5 20 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 19 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 1 17 12 17 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar @MOLECULE FDBF02966_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2259 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1527 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1609 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2076 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1972 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2441 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0189 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0807 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0099 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK -0.0436 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK -0.0083 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK -0.0006 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK 0.0000 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK 0.0009 18 C13 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 19 C14 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1571 20 H 3.3670 -0.8790 0.6060 H 1 UNK 0.0631 @BOND 1 1 19 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 18 1 6 3 4 ar 7 4 5 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 19 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 1 16 12 17 ar 17 12 13 ar 18 13 20 1 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar @MOLECULE FDBF02966_H_3 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2259 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1531 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1562 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2079 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1972 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2441 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0189 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0813 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0177 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK 0.0015 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK 0.0000 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK 0.0000 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK 0.0000 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK 0.0015 18 C13 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0416 19 C14 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1571 20 H -2.6890 -3.2870 -0.2460 H 1 UNK 0.0394 @BOND 1 1 19 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 18 1 6 3 4 ar 7 4 5 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 19 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 1 16 12 17 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 18 20 1 @MOLECULE FDBF02967_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2619 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1568 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1597 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2149 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1340 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0652 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0084 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 10 H -2.0910 1.5600 -1.4290 H 1 UNK 0.1903 @BOND 1 1 2 ar 2 1 10 1 3 1 5 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 7 1 10 8 9 1 @MOLECULE FDBF02967_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1319 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1319 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1620 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2125 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1617 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0631 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0183 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 10 H -4.9700 3.0640 1.5860 H 1 UNK 0.0317 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 7 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF02968_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2346 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1536 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1558 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2150 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1376 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0654 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0080 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0415 9 C5 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 10 C6 -5.2050 3.4010 1.7080 C.3 1 UNK 0.0005 11 C7 -4.9250 3.7840 3.1520 C.3 1 UNK 0.0000 12 H -2.6890 -3.2870 -0.2460 H 1 UNK 0.0394 @BOND 1 1 9 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 7 1 10 7 10 1 11 8 12 1 12 10 11 1 @MOLECULE FDBF02968_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2410 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1537 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2147 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1371 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0654 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0080 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 9 C5 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1034 10 C6 -5.2050 3.4010 1.7080 C.3 1 UNK 0.0005 11 C7 -4.9250 3.7840 3.1520 C.3 1 UNK 0.0000 12 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 9 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 7 1 10 7 10 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF02969_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2321 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1531 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1600 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2146 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1383 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2524 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0957 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0001 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0104 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0367 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 13 C8 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 14 C9 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 15 C10 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 16 H 3.2320 1.1990 -0.2410 H 1 UNK 0.0836 @BOND 1 1 14 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 13 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 14 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 16 1 17 13 15 1 @MOLECULE FDBF02969_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2324 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1531 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1600 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2150 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1336 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0394 13 C8 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 14 C9 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 15 C10 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 16 H -4.4540 2.0750 0.8590 H 1 UNK 0.0394 @BOND 1 1 14 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 13 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 14 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 12 16 1 17 13 15 1 @MOLECULE FDBF02969_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2321 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1531 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1597 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2146 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1383 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 13 C8 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0630 14 C9 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 15 C10 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0183 16 H -2.4580 -4.5630 0.0020 H 1 UNK 0.0317 @BOND 1 1 14 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 13 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 14 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 13 15 1 17 15 16 1 @MOLECULE FDBF02970_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2349 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1600 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2150 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1333 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0394 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0080 10 C6 -2.4370 -4.9890 -0.0370 C.3 1 UNK 0.0005 11 C7 -1.7720 -5.6280 1.1720 C.3 1 UNK 0.0000 12 H -4.4540 2.0750 0.8590 H 1 UNK 0.0394 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 12 1 10 7 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02970_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2410 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1537 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1600 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2147 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1376 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 7 C3 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 8 C4 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1034 9 C5 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0080 10 C6 -2.4370 -4.9890 -0.0370 C.3 1 UNK 0.0005 11 C7 -1.7720 -5.6280 1.1720 C.3 1 UNK 0.0000 12 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 8 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 7 9 1 10 8 12 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02971_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2321 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1530 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2146 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1383 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2441 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0189 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0807 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0099 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK -0.0436 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK -0.0083 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK -0.0006 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK 0.0000 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK 0.0009 18 C13 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 19 C14 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 20 C15 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 21 H 3.3670 -0.8790 0.6060 H 1 UNK 0.0631 @BOND 1 1 20 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 19 1 6 3 4 ar 7 4 5 ar 8 5 18 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 20 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 1 17 12 17 ar 18 12 13 ar 19 13 21 1 20 13 14 ar 21 14 15 ar 22 15 16 ar 23 16 17 ar @MOLECULE FDBF02971_H_2 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2324 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1531 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2150 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1336 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2441 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0189 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0813 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0177 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK 0.0015 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK 0.0000 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK 0.0000 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK 0.0000 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK 0.0015 18 C13 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0394 19 C14 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 20 C15 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 21 H -4.4540 2.0750 0.8590 H 1 UNK 0.0394 @BOND 1 1 20 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 19 1 6 3 4 ar 7 4 5 ar 8 5 18 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 20 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 1 17 12 17 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 18 21 1 @MOLECULE FDBF02971_H_3 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2321 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1534 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1558 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2150 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1383 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2441 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0189 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0813 12 C7 3.5650 1.1510 -0.1740 C.ar 1 UNK 0.0177 13 C8 4.0410 -0.0420 0.3700 C.ar 1 UNK 0.0015 14 C9 5.4030 -0.1970 0.6280 C.ar 1 UNK 0.0000 15 C10 6.2890 0.8420 0.3420 C.ar 1 UNK 0.0000 16 C11 5.8140 2.0350 -0.2010 C.ar 1 UNK 0.0000 17 C12 4.4520 2.1900 -0.4590 C.ar 1 UNK 0.0015 18 C13 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0734 19 C14 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0415 20 C15 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 21 H -2.6890 -3.2870 -0.2460 H 1 UNK 0.0394 @BOND 1 1 20 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 19 1 6 3 4 ar 7 4 5 ar 8 5 18 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 20 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 1 17 12 17 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 19 21 1 @MOLECULE FDBF02972_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2346 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1600 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2147 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1372 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0609 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0184 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 9 C5 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 10 C6 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 11 H -4.9700 3.0640 1.5860 H 1 UNK 0.0317 @BOND 1 1 9 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 7 1 10 7 11 1 11 8 10 1 @MOLECULE FDBF02972_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2410 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1537 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1600 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2147 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1371 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0654 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0084 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0676 9 C5 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1034 10 C6 -2.5110 -3.4690 0.1030 C.3 1 UNK 0.0085 11 H -0.8550 1.7200 -1.2130 H 1 UNK 0.0589 @BOND 1 1 9 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 7 1 10 8 10 1 11 9 11 1 @MOLECULE FDBF02972_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2346 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1533 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1597 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2147 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1376 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0654 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0084 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0630 9 C5 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1551 10 C6 -2.5110 -3.4690 0.1030 C.3 1 UNK -0.0183 11 H -2.4580 -4.5630 0.0020 H 1 UNK 0.0317 @BOND 1 1 9 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 7 1 10 8 10 1 11 10 11 1 @MOLECULE FDBF02973_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2321 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1530 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2146 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1379 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2524 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0957 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0001 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0104 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0367 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0655 13 C8 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0084 14 C9 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 15 C10 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 16 H 3.2320 1.1990 -0.2410 H 1 UNK 0.0836 @BOND 1 1 15 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 14 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 15 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 16 1 17 12 13 1 @MOLECULE FDBF02973_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2321 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1530 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1604 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2146 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1376 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0609 13 C8 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0184 14 C9 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 15 C10 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 16 H -4.9700 3.0640 1.5860 H 1 UNK 0.0317 @BOND 1 1 15 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 14 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 15 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 12 13 1 17 13 16 1 @MOLECULE FDBF02973_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2321 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1534 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1558 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2150 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1379 6 N3 1.7720 0.9780 -1.6950 N.ar 1 UNK -0.2426 7 C2 0.4640 1.1510 -1.9880 C.ar 1 UNK 0.0965 8 C3 -0.4670 1.6760 -1.1060 C.ar 1 UNK 0.0213 9 C4 -0.0260 2.0470 0.1600 C.ar 1 UNK 0.0008 10 C5 1.3130 1.8840 0.4990 C.ar 1 UNK 0.0204 11 C6 2.1630 1.3510 -0.4550 C.ar 1 UNK 0.0989 12 C7 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0655 13 C8 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0084 14 C9 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0415 15 C10 -1.9090 1.8400 -1.5040 C.3 1 UNK 0.1567 16 H -2.6890 -3.2870 -0.2460 H 1 UNK 0.0394 @BOND 1 1 15 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 14 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 15 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 12 13 1 17 14 16 1 @MOLECULE FDBF02974_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1850 -0.2710 -0.4640 C.2 1 UNK -0.0251 2 C1 6.4050 -0.0920 -0.9800 C.2 1 UNK -0.0049 3 O 0.4880 -1.0290 2.6460 O.3 1 UNK -0.2263 4 C2 0.3240 -0.4410 1.3590 C.3 1 UNK 0.1452 5 N 1.5650 0.1240 -0.7440 N.3 1 UNK -0.2717 6 C3 1.6690 -0.4430 0.6270 C.3 1 UNK 0.0840 7 C4 2.7670 0.2700 1.4450 C.3 1 UNK 0.0186 8 C5 3.4830 1.3040 0.5550 C.3 1 UNK 0.0082 9 C6 4.0190 0.6340 -0.7320 C.3 1 UNK 0.0381 10 C7 2.8600 -0.1150 -1.4290 C.3 1 UNK 0.0764 11 C8 2.4070 2.3160 0.1180 C.3 1 UNK 0.0177 12 C9 1.3270 1.5840 -0.6950 C.3 1 UNK 0.0721 13 H -0.4470 -0.9910 0.8000 H 1 UNK 0.0675 @BOND 1 1 2 2 2 1 9 1 3 3 4 1 4 4 6 1 5 4 13 1 6 5 10 1 7 5 12 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 1 13 9 10 1 14 11 12 1 @MOLECULE FDBF02974_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6250 1.3880 -2.5290 O.3 1 UNK -0.2263 2 C -0.4940 0.8280 -1.2260 C.3 1 UNK 0.1452 3 N -1.6560 0.6470 0.9880 N.3 1 UNK -0.2717 4 C1 -1.7370 1.1690 -0.4030 C.3 1 UNK 0.0840 5 C2 -3.0330 0.6940 -1.0970 C.3 1 UNK 0.0186 6 C3 -3.9640 0.0510 -0.0500 C.3 1 UNK 0.0082 7 C4 -3.2790 -1.2120 0.5230 C.3 1 UNK 0.0381 8 C5 -1.8600 -0.8220 1.0020 C.3 1 UNK 0.0764 9 C6 -4.1160 1.0520 1.1100 C.3 1 UNK 0.0177 10 C7 -2.7460 1.2720 1.7750 C.3 1 UNK 0.0721 11 C8 -3.2460 -2.3510 -0.4510 C.2 1 UNK -0.0251 12 C9 -3.8340 -3.5330 -0.2400 C.2 1 UNK -0.0049 13 H 0.4260 1.2060 -0.7560 H 1 UNK 0.0675 @BOND 1 1 2 1 2 2 13 1 3 2 4 1 4 3 4 1 5 3 8 1 6 3 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 9 1 11 7 11 1 12 7 8 1 13 9 10 1 14 11 12 2 @MOLECULE FDBF02974_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.0600 1.0770 1.8100 C.3 1 UNK 0.1452 2 O 7.8750 1.6470 3.1080 O.3 1 UNK -0.2263 3 C1 6.7070 0.6120 1.2360 C.3 1 UNK 0.0840 4 C2 6.0960 -0.4860 2.1360 C.3 1 UNK 0.0186 5 C3 5.8220 -1.7430 1.2840 C.3 1 UNK 0.0082 6 C4 4.8780 -1.3360 0.1320 C.3 1 UNK 0.0177 7 C5 5.5400 -0.2170 -0.7040 C.3 1 UNK 0.0721 8 N 6.8640 0.1240 -0.1490 N.3 1 UNK -0.2717 9 C6 7.7390 -1.0640 -0.2060 C.3 1 UNK 0.0764 10 C7 7.1710 -2.1930 0.6840 C.3 1 UNK 0.0381 11 C8 7.0030 -3.4470 -0.1230 C.2 1 UNK -0.0251 12 C9 7.6230 -4.5760 0.2280 C.2 1 UNK -0.0049 13 H 8.5120 1.8170 1.1330 H 1 UNK 0.0675 @BOND 1 1 13 1 2 1 3 1 3 1 2 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 2 @MOLECULE FDBF02975_H_1 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0418 2 C1 7.7740 -2.0990 0.5800 C.3 1 UNK 0.0064 3 C2 7.5320 -2.1110 -0.9010 C.3 1 UNK 0.0064 4 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3340 5 C3 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0885 6 C4 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0773 7 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2285 8 C5 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1747 9 H 3.2450 1.4620 -0.6140 H 1 UNK 0.1675 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 2 3 1 5 4 9 1 6 4 5 ar 7 4 8 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF02975_H_2 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0412 2 C1 7.7740 -2.0990 0.5800 C.3 1 UNK 0.0063 3 C2 7.5320 -2.1110 -0.9010 C.3 1 UNK 0.0063 4 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.2313 5 C3 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0520 6 C4 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0701 7 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2275 8 C5 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1980 9 H 4.0880 -0.8770 -1.4600 H 1 UNK 0.0849 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 2 3 1 5 4 5 ar 6 4 8 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF02975_H_3 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0419 2 C1 7.7740 -2.0990 0.5800 C.3 1 UNK 0.0064 3 C2 7.5320 -2.1110 -0.9010 C.3 1 UNK 0.0064 4 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.2320 5 C3 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.1145 6 C4 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0787 7 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2375 8 C5 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1171 9 H 4.7300 2.1160 1.4210 H 1 UNK 0.1047 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 2 3 1 5 4 5 ar 6 4 8 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 @MOLECULE FDBF02976_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9700 1.6550 -0.7590 C.3 1 UNK 0.1343 2 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3042 3 C1 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0881 4 C2 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0556 5 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2324 6 C3 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1782 7 Br -1.4380 -2.2210 -1.6590 Br 1 UNK -0.0456 8 C4 -1.3950 -0.9510 -0.2850 C.ar 1 UNK 0.0750 9 C5 -0.3500 -0.0170 -0.0550 C.ar 1 UNK 0.0436 10 C6 0.8800 0.2870 -0.6640 C.ar 1 UNK 0.0012 11 C7 1.6610 1.3180 -0.1250 C.ar 1 UNK 0.0006 12 C8 1.2340 2.0350 0.9960 C.ar 1 UNK 0.0007 13 C9 0.0150 1.7490 1.6180 C.ar 1 UNK 0.0372 14 C10 -0.7400 0.7200 1.0590 C.ar 1 UNK 0.1459 15 O -1.9500 0.2860 1.5110 O.2 1 UNK -0.4499 16 C11 -2.3380 -0.7250 0.6900 C.ar 1 UNK 0.1862 17 H 6.1520 -1.7120 0.0830 H 1 UNK 0.0852 @BOND 1 1 2 1 2 1 11 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 17 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 ar 11 8 16 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF02976_H_2 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9700 1.6550 -0.7590 C.3 1 UNK 0.1337 2 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3117 3 C1 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0353 4 C2 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.1092 5 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2230 6 C3 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1783 7 Br -1.4380 -2.2210 -1.6590 Br 1 UNK -0.0456 8 C4 -1.3950 -0.9510 -0.2850 C.ar 1 UNK 0.0750 9 C5 -0.3500 -0.0170 -0.0550 C.ar 1 UNK 0.0436 10 C6 0.8800 0.2870 -0.6640 C.ar 1 UNK 0.0012 11 C7 1.6610 1.3180 -0.1250 C.ar 1 UNK 0.0006 12 C8 1.2340 2.0350 0.9960 C.ar 1 UNK 0.0007 13 C9 0.0150 1.7490 1.6180 C.ar 1 UNK 0.0372 14 C10 -0.7400 0.7200 1.0590 C.ar 1 UNK 0.1459 15 O -1.9500 0.2860 1.5110 O.2 1 UNK -0.4499 16 C11 -2.3380 -0.7250 0.6900 C.ar 1 UNK 0.1862 17 H 4.0880 -0.8770 -1.4600 H 1 UNK 0.0832 @BOND 1 1 2 1 2 1 11 1 3 2 3 ar 4 2 6 ar 5 3 17 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 ar 11 8 16 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF02976_H_3 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9700 1.6550 -0.7590 C.3 1 UNK 0.1336 2 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3125 3 C1 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0977 4 C2 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.1185 5 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2334 6 C3 4.8370 1.1850 0.8450 C.ar 1 UNK 0.0981 7 Br -1.4380 -2.2210 -1.6590 Br 1 UNK -0.0456 8 C4 -1.3950 -0.9510 -0.2850 C.ar 1 UNK 0.0750 9 C5 -0.3500 -0.0170 -0.0550 C.ar 1 UNK 0.0436 10 C6 0.8800 0.2870 -0.6640 C.ar 1 UNK 0.0012 11 C7 1.6610 1.3180 -0.1250 C.ar 1 UNK 0.0006 12 C8 1.2340 2.0350 0.9960 C.ar 1 UNK 0.0007 13 C9 0.0150 1.7490 1.6180 C.ar 1 UNK 0.0372 14 C10 -0.7400 0.7200 1.0590 C.ar 1 UNK 0.1459 15 O -1.9500 0.2860 1.5110 O.2 1 UNK -0.4499 16 C11 -2.3380 -0.7250 0.6900 C.ar 1 UNK 0.1862 17 H 4.7300 2.1160 1.4210 H 1 UNK 0.1029 @BOND 1 1 2 1 2 1 11 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 17 1 9 7 8 1 10 8 9 ar 11 8 16 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF02976_H_4 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9700 1.6550 -0.7590 C.3 1 UNK 0.1343 2 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3036 3 C1 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0983 4 C2 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.1193 5 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2223 6 C3 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1789 7 Br -1.4380 -2.2210 -1.6590 Br 1 UNK -0.0464 8 C4 -1.3950 -0.9510 -0.2850 C.ar 1 UNK 0.0639 9 C5 -0.3500 -0.0170 -0.0550 C.ar 1 UNK 0.0428 10 C6 0.8800 0.2870 -0.6640 C.ar 1 UNK 0.0012 11 C7 1.6610 1.3180 -0.1250 C.ar 1 UNK 0.0006 12 C8 1.2340 2.0350 0.9960 C.ar 1 UNK 0.0007 13 C9 0.0150 1.7490 1.6180 C.ar 1 UNK 0.0372 14 C10 -0.7400 0.7200 1.0590 C.ar 1 UNK 0.1449 15 O -1.9500 0.2860 1.5110 O.2 1 UNK -0.4611 16 C11 -2.3380 -0.7250 0.6900 C.ar 1 UNK 0.1071 17 H -3.3100 -1.1750 0.9390 H 1 UNK 0.1041 @BOND 1 1 2 1 2 1 11 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 ar 10 8 16 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 1 @MOLECULE FDBF02977_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6930 2.4350 1.6180 C.3 1 UNK 0.0637 2 C1 6.0370 3.1140 1.9020 C.3 1 UNK 0.0084 3 C2 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0418 4 C3 7.7740 -2.0990 0.5800 C.3 1 UNK 0.0064 5 C4 7.5320 -2.1110 -0.9010 C.3 1 UNK 0.0064 6 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3399 7 C5 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0881 8 C6 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0768 9 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2355 10 C7 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1167 11 H 3.2450 1.4620 -0.6140 H 1 UNK 0.1671 @BOND 1 1 10 1 2 1 2 1 3 3 5 1 4 3 8 1 5 3 4 1 6 4 5 1 7 6 11 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02977_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6930 2.4350 1.6180 C.3 1 UNK 0.0657 2 C1 6.0370 3.1140 1.9020 C.3 1 UNK 0.0084 3 C2 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0412 4 C3 7.7740 -2.0990 0.5800 C.3 1 UNK 0.0063 5 C4 7.5320 -2.1110 -0.9010 C.3 1 UNK 0.0063 6 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.2379 7 C5 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0516 8 C6 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0696 9 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2342 10 C7 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1381 11 H 4.0880 -0.8770 -1.4600 H 1 UNK 0.0849 @BOND 1 1 10 1 2 1 2 1 3 3 5 1 4 3 8 1 5 3 4 1 6 4 5 1 7 6 7 ar 8 6 10 ar 9 7 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF02978_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.0660 1.9050 -1.2540 F 1 UNK -0.1491 2 C -4.3130 1.9180 -0.7250 C.3 1 UNK 0.5401 3 F1 -4.7920 3.1790 -0.8590 F 1 UNK -0.1491 4 F2 -4.1930 1.6790 0.6040 F 1 UNK -0.1491 5 S -5.3760 0.7470 -1.5160 S.O2 1 UNK 0.1604 6 O -6.6510 0.7700 -0.8280 O.2 1 UNK -0.1450 7 O1 -5.3000 1.0100 -2.9410 O.2 1 UNK -0.1450 8 N -4.5250 -0.7120 -1.1910 N.pl3 1 UNK -0.0939 9 C1 -3.6080 -1.3140 1.0160 C.ar 1 UNK -0.0283 10 C2 -4.6640 -1.3060 0.1040 C.ar 1 UNK 0.0832 11 C3 -5.8850 -1.8860 0.4470 C.ar 1 UNK 0.0174 12 C4 -6.0510 -2.4730 1.7010 C.ar 1 UNK 0.0013 13 C5 -4.9960 -2.4800 2.6130 C.ar 1 UNK -0.0005 14 C6 -3.7740 -1.9010 2.2700 C.ar 1 UNK -0.0070 15 H -2.6360 -0.8630 0.7670 H 1 UNK 0.0644 @BOND 1 1 2 1 2 2 5 1 3 2 3 1 4 2 4 1 5 5 7 2 6 5 8 1 7 5 6 2 8 8 10 1 9 9 10 ar 10 9 15 1 11 9 14 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar @MOLECULE FDBF02979_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9700 1.6550 -0.7590 C.3 1 UNK 0.0821 2 C1 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0419 3 C2 7.7740 -2.0990 0.5800 C.3 1 UNK 0.0064 4 C3 7.5320 -2.1110 -0.9010 C.3 1 UNK 0.0064 5 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3125 6 C4 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0916 7 C5 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0775 8 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2283 9 C6 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1779 10 H 2.0060 1.4070 -0.2920 H 1 UNK 0.0571 @BOND 1 1 10 1 2 1 5 1 3 2 4 1 4 2 7 1 5 2 3 1 6 3 4 1 7 5 6 ar 8 5 9 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02979_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9700 1.6550 -0.7590 C.3 1 UNK 0.1314 2 C1 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0412 3 C2 7.7740 -2.0990 0.5800 C.3 1 UNK 0.0063 4 C3 7.5320 -2.1110 -0.9010 C.3 1 UNK 0.0063 5 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3143 6 C4 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0294 7 C5 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0681 8 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2290 9 C6 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1778 10 H 4.0880 -0.8770 -1.4600 H 1 UNK 0.0828 @BOND 1 1 5 1 2 2 4 1 3 2 7 1 4 2 3 1 5 3 4 1 6 5 6 ar 7 5 9 ar 8 6 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF02979_H_3 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9700 1.6550 -0.7590 C.3 1 UNK 0.1314 2 C1 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0418 3 C2 7.7740 -2.0990 0.5800 C.3 1 UNK 0.0064 4 C3 7.5320 -2.1110 -0.9010 C.3 1 UNK 0.0064 5 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3151 6 C4 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0914 7 C5 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0767 8 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2393 9 C6 4.8370 1.1850 0.8450 C.ar 1 UNK 0.0975 10 H 4.7300 2.1160 1.4210 H 1 UNK 0.1029 @BOND 1 1 5 1 2 2 4 1 3 2 7 1 4 2 3 1 5 3 4 1 6 5 6 ar 7 5 9 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 1 @MOLECULE FDBF02980_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6930 2.4350 1.6180 C.3 1 UNK 0.0639 2 C1 6.0370 3.1140 1.9020 C.3 1 UNK 0.0084 3 C2 2.9700 1.6550 -0.7590 C.3 1 UNK 0.0817 4 C3 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0418 5 C4 7.7740 -2.0990 0.5800 C.3 1 UNK 0.0064 6 C5 7.5320 -2.1110 -0.9010 C.3 1 UNK 0.0064 7 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3183 8 C6 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0913 9 C7 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0770 10 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2352 11 C8 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1196 12 H 2.0060 1.4070 -0.2920 H 1 UNK 0.0571 @BOND 1 1 11 1 2 1 2 1 3 3 12 1 4 3 7 1 5 4 6 1 6 4 9 1 7 4 5 1 8 5 6 1 9 7 8 ar 10 7 11 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02980_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6930 2.4350 1.6180 C.3 1 UNK 0.0639 2 C1 6.0370 3.1140 1.9020 C.3 1 UNK 0.0084 3 C2 2.9700 1.6550 -0.7590 C.3 1 UNK 0.1310 4 C3 6.3710 -2.0660 0.0490 C.3 1 UNK 0.0412 5 C4 7.7740 -2.0990 0.5800 C.3 1 UNK 0.0063 6 C5 7.5320 -2.1110 -0.9010 C.3 1 UNK 0.0063 7 N 4.0720 0.8800 -0.1790 N.ar 1 UNK -0.3201 8 C6 4.5280 -0.3420 -0.6050 C.ar 1 UNK 0.0290 9 C7 5.5770 -0.7780 0.1700 C.ar 1 UNK 0.0676 10 N1 5.7630 0.2100 1.0950 N.ar 1 UNK -0.2359 11 C8 4.8370 1.1850 0.8450 C.ar 1 UNK 0.1195 12 H 4.0880 -0.8770 -1.4600 H 1 UNK 0.0828 @BOND 1 1 11 1 2 1 2 1 3 3 7 1 4 4 6 1 5 4 9 1 6 4 5 1 7 5 6 1 8 7 8 ar 9 7 11 ar 10 8 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF02981_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1210 -1.5280 -3.1700 O.2 1 UNK -0.2745 2 C 2.7280 -0.9590 -2.2600 C.2 1 UNK 0.2304 3 N 2.5740 -1.2480 -0.9020 N.am 1 UNK -0.2484 4 C1 3.2190 -0.4890 0.1250 C.ar 1 UNK 0.1355 5 N1 3.1630 -0.9200 1.4090 N.ar 1 UNK -0.2160 6 C2 3.7770 -0.1480 2.3270 C.ar 1 UNK 0.1406 7 N2 4.4250 1.0070 2.1060 N.ar 1 UNK -0.2352 8 C3 4.4400 1.4070 0.8200 C.ar 1 UNK 0.0594 9 C4 3.8610 0.6940 -0.2180 C.ar 1 UNK 0.0239 10 C5 3.8330 1.2120 -1.6170 C.3 1 UNK 0.0400 11 C6 3.8070 0.0520 -2.5930 C.3 1 UNK 0.0904 12 C7 5.1230 2.7130 0.5730 C.3 1 UNK 0.0519 13 C8 3.7280 -0.6260 3.7380 C.3 1 UNK 0.0737 14 C9 1.7210 -2.3540 -0.4780 C.3 1 UNK 0.0740 15 H 0.6820 -2.0320 -0.3160 H 1 UNK 0.0543 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 14 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 13 1 11 7 8 ar 12 8 9 ar 13 8 12 1 14 9 10 1 15 10 11 1 16 14 15 1 @MOLECULE FDBF02982_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1210 -1.5280 -3.1700 O.2 1 UNK -0.2747 2 C 2.7280 -0.9590 -2.2600 C.2 1 UNK 0.2275 3 N 2.5740 -1.2480 -0.9020 N.am 1 UNK -0.2695 4 C1 3.2190 -0.4890 0.1250 C.ar 1 UNK 0.1325 5 N1 3.1630 -0.9200 1.4090 N.ar 1 UNK -0.2162 6 C2 3.7770 -0.1480 2.3270 C.ar 1 UNK 0.1405 7 N2 4.4250 1.0070 2.1060 N.ar 1 UNK -0.2352 8 C3 4.4400 1.4070 0.8200 C.ar 1 UNK 0.0594 9 C4 3.8610 0.6940 -0.2180 C.ar 1 UNK 0.0237 10 C5 3.8330 1.2120 -1.6170 C.3 1 UNK 0.0400 11 C6 3.8070 0.0520 -2.5930 C.3 1 UNK 0.0902 12 C7 5.1230 2.7130 0.5730 C.3 1 UNK 0.0519 13 C8 3.7280 -0.6260 3.7380 C.3 1 UNK 0.0737 14 H 1.9310 -2.0820 -0.5830 H 1 UNK 0.1562 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 14 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 13 1 11 7 8 ar 12 8 9 ar 13 8 12 1 14 9 10 1 15 10 11 1 @MOLECULE FDBF02983_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9120 0.3390 -0.2260 C.2 1 UNK -0.0714 2 C1 -1.1260 -1.0690 -0.7240 C.3 1 UNK 0.0175 3 C2 -2.1370 -1.8780 0.0880 C.3 1 UNK 0.0040 4 C3 -3.5940 -1.5120 -0.1820 C.3 1 UNK 0.0007 5 C4 -4.0020 -0.1210 0.2960 C.3 1 UNK 0.0046 6 C5 -3.3390 1.0200 -0.4710 C.3 1 UNK 0.0251 7 C6 -1.8990 1.2450 -0.1240 C.2 1 UNK -0.0386 8 H 0.1230 0.6010 0.0380 H 1 UNK 0.0581 @BOND 1 1 2 1 2 1 7 2 3 1 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF02984_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2600 0.0630 0.2140 C.2 1 UNK -0.0714 2 C1 -1.2820 -0.1040 -1.2850 C.3 1 UNK 0.0175 3 C2 -2.6830 0.0000 -1.8930 C.3 1 UNK 0.0044 4 C3 -3.7050 -0.7660 -1.0610 C.3 1 UNK 0.0050 5 C4 -3.7450 -0.2430 0.3750 C.3 1 UNK 0.0251 6 C5 -2.3840 0.0140 0.9510 C.2 1 UNK -0.0386 7 H -0.2730 0.2270 0.6690 H 1 UNK 0.0581 @BOND 1 1 2 1 2 1 7 1 3 1 6 2 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF02984_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.1540 0.3990 -0.4860 C.3 1 UNK -0.0178 2 C1 -5.9570 1.4320 -1.2870 C.3 1 UNK 0.0008 3 C2 -7.2290 1.8470 -0.5410 C.3 1 UNK 0.0254 4 C3 -7.9510 0.6930 0.0860 C.2 1 UNK -0.0307 5 C4 -7.4080 -0.5240 0.2230 C.2 1 UNK -0.0310 6 C5 -6.0090 -0.8510 -0.2100 C.3 1 UNK 0.0215 7 H -4.2250 0.1270 -1.0080 H 1 UNK 0.0319 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 2 7 5 6 1 @MOLECULE FDBF02985_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2300 -0.5080 -0.1590 C.ar 1 UNK 0.0112 2 C1 1.0650 -1.2450 0.0280 C.ar 1 UNK 0.1296 3 C2 1.1100 -2.6350 0.0820 C.ar 1 UNK 0.0363 4 C3 2.3320 -3.2940 -0.0530 C.ar 1 UNK 0.0031 5 C4 3.5030 -2.5590 -0.2410 C.ar 1 UNK -0.0001 6 C5 3.4520 -1.1670 -0.2940 C.ar 1 UNK -0.0013 7 O -0.1430 -0.6150 0.1630 O.3 1 UNK -0.5058 8 C6 2.1930 1.0030 -0.2200 C.3 1 UNK 0.0253 9 C7 3.0370 1.6580 0.8880 C.3 1 UNK 0.0045 10 C8 3.6200 2.9050 0.2430 C.3 1 UNK 0.0003 11 C9 3.9180 2.4500 -1.1750 C.3 1 UNK 0.0003 12 C10 2.7060 1.6030 -1.5450 C.3 1 UNK 0.0045 13 H -0.6890 -0.7870 1.1030 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 2 7 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 13 1 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF02986_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4160 0.5050 -0.1360 C.3 1 UNK 0.0106 2 C1 -3.0690 -1.3430 1.0030 C.3 1 UNK 0.2376 3 C2 1.7380 -1.2920 -0.2350 C.ar 1 UNK 0.0002 4 C3 1.0720 -1.6300 0.9430 C.ar 1 UNK 0.0031 5 C4 -0.3180 -1.7510 0.9490 C.ar 1 UNK 0.0369 6 C5 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1387 7 C6 -0.3750 -1.1960 -1.4020 C.ar 1 UNK 0.0369 8 C7 1.0150 -1.0750 -1.4070 C.ar 1 UNK 0.0031 9 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4727 10 O1 -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.2195 11 C8 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.1912 12 H -3.8470 1.2990 0.3700 H 1 UNK 0.0339 @BOND 1 1 12 1 2 1 11 1 3 2 9 1 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 9 1 11 7 8 ar 12 10 11 1 @MOLECULE FDBF02986_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4220 -1.2520 0.2140 C.ar 1 UNK 0.1309 2 C1 -3.4270 -1.9890 -0.4270 C.ar 1 UNK -0.0109 3 C2 -3.0350 -3.2250 0.0860 C.ar 1 UNK -0.0054 4 C3 -3.6390 -3.7250 1.2400 C.ar 1 UNK -0.0004 5 C4 -4.6340 -2.9880 1.8810 C.ar 1 UNK 0.0031 6 C5 -5.0260 -1.7510 1.3680 C.ar 1 UNK 0.0363 7 C6 -3.1150 2.2260 -1.1100 C.3 1 UNK 0.0395 8 C7 -4.6540 1.0870 0.5810 C.3 1 UNK 0.2379 9 O -4.8160 -0.0370 -0.2800 O.3 1 UNK -0.4733 10 O1 -5.4970 2.5110 -1.1600 O.3 1 UNK -0.2191 11 C8 -4.3910 2.3270 -0.2710 C.3 1 UNK 0.1955 12 H -2.9440 -1.6030 -1.3370 H 1 UNK 0.0660 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 12 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 11 1 10 8 9 1 11 8 11 1 12 10 11 1 @MOLECULE FDBF02986_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3950 -1.7120 -0.3800 O.3 1 UNK -0.4727 2 O1 -4.1580 -2.0200 -0.4450 O.3 1 UNK -0.2191 3 C -3.5570 -1.0930 0.4630 C.3 1 UNK 0.1955 4 C1 -2.1590 -1.5960 0.8170 C.3 1 UNK 0.2380 5 C2 -0.0460 -1.5100 -0.2700 C.ar 1 UNK 0.1386 6 C3 0.6030 -1.8230 0.9190 C.ar 1 UNK 0.0363 7 C4 1.9780 -1.6160 1.0320 C.ar 1 UNK -0.0052 8 C5 2.6960 -1.0970 -0.0450 C.ar 1 UNK -0.0449 9 C6 2.0390 -0.7840 -1.2350 C.ar 1 UNK -0.0052 10 C7 0.6640 -0.9910 -1.3480 C.ar 1 UNK 0.0363 11 C8 -3.5550 0.2880 -0.1950 C.3 1 UNK 0.0395 12 H 3.7800 -0.9340 0.0430 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 3 11 1 5 3 4 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar @MOLECULE FDBF02986_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2300 -0.5080 -0.1590 C.ar 1 UNK -0.0109 2 C1 1.0650 -1.2450 0.0280 C.ar 1 UNK 0.1309 3 C2 1.1100 -2.6350 0.0820 C.ar 1 UNK 0.0363 4 C3 2.3320 -3.2940 -0.0530 C.ar 1 UNK 0.0031 5 C4 3.5030 -2.5590 -0.2410 C.ar 1 UNK -0.0004 6 C5 3.4520 -1.1670 -0.2940 C.ar 1 UNK -0.0054 7 C6 -2.6760 0.7720 0.6090 C.3 1 UNK 0.0395 8 C7 -0.8490 -0.8380 1.3800 C.3 1 UNK 0.2379 9 O -0.1430 -0.6150 0.1630 O.3 1 UNK -0.4733 10 O1 -0.7840 1.5120 1.8850 O.3 1 UNK -0.2191 11 C8 -1.6740 0.4060 1.7060 C.3 1 UNK 0.1955 12 H 2.2030 0.5910 -0.2030 H 1 UNK 0.0660 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 11 1 10 8 9 1 11 8 11 1 12 10 11 1 @MOLECULE FDBF02986_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2300 -0.5080 -0.1590 C.ar 1 UNK 0.0369 2 C1 1.0650 -1.2450 0.0280 C.ar 1 UNK 0.1387 3 C2 1.1100 -2.6350 0.0820 C.ar 1 UNK 0.0369 4 C3 2.3320 -3.2940 -0.0530 C.ar 1 UNK 0.0031 5 C4 3.5030 -2.5590 -0.2410 C.ar 1 UNK 0.0002 6 C5 3.4520 -1.1670 -0.2940 C.ar 1 UNK 0.0031 7 C6 -2.6760 0.7720 0.6090 C.3 1 UNK 0.0106 8 C7 -0.8490 -0.8380 1.3800 C.3 1 UNK 0.2376 9 O -0.1430 -0.6150 0.1630 O.3 1 UNK -0.4727 10 O1 -0.7840 1.5120 1.8850 O.3 1 UNK -0.2195 11 C8 -1.6740 0.4060 1.7060 C.3 1 UNK 0.1912 12 H -3.4240 -0.0190 0.4510 H 1 UNK 0.0339 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 7 11 1 10 8 9 1 11 8 11 1 12 10 11 1 @MOLECULE FDBF02986_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7210 -2.3030 0.0630 C.ar 1 UNK -0.0449 2 C1 0.8520 -2.6570 -0.9690 C.ar 1 UNK -0.0052 3 C2 -0.5170 -2.4220 -0.8400 C.ar 1 UNK 0.0363 4 C3 -1.0080 -1.8330 0.3200 C.ar 1 UNK 0.1386 5 C4 -0.1480 -1.4780 1.3530 C.ar 1 UNK 0.0363 6 C5 1.2210 -1.7140 1.2240 C.ar 1 UNK -0.0052 7 C6 -3.8500 0.8950 0.1910 C.3 1 UNK 0.0395 8 C7 -3.0740 -1.3470 -0.7540 C.3 1 UNK 0.2380 9 O -2.3520 -1.6010 0.4470 O.3 1 UNK -0.4727 10 O1 -5.1200 -1.1180 0.4860 O.3 1 UNK -0.2191 11 C8 -4.2600 -0.4400 -0.4340 C.3 1 UNK 0.1955 12 H 2.8000 -2.4900 -0.0390 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 12 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 7 11 1 10 8 11 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF02987_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3430 -3.4800 0.7720 O.3 1 UNK -0.3628 2 C 8.3850 -2.9080 -0.0300 C.3 1 UNK 0.0950 3 C1 9.7130 -2.8830 0.7590 C.3 1 UNK 0.0413 4 C2 10.1000 -4.3420 1.0820 C.3 1 UNK 0.0621 5 C3 8.9290 -4.9690 1.8710 C.3 1 UNK 0.0455 6 C4 7.6240 -4.8540 1.0560 C.3 1 UNK 0.1161 7 C5 6.4540 -5.4410 1.8670 C.3 1 UNK 0.0321 8 N 11.3360 -4.4010 1.8850 N.3 1 UNK -0.2715 9 C6 12.5120 -3.9770 1.1100 C.3 1 UNK 0.0896 10 C7 11.5990 -5.7690 2.3600 C.3 1 UNK 0.0896 11 H 8.1050 -1.8890 -0.3340 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 6 1 3 2 11 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 6 7 1 10 8 9 1 11 8 10 1 @MOLECULE FDBF02987_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3430 -3.4800 0.7720 O.3 1 UNK -0.3565 2 C 8.3850 -2.9080 -0.0300 C.3 1 UNK 0.1391 3 C1 9.7130 -2.8830 0.7590 C.3 1 UNK 0.0221 4 C2 10.1000 -4.3420 1.0820 C.3 1 UNK 0.0585 5 C3 8.9290 -4.9690 1.8710 C.3 1 UNK 0.0453 6 C4 7.6240 -4.8540 1.0560 C.3 1 UNK 0.1166 7 C5 6.4540 -5.4410 1.8670 C.3 1 UNK 0.0321 8 N 11.3360 -4.4010 1.8850 N.3 1 UNK -0.2718 9 C6 12.5120 -3.9770 1.1100 C.3 1 UNK 0.0896 10 C7 11.5990 -5.7690 2.3600 C.3 1 UNK 0.0896 11 H 10.5000 -2.3940 0.1670 H 1 UNK 0.0354 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 11 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 6 7 1 10 8 9 1 11 8 10 1 @MOLECULE FDBF02988_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0070 2 O 10.2860 -11.4430 -0.7090 O.3 1 UNK -0.4497 3 C1 9.0420 -11.5220 -0.2250 C.2 1 UNK 0.3175 4 C2 8.0110 -12.0100 -1.2020 C.3 1 UNK 0.1212 5 O1 8.7350 -11.2350 0.9220 O.2 1 UNK -0.2501 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0488 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0359 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1423 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3529 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1508 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.1954 12 H 9.9510 -7.6620 0.1630 H 1 UNK 0.0338 @BOND 1 1 12 1 2 1 10 1 3 2 3 1 4 2 11 1 5 3 4 1 6 3 5 2 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02988_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0359 2 O 10.2860 -11.4430 -0.7090 O.3 1 UNK -0.4500 3 C1 9.0420 -11.5220 -0.2250 C.2 1 UNK 0.3175 4 C2 8.0110 -12.0100 -1.2020 C.3 1 UNK 0.1212 5 O1 8.7350 -11.2350 0.9220 O.2 1 UNK -0.2501 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0229 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0315 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1420 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3526 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1548 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.1917 12 H 12.6710 -12.5370 0.0320 H 1 UNK 0.0353 @BOND 1 1 10 1 2 2 3 1 3 2 11 1 4 3 4 1 5 3 5 2 6 6 12 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02988_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0359 2 O 10.2860 -11.4430 -0.7090 O.3 1 UNK -0.4497 3 C1 9.0420 -11.5220 -0.2250 C.2 1 UNK 0.3175 4 C2 8.0110 -12.0100 -1.2020 C.3 1 UNK 0.1212 5 O1 8.7350 -11.2350 0.9220 O.2 1 UNK -0.2501 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0445 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0110 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.1380 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3529 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1551 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.1954 12 H 14.6350 -11.1640 0.6700 H 1 UNK 0.0341 @BOND 1 1 10 1 2 2 3 1 3 2 11 1 4 3 4 1 5 3 5 2 6 6 11 1 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02988_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8880 -8.7400 0.3760 C.3 1 UNK 0.0359 2 O 10.2860 -11.4430 -0.7090 O.3 1 UNK -0.4497 3 C1 9.0420 -11.5220 -0.2250 C.2 1 UNK 0.3175 4 C2 8.0110 -12.0100 -1.2020 C.3 1 UNK 0.1212 5 O1 8.7350 -11.2350 0.9220 O.2 1 UNK -0.2501 6 C3 12.6420 -11.4400 -0.0480 C.3 1 UNK 0.0483 7 C4 13.6270 -10.8480 0.9770 C.3 1 UNK 0.0290 8 C5 13.5100 -9.3070 0.9300 C.3 1 UNK 0.0939 9 O2 12.1670 -8.8740 1.1840 O.3 1 UNK -0.3592 10 C6 11.2760 -9.3760 0.1820 C.3 1 UNK 0.1546 11 C7 11.2210 -10.9180 0.2480 C.3 1 UNK 0.1957 12 H 14.1480 -8.8310 1.6900 H 1 UNK 0.0628 @BOND 1 1 10 1 2 2 3 1 3 2 11 1 4 3 4 1 5 3 5 2 6 6 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 12 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02988_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.1160 4.0980 -0.7180 O.3 1 UNK -0.3592 2 C 7.3980 2.7070 -0.5110 C.3 1 UNK 0.0939 3 C1 8.4250 2.5300 0.6270 C.3 1 UNK 0.0290 4 C2 9.7190 3.2600 0.2320 C.3 1 UNK 0.0483 5 C3 9.3540 4.7450 0.0100 C.3 1 UNK 0.1957 6 C4 8.2980 4.8080 -1.1140 C.3 1 UNK 0.1546 7 C5 7.9180 6.2750 -1.3940 C.3 1 UNK 0.0359 8 O1 10.4910 5.5480 -0.3420 O.3 1 UNK -0.4497 9 C6 11.1300 6.0250 0.7330 C.2 1 UNK 0.3175 10 O2 10.7700 5.8310 1.8840 O.2 1 UNK -0.2501 11 C7 12.3510 6.8430 0.4290 C.3 1 UNK 0.1212 12 H 6.4680 2.1830 -0.2430 H 1 UNK 0.0628 @BOND 1 1 6 1 2 1 2 1 3 2 12 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 8 1 9 6 7 1 10 8 9 1 11 9 11 1 12 9 10 2 @MOLECULE FDBF02988_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.1160 4.0980 -0.7180 O.3 1 UNK -0.3526 2 C 7.3980 2.7070 -0.5110 C.3 1 UNK 0.1420 3 C1 8.4250 2.5300 0.6270 C.3 1 UNK 0.0315 4 C2 9.7190 3.2600 0.2320 C.3 1 UNK 0.0229 5 C3 9.3540 4.7450 0.0100 C.3 1 UNK 0.1917 6 C4 8.2980 4.8080 -1.1140 C.3 1 UNK 0.1548 7 C5 7.9180 6.2750 -1.3940 C.3 1 UNK 0.0359 8 O1 10.4910 5.5480 -0.3420 O.3 1 UNK -0.4500 9 C6 11.1300 6.0250 0.7330 C.2 1 UNK 0.3175 10 O2 10.7700 5.8310 1.8840 O.2 1 UNK -0.2501 11 C7 12.3510 6.8430 0.4290 C.3 1 UNK 0.1212 12 H 10.4770 3.1060 1.0140 H 1 UNK 0.0353 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 12 1 7 5 6 1 8 5 8 1 9 6 7 1 10 8 9 1 11 9 11 1 12 9 10 2 @MOLECULE FDBF02989_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3430 -3.4800 0.7720 O.3 1 UNK -0.3312 2 C 8.3850 -2.9080 -0.0300 C.3 1 UNK 0.2660 3 C1 9.7130 -2.8830 0.7590 C.3 1 UNK 0.0520 4 C2 10.1000 -4.3420 1.0820 C.3 1 UNK 0.0610 5 C3 8.9290 -4.9690 1.8710 C.3 1 UNK 0.0454 6 C4 7.6240 -4.8540 1.0560 C.3 1 UNK 0.1193 7 C5 6.4540 -5.4410 1.8670 C.3 1 UNK 0.0322 8 O1 8.0210 -1.5830 -0.4240 O.3 1 UNK -0.1902 9 N 11.3360 -4.4010 1.8850 N.3 1 UNK -0.2717 10 C6 12.5120 -3.9770 1.1100 C.3 1 UNK 0.0896 11 C7 11.5990 -5.7690 2.3600 C.3 1 UNK 0.0896 12 H 10.5000 -2.3940 0.1670 H 1 UNK 0.0379 @BOND 1 1 2 1 2 1 6 1 3 2 8 1 4 2 3 1 5 3 12 1 6 3 4 1 7 4 5 1 8 4 9 1 9 5 6 1 10 6 7 1 11 9 10 1 12 9 11 1 @MOLECULE FDBF02989_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3430 -3.4800 0.7720 O.3 1 UNK -0.3331 2 C 8.3850 -2.9080 -0.0300 C.3 1 UNK 0.2330 3 C1 9.7130 -2.8830 0.7590 C.3 1 UNK 0.0771 4 C2 10.1000 -4.3420 1.0820 C.3 1 UNK 0.0650 5 C3 8.9290 -4.9690 1.8710 C.3 1 UNK 0.0457 6 C4 7.6240 -4.8540 1.0560 C.3 1 UNK 0.1192 7 C5 6.4540 -5.4410 1.8670 C.3 1 UNK 0.0322 8 O1 8.0210 -1.5830 -0.4240 O.3 1 UNK -0.3601 9 N 11.3360 -4.4010 1.8850 N.3 1 UNK -0.2714 10 C6 12.5120 -3.9770 1.1100 C.3 1 UNK 0.0896 11 C7 11.5990 -5.7690 2.3600 C.3 1 UNK 0.0896 12 H 7.0800 -1.5950 -0.9930 H 1 UNK 0.2129 @BOND 1 1 2 1 2 1 6 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 7 1 10 8 12 1 11 9 10 1 12 9 11 1 @MOLECULE FDBF02991_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4650 0.4300 0.5700 C.3 1 UNK 0.0906 2 C1 -0.3110 1.7970 -0.1290 C.3 1 UNK 0.0262 3 C2 1.1810 2.1520 -0.0530 C.3 1 UNK 0.0278 4 C3 1.7980 0.7890 -0.0940 C.ar 1 UNK -0.0248 5 C4 0.8640 -0.1970 0.2550 C.ar 1 UNK -0.0107 6 C5 1.2380 -1.5300 0.3330 C.ar 1 UNK -0.0032 7 C6 2.5600 -1.8690 0.0350 C.ar 1 UNK -0.0003 8 C7 3.4910 -0.8800 -0.3190 C.ar 1 UNK -0.0003 9 C8 3.1140 0.4630 -0.3780 C.ar 1 UNK -0.0045 10 N -1.6180 -0.2930 0.0590 N.3 1 UNK -0.2424 11 H -2.5540 0.2230 0.3180 H 1 UNK 0.1417 @BOND 1 1 2 1 2 1 10 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF02992_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4650 0.4300 0.5700 C.3 1 UNK 0.0946 2 C1 -0.3110 1.7970 -0.1290 C.3 1 UNK 0.0265 3 C2 1.1810 2.1520 -0.0530 C.3 1 UNK 0.0279 4 C3 1.7980 0.7890 -0.0940 C.ar 1 UNK -0.0248 5 C4 0.8640 -0.1970 0.2550 C.ar 1 UNK -0.0104 6 C5 1.2380 -1.5300 0.3330 C.ar 1 UNK -0.0032 7 C6 2.5600 -1.8690 0.0350 C.ar 1 UNK -0.0003 8 C7 3.4910 -0.8800 -0.3190 C.ar 1 UNK -0.0003 9 C8 3.1140 0.4630 -0.3780 C.ar 1 UNK -0.0045 10 N -1.6180 -0.2930 0.0590 N.3 1 UNK -0.2196 11 C9 -2.8580 0.3910 0.4020 C.3 1 UNK 0.0633 12 H -3.7290 -0.1520 0.0060 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 10 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 13 11 12 1 @MOLECULE FDBF02993_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.6470 -8.1710 -1.0830 C.3 1 UNK 0.0598 2 C1 13.5300 -9.0890 0.1530 C.3 1 UNK 0.0138 3 C2 14.6100 -8.6860 1.1800 C.3 1 UNK 0.0183 4 C3 14.4000 -7.2090 1.5840 C.3 1 UNK 0.0721 5 N 13.2830 -6.6190 0.8220 N.3 1 UNK -0.2720 6 C4 13.5590 -6.6960 -0.6260 C.3 1 UNK 0.0827 7 C5 12.0300 -7.3290 1.1430 C.3 1 UNK 0.0721 8 C6 12.1500 -8.8300 0.7920 C.3 1 UNK 0.0183 9 S 15.2460 -8.4130 -1.9180 S.3 1 UNK -0.1674 10 H 15.1590 -9.4740 -2.1950 H 1 UNK 0.1023 @BOND 1 1 9 1 2 1 6 1 3 1 2 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 7 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF02994_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.6470 -8.1710 -1.0830 C.3 1 UNK 0.0633 2 C1 13.5300 -9.0890 0.1530 C.3 1 UNK 0.0141 3 C2 14.6100 -8.6860 1.1800 C.3 1 UNK 0.0183 4 C3 14.4000 -7.2090 1.5840 C.3 1 UNK 0.0721 5 N 13.2830 -6.6190 0.8220 N.3 1 UNK -0.2720 6 C4 13.5590 -6.6960 -0.6260 C.3 1 UNK 0.0829 7 C5 12.0300 -7.3290 1.1430 C.3 1 UNK 0.0721 8 C6 12.1500 -8.8300 0.7920 C.3 1 UNK 0.0183 9 S 15.2460 -8.4130 -1.9180 S.3 1 UNK -0.1443 10 C7 15.1020 -10.1690 -2.3770 C.3 1 UNK 0.0316 11 H 15.2300 -10.8060 -1.4890 H 1 UNK 0.0434 @BOND 1 1 9 1 2 1 6 1 3 1 2 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 7 1 10 7 8 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF02995_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8680 0.0030 1.0000 C.3 1 UNK 0.2010 2 C1 -5.3110 0.2490 0.6020 C.3 1 UNK 0.0211 3 O -3.2070 -0.7040 -0.0550 O.3 1 UNK -0.4727 4 N 0.0980 -0.9090 1.4560 N.ar 1 UNK -0.2192 5 C2 0.6900 -1.5720 0.4520 C.ar 1 UNK 0.1991 6 N1 0.1400 -1.9800 -0.7020 N.ar 1 UNK -0.2192 7 C3 -1.1670 -1.6730 -0.8380 C.ar 1 UNK 0.1390 8 C4 -1.8990 -0.9950 0.1150 C.ar 1 UNK 0.1767 9 C5 -1.2080 -0.6340 1.2540 C.ar 1 UNK 0.1390 10 H -5.3320 0.8610 -0.3120 H 1 UNK 0.0350 @BOND 1 1 3 1 2 1 2 1 3 2 10 1 4 3 8 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02995_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8680 0.0030 1.0000 C.3 1 UNK 0.2057 2 C1 -5.3110 0.2490 0.6020 C.3 1 UNK 0.0512 3 O -3.2070 -0.7040 -0.0550 O.3 1 UNK -0.4723 4 N 0.0980 -0.9090 1.4560 N.ar 1 UNK -0.2300 5 C2 0.6900 -1.5720 0.4520 C.ar 1 UNK 0.1177 6 N1 0.1400 -1.9800 -0.7020 N.ar 1 UNK -0.2300 7 C3 -1.1670 -1.6730 -0.8380 C.ar 1 UNK 0.1382 8 C4 -1.8990 -0.9950 0.1150 C.ar 1 UNK 0.1767 9 C5 -1.2080 -0.6340 1.2540 C.ar 1 UNK 0.1382 10 H 1.7550 -1.8080 0.5900 H 1 UNK 0.1047 @BOND 1 1 3 1 2 1 2 1 3 3 8 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF02999_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6410 3.4180 0.1560 C.3 1 UNK 0.0002 2 C1 -0.5430 2.5210 0.2840 C.ar 1 UNK -0.0262 3 C2 -1.7130 2.8040 -0.4220 C.ar 1 UNK -0.0015 4 C3 -2.8200 1.9640 -0.3030 C.ar 1 UNK 0.0366 5 C4 -2.7530 0.8460 0.5220 C.ar 1 UNK 0.1390 6 C5 -1.5900 0.5580 1.2280 C.ar 1 UNK 0.0366 7 C6 -0.4820 1.3980 1.1090 C.ar 1 UNK -0.0015 8 C7 -3.9240 -1.0600 -0.2880 C.3 1 UNK 0.2253 9 C8 -3.9910 -0.4730 -1.6950 C.3 1 UNK 0.0554 10 C9 -2.7010 -1.9490 -0.0890 C.3 1 UNK 0.0554 11 O -5.4110 -2.9120 -0.6910 O.co2 1 UNK -0.2418 12 C10 -5.2080 -1.8000 0.0620 C.2 1 UNK 0.4000 13 O1 -5.9940 -1.4490 0.9330 O.co2 1 UNK -0.2418 14 O2 -3.8400 0.0230 0.6390 O.3 1 UNK -0.4718 15 H 1.3240 3.1310 -0.6570 H 1 UNK 0.0361 @BOND 1 1 15 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 14 1 8 5 6 ar 9 6 7 ar 10 8 9 1 11 8 10 1 12 8 12 1 13 8 14 1 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03000_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5930 3.0180 -0.9780 C.3 1 UNK 0.1195 2 C1 0.6410 3.4180 0.1560 C.3 1 UNK 0.0498 3 C2 -0.5430 2.5210 0.2840 C.ar 1 UNK -0.0202 4 C3 -1.7130 2.8040 -0.4220 C.ar 1 UNK -0.0009 5 C4 -2.8200 1.9640 -0.3030 C.ar 1 UNK 0.0417 6 C5 -2.7530 0.8460 0.5220 C.ar 1 UNK 0.1957 7 C6 -1.5900 0.5580 1.2280 C.ar 1 UNK 0.0417 8 C7 -0.4820 1.3980 1.1090 C.ar 1 UNK -0.0009 9 O 3.9860 2.2640 0.4170 O.2 1 UNK -0.2778 10 C8 3.2800 1.4140 -0.1190 C.2 1 UNK 0.2195 11 N 2.1080 1.6850 -0.8150 N.am 1 UNK -0.2084 12 O1 -3.8400 0.0230 0.6390 O.3 1 UNK -0.2866 13 H 3.5850 0.3580 -0.0780 H 1 UNK 0.1269 @BOND 1 1 11 1 2 1 2 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 12 1 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am 13 10 13 1 @MOLECULE FDBF03000_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5930 3.0180 -0.9780 C.3 1 UNK 0.1203 2 C1 0.6410 3.4180 0.1560 C.3 1 UNK 0.0498 3 C2 -0.5430 2.5210 0.2840 C.ar 1 UNK -0.0202 4 C3 -1.7130 2.8040 -0.4220 C.ar 1 UNK -0.0011 5 C4 -2.8200 1.9640 -0.3030 C.ar 1 UNK 0.0363 6 C5 -2.7530 0.8460 0.5220 C.ar 1 UNK 0.1337 7 C6 -1.5900 0.5580 1.2280 C.ar 1 UNK 0.0363 8 C7 -0.4820 1.3980 1.1090 C.ar 1 UNK -0.0011 9 O 3.9860 2.2640 0.4170 O.2 1 UNK -0.2633 10 C8 3.2800 1.4140 -0.1190 C.2 1 UNK 0.3201 11 N 2.1080 1.6850 -0.8150 N.am 1 UNK -0.1974 12 O1 -3.8400 0.0230 0.6390 O.3 1 UNK -0.5055 13 H -3.9050 -0.8110 -0.0750 H 1 UNK 0.2922 @BOND 1 1 11 1 2 1 2 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 12 1 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am 13 12 13 1 @MOLECULE FDBF03001_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.8030 2.9440 -0.0890 Cl 1 UNK -0.0808 2 C -2.3860 1.2670 -0.0790 C.ar 1 UNK 0.0749 3 C1 -1.0940 0.9030 -0.4570 C.ar 1 UNK 0.0107 4 C2 -0.7400 -0.4350 -0.4560 C.ar 1 UNK 0.0055 5 C3 -1.6390 -1.4210 -0.0870 C.ar 1 UNK 0.0107 6 C4 -2.9320 -1.0580 0.2920 C.ar 1 UNK 0.0749 7 Cl1 -4.0340 -2.3080 0.7480 Cl 1 UNK -0.0808 8 C5 -3.3050 0.2860 0.2960 C.ar 1 UNK 0.1101 9 N -4.6170 0.6550 0.6810 N.pl3 1 UNK -0.1263 10 O 0.8430 -0.4640 -2.2350 O.3 1 UNK -0.2229 11 C6 0.6610 -0.8290 -0.8670 C.3 1 UNK 0.1530 12 H 1.4190 -0.3390 -0.2380 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 8 9 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF03002_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.8030 2.9440 -0.0890 Cl 1 UNK -0.0808 2 C -2.3860 1.2670 -0.0790 C.ar 1 UNK 0.0750 3 C1 -1.0940 0.9030 -0.4570 C.ar 1 UNK 0.0110 4 C2 -0.7400 -0.4350 -0.4560 C.ar 1 UNK 0.0091 5 C3 -1.6390 -1.4210 -0.0870 C.ar 1 UNK 0.0110 6 C4 -2.9320 -1.0580 0.2920 C.ar 1 UNK 0.0750 7 Cl1 -4.0340 -2.3080 0.7480 Cl 1 UNK -0.0808 8 C5 -3.3050 0.2860 0.2960 C.ar 1 UNK 0.1101 9 N -4.6170 0.6550 0.6810 N.pl3 1 UNK -0.1263 10 O 0.8430 -0.4640 -2.2350 O.3 1 UNK -0.2186 11 C6 0.6610 -0.8290 -0.8670 C.3 1 UNK 0.1701 12 C7 1.7170 -0.1460 0.0100 C.3 1 UNK 0.0113 13 H 2.7320 -0.4400 -0.2980 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 6 7 1 10 8 9 1 11 10 11 1 12 11 12 1 13 12 13 1 @MOLECULE FDBF03004_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6210 0.0790 0.3630 O.3 1 UNK -0.4531 2 C 4.8490 -0.3760 -0.0360 C.2 1 UNK 0.3167 3 O1 5.1280 -1.5370 -0.3030 O.2 1 UNK -0.2501 4 C1 2.6000 -0.9080 0.4690 C.3 1 UNK 0.1836 5 C2 5.8120 0.7870 -0.0990 C.3 1 UNK 0.1096 6 C3 7.2050 0.3530 -0.5190 C.3 1 UNK 0.0122 7 H 1.6680 -0.4240 0.7960 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 5 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF03004_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3700 0.2130 -1.4850 C.3 1 UNK -0.0147 2 C1 -0.3660 1.0280 -0.6570 C.3 1 UNK 0.1051 3 O -1.8340 2.9120 -0.4580 O.3 1 UNK -0.4444 4 C2 -1.0590 2.0400 0.2470 C.2 1 UNK 0.3168 5 O1 -0.9280 2.0360 1.4660 O.2 1 UNK -0.2501 6 C3 -2.5370 3.8860 0.3200 C.3 1 UNK 0.2556 7 H -2.0580 -0.4080 -0.8910 H 1 UNK 0.0318 @BOND 1 1 7 1 2 1 2 1 3 2 4 1 4 3 4 1 5 3 6 1 6 4 5 2 @MOLECULE FDBF03004_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3700 0.2130 -1.4850 C.3 1 UNK 0.0070 2 C1 -0.3660 1.0280 -0.6570 C.3 1 UNK 0.0772 3 O -1.8340 2.9120 -0.4580 O.3 1 UNK -0.4446 4 C2 -1.0590 2.0400 0.2470 C.2 1 UNK 0.3125 5 O1 -0.9280 2.0360 1.4660 O.2 1 UNK -0.2505 6 C3 -2.5370 3.8860 0.3200 C.3 1 UNK 0.2556 7 H 0.3210 0.3720 -0.1010 H 1 UNK 0.0428 @BOND 1 1 2 1 2 2 7 1 3 2 4 1 4 3 4 1 5 3 6 1 6 4 5 2 @MOLECULE FDBF03004_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1390 -2.6150 1.4980 C.3 1 UNK 0.1836 2 O 2.9210 -2.9420 0.1170 O.3 1 UNK -0.4531 3 C1 2.7540 -4.2550 -0.0850 C.2 1 UNK 0.3167 4 O1 2.7630 -5.0880 0.8090 O.2 1 UNK -0.2501 5 C2 2.5520 -4.6380 -1.5250 C.3 1 UNK 0.1096 6 C3 2.3690 -6.1580 -1.6980 C.3 1 UNK 0.0122 7 H 4.1270 -2.9540 1.8420 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 5 1 5 3 4 2 6 5 6 1 @MOLECULE FDBF03004_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1020 0.8250 -0.3520 C.3 1 UNK 0.0896 2 C1 4.4910 1.5470 -1.5640 C.3 1 UNK 0.0111 3 C2 5.2480 1.8260 0.8020 C.3 1 UNK 0.0111 4 C3 6.4730 0.2590 -0.7480 C.3 1 UNK 0.0111 5 O 4.0310 -1.2190 -0.9450 O.3 1 UNK -0.4531 6 C4 4.1830 -0.3230 0.0760 C.2 1 UNK 0.3156 7 O1 3.6570 -0.4140 1.1780 O.2 1 UNK -0.2501 8 C5 3.1830 -2.3470 -0.6800 C.3 1 UNK 0.1836 9 H 2.1210 -2.1090 -0.8410 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 3 1 5 5 8 1 6 5 6 1 7 6 7 2 8 8 9 1 @MOLECULE FDBF03004_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5230 1.6330 0.0420 O.3 1 UNK -0.4531 2 C 4.9730 2.4660 -0.9550 C.2 1 UNK 0.3161 3 O1 4.2570 3.1260 -1.6960 O.2 1 UNK -0.2501 4 C1 3.1220 1.5510 0.2010 C.3 1 UNK 0.1836 5 C2 6.4900 2.4400 -1.0120 C.3 1 UNK 0.0991 6 C3 6.9510 1.3280 -1.9480 C.3 1 UNK 0.0116 7 C4 7.0380 3.7930 -1.4590 C.3 1 UNK 0.0116 8 H 2.8640 0.8620 1.0200 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 5 1 5 4 8 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF03004_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2720 -0.0090 -0.7620 O.3 1 UNK -0.4446 2 C -1.2640 0.8100 -1.2200 C.2 1 UNK 0.3123 3 O1 -1.7750 0.7520 -2.3320 O.2 1 UNK -0.2505 4 C1 0.1840 -1.0040 -1.6840 C.3 1 UNK 0.2556 5 C2 -1.6310 1.8500 -0.1650 C.3 1 UNK 0.0710 6 C3 -2.7120 2.7940 -0.6910 C.3 1 UNK 0.0068 7 C4 -0.3760 2.6230 0.2270 C.3 1 UNK 0.0068 8 H -2.0190 1.3510 0.7350 H 1 UNK 0.0425 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 2 5 1 5 5 6 1 6 5 7 1 7 5 8 1 @MOLECULE FDBF03005_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8190 1.0660 -0.0410 O.2 1 UNK -0.4601 2 C -4.7940 0.1190 0.1430 C.ar 1 UNK 0.1626 3 C1 -4.3880 -1.2160 0.1720 C.ar 1 UNK 0.1083 4 C2 -5.3330 -2.2250 0.3560 C.ar 1 UNK 0.0197 5 C3 -6.6820 -1.9020 0.5100 C.ar 1 UNK 0.0016 6 C4 -7.0910 -0.5680 0.4810 C.ar 1 UNK 0.0063 7 C5 -6.1410 0.4390 0.2970 C.ar 1 UNK 0.0748 8 C6 -6.5400 1.8530 0.2620 C.ar 1 UNK 0.2010 9 O1 -7.7040 2.2080 0.3890 O.2 1 UNK -0.2864 10 C7 -5.4530 2.8320 0.0620 C.ar 1 UNK 0.0709 11 C8 -4.1860 2.4070 -0.0740 C.ar 1 UNK 0.1041 12 O2 -3.0730 -3.9100 0.1660 O.2 1 UNK -0.2629 13 C9 -2.4800 -2.8460 0.0250 C.2 1 UNK 0.3247 14 N -3.0430 -1.5640 0.0190 N.am 1 UNK -0.1684 15 H -3.3290 3.0810 -0.2240 H 1 UNK 0.1037 @BOND 1 1 11 ar 2 1 2 ar 3 2 3 ar 4 2 7 ar 5 3 14 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 10 ar 12 8 9 2 13 10 11 ar 14 11 15 1 15 12 13 2 16 13 14 am @MOLECULE FDBF03005_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8190 1.0660 -0.0410 O.2 1 UNK -0.4489 2 C -4.7940 0.1190 0.1430 C.ar 1 UNK 0.1636 3 C1 -4.3880 -1.2160 0.1720 C.ar 1 UNK 0.1076 4 C2 -5.3330 -2.2250 0.3560 C.ar 1 UNK 0.0197 5 C3 -6.6820 -1.9020 0.5100 C.ar 1 UNK 0.0016 6 C4 -7.0910 -0.5680 0.4810 C.ar 1 UNK 0.0063 7 C5 -6.1410 0.4390 0.2970 C.ar 1 UNK 0.0749 8 C6 -6.5400 1.8530 0.2620 C.ar 1 UNK 0.2018 9 O1 -7.7040 2.2080 0.3890 O.2 1 UNK -0.2864 10 C7 -5.4530 2.8320 0.0620 C.ar 1 UNK 0.0827 11 C8 -4.1860 2.4070 -0.0740 C.ar 1 UNK 0.1829 12 O2 -3.0730 -3.9100 0.1660 O.2 1 UNK -0.2774 13 C9 -2.4800 -2.8460 0.0250 C.2 1 UNK 0.2238 14 N -3.0430 -1.5640 0.0190 N.am 1 UNK -0.1795 15 H -1.3870 -2.8800 -0.0930 H 1 UNK 0.1273 @BOND 1 1 11 ar 2 1 2 ar 3 2 3 ar 4 2 7 ar 5 3 14 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 10 ar 12 8 9 2 13 10 11 ar 14 12 13 2 15 13 15 1 16 13 14 am @MOLECULE FDBF03007_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2140 -1.9530 -0.1020 C.3 1 UNK 0.0211 2 C1 3.8070 -1.7740 -0.6550 C.3 1 UNK 0.2009 3 O 3.1210 -3.0230 -0.5820 O.3 1 UNK -0.4758 4 O1 -3.0730 -3.9100 0.1660 O.2 1 UNK -0.2667 5 C2 -2.4800 -2.8460 0.0250 C.2 1 UNK 0.2842 6 N -3.0430 -1.5640 0.0190 N.am 1 UNK -0.0837 7 C3 1.7690 -2.9790 -0.4340 C.ar 1 UNK 0.1385 8 C4 1.1080 -4.0040 0.2440 C.ar 1 UNK 0.0370 9 C5 -0.2780 -3.9600 0.3940 C.ar 1 UNK 0.0077 10 C6 -1.0030 -2.8920 -0.1350 C.ar 1 UNK 0.0569 11 C7 -0.3420 -1.8670 -0.8130 C.ar 1 UNK 0.0077 12 C8 1.0440 -1.9110 -0.9620 C.ar 1 UNK 0.0370 13 H 5.7820 -1.0110 -0.1270 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 3 7 1 5 4 5 2 6 5 10 1 7 5 6 am 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03007_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2140 -1.9530 -0.1020 C.3 1 UNK 0.0512 2 C1 3.8070 -1.7740 -0.6550 C.3 1 UNK 0.2055 3 O 3.1210 -3.0230 -0.5820 O.3 1 UNK -0.4755 4 O1 -3.0730 -3.9100 0.1660 O.2 1 UNK -0.2686 5 C2 -2.4800 -2.8460 0.0250 C.2 1 UNK 0.2614 6 N -3.0430 -1.5640 0.0190 N.am 1 UNK -0.2301 7 C3 1.7690 -2.9790 -0.4340 C.ar 1 UNK 0.1386 8 C4 1.1080 -4.0040 0.2440 C.ar 1 UNK 0.0370 9 C5 -0.2780 -3.9600 0.3940 C.ar 1 UNK 0.0077 10 C6 -1.0030 -2.8920 -0.1350 C.ar 1 UNK 0.0550 11 C7 -0.3420 -1.8670 -0.8130 C.ar 1 UNK 0.0077 12 C8 1.0440 -1.9110 -0.9620 C.ar 1 UNK 0.0370 13 H -4.1010 -1.2900 0.1400 H 1 UNK 0.1731 @BOND 1 1 2 1 2 2 3 1 3 3 7 1 4 4 5 2 5 5 10 1 6 5 6 am 7 6 13 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03009_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8190 1.0660 -0.0410 O.2 1 UNK -0.4508 2 C -4.7940 0.1190 0.1430 C.ar 1 UNK 0.1406 3 C1 -4.3880 -1.2160 0.1720 C.ar 1 UNK -0.0103 4 C2 -5.3330 -2.2250 0.3560 C.ar 1 UNK -0.0053 5 C3 -6.6820 -1.9020 0.5100 C.ar 1 UNK -0.0003 6 C4 -7.0910 -0.5680 0.4810 C.ar 1 UNK 0.0062 7 C5 -6.1410 0.4390 0.2970 C.ar 1 UNK 0.0729 8 C6 -6.5400 1.8530 0.2620 C.ar 1 UNK 0.2017 9 O1 -7.7040 2.2080 0.3890 O.2 1 UNK -0.2864 10 C7 -5.4530 2.8320 0.0620 C.ar 1 UNK 0.0827 11 C8 -4.1860 2.4070 -0.0740 C.ar 1 UNK 0.1828 12 H -3.3290 -1.4900 0.0520 H 1 UNK 0.0661 @BOND 1 1 11 ar 2 1 2 ar 3 2 3 ar 4 2 7 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 10 ar 12 8 9 2 13 10 11 ar @MOLECULE FDBF03009_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8190 1.0660 -0.0410 O.2 1 UNK -0.4614 2 C -4.7940 0.1190 0.1430 C.ar 1 UNK 0.1474 3 C1 -4.3880 -1.2160 0.1720 C.ar 1 UNK 0.0376 4 C2 -5.3330 -2.2250 0.3560 C.ar 1 UNK 0.0031 5 C3 -6.6820 -1.9020 0.5100 C.ar 1 UNK 0.0003 6 C4 -7.0910 -0.5680 0.4810 C.ar 1 UNK 0.0062 7 C5 -6.1410 0.4390 0.2970 C.ar 1 UNK 0.0735 8 C6 -6.5400 1.8530 0.2620 C.ar 1 UNK 0.2010 9 O1 -7.7040 2.2080 0.3890 O.2 1 UNK -0.2864 10 C7 -5.4530 2.8320 0.0620 C.ar 1 UNK 0.0709 11 C8 -4.1860 2.4070 -0.0740 C.ar 1 UNK 0.1041 12 H -3.3290 3.0810 -0.2240 H 1 UNK 0.1037 @BOND 1 1 11 ar 2 1 2 ar 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 10 ar 11 8 9 2 12 10 11 ar 13 11 12 1 @MOLECULE FDBF03010_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1050 0.4490 2.2600 O.2 1 UNK -0.2686 2 C 1.2060 0.2790 1.0470 C.2 1 UNK 0.2615 3 N 0.3450 0.8060 0.0970 N.am 1 UNK -0.2301 4 C1 2.3570 -0.4980 0.4770 C.2 1 UNK 0.0592 5 C2 2.2070 -1.8330 0.3540 C.2 1 UNK 0.0049 6 H -0.5170 1.4340 0.3680 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 6 1 5 4 5 2 @MOLECULE FDBF03010_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1050 0.4490 2.2600 O.2 1 UNK -0.2673 2 C 1.2060 0.2790 1.0470 C.2 1 UNK 0.2764 3 N 0.3450 0.8060 0.0970 N.am 1 UNK -0.0842 4 C1 2.3570 -0.4980 0.4770 C.2 1 UNK 0.0118 5 C2 2.2070 -1.8330 0.3540 C.2 1 UNK -0.0042 6 H 3.2770 0.0630 0.2560 H 1 UNK 0.0677 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 6 1 5 4 5 2 @MOLECULE FDBF03010_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1050 0.4490 2.2600 O.2 1 UNK -0.2667 2 C 1.2060 0.2790 1.0470 C.2 1 UNK 0.2837 3 N 0.3450 0.8060 0.0970 N.am 1 UNK -0.0837 4 C1 2.3570 -0.4980 0.4770 C.2 1 UNK 0.0522 5 C2 2.2070 -1.8330 0.3540 C.2 1 UNK -0.0481 6 H 1.2980 -2.4130 0.5690 H 1 UNK 0.0625 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 5 2 5 5 6 1 @MOLECULE FDBF03010_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5150 2.4300 -0.1190 O.2 1 UNK -0.2667 2 C 1.3220 1.2230 -0.0360 C.2 1 UNK 0.2837 3 N 2.2720 0.2120 0.0130 N.am 1 UNK -0.0837 4 C1 -0.0620 0.6600 0.0230 C.2 1 UNK 0.0522 5 C2 -1.1410 1.4740 0.0020 C.2 1 UNK -0.0481 6 H -2.1890 1.1400 0.0500 H 1 UNK 0.0625 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 5 2 5 5 6 1 @MOLECULE FDBF03011_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.5150 -2.4110 0.5460 O.2 1 UNK -0.1261 2 N 4.6710 -2.2680 -0.3710 N.pl3 1 UNK 0.0577 3 O1 4.7590 -2.8860 -1.4590 O.2 1 UNK -0.1261 4 C 1.4410 0.3660 0.2230 C.ar 1 UNK -0.0263 5 C1 1.5600 -0.3320 -0.9790 C.ar 1 UNK -0.0029 6 C2 2.6300 -1.2040 -1.1760 C.ar 1 UNK 0.0237 7 C3 3.5810 -1.3800 -0.1710 C.ar 1 UNK 0.1429 8 C4 3.4620 -0.6820 1.0320 C.ar 1 UNK 0.0237 9 C5 2.3920 0.1910 1.2280 C.ar 1 UNK -0.0029 10 C6 0.2740 1.3180 0.4370 C.3 1 UNK 0.0002 11 H -0.6840 0.7780 0.4300 H 1 UNK 0.0361 @BOND 1 1 2 2 2 2 3 2 3 2 7 1 4 4 5 ar 5 4 10 1 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF03012_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.5150 -2.4110 0.5460 O.2 1 UNK -0.1261 2 N 4.6710 -2.2680 -0.3710 N.pl3 1 UNK 0.0577 3 O1 4.7590 -2.8860 -1.4590 O.2 1 UNK -0.1261 4 C 1.4410 0.3660 0.2230 C.ar 1 UNK -0.0264 5 C1 1.5600 -0.3320 -0.9790 C.ar 1 UNK -0.0029 6 C2 2.6300 -1.2040 -1.1760 C.ar 1 UNK 0.0237 7 C3 3.5810 -1.3800 -0.1710 C.ar 1 UNK 0.1429 8 C4 3.4620 -0.6820 1.0320 C.ar 1 UNK 0.0237 9 C5 2.3920 0.1910 1.2280 C.ar 1 UNK -0.0029 10 C6 0.2740 1.3180 0.4370 C.3 1 UNK 0.0001 11 C7 0.2530 2.4730 -0.5840 C.3 1 UNK 0.0001 12 H -0.6840 0.7780 0.4300 H 1 UNK 0.0361 @BOND 1 1 2 2 2 2 3 2 3 2 7 1 4 4 5 ar 5 4 10 1 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 10 12 1 @MOLECULE FDBF03012_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.5150 -2.4110 0.5460 O.2 1 UNK -0.1261 2 N 4.6710 -2.2680 -0.3710 N.pl3 1 UNK 0.0577 3 O1 4.7590 -2.8860 -1.4590 O.2 1 UNK -0.1261 4 C 1.4410 0.3660 0.2230 C.ar 1 UNK -0.0224 5 C1 1.5600 -0.3320 -0.9790 C.ar 1 UNK -0.0026 6 C2 2.6300 -1.2040 -1.1760 C.ar 1 UNK 0.0237 7 C3 3.5810 -1.3800 -0.1710 C.ar 1 UNK 0.1429 8 C4 3.4620 -0.6820 1.0320 C.ar 1 UNK 0.0237 9 C5 2.3920 0.1910 1.2280 C.ar 1 UNK -0.0026 10 C6 0.2740 1.3180 0.4370 C.3 1 UNK 0.0218 11 C7 0.2530 2.4730 -0.5840 C.3 1 UNK -0.0217 12 H 0.9400 3.2960 -0.3350 H 1 UNK 0.0316 @BOND 1 1 2 2 2 2 3 2 3 2 7 1 4 4 5 ar 5 4 10 1 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 11 12 1 @MOLECULE FDBF03013_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2690 0.4380 -0.8130 N.ar 1 UNK -0.2453 2 C 3.8660 -0.8240 -0.5670 C.ar 1 UNK 0.0825 3 C1 2.6390 -1.1020 0.0570 C.ar 1 UNK 0.0322 4 C2 1.8330 -0.0190 0.4220 C.ar 1 UNK 0.0639 5 C3 2.2460 1.2920 0.1690 C.ar 1 UNK 0.0322 6 C4 3.4890 1.4770 -0.4600 C.ar 1 UNK 0.0825 7 C5 3.9060 2.7810 -0.7140 C.ar 1 UNK 0.0191 8 C6 3.1230 3.8830 -0.3620 C.ar 1 UNK 0.0015 9 C7 1.8950 3.6920 0.2590 C.ar 1 UNK 0.0001 10 C8 1.4560 2.3990 0.5250 C.ar 1 UNK 0.0028 11 C9 2.2480 -2.4310 0.3000 C.ar 1 UNK 0.0028 12 C10 3.0740 -3.4870 -0.0760 C.ar 1 UNK 0.0001 13 C11 4.2890 -3.2190 -0.6930 C.ar 1 UNK 0.0015 14 C12 4.6740 -1.8980 -0.9320 C.ar 1 UNK 0.0191 15 N1 0.5820 -0.2540 1.0560 N.pl3 1 UNK -0.2652 16 H -0.4330 -0.4030 0.6590 H 1 UNK 0.1700 @BOND 1 1 2 ar 2 1 6 ar 3 2 14 ar 4 2 3 ar 5 3 11 ar 6 3 4 ar 7 4 5 ar 8 4 15 1 9 5 6 ar 10 5 10 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 1 @MOLECULE FDBF03013_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8390 -1.2560 -2.0600 N.ar 1 UNK -0.2438 2 C -0.6610 -1.6940 -0.7990 C.ar 1 UNK 0.0820 3 C1 0.5830 -1.5880 -0.1430 C.ar 1 UNK 0.0344 4 C2 1.6500 -1.0070 -0.8410 C.ar 1 UNK 0.0920 5 C3 1.4700 -0.5540 -2.1400 C.ar 1 UNK 0.0387 6 C4 0.2170 -0.7020 -2.6990 C.ar 1 UNK 0.1002 7 C5 0.7320 -2.0560 1.1740 C.ar 1 UNK 0.0022 8 C6 -0.3440 -2.6290 1.8440 C.ar 1 UNK -0.0082 9 C7 -1.5720 -2.7370 1.2040 C.ar 1 UNK -0.0436 10 C8 -1.7210 -2.2720 -0.1050 C.ar 1 UNK 0.0108 11 N1 2.9230 -0.8620 -0.2610 N.pl3 1 UNK -0.1280 12 H -2.4280 -3.1890 1.7260 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 3 7 ar 7 4 5 ar 8 4 11 1 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 @MOLECULE FDBF03013_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0940 0.6360 -0.1210 N.pl3 1 UNK -0.2652 2 N1 3.9570 0.8950 0.9470 N.ar 1 UNK -0.2438 3 C 3.5420 -0.1260 0.1730 C.ar 1 UNK 0.0825 4 C1 2.1940 -0.2650 -0.2170 C.ar 1 UNK 0.0323 5 C2 1.2770 0.7000 0.2230 C.ar 1 UNK 0.0640 6 C3 1.7010 1.7530 1.0200 C.ar 1 UNK 0.0365 7 C4 3.0400 1.8040 1.3510 C.ar 1 UNK 0.1001 8 C5 1.7960 -1.3430 -1.0250 C.ar 1 UNK 0.0028 9 C6 2.7280 -2.2870 -1.4490 C.ar 1 UNK 0.0001 10 C7 4.0580 -2.1570 -1.0680 C.ar 1 UNK 0.0015 11 C8 4.4530 -1.0840 -0.2650 C.ar 1 UNK 0.0191 12 H -0.8590 1.4120 -0.2690 H 1 UNK 0.1700 @BOND 1 1 12 1 2 1 5 1 3 2 3 ar 4 2 7 ar 5 3 11 ar 6 3 4 ar 7 4 8 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03013_H_4 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0940 0.6360 -0.1210 N.pl3 1 UNK -0.1280 2 N1 3.9570 0.8950 0.9470 N.ar 1 UNK -0.2444 3 C 3.5420 -0.1260 0.1730 C.ar 1 UNK 0.0748 4 C1 2.1940 -0.2650 -0.2170 C.ar 1 UNK 0.0338 5 C2 1.2770 0.7000 0.2230 C.ar 1 UNK 0.0920 6 C3 1.7010 1.7530 1.0200 C.ar 1 UNK 0.0387 7 C4 3.0400 1.8040 1.3510 C.ar 1 UNK 0.1002 8 C5 1.7960 -1.3430 -1.0250 C.ar 1 UNK 0.0028 9 C6 2.7280 -2.2870 -1.4490 C.ar 1 UNK -0.0005 10 C7 4.0580 -2.1570 -1.0680 C.ar 1 UNK -0.0069 11 C8 4.4530 -1.0840 -0.2650 C.ar 1 UNK -0.0273 12 H 5.5140 -1.0120 0.0170 H 1 UNK 0.0645 @BOND 1 1 5 1 2 2 3 ar 3 2 7 ar 4 3 11 ar 5 3 4 ar 6 4 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 @MOLECULE FDBF03016_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9230 -0.8620 -0.2610 N.pl3 1 UNK -0.2651 2 C 5.2470 -0.1110 -0.2050 C.ar 1 UNK 0.0901 3 C1 4.2260 -0.8480 -0.8060 C.ar 1 UNK 0.0673 4 C2 4.4860 -1.5850 -1.9620 C.ar 1 UNK 0.0160 5 C3 5.7650 -1.5850 -2.5170 C.ar 1 UNK 0.0013 6 C4 6.7860 -0.8480 -1.9150 C.ar 1 UNK 0.0003 7 C5 6.5270 -0.1110 -0.7600 C.ar 1 UNK 0.0077 8 O 4.0500 1.6300 0.8080 O.3 1 UNK -0.4413 9 C6 5.0040 0.6830 1.0250 C.2 1 UNK 0.3426 10 O1 5.5970 0.4900 2.0750 O.2 1 UNK -0.2448 11 C7 3.7290 2.4600 1.9170 C.3 1 UNK 0.2560 12 H 1.9270 -0.9750 -0.7140 H 1 UNK 0.1700 @BOND 1 1 3 1 2 1 12 1 3 2 3 ar 4 2 7 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 8 11 1 12 9 10 2 @MOLECULE FDBF03016_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9230 -0.8620 -0.2610 N.pl3 1 UNK -0.1278 2 C 5.2470 -0.1110 -0.2050 C.ar 1 UNK 0.0923 3 C1 4.2260 -0.8480 -0.8060 C.ar 1 UNK 0.0953 4 C2 4.4860 -1.5850 -1.9620 C.ar 1 UNK 0.0183 5 C3 5.7650 -1.5850 -2.5170 C.ar 1 UNK 0.0014 6 C4 6.7860 -0.8480 -1.9150 C.ar 1 UNK 0.0003 7 C5 6.5270 -0.1110 -0.7600 C.ar 1 UNK 0.0078 8 O 4.0500 1.6300 0.8080 O.3 1 UNK -0.4500 9 C6 5.0040 0.6830 1.0250 C.2 1 UNK 0.3422 10 O1 5.5970 0.4900 2.0750 O.2 1 UNK -0.2449 11 C7 3.7290 2.4600 1.9170 C.3 1 UNK 0.1839 12 H 2.9520 3.1750 1.6110 H 1 UNK 0.0812 @BOND 1 1 3 1 2 2 3 ar 3 2 7 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 11 1 11 9 10 2 12 11 12 1 @MOLECULE FDBF03017_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8390 -1.2560 -2.0600 N.ar 1 UNK -0.2438 2 C -0.6610 -1.6940 -0.7990 C.ar 1 UNK 0.0825 3 C1 0.5830 -1.5880 -0.1430 C.ar 1 UNK 0.0322 4 C2 1.6500 -1.0070 -0.8410 C.ar 1 UNK 0.0640 5 C3 1.4700 -0.5540 -2.1400 C.ar 1 UNK 0.0365 6 C4 0.2170 -0.7020 -2.6990 C.ar 1 UNK 0.1001 7 C5 0.7320 -2.0560 1.1740 C.ar 1 UNK 0.0027 8 C6 -0.3440 -2.6290 1.8440 C.ar 1 UNK 0.0040 9 C7 -1.5720 -2.7370 1.2040 C.ar 1 UNK 0.0729 10 C8 -1.7210 -2.2720 -0.1050 C.ar 1 UNK 0.0230 11 N1 2.9230 -0.8620 -0.2610 N.pl3 1 UNK -0.2652 12 F -2.4440 -3.7610 3.1820 F 1 UNK -0.1659 13 C9 -2.7330 -3.3500 1.9120 C.3 1 UNK 0.4186 14 F1 -3.8000 -2.5080 2.0440 F 1 UNK -0.1659 15 F2 -3.2150 -4.4550 1.2710 F 1 UNK -0.1659 16 H 3.9380 -0.8510 -0.6850 H 1 UNK 0.1700 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 3 7 ar 7 4 5 ar 8 4 11 1 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 13 1 14 11 16 1 15 12 13 1 16 13 15 1 17 13 14 1 @MOLECULE FDBF03019_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9230 -0.8620 -0.2610 N.pl3 1 UNK -0.2651 2 C 2.6550 3.4490 1.4940 C.3 1 UNK 0.0513 3 C1 5.2470 -0.1110 -0.2050 C.ar 1 UNK 0.0901 4 C2 4.2260 -0.8480 -0.8060 C.ar 1 UNK 0.0673 5 C3 4.4860 -1.5850 -1.9620 C.ar 1 UNK 0.0160 6 C4 5.7650 -1.5850 -2.5170 C.ar 1 UNK 0.0013 7 C5 6.7860 -0.8480 -1.9150 C.ar 1 UNK 0.0003 8 C6 6.5270 -0.1110 -0.7600 C.ar 1 UNK 0.0077 9 O 4.0500 1.6300 0.8080 O.3 1 UNK -0.4454 10 C7 5.0040 0.6830 1.0250 C.2 1 UNK 0.3425 11 O1 5.5970 0.4900 2.0750 O.2 1 UNK -0.2448 12 C8 3.7290 2.4600 1.9170 C.3 1 UNK 0.2089 13 H 1.9270 -0.9750 -0.7140 H 1 UNK 0.1700 @BOND 1 1 4 1 2 1 13 1 3 2 12 1 4 3 4 ar 5 3 8 ar 6 3 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 12 9 12 1 13 10 11 2 @MOLECULE FDBF03019_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9230 -0.8620 -0.2610 N.pl3 1 UNK -0.1278 2 C 2.6550 3.4490 1.4940 C.3 1 UNK 0.0213 3 C1 5.2470 -0.1110 -0.2050 C.ar 1 UNK 0.0923 4 C2 4.2260 -0.8480 -0.8060 C.ar 1 UNK 0.0953 5 C3 4.4860 -1.5850 -1.9620 C.ar 1 UNK 0.0183 6 C4 5.7650 -1.5850 -2.5170 C.ar 1 UNK 0.0014 7 C5 6.7860 -0.8480 -1.9150 C.ar 1 UNK 0.0003 8 C6 6.5270 -0.1110 -0.7600 C.ar 1 UNK 0.0078 9 O 4.0500 1.6300 0.8080 O.3 1 UNK -0.4458 10 C7 5.0040 0.6830 1.0250 C.2 1 UNK 0.3425 11 O1 5.5970 0.4900 2.0750 O.2 1 UNK -0.2448 12 C8 3.7290 2.4600 1.9170 C.3 1 UNK 0.2043 13 H 1.7540 2.9190 1.1500 H 1 UNK 0.0350 @BOND 1 1 4 1 2 2 13 1 3 2 12 1 4 3 4 ar 5 3 8 ar 6 3 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 12 9 12 1 13 10 11 2 @MOLECULE FDBF03020_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1460 -2.2720 0.1240 S.3 1 UNK -0.0812 2 C 1.6810 -0.9350 -0.9040 C.2 1 UNK 0.1771 3 O 1.3810 -0.8870 -2.0920 O.2 1 UNK -0.2889 4 C1 -0.6590 -2.1450 -0.0940 C.3 1 UNK 0.0647 5 C2 -1.3520 -3.2400 0.7060 C.3 1 UNK 0.0130 6 H 2.2510 -0.1520 -0.3830 H 1 UNK 0.1153 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 6 1 5 4 5 1 @MOLECULE FDBF03020_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1460 -2.2720 0.1240 S.3 1 UNK -0.0741 2 C 1.6810 -0.9350 -0.9040 C.2 1 UNK 0.2659 3 O 1.3810 -0.8870 -2.0920 O.2 1 UNK -0.2757 4 C1 -0.6590 -2.1450 -0.0940 C.3 1 UNK 0.0331 5 C2 -1.3520 -3.2400 0.7060 C.3 1 UNK 0.0075 6 H -0.9690 -1.1430 0.2350 H 1 UNK 0.0433 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 6 1 5 4 5 1 @MOLECULE FDBF03023_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.1760 -1.7980 -0.2210 N.ar 1 UNK -0.1271 2 N1 6.0970 -0.8340 -0.3000 N.ar 1 UNK -0.0421 3 N2 5.7120 0.4440 -0.2610 N.ar 1 UNK -0.1270 4 C 4.3790 0.3360 -0.1400 C.ar 1 UNK 0.1268 5 C1 4.0370 -1.0940 -0.1150 C.ar 1 UNK 0.1235 6 C2 2.7100 -1.5460 0.0040 C.ar 1 UNK 0.0172 7 C3 1.7780 -0.5120 0.0920 C.ar 1 UNK -0.0093 8 C4 2.0830 0.8630 0.0700 C.ar 1 UNK 0.1326 9 C5 3.4000 1.3420 -0.0470 C.ar 1 UNK 0.0588 10 O 1.0790 1.7930 0.1630 O.3 1 UNK -0.4720 11 C6 1.4700 3.1600 0.1330 C.3 1 UNK 0.2524 12 H 0.7240 -0.8120 0.1860 H 1 UNK 0.0661 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 12 1 11 8 9 ar 12 8 10 1 13 10 11 1 @MOLECULE FDBF03024_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9410 -0.2380 0.9150 C.3 1 UNK -0.0103 2 N 4.1960 -2.7260 0.8600 N.3 1 UNK -0.2731 3 C1 3.7330 -1.5320 0.1390 C.3 1 UNK 0.0534 4 C2 4.5720 -1.5680 -1.1410 C.3 1 UNK 0.0171 5 C3 4.9440 -3.0330 -1.3380 C.3 1 UNK 0.0187 6 C4 4.3110 -3.7660 -0.1660 C.3 1 UNK 0.0721 7 C5 3.2990 -3.1340 1.9350 C.3 1 UNK 0.0896 8 H 3.6500 0.6500 0.3360 H 1 UNK 0.0326 @BOND 1 1 3 1 2 1 8 1 3 2 6 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF03024_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1650 0.1010 0.2650 N.3 1 UNK -0.2731 2 C -2.7230 0.2570 0.0310 C.3 1 UNK 0.0534 3 C1 -2.5630 1.7740 -0.0920 C.3 1 UNK 0.0171 4 C2 -3.9280 2.2880 -0.5360 C.3 1 UNK 0.0187 5 C3 -4.8000 1.0490 -0.6540 C.3 1 UNK 0.0721 6 C4 -1.8630 -0.3120 1.1530 C.3 1 UNK -0.0103 7 C5 -4.6420 -1.2580 0.0430 C.3 1 UNK 0.0896 8 H -0.7960 -0.1100 0.9780 H 1 UNK 0.0326 @BOND 1 1 5 1 2 1 2 1 3 1 7 1 4 2 3 1 5 2 6 1 6 3 4 1 7 4 5 1 8 6 8 1 @MOLECULE FDBF03024_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1650 0.1010 0.2650 N.3 1 UNK -0.2779 2 C -2.7230 0.2570 0.0310 C.3 1 UNK 0.0573 3 C1 -2.5630 1.7740 -0.0920 C.3 1 UNK 0.0174 4 C2 -3.9280 2.2880 -0.5360 C.3 1 UNK 0.0187 5 C3 -4.8000 1.0490 -0.6540 C.3 1 UNK 0.0718 6 C4 -1.8630 -0.3120 1.1530 C.3 1 UNK 0.0173 7 C5 -4.6420 -1.2580 0.0430 C.3 1 UNK 0.0459 8 H -5.7290 -1.3360 0.1920 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 2 1 3 1 7 1 4 2 3 1 5 2 6 1 6 3 4 1 7 4 5 1 8 7 8 1 @MOLECULE FDBF03026_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1650 0.1010 0.2650 N.3 1 UNK -0.2706 2 C -2.7230 0.2570 0.0310 C.3 1 UNK 0.0536 3 C1 -2.5630 1.7740 -0.0920 C.3 1 UNK 0.0171 4 C2 -3.9280 2.2880 -0.5360 C.3 1 UNK 0.0187 5 C3 -4.8000 1.0490 -0.6540 C.3 1 UNK 0.0724 6 C4 -6.1220 -1.3640 0.2460 C.2 1 UNK -0.0088 7 C5 -6.9840 -1.7410 -0.7060 C.2 1 UNK -0.0035 8 C6 -1.8630 -0.3120 1.1530 C.3 1 UNK -0.0103 9 C7 -4.6420 -1.2580 0.0430 C.3 1 UNK 0.0988 10 H -0.7960 -0.1100 0.9780 H 1 UNK 0.0326 @BOND 1 1 5 1 2 1 2 1 3 1 9 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 1 8 6 7 2 9 6 9 1 10 8 10 1 @MOLECULE FDBF03027_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.1760 -1.7980 -0.2210 N.ar 1 UNK -0.1271 2 N1 6.0970 -0.8340 -0.3000 N.ar 1 UNK -0.0421 3 N2 5.7120 0.4440 -0.2610 N.ar 1 UNK -0.1271 4 C 4.3790 0.3360 -0.1400 C.ar 1 UNK 0.1233 5 C1 4.0370 -1.0940 -0.1150 C.ar 1 UNK 0.1238 6 C2 2.7100 -1.5460 0.0040 C.ar 1 UNK 0.0219 7 C3 1.7780 -0.5120 0.0920 C.ar 1 UNK -0.0066 8 C4 2.0830 0.8630 0.0700 C.ar 1 UNK -0.0434 9 C5 3.4000 1.3420 -0.0470 C.ar 1 UNK 0.0142 10 H 1.2780 1.6090 0.1450 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 10 1 @MOLECULE FDBF03028_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1580 0.6360 -0.1110 O.2 1 UNK -0.2711 2 C -2.9390 0.4780 -0.0810 C.2 1 UNK 0.2672 3 N -2.0380 1.5130 -0.2620 N.am 1 UNK -0.1770 4 C1 -0.6760 1.3570 -0.2330 C.2 1 UNK 0.0800 5 C2 -0.1150 0.1560 -0.0190 C.2 1 UNK -0.0308 6 C3 -0.9980 -0.9820 0.1790 C.2 1 UNK -0.0053 7 C4 -2.3380 -0.8790 0.1590 C.3 1 UNK 0.1910 8 N1 -3.2110 -1.9110 0.3400 N.3 1 UNK -0.1182 9 H 0.9820 0.0720 -0.0090 H 1 UNK 0.0641 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 4 2 5 4 5 1 6 5 9 1 7 5 6 2 8 6 7 1 9 7 8 1 @MOLECULE FDBF03029_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4350 -1.5770 1.8890 O.3 1 UNK -0.2871 2 C 1.0950 -0.8880 0.9160 C.ar 1 UNK 0.1910 3 C1 0.5000 -0.5950 -0.2980 C.ar 1 UNK -0.0058 4 C2 1.1740 0.1030 -1.2860 C.ar 1 UNK -0.0021 5 C3 2.4840 0.5220 -1.0510 C.ar 1 UNK 0.0365 6 C4 3.0990 0.2360 0.1680 C.ar 1 UNK 0.1419 7 C5 2.4050 -0.4690 1.1510 C.ar 1 UNK 0.0782 8 O1 4.3770 0.6460 0.3980 O.3 1 UNK -0.4713 9 C6 5.0270 1.3630 -0.6500 C.3 1 UNK 0.2525 10 H -0.5310 -0.9210 -0.5010 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 6 8 1 9 6 7 ar 10 8 9 1 @MOLECULE FDBF03030_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4350 -1.5770 1.8890 O.3 1 UNK -0.2864 2 C 1.0950 -0.8880 0.9160 C.ar 1 UNK 0.2011 3 C1 0.5000 -0.5950 -0.2980 C.ar 1 UNK 0.0699 4 C2 1.1740 0.1030 -1.2860 C.ar 1 UNK 0.0089 5 C3 2.4840 0.5220 -1.0510 C.ar 1 UNK 0.0372 6 C4 3.0990 0.2360 0.1680 C.ar 1 UNK 0.1419 7 C5 2.4050 -0.4690 1.1510 C.ar 1 UNK 0.0790 8 O1 4.3770 0.6460 0.3980 O.3 1 UNK -0.4713 9 C6 5.0270 1.3630 -0.6500 C.3 1 UNK 0.2525 10 O2 -1.1020 -2.1350 -1.0960 O.2 1 UNK -0.2956 11 C7 -0.8850 -1.0330 -0.5700 C.2 1 UNK 0.1545 12 H -1.7410 -0.3880 -0.3230 H 1 UNK 0.1083 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 11 1 6 4 5 ar 7 5 6 ar 8 6 8 1 9 6 7 ar 10 8 9 1 11 10 11 2 12 11 12 1 @MOLECULE FDBF03031_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4350 -1.5770 1.8890 O.3 1 UNK -0.2865 2 C 1.0950 -0.8880 0.9160 C.ar 1 UNK 0.1981 3 C1 0.5000 -0.5950 -0.2980 C.ar 1 UNK 0.0778 4 C2 1.1740 0.1030 -1.2860 C.ar 1 UNK 0.0058 5 C3 2.4840 0.5220 -1.0510 C.ar 1 UNK -0.0080 6 C4 3.0990 0.2360 0.1680 C.ar 1 UNK -0.0419 7 C5 2.4050 -0.4690 1.1510 C.ar 1 UNK 0.0338 8 C6 -2.0160 -0.1800 -0.2430 C.ar 1 UNK 0.0391 9 C7 -1.8030 1.0650 0.3480 C.ar 1 UNK 0.0032 10 C8 -2.8880 1.8830 0.6620 C.ar 1 UNK 0.0001 11 C9 -4.1870 1.4560 0.3850 C.ar 1 UNK 0.0000 12 C10 -4.4000 0.2110 -0.2060 C.ar 1 UNK 0.0001 13 C11 -3.3150 -0.6070 -0.5200 C.ar 1 UNK 0.0032 14 O1 -1.1020 -2.1350 -1.0960 O.2 1 UNK -0.2865 15 C12 -0.8850 -1.0330 -0.5700 C.2 1 UNK 0.1986 16 H 4.1310 0.5670 0.3540 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 15 1 6 4 5 ar 7 5 6 ar 8 6 16 1 9 6 7 ar 10 8 15 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 2 @MOLECULE FDBF03032_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1640 -1.1650 0.4810 C.3 1 UNK 0.0771 2 C1 2.7680 -1.1590 -0.1980 C.3 1 UNK 0.0434 3 C2 2.3500 0.2980 -0.0990 C.ar 1 UNK -0.0247 4 C3 3.2260 1.0360 0.6860 C.ar 1 UNK -0.0247 5 C4 4.3560 0.1790 1.2300 C.3 1 UNK 0.0434 6 C5 3.0290 2.4010 0.9030 C.ar 1 UNK -0.0045 7 C6 1.9230 3.0080 0.3000 C.ar 1 UNK -0.0003 8 C7 1.0390 2.2640 -0.4910 C.ar 1 UNK -0.0003 9 C8 1.2410 0.8950 -0.6990 C.ar 1 UNK -0.0045 10 N 5.2310 -1.2940 -0.5010 N.3 1 UNK -0.2462 11 H 5.0530 -0.9980 -1.5450 H 1 UNK 0.1413 @BOND 1 1 10 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 9 ar 6 3 4 ar 7 4 6 ar 8 4 5 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF03032_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1640 -1.1650 0.4810 C.3 1 UNK 0.0771 2 C1 2.7680 -1.1590 -0.1980 C.3 1 UNK 0.0434 3 C2 2.3500 0.2980 -0.0990 C.ar 1 UNK -0.0247 4 C3 3.2260 1.0360 0.6860 C.ar 1 UNK -0.0247 5 C4 4.3560 0.1790 1.2300 C.3 1 UNK 0.0434 6 C5 3.0290 2.4010 0.9030 C.ar 1 UNK -0.0045 7 C6 1.9230 3.0080 0.3000 C.ar 1 UNK -0.0003 8 C7 1.0390 2.2640 -0.4910 C.ar 1 UNK -0.0003 9 C8 1.2410 0.8950 -0.6990 C.ar 1 UNK -0.0045 10 N 5.2310 -1.2940 -0.5010 N.3 1 UNK -0.2462 11 H 6.2030 -1.7170 -0.2060 H 1 UNK 0.1413 @BOND 1 1 10 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 9 ar 6 3 4 ar 7 4 6 ar 8 4 5 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF03032_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK 0.1005 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0453 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0252 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0247 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0454 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0051 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0087 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0454 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0129 10 N -0.3290 -1.7250 -0.9630 N.3 1 UNK -0.1322 11 H -6.0030 1.9070 1.0020 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 11 1 @MOLECULE FDBF03032_H_4 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK 0.1005 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0454 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0247 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0252 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0453 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0129 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0454 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0087 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0051 10 N -0.3290 -1.7250 -0.9630 N.3 1 UNK -0.1322 11 H -7.0940 -0.0790 -0.1110 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar @MOLECULE FDBF03032_H_5 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK 0.0771 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0434 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0247 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0247 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0434 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0045 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0003 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0003 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0045 10 N -0.3290 -1.7250 -0.9630 N.3 1 UNK -0.2462 11 H 0.5430 -1.4010 -0.3750 H 1 UNK 0.1413 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF03033_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1640 -1.1650 0.4810 C.3 1 UNK 0.0811 2 C1 2.7680 -1.1590 -0.1980 C.3 1 UNK 0.0437 3 C2 2.3500 0.2980 -0.0990 C.ar 1 UNK -0.0247 4 C3 3.2260 1.0360 0.6860 C.ar 1 UNK -0.0247 5 C4 4.3560 0.1790 1.2300 C.3 1 UNK 0.0437 6 C5 3.0290 2.4010 0.9030 C.ar 1 UNK -0.0045 7 C6 1.9230 3.0080 0.3000 C.ar 1 UNK -0.0003 8 C7 1.0390 2.2640 -0.4910 C.ar 1 UNK -0.0003 9 C8 1.2410 0.8950 -0.6990 C.ar 1 UNK -0.0045 10 C9 4.9960 -0.9020 -1.8820 C.3 1 UNK 0.0629 11 N 5.2310 -1.2940 -0.5010 N.3 1 UNK -0.2233 12 H 5.0260 0.1940 -1.9760 H 1 UNK 0.0510 @BOND 1 1 11 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 9 ar 6 3 4 ar 7 4 6 ar 8 4 5 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 12 1 13 10 11 1 @MOLECULE FDBF03033_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1640 -1.1650 0.4810 C.3 1 UNK 0.0628 2 C1 2.7680 -1.1590 -0.1980 C.3 1 UNK 0.0421 3 C2 2.3500 0.2980 -0.0990 C.ar 1 UNK -0.0247 4 C3 3.2260 1.0360 0.6860 C.ar 1 UNK -0.0247 5 C4 4.3560 0.1790 1.2300 C.3 1 UNK 0.0421 6 C5 3.0290 2.4010 0.9030 C.ar 1 UNK -0.0045 7 C6 1.9230 3.0080 0.3000 C.ar 1 UNK -0.0003 8 C7 1.0390 2.2640 -0.4910 C.ar 1 UNK -0.0003 9 C8 1.2410 0.8950 -0.6990 C.ar 1 UNK -0.0045 10 C9 4.9960 -0.9020 -1.8820 C.3 1 UNK 0.0859 11 N 5.2310 -1.2940 -0.5010 N.3 1 UNK -0.2968 12 H 6.2030 -1.7170 -0.2060 H 1 UNK 0.1233 @BOND 1 1 11 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 9 ar 6 3 4 ar 7 4 6 ar 8 4 5 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 13 11 12 1 @MOLECULE FDBF03033_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK 0.0815 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0437 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0253 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0247 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0437 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0052 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0087 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0454 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0129 10 N -0.3290 -1.7250 -0.9630 N.3 1 UNK -0.2173 11 C9 0.8260 -1.2960 -0.1850 C.3 1 UNK 0.1074 12 H -6.0030 1.9070 1.0020 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 12 1 13 10 11 1 @MOLECULE FDBF03033_H_4 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK 0.0815 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0437 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0247 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0253 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0437 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0129 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0454 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0087 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0052 10 N -0.3290 -1.7250 -0.9630 N.3 1 UNK -0.2173 11 C9 0.8260 -1.2960 -0.1850 C.3 1 UNK 0.1074 12 H -7.0940 -0.0790 -0.1110 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 12 1 11 7 8 ar 12 8 9 ar 13 10 11 1 @MOLECULE FDBF03035_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.3680 -1.1970 -0.2380 N.ar 1 UNK -0.2016 2 C 2.7160 -0.0370 -0.0600 C.ar 1 UNK 0.1221 3 N1 3.2650 1.1600 0.1980 N.ar 1 UNK -0.2131 4 C1 4.6060 1.1260 0.2720 C.ar 1 UNK 0.2022 5 N2 5.3890 0.0460 0.1180 N.ar 1 UNK -0.1901 6 C2 4.7020 -1.0790 -0.1350 C.ar 1 UNK 0.2388 7 N3 5.4580 -2.2580 -0.3110 N.pl3 1 UNK -0.2019 8 C3 4.8620 -3.5280 -0.5860 C.3 1 UNK 0.1387 9 H 1.6190 -0.0720 -0.1340 H 1 UNK 0.1049 @BOND 1 1 6 ar 2 1 2 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 8 1 @MOLECULE FDBF03035_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.3680 -1.1970 -0.2380 N.ar 1 UNK -0.1901 2 C 2.7160 -0.0370 -0.0600 C.ar 1 UNK 0.2028 3 N1 3.2650 1.1600 0.1980 N.ar 1 UNK -0.2018 4 C1 4.6060 1.1260 0.2720 C.ar 1 UNK 0.2028 5 N2 5.3890 0.0460 0.1180 N.ar 1 UNK -0.1901 6 C2 4.7020 -1.0790 -0.1350 C.ar 1 UNK 0.2391 7 N3 5.4580 -2.2580 -0.3110 N.pl3 1 UNK -0.2084 8 C3 4.8620 -3.5280 -0.5860 C.3 1 UNK 0.0898 9 H 5.6580 -4.2820 -0.6760 H 1 UNK 0.0558 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF03037_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5520 3.5790 0.7270 C.3 1 UNK 0.1414 2 C1 5.5430 4.6680 0.9850 C.2 1 UNK -0.0029 3 C2 5.5660 5.4070 2.1000 C.2 1 UNK -0.0031 4 N 3.3680 -1.1970 -0.2380 N.ar 1 UNK -0.2131 5 C3 2.7160 -0.0370 -0.0600 C.ar 1 UNK 0.1221 6 N1 3.2650 1.1600 0.1980 N.ar 1 UNK -0.2016 7 C4 4.6060 1.1260 0.2720 C.ar 1 UNK 0.2391 8 N2 5.3890 0.0460 0.1180 N.ar 1 UNK -0.1901 9 C5 4.7020 -1.0790 -0.1350 C.ar 1 UNK 0.2022 10 N3 5.2570 2.3490 0.5400 N.pl3 1 UNK -0.1990 11 H 1.6190 -0.0720 -0.1340 H 1 UNK 0.1049 @BOND 1 1 10 1 2 1 2 1 3 2 3 2 4 4 9 ar 5 4 5 ar 6 5 11 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar @MOLECULE FDBF03038_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3060 -1.0870 -2.0290 O.2 1 UNK -0.2729 2 C 1.2680 -0.4250 -0.9900 C.2 1 UNK 0.2471 3 N 2.0110 0.7460 -0.8440 N.am 1 UNK -0.1448 4 C1 2.1040 1.5900 0.2570 C.2 1 UNK 0.2479 5 O1 2.7580 2.6330 0.2460 O.2 1 UNK -0.2729 6 C2 1.3050 1.1770 1.4660 C.3 1 UNK 0.0878 7 C3 1.0590 -0.3240 1.4860 C.3 1 UNK 0.0184 8 C4 0.3580 -0.7970 0.1920 C.3 1 UNK 0.0716 9 C5 -1.0620 -0.2210 0.0560 C.ar 1 UNK -0.0182 10 C6 -1.3910 0.5450 -1.0580 C.ar 1 UNK -0.0041 11 C7 -2.6780 1.0680 -1.1810 C.ar 1 UNK -0.0003 12 C8 -3.6290 0.8230 -0.1910 C.ar 1 UNK -0.0000 13 C9 -3.2920 0.0540 0.9230 C.ar 1 UNK -0.0003 14 C10 -2.0050 -0.4690 1.0470 C.ar 1 UNK -0.0041 15 H 0.2890 -1.8950 0.2160 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 am 5 4 5 2 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 15 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03039_H_1 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7150 -1.3950 -0.2660 N.3 1 UNK -0.2469 2 C 0.3910 1.9280 -0.4080 C.3 1 UNK 0.0014 3 C1 0.0090 0.4280 -0.5930 C.3 1 UNK 0.0171 4 C2 1.0210 -0.2770 0.3580 C.3 1 UNK 0.0684 5 C3 1.9430 0.8840 0.8080 C.3 1 UNK 0.0157 6 C4 0.9100 1.9890 1.0330 C.3 1 UNK 0.0014 7 C5 2.7540 1.4670 -0.3630 C.3 1 UNK 0.0014 8 C6 1.6890 2.1920 -1.1970 C.3 1 UNK 0.0001 9 H 2.4240 -1.8580 0.4360 H 1 UNK 0.1413 @BOND 1 1 4 1 2 1 9 1 3 2 8 1 4 2 3 1 5 2 6 1 6 3 4 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 8 1 @MOLECULE FDBF03039_H_2 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7150 -1.3950 -0.2660 N.3 1 UNK -0.1332 2 C 0.3910 1.9280 -0.4080 C.3 1 UNK -0.0025 3 C1 0.0090 0.4280 -0.5930 C.3 1 UNK -0.0047 4 C2 1.0210 -0.2770 0.3580 C.3 1 UNK 0.0878 5 C3 1.9430 0.8840 0.8080 C.3 1 UNK 0.0173 6 C4 0.9100 1.9890 1.0330 C.3 1 UNK 0.0012 7 C5 2.7540 1.4670 -0.3630 C.3 1 UNK 0.0014 8 C6 1.6890 2.1920 -1.1970 C.3 1 UNK -0.0002 9 H -1.0300 0.1400 -0.3740 H 1 UNK 0.0330 @BOND 1 1 4 1 2 2 8 1 3 2 3 1 4 2 6 1 5 3 9 1 6 3 4 1 7 4 5 1 8 5 7 1 9 5 6 1 10 7 8 1 @MOLECULE FDBF03039_H_3 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 13.3290 -2.2950 1.1980 N.3 1 UNK -0.2455 2 C 11.7480 -0.4560 1.3540 C.3 1 UNK 0.0171 3 C1 10.5780 -1.2370 1.0300 C.3 1 UNK 0.0014 4 C2 9.5090 -1.1860 2.0820 C.3 1 UNK 0.0000 5 C3 10.0750 -1.2110 3.5360 C.3 1 UNK 0.0000 6 C4 10.2860 0.1560 3.2080 C.3 1 UNK 0.0000 7 C5 11.5760 0.4170 2.3520 C.3 1 UNK 0.0014 8 C6 13.0420 -0.8510 0.7600 C.3 1 UNK 0.0841 9 H 13.6870 -2.3970 2.2330 H 1 UNK 0.1413 @BOND 1 1 8 1 2 1 9 1 3 2 8 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 6 1 8 4 5 1 9 5 6 1 10 6 7 1 @MOLECULE FDBF03040_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7150 -1.3950 -0.2660 N.3 1 UNK -0.2198 2 C 0.3910 1.9280 -0.4080 C.3 1 UNK -0.0025 3 C1 0.0090 0.4280 -0.5930 C.3 1 UNK -0.0063 4 C2 1.0210 -0.2770 0.3580 C.3 1 UNK 0.0688 5 C3 1.9430 0.8840 0.8080 C.3 1 UNK 0.0157 6 C4 0.9100 1.9890 1.0330 C.3 1 UNK 0.0011 7 C5 2.7540 1.4670 -0.3630 C.3 1 UNK 0.0014 8 C6 1.6890 2.1920 -1.1970 C.3 1 UNK -0.0002 9 C7 2.6540 -2.0080 0.6640 C.3 1 UNK 0.0887 10 C8 3.3550 -3.1970 0.0400 C.3 1 UNK 0.0203 11 H -1.0300 0.1400 -0.3740 H 1 UNK 0.0329 @BOND 1 1 4 1 2 1 9 1 3 2 8 1 4 2 3 1 5 2 6 1 6 3 11 1 7 3 4 1 8 4 5 1 9 5 7 1 10 5 6 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF03040_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 13.3290 -2.2950 1.1980 N.3 1 UNK -0.2184 2 C 13.8220 -2.4360 2.6200 C.3 1 UNK 0.0842 3 C1 14.0530 -3.9190 3.0320 C.3 1 UNK -0.0075 4 C2 11.7480 -0.4560 1.3540 C.3 1 UNK 0.0174 5 C3 10.5780 -1.2370 1.0300 C.3 1 UNK 0.0014 6 C4 9.5090 -1.1860 2.0820 C.3 1 UNK 0.0000 7 C5 10.0750 -1.2110 3.5360 C.3 1 UNK 0.0000 8 C6 10.2860 0.1560 3.2080 C.3 1 UNK 0.0000 9 C7 11.5760 0.4170 2.3520 C.3 1 UNK 0.0014 10 C8 13.0420 -0.8510 0.7600 C.3 1 UNK 0.0886 11 H 13.1460 -4.4510 3.3540 H 1 UNK 0.0327 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 11 1 5 4 10 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 8 1 10 6 7 1 11 7 8 1 12 8 9 1 @MOLECULE FDBF03041_H_1 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7150 -1.3950 -0.2660 N.3 1 UNK -0.2465 2 C 0.3910 1.9280 -0.4080 C.3 1 UNK 0.0054 3 C1 0.0090 0.4280 -0.5930 C.3 1 UNK 0.0380 4 C2 1.0210 -0.2770 0.3580 C.3 1 UNK 0.0724 5 C3 1.9430 0.8840 0.8080 C.3 1 UNK 0.0161 6 C4 0.9100 1.9890 1.0330 C.3 1 UNK 0.0018 7 C5 2.7540 1.4670 -0.3630 C.3 1 UNK 0.0014 8 C6 1.6890 2.1920 -1.1970 C.3 1 UNK 0.0004 9 C7 -1.4250 0.0300 -0.2900 C.ar 1 UNK -0.0212 10 C8 -2.0100 -1.0340 -0.9740 C.ar 1 UNK -0.0042 11 C9 -3.3270 -1.4000 -0.6960 C.ar 1 UNK -0.0003 12 C10 -4.0570 -0.7010 0.2660 C.ar 1 UNK -0.0000 13 C11 -3.4690 0.3640 0.9490 C.ar 1 UNK -0.0003 14 C12 -2.1520 0.7300 0.6710 C.ar 1 UNK -0.0042 15 H 2.4240 -1.8580 0.4360 H 1 UNK 0.1413 @BOND 1 1 4 1 2 1 15 1 3 2 8 1 4 2 3 1 5 2 6 1 6 3 9 1 7 3 4 1 8 4 5 1 9 5 7 1 10 5 6 1 11 7 8 1 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF03043_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0180 0.4430 -0.0750 C.ar 1 UNK -0.0125 2 C1 -5.7270 0.8210 1.0620 C.ar 1 UNK -0.0038 3 C2 -6.9830 1.4140 0.9310 C.ar 1 UNK -0.0003 4 C3 -7.5250 1.6280 -0.3360 C.ar 1 UNK -0.0000 5 C4 -6.8110 1.2480 -1.4730 C.ar 1 UNK -0.0003 6 C5 -5.5560 0.6540 -1.3420 C.ar 1 UNK -0.0038 7 N -0.8070 0.0270 0.9870 N.3 1 UNK -0.2974 8 C6 -1.7270 -0.8910 1.6640 C.3 1 UNK 0.0694 9 C7 -3.1750 -0.4060 1.5370 C.3 1 UNK 0.0319 10 C8 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.1152 11 C9 -2.5580 0.6330 -0.6610 C.3 1 UNK 0.0319 12 C10 -1.1280 0.1260 -0.4400 C.3 1 UNK 0.0694 13 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.2453 14 C11 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.3676 15 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.2453 16 H 0.2350 -0.2970 1.1260 H 1 UNK 0.1232 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 7 16 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 14 1 15 11 12 1 16 13 14 ar 17 14 15 ar @MOLECULE FDBF03045_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5780 -0.4040 1.1720 C.3 1 UNK 0.0459 2 N -0.8070 0.0270 0.9870 N.3 1 UNK -0.2766 3 C1 -1.7270 -0.8910 1.6640 C.3 1 UNK 0.0724 4 C2 -3.1750 -0.4060 1.5370 C.3 1 UNK 0.0286 5 C3 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.1062 6 C4 -2.5580 0.6330 -0.6610 C.3 1 UNK 0.0286 7 C5 -1.1280 0.1260 -0.4400 C.3 1 UNK 0.0724 8 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.2457 9 C6 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.3644 10 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.2457 11 H 1.2610 0.3060 0.6840 H 1 UNK 0.0495 @BOND 1 1 11 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 7 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03045_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5780 -0.4040 1.1720 C.3 1 UNK 0.0896 2 N -0.8070 0.0270 0.9870 N.3 1 UNK -0.2715 3 C1 -1.7270 -0.8910 1.6640 C.3 1 UNK 0.0724 4 C2 -3.1750 -0.4060 1.5370 C.3 1 UNK 0.0241 5 C3 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.0779 6 C4 -2.5580 0.6330 -0.6610 C.3 1 UNK 0.0241 7 C5 -1.1280 0.1260 -0.4400 C.3 1 UNK 0.0724 8 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.2460 9 C6 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.3603 10 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.2460 11 H -4.6240 0.2560 -0.0340 H 1 UNK 0.0428 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 9 1 8 5 11 1 9 6 7 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03045_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5340 0.5900 0.4900 C.3 1 UNK -0.0090 2 C1 0.5780 -0.4040 1.1720 C.3 1 UNK 0.0675 3 N -0.8070 0.0270 0.9870 N.3 1 UNK -0.2730 4 C2 -1.7270 -0.8910 1.6640 C.3 1 UNK 0.0726 5 C3 -3.1750 -0.4060 1.5370 C.3 1 UNK 0.0286 6 C4 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.1062 7 C5 -2.5580 0.6330 -0.6610 C.3 1 UNK 0.0286 8 C6 -1.1280 0.1260 -0.4400 C.3 1 UNK 0.0726 9 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.2457 10 C7 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.3644 11 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.2457 12 H 2.6040 0.3480 0.5780 H 1 UNK 0.0327 @BOND 1 1 12 1 2 1 2 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 10 1 10 7 8 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03045_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5340 0.5900 0.4900 C.3 1 UNK 0.0188 2 C1 0.5780 -0.4040 1.1720 C.3 1 UNK 0.0721 3 N -0.8070 0.0270 0.9870 N.3 1 UNK -0.2727 4 C2 -1.7270 -0.8910 1.6640 C.3 1 UNK 0.0723 5 C3 -3.1750 -0.4060 1.5370 C.3 1 UNK 0.0241 6 C4 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.0779 7 C5 -2.5580 0.6330 -0.6610 C.3 1 UNK 0.0241 8 C6 -1.1280 0.1260 -0.4400 C.3 1 UNK 0.0723 9 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.2460 10 C7 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.3603 11 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.2460 12 H -4.6240 0.2560 -0.0340 H 1 UNK 0.0428 @BOND 1 1 2 1 2 2 3 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 10 1 9 6 12 1 10 7 8 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03046_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0180 0.4430 -0.0750 C.ar 1 UNK -0.0125 2 C1 -5.7270 0.8210 1.0620 C.ar 1 UNK -0.0038 3 C2 -6.9830 1.4140 0.9310 C.ar 1 UNK -0.0003 4 C3 -7.5250 1.6280 -0.3360 C.ar 1 UNK -0.0000 5 C4 -6.8110 1.2480 -1.4730 C.ar 1 UNK -0.0003 6 C5 -5.5560 0.6540 -1.3420 C.ar 1 UNK -0.0038 7 C6 0.5780 -0.4040 1.1720 C.3 1 UNK 0.0459 8 N -0.8070 0.0270 0.9870 N.3 1 UNK -0.2766 9 C7 -1.7270 -0.8910 1.6640 C.3 1 UNK 0.0727 10 C8 -3.1750 -0.4060 1.5370 C.3 1 UNK 0.0322 11 C9 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.1152 12 C10 -2.5580 0.6330 -0.6610 C.3 1 UNK 0.0322 13 C11 -1.1280 0.1260 -0.4400 C.3 1 UNK 0.0727 14 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.2453 15 C12 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.3676 16 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.2453 17 H 1.2610 0.3060 0.6840 H 1 UNK 0.0495 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 17 1 9 7 8 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 15 1 16 12 13 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF03046_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5340 0.5900 0.4900 C.3 1 UNK -0.0090 2 C1 -5.0180 0.4430 -0.0750 C.ar 1 UNK -0.0125 3 C2 -5.7270 0.8210 1.0620 C.ar 1 UNK -0.0038 4 C3 -6.9830 1.4140 0.9310 C.ar 1 UNK -0.0003 5 C4 -7.5250 1.6280 -0.3360 C.ar 1 UNK -0.0000 6 C5 -6.8110 1.2480 -1.4730 C.ar 1 UNK -0.0003 7 C6 -5.5560 0.6540 -1.3420 C.ar 1 UNK -0.0038 8 C7 0.5780 -0.4040 1.1720 C.3 1 UNK 0.0675 9 N -0.8070 0.0270 0.9870 N.3 1 UNK -0.2729 10 C8 -1.7270 -0.8910 1.6640 C.3 1 UNK 0.0730 11 C9 -3.1750 -0.4060 1.5370 C.3 1 UNK 0.0322 12 C10 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.1152 13 C11 -2.5580 0.6330 -0.6610 C.3 1 UNK 0.0322 14 C12 -1.1280 0.1260 -0.4400 C.3 1 UNK 0.0730 15 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.2453 16 C13 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.3676 17 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.2453 18 H 2.6040 0.3480 0.5780 H 1 UNK 0.0327 @BOND 1 1 18 1 2 1 8 1 3 2 7 ar 4 2 12 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 16 1 17 13 14 1 18 15 16 ar 19 16 17 ar @MOLECULE FDBF03047_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8070 0.0270 0.9870 N.3 1 UNK -0.2974 2 C -1.7270 -0.8910 1.6640 C.3 1 UNK 0.0691 3 C1 -3.1750 -0.4060 1.5370 C.3 1 UNK 0.0284 4 C2 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.1062 5 C3 -2.5580 0.6330 -0.6610 C.3 1 UNK 0.0284 6 C4 -1.1280 0.1260 -0.4400 C.3 1 UNK 0.0691 7 H 0.2350 -0.2970 1.1260 H 1 UNK 0.1232 8 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.2457 9 C5 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.3644 10 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.2457 @BOND 1 1 6 1 2 1 7 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 8 9 ar 10 9 10 ar @MOLECULE FDBF03047_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8070 0.0270 0.9870 N.3 1 UNK -0.2180 2 C -1.7270 -0.8910 1.6640 C.3 1 UNK 0.0889 3 C1 -3.1750 -0.4060 1.5370 C.3 1 UNK 0.0256 4 C2 -3.6340 -0.2120 0.0690 C.3 1 UNK 0.0780 5 C3 -2.5580 0.6330 -0.6610 C.3 1 UNK 0.0256 6 C4 -1.1280 0.1260 -0.4400 C.3 1 UNK 0.0889 7 H -4.6240 0.2560 -0.0340 H 1 UNK 0.0428 8 O -4.6550 -2.3430 0.0450 O.co2 1 UNK -0.2460 9 C5 -3.7160 -1.5840 -0.5700 C.2 1 UNK 0.3603 10 O1 -3.0340 -1.9620 -1.5110 O.co2 1 UNK -0.2460 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 4 7 1 8 5 6 1 9 8 9 ar 10 9 10 ar @MOLECULE FDBF03048_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1340 0.2870 0.6080 C.3 1 UNK 0.1238 2 N 6.1870 -0.1180 -0.9860 N.1 1 UNK -0.1958 3 C1 5.2810 0.0600 -0.2840 C.1 1 UNK 0.0747 4 C2 2.8050 0.0500 -0.1010 C.3 1 UNK 0.1003 5 N1 1.6880 0.2870 0.7980 N.3 1 UNK -0.2443 6 H 0.7320 0.1160 0.2820 H 1 UNK 0.1414 @BOND 1 1 3 1 2 1 4 1 3 2 3 3 4 4 5 1 5 5 6 1 @MOLECULE FDBF03049_H_1 21 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5130 1.0870 1.3330 O.3 1 UNK -0.4772 2 C 0.2140 1.7240 1.0660 C.3 1 UNK 0.1995 3 C1 -0.7730 0.5980 0.7060 C.3 1 UNK 0.0633 4 C2 -1.9310 0.9160 -0.2420 C.3 1 UNK 0.0224 5 C3 -2.5110 -0.4480 -0.7270 C.3 1 UNK 0.0623 6 N -3.1300 -1.0880 0.4600 N.3 1 UNK -0.2724 7 C4 -2.2010 -1.3510 1.5650 C.3 1 UNK 0.0725 8 C5 -1.3590 -0.1180 1.9460 C.3 1 UNK 0.0251 9 C6 -3.9250 -2.2680 0.1380 C.3 1 UNK 0.0896 10 C7 -1.4470 -1.3270 -1.4740 C.3 1 UNK 0.0421 11 C8 -0.0560 -1.2540 -0.9040 C.ar 1 UNK -0.0218 12 C9 0.2150 -0.3020 0.0590 C.ar 1 UNK 0.0102 13 C10 1.4860 -0.0310 0.5280 C.ar 1 UNK 0.1265 14 C11 2.5600 -0.7880 0.1200 C.ar 1 UNK -0.0113 15 C12 2.3150 -1.8020 -0.8190 C.ar 1 UNK -0.0057 16 C13 1.0220 -2.0220 -1.3430 C.ar 1 UNK -0.0050 17 C14 -1.5480 1.8870 -1.3600 C.3 1 UNK 0.0045 18 C15 -0.9100 3.1470 -0.7610 C.3 1 UNK 0.0367 19 C16 0.3830 2.8380 -0.0010 C.3 1 UNK 0.1919 20 O1 1.4080 2.5390 -0.9500 O.3 1 UNK -0.2193 21 H 3.5780 -0.5920 0.4870 H 1 UNK 0.0660 @BOND 1 1 13 1 2 1 2 1 3 2 19 1 4 2 3 1 5 3 4 1 6 3 12 1 7 3 8 1 8 4 17 1 9 4 5 1 10 5 10 1 11 5 6 1 12 6 9 1 13 6 7 1 14 7 8 1 15 10 11 1 16 11 16 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 14 21 1 22 15 16 ar 23 17 18 1 24 18 19 1 25 19 20 1 @MOLECULE FDBF03050_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.6770 -1.5660 0.4160 Cl 1 UNK -0.0823 2 C 3.3370 -0.6680 -0.1860 C.ar 1 UNK 0.0576 3 C1 2.1870 -0.5250 0.5920 C.ar 1 UNK 0.0117 4 C2 1.0690 0.1950 0.1230 C.ar 1 UNK 0.0288 5 C3 -0.2740 0.1500 0.8930 C.3 1 UNK 0.1429 6 O -0.0880 -0.5970 2.1300 O.3 1 UNK -0.3428 7 C4 -0.6080 0.2160 3.1850 C.3 1 UNK 0.1609 8 C5 -0.4260 1.6270 2.6910 C.3 1 UNK 0.1067 9 N -0.7860 1.4840 1.2840 N.3 1 UNK -0.2430 10 C6 -0.3690 2.6370 0.5080 C.3 1 UNK 0.1623 11 C7 -0.7100 2.4310 -0.9500 C.2 1 UNK 0.2620 12 O1 -1.6720 3.0020 -1.4660 O.2 1 UNK -0.2715 13 N1 0.1680 1.6510 -1.6750 N.am 1 UNK -0.1782 14 C8 1.1760 0.8200 -1.1410 C.ar 1 UNK 0.0726 15 C9 2.3120 0.6210 -1.9400 C.ar 1 UNK 0.0173 16 C10 3.3920 -0.1130 -1.4590 C.ar 1 UNK 0.0127 17 H -1.0200 -0.4510 0.3520 H 1 UNK 0.0824 @BOND 1 1 2 1 2 2 16 ar 3 2 3 ar 4 3 4 ar 5 4 14 ar 6 4 5 1 7 5 17 1 8 5 9 1 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 13 am 16 11 12 2 17 13 14 1 18 14 15 ar 19 15 16 ar @MOLECULE FDBF03050_H_2 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.4450 2.7940 -0.3810 Cl 1 UNK -0.0823 2 C 3.4640 1.3990 -0.1460 C.ar 1 UNK 0.0576 3 C1 2.0840 1.5320 0.0090 C.ar 1 UNK 0.0131 4 C2 1.2460 0.4090 0.1940 C.ar 1 UNK 0.0426 5 C3 -0.2990 0.5920 0.1860 C.3 1 UNK 0.1990 6 O -0.5840 2.0070 0.0210 O.2 1 UNK -0.4693 7 C4 -1.8750 2.3980 0.2970 C.2 1 UNK 0.1227 8 C5 -2.6810 1.7320 1.1310 C.2 1 UNK 0.0904 9 C6 -2.1420 0.5890 1.8970 C.2 1 UNK 0.2546 10 O1 -2.7900 0.1460 2.8430 O.2 1 UNK -0.2697 11 N -0.8900 0.1410 1.4770 N.am 1 UNK -0.2382 12 C7 -0.1920 -0.8550 2.2800 C.3 1 UNK 0.1823 13 C8 0.0330 -2.1000 1.4540 C.2 1 UNK 0.2498 14 O2 -0.6960 -3.0800 1.6250 O.2 1 UNK -0.2727 15 N1 1.1010 -2.0610 0.5520 N.am 1 UNK -0.2556 16 C9 1.8550 -0.8720 0.2710 C.ar 1 UNK 0.0545 17 C10 3.2460 -0.9850 0.0730 C.ar 1 UNK 0.0156 18 C11 4.0420 0.1400 -0.1290 C.ar 1 UNK 0.0127 19 C12 1.5200 -3.3080 -0.0850 C.3 1 UNK 0.1201 20 C13 -2.3000 3.6350 -0.4260 C.3 1 UNK 0.0721 21 H -0.7230 0.1040 -0.7040 H 1 UNK 0.1009 @BOND 1 1 2 1 2 2 18 ar 3 2 3 ar 4 3 4 ar 5 4 5 1 6 4 16 ar 7 5 21 1 8 5 6 1 9 5 11 1 10 6 7 1 11 7 20 1 12 7 8 2 13 8 9 1 14 9 11 am 15 9 10 2 16 11 12 1 17 12 13 1 18 13 15 am 19 13 14 2 20 15 19 1 21 15 16 1 22 16 17 ar 23 17 18 ar @MOLECULE FDBF03051_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 Br -0.7570 -4.4570 0.8210 Br 1 UNK -0.0490 2 C -1.2280 -2.6950 0.3250 C.ar 1 UNK 0.0347 3 C1 -0.3700 -1.6350 0.6130 C.ar 1 UNK 0.0089 4 C2 -0.7060 -0.3230 0.2400 C.ar 1 UNK 0.0252 5 C3 -1.9440 -0.0740 -0.3750 C.ar 1 UNK 0.0743 6 N -2.4200 1.2080 -0.7200 N.am 1 UNK -0.1775 7 C4 -2.0670 2.4060 -0.1370 C.2 1 UNK 0.2703 8 O -2.4400 3.4940 -0.5800 O.2 1 UNK -0.2708 9 C5 -1.2700 2.3180 1.1370 C.3 1 UNK 0.2112 10 N1 0.0860 1.9500 0.7940 N.2 1 UNK -0.2688 11 C6 0.3280 0.7440 0.4070 C.2 1 UNK 0.0332 12 C7 -2.7750 -1.1560 -0.7030 C.ar 1 UNK 0.0171 13 C8 -2.4220 -2.4580 -0.3480 C.ar 1 UNK 0.0080 14 H 1.3730 0.5070 0.1620 H 1 UNK 0.0832 @BOND 1 1 2 1 2 2 13 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 11 1 7 5 6 1 8 5 12 ar 9 6 7 am 10 7 8 2 11 7 9 1 12 9 10 1 13 10 11 2 14 11 14 1 15 12 13 ar @MOLECULE FDBF03052_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.6490 1.8390 0.5710 Cl 1 UNK -0.1018 2 C -5.0290 0.2010 0.3090 C.3 1 UNK 0.1374 3 Cl1 -6.1220 -0.7380 -0.7210 Cl 1 UNK -0.1018 4 H -4.0600 0.2800 -0.2050 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 @MOLECULE FDBF03052_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.7450 -8.4830 -0.0810 C.3 1 UNK 0.1805 2 Cl 11.1500 -8.1910 1.6160 Cl 1 UNK -0.0870 3 Cl1 9.6750 -7.1860 -0.6210 Cl 1 UNK -0.0870 4 Cl2 9.8800 -10.0160 -0.2520 Cl 1 UNK -0.0870 5 H 11.6460 -8.4630 -0.7110 H 1 UNK 0.0806 @BOND 1 1 5 1 2 1 3 1 3 1 4 1 4 1 2 1 @MOLECULE FDBF03053_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.7390 -1.3010 0.2360 O.3 1 UNK -0.4473 2 C -2.7900 -2.1670 0.3430 C.2 1 UNK 0.5486 3 O1 -2.8300 -2.6330 1.6230 O.co2 1 UNK -0.2001 4 O2 -3.5620 -2.4690 -0.5570 O.co2 1 UNK -0.2001 5 H -1.5920 -0.8470 -0.7550 H 1 UNK 0.2988 @BOND 1 1 5 1 2 1 2 1 3 2 4 ar 4 2 3 ar @MOLECULE FDBF03053_H_3 3 2 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2380 0.8840 -1.6410 O.3 1 UNK -0.3794 2 H -2.3510 0.6160 -0.5800 H 1 UNK 0.2105 3 C -1.4150 2.0440 -1.9250 C.3 1 UNK 0.1689 @BOND 1 1 3 1 2 1 2 1 @MOLECULE FDBF03053_H_4 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3040 -8.0430 -0.5200 C.2 1 UNK 0.3290 2 N 2.4380 -7.7210 0.0060 N.2 1 UNK -0.2587 3 O 0.4350 -8.9090 0.0310 O.2 1 UNK -0.2605 4 H 2.7540 -7.9760 1.0290 H 1 UNK 0.1902 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 @MOLECULE FDBF03054_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0090 -1.0150 -2.3870 O.2 1 UNK -0.2777 2 C -0.6730 -0.8560 -1.2170 C.2 1 UNK 0.2199 3 N -1.4930 -1.0780 -0.1200 N.am 1 UNK -0.2002 4 O1 -3.7940 -3.7240 -0.6450 O.2 1 UNK -0.2863 5 C1 -2.8070 -3.0380 -0.3950 C.2 1 UNK 0.2309 6 C2 -2.8570 -1.5280 -0.2500 C.3 1 UNK 0.1866 7 H 0.3540 -0.5320 -0.9930 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 6 1 5 4 5 2 6 5 6 1 @MOLECULE FDBF03054_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0090 -1.0150 -2.3870 O.2 1 UNK -0.2633 2 C -0.6730 -0.8560 -1.2170 C.2 1 UNK 0.3202 3 N -1.4930 -1.0780 -0.1200 N.am 1 UNK -0.1958 4 O1 -3.7940 -3.7240 -0.6450 O.2 1 UNK -0.2868 5 C1 -2.8070 -3.0380 -0.3950 C.2 1 UNK 0.2244 6 C2 -2.8570 -1.5280 -0.2500 C.3 1 UNK 0.1387 7 H -3.4990 -1.2230 0.5900 H 1 UNK 0.0626 @BOND 1 1 2 2 2 2 3 am 3 3 6 1 4 4 5 2 5 5 6 1 6 6 7 1 @MOLECULE FDBF03055_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7090 -1.5940 0.3550 O.3 1 UNK -0.3575 2 C 0.3670 -0.4380 -0.4220 C.3 1 UNK 0.1084 3 C1 1.2920 0.7620 -0.0620 C.3 1 UNK 0.0809 4 N 2.7110 0.3550 -0.2280 N.3 1 UNK -0.2687 5 C2 2.9910 -0.8590 0.5570 C.3 1 UNK 0.1046 6 C3 2.0600 -1.9820 0.1350 C.3 1 UNK 0.1590 7 C4 3.6540 1.4070 0.1600 C.3 1 UNK 0.0897 8 C5 0.9500 1.9740 -0.9460 C.3 1 UNK 0.0196 9 H -0.7010 -0.2480 -0.2340 H 1 UNK 0.0642 @BOND 1 1 2 1 2 1 6 1 3 2 9 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 7 1 8 4 5 1 9 5 6 1 @MOLECULE FDBF03056_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9140 1.5210 0.2000 C.3 1 UNK 0.2318 2 C1 2.9820 2.6730 -0.7460 C.2 1 UNK 0.0207 3 C2 3.1400 3.9450 -0.3650 C.2 1 UNK -0.0011 4 O 1.6580 0.8650 0.0350 O.3 1 UNK -0.4713 5 C3 0.7260 -1.2870 -0.4450 C.ar 1 UNK -0.0109 6 C4 1.6310 -0.4810 0.2390 C.ar 1 UNK 0.1312 7 C5 2.5220 -1.0560 1.1460 C.ar 1 UNK 0.0363 8 C6 2.5030 -2.4340 1.3640 C.ar 1 UNK 0.0031 9 C7 1.5930 -3.2360 0.6760 C.ar 1 UNK -0.0004 10 C8 0.7030 -2.6620 -0.2310 C.ar 1 UNK -0.0054 11 H 0.0190 -0.8440 -1.1620 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 6 1 5 5 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03057_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1530 -0.7350 -1.3370 O.3 1 UNK -0.4698 2 O1 -2.0780 0.3010 -3.0560 O.3 1 UNK -0.2237 3 C -2.4690 -0.3600 -1.8490 C.3 1 UNK 0.1742 4 O2 1.6580 0.8650 0.0350 O.3 1 UNK -0.2833 5 C1 -1.4050 -1.3960 -1.4950 C.3 1 UNK 0.2338 6 C2 0.7260 -1.2870 -0.4450 C.ar 1 UNK 0.1773 7 C3 1.6310 -0.4810 0.2390 C.ar 1 UNK 0.2293 8 C4 2.5220 -1.0560 1.1460 C.ar 1 UNK 0.0452 9 C5 2.5030 -2.4340 1.3640 C.ar 1 UNK 0.0035 10 C6 1.5930 -3.2360 0.6760 C.ar 1 UNK 0.0033 11 C7 0.7030 -2.6620 -0.2310 C.ar 1 UNK 0.0402 12 H -2.6100 0.4040 -1.0690 H 1 UNK 0.0700 @BOND 1 1 5 1 2 1 6 1 3 2 3 1 4 3 5 1 5 3 12 1 6 4 7 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03057_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1530 -0.7350 -1.3370 O.3 1 UNK -0.4696 2 O1 -2.0780 0.3010 -3.0560 O.3 1 UNK -0.2162 3 C -2.4690 -0.3600 -1.8490 C.3 1 UNK 0.2292 4 O2 1.6580 0.8650 0.0350 O.3 1 UNK -0.5029 5 C1 -1.4050 -1.3960 -1.4950 C.3 1 UNK 0.2410 6 C2 0.7260 -1.2870 -0.4450 C.ar 1 UNK 0.1721 7 C3 1.6310 -0.4810 0.2390 C.ar 1 UNK 0.1677 8 C4 2.5220 -1.0560 1.1460 C.ar 1 UNK 0.0398 9 C5 2.5030 -2.4340 1.3640 C.ar 1 UNK 0.0033 10 C6 1.5930 -3.2360 0.6760 C.ar 1 UNK 0.0033 11 C7 0.7030 -2.6620 -0.2310 C.ar 1 UNK 0.0400 12 H 2.6270 1.3710 0.1630 H 1 UNK 0.2923 @BOND 1 1 5 1 2 1 6 1 3 2 3 1 4 3 5 1 5 4 12 1 6 4 7 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03058_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9140 1.5210 0.2000 C.3 1 UNK 0.2319 2 C1 2.9820 2.6730 -0.7460 C.2 1 UNK 0.0207 3 C2 3.1400 3.9450 -0.3650 C.2 1 UNK -0.0011 4 O -0.1530 -0.7350 -1.3370 O.3 1 UNK -0.5029 5 O1 1.6580 0.8650 0.0350 O.3 1 UNK -0.4676 6 C3 0.7260 -1.2870 -0.4450 C.ar 1 UNK 0.1678 7 C4 1.6310 -0.4810 0.2390 C.ar 1 UNK 0.1724 8 C5 2.5220 -1.0560 1.1460 C.ar 1 UNK 0.0401 9 C6 2.5030 -2.4340 1.3640 C.ar 1 UNK 0.0033 10 C7 1.5930 -3.2360 0.6760 C.ar 1 UNK 0.0033 11 C8 0.7030 -2.6620 -0.2310 C.ar 1 UNK 0.0398 12 H -1.1200 -1.2460 -1.4590 H 1 UNK 0.2923 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 4 12 1 5 4 6 1 6 5 7 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03059_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1530 -0.7350 -1.3370 O.3 1 UNK -0.4697 2 O1 -2.0780 0.3010 -3.0560 O.3 1 UNK -0.2191 3 C -2.4690 -0.3600 -1.8490 C.3 1 UNK 0.1955 4 O2 1.6580 0.8650 0.0350 O.3 1 UNK -0.5029 5 C1 -2.6650 0.7020 -0.7640 C.3 1 UNK 0.0395 6 C2 -1.4050 -1.3960 -1.4950 C.3 1 UNK 0.2381 7 C3 0.7260 -1.2870 -0.4450 C.ar 1 UNK 0.1721 8 C4 1.6310 -0.4810 0.2390 C.ar 1 UNK 0.1677 9 C5 2.5220 -1.0560 1.1460 C.ar 1 UNK 0.0398 10 C6 2.5030 -2.4340 1.3640 C.ar 1 UNK 0.0033 11 C7 1.5930 -3.2360 0.6760 C.ar 1 UNK 0.0033 12 C8 0.7030 -2.6620 -0.2310 C.ar 1 UNK 0.0400 13 H 2.6270 1.3710 0.1630 H 1 UNK 0.2923 @BOND 1 1 6 1 2 1 7 1 3 2 3 1 4 3 6 1 5 3 5 1 6 4 13 1 7 4 8 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03059_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1530 -0.7350 -1.3370 O.3 1 UNK -0.4695 2 O1 -2.0780 0.3010 -3.0560 O.3 1 UNK -0.2195 3 C -2.4690 -0.3600 -1.8490 C.3 1 UNK 0.1912 4 O2 1.6580 0.8650 0.0350 O.3 1 UNK -0.2833 5 C1 -2.6650 0.7020 -0.7640 C.3 1 UNK 0.0106 6 C2 -1.4050 -1.3960 -1.4950 C.3 1 UNK 0.2378 7 C3 0.7260 -1.2870 -0.4450 C.ar 1 UNK 0.1773 8 C4 1.6310 -0.4810 0.2390 C.ar 1 UNK 0.2293 9 C5 2.5220 -1.0560 1.1460 C.ar 1 UNK 0.0452 10 C6 2.5030 -2.4340 1.3640 C.ar 1 UNK 0.0035 11 C7 1.5930 -3.2360 0.6760 C.ar 1 UNK 0.0033 12 C8 0.7030 -2.6620 -0.2310 C.ar 1 UNK 0.0402 13 H -2.9400 0.2590 0.2040 H 1 UNK 0.0339 @BOND 1 1 6 1 2 1 7 1 3 2 3 1 4 3 6 1 5 3 5 1 6 4 8 1 7 5 13 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03060_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7320 -0.4930 1.0880 N.ar 1 UNK -0.2390 2 C 1.7360 0.6260 0.3480 C.ar 1 UNK 0.1170 3 N1 2.3190 0.8220 -0.8440 N.ar 1 UNK -0.2332 4 C1 2.9720 -0.2540 -1.3320 C.ar 1 UNK 0.1011 5 C2 3.0480 -1.4660 -0.6770 C.ar 1 UNK 0.0354 6 C3 2.4030 -1.5280 0.5420 C.ar 1 UNK 0.0619 7 C4 2.4300 -2.7980 1.3240 C.3 1 UNK 0.0522 8 H 1.1960 1.4870 0.7700 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 @MOLECULE FDBF03060_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8320 1.7070 0.0010 N.ar 1 UNK -0.2284 2 C -0.3400 0.4540 0.0010 C.ar 1 UNK 0.1979 3 N1 -1.0460 -0.6930 0.0000 N.ar 1 UNK -0.2324 4 C1 -2.3860 -0.5370 0.0000 C.ar 1 UNK 0.0396 5 C2 -3.0140 0.6910 0.0000 C.ar 1 UNK 0.0254 6 C3 -2.1790 1.7890 0.0000 C.ar 1 UNK 0.0620 7 C4 -2.7670 3.1600 0.0000 C.3 1 UNK 0.0522 8 H -2.9960 -1.4520 -0.0010 H 1 UNK 0.0837 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 @MOLECULE FDBF03060_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2658 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2736 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1935 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1424 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2354 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0575 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0267 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0516 9 C5 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0738 10 H -4.0820 -1.9430 -0.4860 H 1 UNK 0.0690 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 10 1 @MOLECULE FDBF03060_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2651 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2816 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1933 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1377 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2351 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0655 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0772 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 9 C5 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0398 10 H -2.7480 3.6320 0.5420 H 1 UNK 0.0394 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 9 10 1 @MOLECULE FDBF03060_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2655 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2771 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1973 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1202 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2391 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0610 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0495 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0519 9 C5 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 10 H -2.2300 2.4610 0.7700 H 1 UNK 0.1048 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 9 1 @MOLECULE FDBF03060_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2655 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2774 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1858 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.2013 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2285 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0614 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0450 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 9 C5 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0063 10 H -3.5690 -3.1110 -0.2690 H 1 UNK 0.0363 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 9 7 9 1 10 9 10 1 @MOLECULE FDBF03060_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2651 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2813 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1971 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1202 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2388 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0652 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0772 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 9 H -2.2300 2.4610 0.7700 H 1 UNK 0.1048 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 @MOLECULE FDBF03060_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2658 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2739 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.1860 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.2013 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2288 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0580 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0267 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0517 9 H -4.0820 -1.9430 -0.4860 H 1 UNK 0.0690 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 9 7 9 1 @MOLECULE FDBF03061_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3890 -0.4700 1.4030 N.ar 1 UNK -0.2391 2 C 1.4720 0.6450 0.6620 C.ar 1 UNK 0.1166 3 N1 2.1890 0.8390 -0.4550 N.ar 1 UNK -0.2391 4 C1 2.9020 -0.2340 -0.8570 C.ar 1 UNK 0.0615 5 C2 2.9090 -1.4420 -0.1900 C.ar 1 UNK 0.0295 6 C3 2.1270 -1.5030 0.9450 C.ar 1 UNK 0.0615 7 C4 2.0710 -2.7680 1.7320 C.3 1 UNK 0.0522 8 C5 3.7170 -0.0720 -2.0960 C.3 1 UNK 0.0522 9 H 0.8810 1.5040 1.0120 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 6 7 1 @MOLECULE FDBF03061_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7790 0.3850 0.5280 O.3 1 UNK -0.4784 2 N 2.7910 0.7730 -0.5510 N.ar 1 UNK -0.1988 3 C 2.1370 0.1990 0.4790 C.ar 1 UNK 0.3160 4 N1 2.6820 -0.5400 1.4670 N.ar 1 UNK -0.1988 5 C1 4.0190 -0.7030 1.3890 C.ar 1 UNK 0.0652 6 C2 4.7990 -0.1670 0.3850 C.ar 1 UNK 0.0297 7 C3 4.1240 0.5690 -0.5670 C.ar 1 UNK 0.0652 8 C4 4.8830 1.1870 -1.6940 C.3 1 UNK 0.0523 9 C5 4.6590 -1.5180 2.4630 C.3 1 UNK 0.0523 10 H 0.2590 0.5100 -0.4330 H 1 UNK 0.2953 @BOND 1 1 10 1 2 1 3 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 9 1 9 6 7 ar 10 7 8 1 @MOLECULE FDBF03063_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0200 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0253 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1150 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0295 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0022 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0041 7 O 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3536 8 C6 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1740 9 H 6.3910 -12.2050 -0.1730 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 2 1 3 1 9 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 1 8 5 6 1 9 7 8 1 @MOLECULE FDBF03063_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0025 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0292 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1114 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0049 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0018 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0002 7 O 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3539 8 C6 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1740 9 H 10.6220 -14.1190 -0.4790 H 1 UNK 0.0339 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 9 1 8 5 6 1 9 7 8 1 @MOLECULE FDBF03063_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1167 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0002 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0025 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0295 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1148 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0295 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 8 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3607 9 H 11.6710 -15.9780 -0.1450 H 1 UNK 0.0650 @BOND 1 1 8 1 2 1 9 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 8 1 9 6 7 1 @MOLECULE FDBF03063_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1740 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0223 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0017 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0292 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1153 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0292 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0017 8 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3536 9 H 6.3910 -12.2050 -0.1730 H 1 UNK 0.0316 @BOND 1 1 8 1 2 2 7 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 8 1 9 6 7 1 @MOLECULE FDBF03063_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1740 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0002 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0018 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0049 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1114 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0292 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 8 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3539 9 H 10.1490 -12.2780 1.0050 H 1 UNK 0.0339 @BOND 1 1 8 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 8 1 9 6 7 1 @MOLECULE FDBF03065_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.4540 -4.2780 -0.4300 C.3 1 UNK -0.0199 2 C1 11.1120 -2.8850 -0.4170 C.3 1 UNK -0.0015 3 C2 10.0730 -1.8190 -0.8210 C.3 1 UNK 0.0351 4 C3 8.8810 -1.8510 0.1570 C.3 1 UNK 0.1789 5 C4 8.2250 -3.2470 0.1390 C.3 1 UNK 0.1452 6 C5 9.2680 -4.3060 0.5520 C.3 1 UNK 0.0280 7 O 7.9240 -0.8630 -0.2310 O.3 1 UNK -0.2205 8 O1 7.1140 -3.2630 1.0420 O.3 1 UNK -0.3510 9 C6 6.4120 -4.5050 0.9370 C.3 1 UNK 0.1741 10 H 11.1860 -5.0400 -0.1240 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 5 8 1 10 8 9 1 @MOLECULE FDBF03065_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0199 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0280 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1452 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1789 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0351 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0015 7 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.2205 8 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3510 9 C6 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1741 10 H 6.3910 -12.2050 -0.1730 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 2 1 3 1 10 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 8 9 1 @MOLECULE FDBF03065_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0027 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0321 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1420 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1375 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0318 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0026 7 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3820 8 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3511 9 C6 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1741 10 H 11.2730 -15.0910 -0.9420 H 1 UNK 0.2104 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 7 1 8 5 6 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF03069_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1168 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0027 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0321 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1423 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1417 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0321 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0027 8 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3583 9 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3511 10 C7 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1741 11 H 11.6710 -15.9780 -0.1450 H 1 UNK 0.0650 @BOND 1 1 8 1 2 1 11 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 5 8 1 10 6 7 1 11 9 10 1 @MOLECULE FDBF03069_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1741 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0199 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0279 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1420 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1422 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0318 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0016 8 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3511 9 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3511 10 C7 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1741 11 H 6.3910 -12.2050 -0.1730 H 1 UNK 0.0316 @BOND 1 1 8 1 2 2 7 1 3 2 3 1 4 2 11 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 5 8 1 10 6 7 1 11 9 10 1 @MOLECULE FDBF03070_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.7860 -16.2130 0.2100 C.3 1 UNK 0.2140 2 O 11.9730 -17.5800 -0.1650 O.3 1 UNK -0.2176 3 C1 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1775 4 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0223 5 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0017 6 C4 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0292 7 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1153 8 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0292 9 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0017 10 O1 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3535 11 H 6.3910 -12.2050 -0.1730 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 2 1 3 3 10 1 4 4 9 1 5 4 5 1 6 4 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 10 1 11 8 9 1 @MOLECULE FDBF03070_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.7860 -16.2130 0.2100 C.3 1 UNK 0.2140 2 O 11.9730 -17.5800 -0.1650 O.3 1 UNK -0.2176 3 C1 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1775 4 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0002 5 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0018 6 C4 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0049 7 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1114 8 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0292 9 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 10 O1 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3538 11 H 10.1490 -12.2780 1.0050 H 1 UNK 0.0339 @BOND 1 1 3 1 2 1 2 1 3 3 10 1 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 11 1 9 7 8 1 10 7 10 1 11 8 9 1 @MOLECULE FDBF03071_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.7860 -16.2130 0.2100 C.3 1 UNK 0.2140 2 O 11.9730 -17.5800 -0.1650 O.3 1 UNK -0.2176 3 C1 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1775 4 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0002 5 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0018 6 C4 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0049 7 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1114 8 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0292 9 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 10 C8 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0000 11 O1 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3538 12 H 10.1490 -12.2780 1.0050 H 1 UNK 0.0339 @BOND 1 1 3 1 2 1 2 1 3 3 11 1 4 4 9 1 5 4 5 1 6 4 10 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 1 11 7 11 1 12 8 9 1 @MOLECULE FDBF03071_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.7860 -16.2130 0.2100 C.3 1 UNK 0.2140 2 O 11.9730 -17.5800 -0.1650 O.3 1 UNK -0.2176 3 C1 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1775 4 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0041 5 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0022 6 C4 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0295 7 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1153 8 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0295 9 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0022 10 C8 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0264 11 O1 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3535 12 H 5.9310 -10.9660 -0.2040 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 2 1 3 3 11 1 4 4 9 1 5 4 5 1 6 4 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 1 12 10 12 1 @MOLECULE FDBF03075_H_1 22 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3000 -0.8130 0.5470 O.3 1 UNK -0.4369 2 C 0.5490 -1.7850 -0.0610 C.2 1 UNK 0.4048 3 O1 1.0200 -2.8570 -0.4400 O.2 1 UNK -0.2262 4 N -0.8040 -1.4230 -0.1950 N.am 1 UNK -0.2472 5 C1 -1.3780 -0.2270 0.4850 C.3 1 UNK 0.0787 6 C2 -2.9000 -0.1990 0.5260 C.ar 1 UNK -0.0120 7 C3 -3.6560 -0.9150 -0.4160 C.ar 1 UNK -0.0232 8 C4 -2.9480 -1.7510 -1.4420 C.3 1 UNK 0.0477 9 C5 -1.7100 -2.3870 -0.8270 C.3 1 UNK 0.1013 10 C6 -5.0540 -0.8260 -0.4070 C.ar 1 UNK -0.0045 11 C7 -5.7020 -0.0510 0.5530 C.ar 1 UNK -0.0003 12 C8 -4.9600 0.6450 1.5030 C.ar 1 UNK -0.0003 13 C9 -3.5670 0.5740 1.4890 C.ar 1 UNK -0.0033 14 N1 4.5260 -0.4500 -0.8360 N.3 1 UNK -0.2697 15 C10 3.3660 -1.3490 -0.6350 C.3 1 UNK 0.1163 16 C11 2.6890 -1.1070 0.7260 C.3 1 UNK 0.1863 17 C12 3.3790 0.0730 1.4360 C.3 1 UNK 0.0444 18 C13 3.3460 1.2970 0.5040 C.3 1 UNK 0.0210 19 C14 4.0470 0.9490 -0.8190 C.3 1 UNK 0.0723 20 C15 4.8510 -0.3130 1.6410 C.3 1 UNK 0.0210 21 C16 5.4820 -0.6410 0.2780 C.3 1 UNK 0.0723 22 H -0.9760 0.7120 0.0750 H 1 UNK 0.0574 @BOND 1 1 2 1 2 1 16 1 3 2 3 2 4 2 4 am 5 4 9 1 6 4 5 1 7 5 22 1 8 5 6 1 9 6 7 ar 10 6 13 ar 11 7 8 1 12 7 10 ar 13 8 9 1 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 19 1 18 14 15 1 19 14 21 1 20 15 16 1 21 16 17 1 22 17 18 1 23 17 20 1 24 18 19 1 25 20 21 1 @MOLECULE FDBF03076_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8200 1.0770 -0.0850 C.ar 1 UNK -0.0000 2 C1 -0.7080 2.1930 0.7350 C.ar 1 UNK -0.0023 3 C2 -0.1980 3.3830 0.2160 C.ar 1 UNK -0.0003 4 C3 0.1970 3.4480 -1.1210 C.ar 1 UNK -0.0000 5 C4 0.0810 2.3230 -1.9370 C.ar 1 UNK -0.0003 6 C5 -0.4290 1.1330 -1.4170 C.ar 1 UNK -0.0023 7 O 1.3000 -0.8130 0.5470 O.3 1 UNK -0.4661 8 C6 0.5490 -1.7850 -0.0610 C.2 1 UNK 0.4021 9 O1 1.0200 -2.8570 -0.4400 O.2 1 UNK -0.2264 10 N -0.8040 -1.4230 -0.1950 N.am 1 UNK -0.2399 11 C7 -1.3780 -0.2270 0.4850 C.3 1 UNK 0.1233 12 C8 -2.9000 -0.1990 0.5260 C.ar 1 UNK -0.0039 13 C9 -3.6560 -0.9150 -0.4160 C.ar 1 UNK -0.0226 14 C10 -2.9480 -1.7510 -1.4420 C.3 1 UNK 0.0477 15 C11 -1.7100 -2.3870 -0.8270 C.3 1 UNK 0.1020 16 C12 -5.0540 -0.8260 -0.4070 C.ar 1 UNK -0.0045 17 C13 -5.7020 -0.0510 0.5530 C.ar 1 UNK -0.0003 18 C14 -4.9600 0.6450 1.5030 C.ar 1 UNK -0.0003 19 C15 -3.5670 0.5740 1.4890 C.ar 1 UNK -0.0027 20 H 2.3670 -1.0390 0.6840 H 1 UNK 0.2968 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 20 1 10 8 9 2 11 8 10 am 12 10 15 1 13 10 11 1 14 11 12 1 15 12 13 ar 16 12 19 ar 17 13 14 1 18 13 16 ar 19 14 15 1 20 16 17 ar 21 17 18 ar 22 18 19 ar @MOLECULE FDBF03077_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3000 -0.8130 0.5470 O.3 1 UNK -0.4661 2 C 0.5490 -1.7850 -0.0610 C.2 1 UNK 0.4019 3 O1 1.0200 -2.8570 -0.4400 O.2 1 UNK -0.2264 4 N -0.8040 -1.4230 -0.1950 N.am 1 UNK -0.2417 5 C1 -1.3780 -0.2270 0.4850 C.3 1 UNK 0.1231 6 C2 -2.9000 -0.1990 0.5260 C.ar 1 UNK -0.0061 7 C3 -3.6560 -0.9150 -0.4160 C.ar 1 UNK -0.0228 8 C4 -2.9480 -1.7510 -1.4420 C.3 1 UNK 0.0477 9 C5 -1.7100 -2.3870 -0.8270 C.3 1 UNK 0.1017 10 C6 -5.0540 -0.8260 -0.4070 C.ar 1 UNK -0.0045 11 C7 -5.7020 -0.0510 0.5530 C.ar 1 UNK -0.0003 12 C8 -4.9600 0.6450 1.5030 C.ar 1 UNK -0.0003 13 C9 -3.5670 0.5740 1.4890 C.ar 1 UNK -0.0029 14 H 2.3670 -1.0390 0.6840 H 1 UNK 0.2968 @BOND 1 1 2 1 2 1 14 1 3 2 3 2 4 2 4 am 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 13 ar 10 7 8 1 11 7 10 ar 12 8 9 1 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03077_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3000 -0.8130 0.5470 O.co2 1 UNK -0.2223 2 C 0.5490 -1.7850 -0.0610 C.2 1 UNK 0.4472 3 O1 1.0200 -2.8570 -0.4400 O.co2 1 UNK -0.2223 4 N -0.8040 -1.4230 -0.1950 N.am 1 UNK -0.2443 5 C1 -1.3780 -0.2270 0.4850 C.3 1 UNK 0.0788 6 C2 -2.9000 -0.1990 0.5260 C.ar 1 UNK -0.0120 7 C3 -3.6560 -0.9150 -0.4160 C.ar 1 UNK -0.0232 8 C4 -2.9480 -1.7510 -1.4420 C.3 1 UNK 0.0477 9 C5 -1.7100 -2.3870 -0.8270 C.3 1 UNK 0.1014 10 C6 -5.0540 -0.8260 -0.4070 C.ar 1 UNK -0.0045 11 C7 -5.7020 -0.0510 0.5530 C.ar 1 UNK -0.0003 12 C8 -4.9600 0.6450 1.5030 C.ar 1 UNK -0.0003 13 C9 -3.5670 0.5740 1.4890 C.ar 1 UNK -0.0033 14 H -0.9760 0.7120 0.0750 H 1 UNK 0.0574 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 am 4 4 9 1 5 4 5 1 6 5 14 1 7 5 6 1 8 6 7 ar 9 6 13 ar 10 7 8 1 11 7 10 ar 12 8 9 1 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03078_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2450 3.5240 -1.8710 C.3 1 UNK 0.0009 2 C1 2.3060 2.8150 -1.0200 C.3 1 UNK 0.0114 3 C2 2.5990 1.3950 -1.4980 C.3 1 UNK 0.0534 4 S 3.8570 0.6140 -0.4440 S.3 1 UNK -0.1680 5 C3 -0.1510 2.8910 -1.8380 C.3 1 UNK 0.0000 6 H 3.2060 0.3280 0.3950 H 1 UNK 0.1023 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 1 @MOLECULE FDBF03078_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2450 3.5240 -1.8710 C.3 1 UNK -0.0036 2 C1 2.3060 2.8150 -1.0200 C.3 1 UNK 0.0122 3 C2 2.5990 1.3950 -1.4980 C.3 1 UNK 0.0687 4 S 3.8570 0.6140 -0.4440 S.3 1 UNK -0.0821 5 C3 -0.1510 2.8910 -1.8380 C.3 1 UNK -0.0264 6 H -0.5970 2.8940 -0.8330 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF03080_H_1 5 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4120 -1.0560 -0.1870 C.3 1 UNK -0.0264 2 C1 -4.2500 -1.9440 0.9990 C.3 1 UNK -0.0042 3 C2 -3.7820 -3.3520 0.7950 C.3 1 UNK -0.0003 4 C3 -2.8710 -2.3410 1.4270 C.3 1 UNK -0.0003 5 H -3.9000 -0.1000 -0.0030 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 4 1 5 3 4 1 @MOLECULE FDBF03080_H_2 5 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1430 4.7990 -0.3250 C.3 1 UNK -0.0191 2 C1 3.0020 5.9910 0.5760 C.3 1 UNK -0.0042 3 C2 1.8860 5.6190 -0.3570 C.3 1 UNK -0.0042 4 C3 3.0760 3.4440 0.2950 C.3 1 UNK -0.0042 5 H 3.8300 4.8780 -1.1800 H 1 UNK 0.0318 @BOND 1 1 5 1 2 1 3 1 3 1 4 1 4 1 2 1 5 2 3 1 @MOLECULE FDBF03080_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6810 -2.2700 -1.1980 C.3 1 UNK -0.0039 2 C1 -1.6000 -1.8210 -0.2600 C.3 1 UNK -0.0225 3 C2 -2.5100 -2.9490 0.1290 C.3 1 UNK -0.0045 4 C3 -2.2710 -3.0200 -2.4180 C.3 1 UNK -0.0003 5 C4 -3.8870 -1.4150 -1.3870 C.3 1 UNK -0.0003 6 H -1.6850 -0.8620 0.2720 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 5 1 3 1 2 1 4 1 3 1 5 2 3 1 6 2 6 1 @MOLECULE FDBF03080_H_4 5 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3050 1.9840 -0.2690 C.3 1 UNK -0.0003 2 C1 -0.0460 1.1520 0.3580 C.3 1 UNK -0.0225 3 C2 0.9500 1.5480 -0.6890 C.3 1 UNK -0.0042 4 C3 -0.2260 2.4340 -0.3960 C.3 1 UNK -0.0045 5 H -0.7270 0.3110 0.1600 H 1 UNK 0.0316 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 4 1 @MOLECULE FDBF03081_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3670 -0.4190 0.3520 N.2 1 UNK -0.2628 2 C -0.3830 -1.6220 1.1480 C.3 1 UNK 0.0284 3 C1 -1.8100 -1.7250 0.6230 C.3 1 UNK 0.1264 4 N1 -4.4670 -1.1850 -0.3710 N.pl3 1 UNK -0.2259 5 C2 -3.6510 -0.2050 -0.1250 C.2 1 UNK 0.0965 6 C3 -5.8030 -0.9040 -0.8710 C.3 1 UNK 0.1365 7 H -3.9440 0.8420 -0.2870 H 1 UNK 0.1010 @BOND 1 1 5 2 2 1 3 1 3 2 3 1 4 4 6 1 5 4 5 1 6 5 7 1 @MOLECULE FDBF03081_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2670 -2.2020 1.2080 N.2 1 UNK -0.2515 2 C -4.5470 -2.0860 1.3340 C.2 1 UNK 0.2001 3 N1 -5.4040 -2.9330 2.0030 N.pl3 1 UNK -0.1044 4 C1 -1.1340 -3.3440 1.5880 C.3 1 UNK 0.0001 5 C2 -2.6400 -3.3710 1.8260 C.3 1 UNK 0.1226 6 H -0.8770 -3.3500 0.5180 H 1 UNK 0.0333 @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 4 6 1 5 4 5 1 @MOLECULE FDBF03081_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4330 0.4440 -0.4610 N.pl3 1 UNK -0.0650 2 C 3.3980 -0.3560 -0.1170 C.2 1 UNK 0.3868 3 N1 4.5650 -0.0450 0.5430 N.2 1 UNK 0.1916 4 C1 3.2190 -1.8230 -0.4980 C.3 1 UNK 0.1387 5 H 2.4750 1.5200 -0.2360 H 1 UNK 0.3480 @BOND 1 1 5 1 2 1 2 1 3 2 4 1 4 2 3 2 @MOLECULE FDBF03081_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4330 0.4440 -0.4610 N.pl3 1 UNK 0.1990 2 C 3.3980 -0.3560 -0.1170 C.2 1 UNK 0.4496 3 N1 4.5650 -0.0450 0.5430 N.pl3 1 UNK 0.1990 4 C1 3.2190 -1.8230 -0.4980 C.3 1 UNK 0.1077 5 H 2.7850 -2.4190 0.3180 H 1 UNK 0.0447 @BOND 1 1 2 2 2 2 4 1 3 2 3 1 4 4 5 1 @MOLECULE FDBF03082_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.5160 1.9120 -0.6680 O.2 1 UNK -0.2745 2 C 5.9380 0.8510 -0.6140 C.2 1 UNK 0.2311 3 N 4.6220 0.5070 -0.6670 N.am 1 UNK -0.2548 4 C1 4.8010 -0.9220 -0.3400 C.3 1 UNK 0.0924 5 C2 6.3320 -0.6130 -0.3200 C.3 1 UNK 0.1060 6 C3 3.8530 -1.1510 0.8560 C.3 1 UNK 0.0349 7 C4 3.0990 0.1660 0.9340 C.2 1 UNK -0.0456 8 C5 3.6110 1.0520 0.0700 C.2 1 UNK 0.1226 9 C6 3.2370 2.4500 -0.1140 C.2 1 UNK 0.4003 10 O1 3.4420 2.8150 -1.3990 O.co2 1 UNK -0.2392 11 O2 2.8030 3.1750 0.7670 O.co2 1 UNK -0.2392 12 C7 4.5540 -1.5480 2.1440 C.3 1 UNK 0.0058 13 H 2.2590 0.3320 1.6250 H 1 UNK 0.0599 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 6 1 8 6 7 1 9 6 12 1 10 7 8 2 11 7 13 1 12 8 9 1 13 9 10 ar 14 9 11 ar @MOLECULE FDBF03082_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.5160 1.9120 -0.6680 O.2 1 UNK -0.2748 2 C 5.9380 0.8510 -0.6140 C.2 1 UNK 0.2266 3 N 4.6220 0.5070 -0.6670 N.am 1 UNK -0.2549 4 C1 4.8010 -0.9220 -0.3400 C.3 1 UNK 0.0886 5 C2 6.3320 -0.6130 -0.3200 C.3 1 UNK 0.0739 6 C3 3.8530 -1.1510 0.8560 C.3 1 UNK 0.0422 7 C4 3.0990 0.1660 0.9340 C.2 1 UNK -0.0032 8 C5 3.6110 1.0520 0.0700 C.2 1 UNK 0.1301 9 C6 3.2370 2.4500 -0.1140 C.2 1 UNK 0.4009 10 O1 3.4420 2.8150 -1.3990 O.co2 1 UNK -0.2392 11 O2 2.8030 3.1750 0.7670 O.co2 1 UNK -0.2392 12 C7 4.5540 -1.5480 2.1440 C.3 1 UNK 0.0064 13 H 7.0340 -1.0500 -1.0450 H 1 UNK 0.0425 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 6 1 8 5 13 1 9 6 7 1 10 6 12 1 11 7 8 2 12 8 9 1 13 9 10 ar 14 9 11 ar @MOLECULE FDBF03082_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4920 1.5450 1.4400 O.2 1 UNK -0.2745 2 C 2.4150 0.7230 0.5560 C.2 1 UNK 0.2311 3 N 1.6600 0.6470 -0.5770 N.am 1 UNK -0.2548 4 C1 2.0750 -0.7220 -0.9540 C.3 1 UNK 0.0928 5 C2 2.9790 -0.6940 0.3080 C.3 1 UNK 0.1060 6 C3 0.7600 -1.5040 -1.0530 C.3 1 UNK 0.0400 7 C4 -0.2790 -0.4200 -0.9170 C.2 1 UNK -0.0452 8 C5 0.2990 0.7530 -0.6300 C.2 1 UNK 0.1226 9 C6 -0.3510 2.0250 -0.3330 C.2 1 UNK 0.4003 10 O1 0.4370 3.0470 -0.7330 O.co2 1 UNK -0.2392 11 O2 -1.4450 2.1400 0.1990 O.co2 1 UNK -0.2392 12 H -1.3550 -0.6300 -1.0070 H 1 UNK 0.0600 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 3 8 1 6 4 6 1 7 4 5 1 8 6 7 1 9 7 12 1 10 7 8 2 11 8 9 1 12 9 10 ar 13 9 11 ar @MOLECULE FDBF03082_H_4 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4920 1.5450 1.4400 O.2 1 UNK -0.2748 2 C 2.4150 0.7230 0.5560 C.2 1 UNK 0.2266 3 N 1.6600 0.6470 -0.5770 N.am 1 UNK -0.2549 4 C1 2.0750 -0.7220 -0.9540 C.3 1 UNK 0.0889 5 C2 2.9790 -0.6940 0.3080 C.3 1 UNK 0.0739 6 C3 0.7600 -1.5040 -1.0530 C.3 1 UNK 0.0479 7 C4 -0.2790 -0.4200 -0.9170 C.2 1 UNK -0.0028 8 C5 0.2990 0.7530 -0.6300 C.2 1 UNK 0.1301 9 C6 -0.3510 2.0250 -0.3330 C.2 1 UNK 0.4009 10 O1 0.4370 3.0470 -0.7330 O.co2 1 UNK -0.2392 11 O2 -1.4450 2.1400 0.1990 O.co2 1 UNK -0.2392 12 H 4.0680 -0.7330 0.1570 H 1 UNK 0.0425 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 3 8 1 6 4 6 1 7 4 5 1 8 5 12 1 9 6 7 1 10 7 8 2 11 8 9 1 12 9 10 ar 13 9 11 ar @MOLECULE FDBF03083_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.8390 2.2100 0.1210 O.3 1 UNK -0.2866 2 S 3.0070 -1.0820 1.3270 S.O2 1 UNK -0.0120 3 O1 1.9440 -0.2150 1.7990 O.2 1 UNK -0.1721 4 O2 3.4090 -2.2200 2.1310 O.2 1 UNK -0.1721 5 C 4.4410 -0.0970 0.9990 C.ar 1 UNK 0.1022 6 C1 5.6810 -0.7110 0.8120 C.ar 1 UNK 0.0213 7 C2 6.8160 0.0500 0.5190 C.ar 1 UNK 0.0433 8 C3 6.7090 1.4420 0.4110 C.ar 1 UNK 0.1958 9 C4 5.4640 2.0530 0.5980 C.ar 1 UNK 0.0433 10 C5 4.3300 1.2910 0.8860 C.ar 1 UNK 0.0213 11 H 2.7740 -1.4370 0.3130 H 1 UNK 0.2153 @BOND 1 1 8 1 2 2 11 1 3 2 5 1 4 2 3 2 5 2 4 2 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03083_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8370 -1.1760 0.4990 O.3 1 UNK -0.2872 2 C 4.6120 -0.5900 0.3650 C.ar 1 UNK 0.1880 3 C1 4.5160 0.7480 -0.0170 C.ar 1 UNK -0.0055 4 C2 3.2640 1.3470 -0.1540 C.ar 1 UNK 0.0018 5 C3 2.1080 0.6070 0.0920 C.ar 1 UNK 0.0353 6 C4 2.2020 -0.7310 0.4730 C.ar 1 UNK 0.0102 7 C5 3.4550 -1.3300 0.6100 C.ar 1 UNK 0.0419 8 S 0.5070 1.3730 -0.0830 S.3 1 UNK -0.0507 9 H 5.4210 1.3430 -0.2140 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 ar @MOLECULE FDBF03083_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8370 -1.1760 0.4990 O.3 1 UNK -0.2866 2 C 4.6120 -0.5900 0.3650 C.ar 1 UNK 0.1958 3 C1 4.5160 0.7480 -0.0170 C.ar 1 UNK 0.0425 4 C2 3.2640 1.3470 -0.1540 C.ar 1 UNK 0.0092 5 C3 2.1080 0.6070 0.0920 C.ar 1 UNK 0.0217 6 C4 2.2020 -0.7310 0.4730 C.ar 1 UNK 0.0092 7 C5 3.4550 -1.3300 0.6100 C.ar 1 UNK 0.0425 8 S 0.5070 1.3730 -0.0830 S.3 1 UNK -0.1414 9 H 0.2570 1.1820 -1.1370 H 1 UNK 0.1071 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF03083_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.4560 -0.6710 1.3170 O.3 1 UNK -0.2872 2 C -4.5500 -0.0700 0.4930 C.ar 1 UNK 0.1880 3 C1 -3.8400 1.0360 0.8890 C.ar 1 UNK -0.0055 4 C2 -2.9200 1.6660 0.0870 C.ar 1 UNK 0.0018 5 C3 -2.6960 1.1570 -1.1920 C.ar 1 UNK 0.0353 6 C4 -3.3980 0.0340 -1.6280 C.ar 1 UNK 0.0102 7 C5 -4.3250 -0.5800 -0.7860 C.ar 1 UNK 0.0419 8 S -1.5110 1.9410 -2.2680 S.3 1 UNK -0.0507 9 H -4.0070 1.4480 1.8950 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 ar @MOLECULE FDBF03084_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5120 0.6450 0.0000 C.3 1 UNK 0.0255 2 C1 -3.3460 0.3530 1.2610 C.3 1 UNK 0.0048 3 C2 -3.3470 0.3540 -1.2600 C.3 1 UNK 0.0048 4 O -0.0010 1.9780 0.0000 O.3 1 UNK -0.2876 5 C3 0.0000 0.6140 0.0000 C.ar 1 UNK 0.1839 6 C4 -1.2080 -0.0830 -0.0010 C.ar 1 UNK 0.0158 7 C5 -1.2080 -1.4780 0.0000 C.ar 1 UNK -0.0012 8 C6 0.0000 -2.1750 0.0000 C.ar 1 UNK -0.0007 9 C7 1.2080 -1.4780 0.0000 C.ar 1 UNK -0.0052 10 C8 1.2080 -0.0830 0.0010 C.ar 1 UNK -0.0063 11 H 2.1680 0.4530 0.0000 H 1 UNK 0.0662 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 1 @MOLECULE FDBF03084_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7440 1.5560 -0.2840 C.3 1 UNK 0.0220 2 C1 5.3800 3.0160 -0.6930 C.3 1 UNK 0.0045 3 C2 6.7300 1.6930 0.9220 C.3 1 UNK 0.0045 4 C3 6.5860 0.9370 -1.4420 C.3 1 UNK 0.0045 5 O 5.8370 -1.1760 0.4990 O.3 1 UNK -0.2869 6 C4 4.6120 -0.5900 0.3650 C.ar 1 UNK 0.1917 7 C5 4.5160 0.7480 -0.0170 C.ar 1 UNK 0.0155 8 C6 3.2640 1.3470 -0.1540 C.ar 1 UNK -0.0095 9 C7 2.1080 0.6070 0.0920 C.ar 1 UNK -0.0452 10 C8 2.2020 -0.7310 0.4730 C.ar 1 UNK -0.0051 11 C9 3.4550 -1.3300 0.6100 C.ar 1 UNK 0.0411 12 H 1.1210 1.0790 -0.0160 H 1 UNK 0.0630 @BOND 1 1 4 1 2 1 2 1 3 1 7 1 4 1 3 1 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 12 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03084_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7440 1.5560 -0.2840 C.3 1 UNK 0.0220 2 C1 5.3800 3.0160 -0.6930 C.3 1 UNK 0.0045 3 C2 6.7300 1.6930 0.9220 C.3 1 UNK 0.0045 4 C3 6.5860 0.9370 -1.4420 C.3 1 UNK 0.0045 5 O 5.8370 -1.1760 0.4990 O.3 1 UNK -0.2876 6 C4 4.6120 -0.5900 0.3650 C.ar 1 UNK 0.1839 7 C5 4.5160 0.7480 -0.0170 C.ar 1 UNK 0.0155 8 C6 3.2640 1.3470 -0.1540 C.ar 1 UNK -0.0012 9 C7 2.1080 0.6070 0.0920 C.ar 1 UNK -0.0007 10 C8 2.2020 -0.7310 0.4730 C.ar 1 UNK -0.0052 11 C9 3.4550 -1.3300 0.6100 C.ar 1 UNK -0.0063 12 H 3.5150 -2.3860 0.9120 H 1 UNK 0.0662 @BOND 1 1 4 1 2 1 2 1 3 1 7 1 4 1 3 1 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 1 @MOLECULE FDBF03084_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0680 -1.7810 -1.2710 C.3 1 UNK 0.0220 2 C1 -5.4840 -2.8030 -0.1630 C.3 1 UNK 0.0045 3 C2 -6.3940 -1.3750 -1.9830 C.3 1 UNK 0.0045 4 C3 -4.2160 -2.5970 -2.2910 C.3 1 UNK 0.0045 5 O -5.4560 -0.6710 1.3170 O.3 1 UNK -0.2876 6 C4 -4.5500 -0.0700 0.4930 C.ar 1 UNK 0.1839 7 C5 -3.8400 1.0360 0.8890 C.ar 1 UNK -0.0063 8 C6 -2.9200 1.6660 0.0870 C.ar 1 UNK -0.0052 9 C7 -2.6960 1.1570 -1.1920 C.ar 1 UNK -0.0007 10 C8 -3.3980 0.0340 -1.6280 C.ar 1 UNK -0.0012 11 C9 -4.3250 -0.5800 -0.7860 C.ar 1 UNK 0.0155 12 H -4.0070 1.4480 1.8950 H 1 UNK 0.0662 @BOND 1 1 4 1 2 1 3 1 3 1 11 1 4 1 2 1 5 5 6 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03084_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6550 1.2220 0.0110 C.ar 1 UNK 0.0112 2 C1 -1.0430 0.0040 0.3050 C.ar 1 UNK 0.1296 3 C2 -1.6950 -1.1940 0.0090 C.ar 1 UNK 0.0363 4 C3 -2.9580 -1.1730 -0.5820 C.ar 1 UNK 0.0031 5 C4 -3.5700 0.0460 -0.8760 C.ar 1 UNK -0.0001 6 C5 -2.9180 1.2430 -0.5800 C.ar 1 UNK -0.0013 7 C6 -0.9740 2.5140 0.3210 C.3 1 UNK 0.0253 8 C7 -1.7580 3.3610 1.3400 C.3 1 UNK 0.0048 9 C8 -0.6900 3.3460 -0.9440 C.3 1 UNK 0.0048 10 O 0.1920 -0.0170 0.8840 O.3 1 UNK -0.5058 11 H 1.0700 -0.0310 0.2220 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 9 1 10 7 8 1 11 10 11 1 @MOLECULE FDBF03084_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7030 -0.1200 0.1470 C.3 1 UNK 0.0220 2 C1 -6.4600 -0.9840 -0.9150 C.3 1 UNK 0.0045 3 C2 -6.2260 1.3360 -0.0520 C.3 1 UNK 0.0045 4 C3 -6.2150 -0.6210 1.5320 C.3 1 UNK 0.0045 5 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.2869 6 C4 -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1911 7 C5 -4.2130 -0.1740 0.0700 C.ar 1 UNK 0.0161 8 C6 -3.4980 1.0020 -0.1550 C.ar 1 UNK -0.0017 9 C7 -2.1060 0.9690 -0.2290 C.ar 1 UNK -0.0085 10 C8 -1.4280 -0.2400 -0.0780 C.ar 1 UNK -0.0419 11 C9 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0334 12 H -0.3300 -0.2830 -0.1340 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 4 1 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 12 1 12 10 11 ar @MOLECULE FDBF03085_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8370 -1.1760 0.4990 O.3 1 UNK -0.2872 2 C 4.6120 -0.5900 0.3650 C.ar 1 UNK 0.1880 3 C1 4.5160 0.7480 -0.0170 C.ar 1 UNK -0.0055 4 C2 3.2640 1.3470 -0.1540 C.ar 1 UNK 0.0010 5 C3 2.1080 0.6070 0.0920 C.ar 1 UNK 0.0248 6 C4 2.2020 -0.7310 0.4730 C.ar 1 UNK 0.0094 7 C5 3.4550 -1.3300 0.6100 C.ar 1 UNK 0.0419 8 S 0.5070 1.3730 -0.0830 S.3 1 UNK -0.1146 9 C6 0.0850 1.0500 -1.8650 C.3 1 UNK 0.0520 10 C7 -0.0340 -0.4440 -2.1830 C.3 1 UNK 0.0120 11 C8 1.1480 1.6910 -2.7710 C.3 1 UNK 0.0120 12 H 5.4210 1.3430 -0.2140 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF03085_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8370 -1.1760 0.4990 O.3 1 UNK -0.2866 2 C 4.6120 -0.5900 0.3650 C.ar 1 UNK 0.1958 3 C1 4.5160 0.7480 -0.0170 C.ar 1 UNK 0.0425 4 C2 3.2640 1.3470 -0.1540 C.ar 1 UNK 0.0094 5 C3 2.1080 0.6070 0.0920 C.ar 1 UNK 0.0251 6 C4 2.2020 -0.7310 0.4730 C.ar 1 UNK 0.0094 7 C5 3.4550 -1.3300 0.6100 C.ar 1 UNK 0.0425 8 S 0.5070 1.3730 -0.0830 S.3 1 UNK -0.1193 9 C6 0.0850 1.0500 -1.8650 C.3 1 UNK 0.0246 10 C7 -0.0340 -0.4440 -2.1830 C.3 1 UNK 0.0069 11 C8 1.1480 1.6910 -2.7710 C.3 1 UNK 0.0069 12 H -0.8530 1.5740 -2.1020 H 1 UNK 0.0427 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 11 1 11 9 10 1 12 9 12 1 @MOLECULE FDBF03085_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.4560 -0.6710 1.3170 O.3 1 UNK -0.2872 2 C -4.5500 -0.0700 0.4930 C.ar 1 UNK 0.1880 3 C1 -3.8400 1.0360 0.8890 C.ar 1 UNK -0.0055 4 C2 -2.9200 1.6660 0.0870 C.ar 1 UNK 0.0010 5 C3 -2.6960 1.1570 -1.1920 C.ar 1 UNK 0.0248 6 C4 -3.3980 0.0340 -1.6280 C.ar 1 UNK 0.0094 7 C5 -4.3250 -0.5800 -0.7860 C.ar 1 UNK 0.0419 8 C6 0.0850 1.0500 -1.8650 C.3 1 UNK 0.0520 9 C7 -0.0340 -0.4440 -2.1830 C.3 1 UNK 0.0120 10 C8 1.1480 1.6910 -2.7710 C.3 1 UNK 0.0120 11 S -1.5110 1.9410 -2.2680 S.3 1 UNK -0.1146 12 H -4.0070 1.4480 1.8950 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 8 10 1 11 8 11 1 12 8 9 1 @MOLECULE FDBF03086_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0740 1.6130 2.2960 C.3 1 UNK 0.0220 2 C1 -5.5290 2.0650 2.5520 C.3 1 UNK 0.0045 3 C2 -3.7350 0.5440 3.3580 C.3 1 UNK 0.0045 4 C3 -3.1690 2.8450 2.5080 C.3 1 UNK 0.0045 5 O -5.4560 -0.6710 1.3170 O.3 1 UNK -0.2876 6 C4 -4.5500 -0.0700 0.4930 C.ar 1 UNK 0.1839 7 C5 -3.8400 1.0360 0.8890 C.ar 1 UNK 0.0160 8 C6 -2.9200 1.6660 0.0870 C.ar 1 UNK 0.0058 9 C7 -2.6960 1.1570 -1.1920 C.ar 1 UNK 0.0350 10 C8 -3.3980 0.0340 -1.6280 C.ar 1 UNK 0.0018 11 C9 -4.3250 -0.5800 -0.7860 C.ar 1 UNK -0.0058 12 S -1.5110 1.9410 -2.2680 S.3 1 UNK -0.0507 13 H -4.8720 -1.4650 -1.1430 H 1 UNK 0.0662 @BOND 1 1 7 1 2 1 4 1 3 1 2 1 4 1 3 1 5 5 6 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 12 1 11 9 10 ar 12 10 11 ar 13 11 13 1 @MOLECULE FDBF03086_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0740 1.6130 2.2960 C.3 1 UNK 0.0220 2 C1 -5.5290 2.0650 2.5520 C.3 1 UNK 0.0045 3 C2 -3.7350 0.5440 3.3580 C.3 1 UNK 0.0045 4 C3 -3.1690 2.8450 2.5080 C.3 1 UNK 0.0045 5 O -5.4560 -0.6710 1.3170 O.3 1 UNK -0.2869 6 C4 -4.5500 -0.0700 0.4930 C.ar 1 UNK 0.1917 7 C5 -3.8400 1.0360 0.8890 C.ar 1 UNK 0.0166 8 C6 -2.9200 1.6660 0.0870 C.ar 1 UNK 0.0048 9 C7 -2.6960 1.1570 -1.1920 C.ar 1 UNK 0.0214 10 C8 -3.3980 0.0340 -1.6280 C.ar 1 UNK 0.0091 11 C9 -4.3250 -0.5800 -0.7860 C.ar 1 UNK 0.0422 12 S -1.5110 1.9410 -2.2680 S.3 1 UNK -0.1414 13 H -0.5730 1.4180 -2.0310 H 1 UNK 0.1071 @BOND 1 1 7 1 2 1 4 1 3 1 2 1 4 1 3 1 5 5 6 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 12 1 11 9 10 ar 12 10 11 ar 13 12 13 1 @MOLECULE FDBF03086_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0680 -1.7810 -1.2710 C.3 1 UNK 0.0220 2 C1 -5.4840 -2.8030 -0.1630 C.3 1 UNK 0.0045 3 C2 -6.3940 -1.3750 -1.9830 C.3 1 UNK 0.0045 4 C3 -4.2160 -2.5970 -2.2910 C.3 1 UNK 0.0045 5 O -5.4560 -0.6710 1.3170 O.3 1 UNK -0.2876 6 C4 -4.5500 -0.0700 0.4930 C.ar 1 UNK 0.1839 7 C5 -3.8400 1.0360 0.8890 C.ar 1 UNK -0.0058 8 C6 -2.9200 1.6660 0.0870 C.ar 1 UNK 0.0018 9 C7 -2.6960 1.1570 -1.1920 C.ar 1 UNK 0.0350 10 C8 -3.3980 0.0340 -1.6280 C.ar 1 UNK 0.0058 11 C9 -4.3250 -0.5800 -0.7860 C.ar 1 UNK 0.0160 12 S -1.5110 1.9410 -2.2680 S.3 1 UNK -0.0507 13 H -4.0070 1.4480 1.8950 H 1 UNK 0.0662 @BOND 1 1 4 1 2 1 3 1 3 1 11 1 4 1 2 1 5 5 6 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 7 13 1 10 8 9 ar 11 9 12 1 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03087_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0690 2 O 7.7900 6.7640 0.0740 O.2 1 UNK -0.2508 3 C1 6.8980 6.2260 0.7110 C.2 1 UNK 0.3230 4 N 6.4430 5.0020 0.3450 N.am 1 UNK -0.2668 5 C2 5.3690 4.3610 1.0900 C.3 1 UNK 0.0965 6 C3 5.3930 4.7790 2.5680 C.3 1 UNK 0.0450 7 C4 5.3190 6.3130 2.5760 C.3 1 UNK 0.1185 8 N1 6.3930 6.8820 1.7800 N.am 1 UNK -0.1884 9 H 6.4280 4.4840 -1.7310 H 1 UNK 0.0539 @BOND 1 1 9 1 2 1 4 1 3 2 3 2 4 3 4 am 5 3 8 am 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03088_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0548 2 O 7.7900 6.7640 0.0740 O.2 1 UNK -0.2508 3 C1 6.8980 6.2260 0.7110 C.2 1 UNK 0.3229 4 N 6.4430 5.0020 0.3450 N.am 1 UNK -0.2681 5 C2 5.3690 4.3610 1.0900 C.3 1 UNK 0.0964 6 C3 5.3930 4.7790 2.5680 C.3 1 UNK 0.0450 7 C4 5.3190 6.3130 2.5760 C.3 1 UNK 0.1185 8 N1 6.3930 6.8820 1.7800 N.am 1 UNK -0.1884 9 C5 6.1820 4.5290 -2.0970 C.3 1 UNK 0.0143 10 C6 6.0930 6.0180 -2.4790 C.3 1 UNK 0.0014 11 C7 4.7610 3.9740 -1.8860 C.3 1 UNK 0.0014 12 H 7.3210 3.3260 -0.6300 H 1 UNK 0.0526 @BOND 1 1 9 1 2 1 12 1 3 1 4 1 4 2 3 2 5 3 4 am 6 3 8 am 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 1 12 9 11 1 @MOLECULE FDBF03089_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.2908 2 C1 1.6000 -3.8980 -0.0130 C.ar 1 UNK 0.1312 3 C2 1.6680 -4.8130 1.0410 C.ar 1 UNK 0.0118 4 C3 1.6470 -4.3650 2.3640 C.ar 1 UNK -0.0013 5 C4 1.5630 -2.9980 2.6380 C.ar 1 UNK -0.0004 6 C5 1.4680 -2.0840 1.5850 C.ar 1 UNK -0.0013 7 C6 1.4710 -2.5310 0.2620 C.ar 1 UNK 0.0118 8 C7 1.3290 -1.5070 -0.8600 C.3 1 UNK 0.0342 9 C8 1.7700 -6.3080 0.7550 C.3 1 UNK 0.0342 10 O 1.6670 -4.3620 -1.3290 O.3 1 UNK -0.4662 11 O1 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2695 12 C9 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2825 13 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2307 14 H 5.3070 -2.6820 -0.1870 H 1 UNK 0.1729 @BOND 1 1 12 1 2 1 10 1 3 2 10 1 4 2 7 ar 5 2 3 ar 6 3 9 1 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 1 12 11 12 2 13 12 13 am 14 13 14 1 @MOLECULE FDBF03090_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.2247 2 O 1.6670 -4.3620 -1.3290 O.3 1 UNK -0.3736 3 O1 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2706 4 C1 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2713 5 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2014 6 C2 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1386 7 H 1.6140 -3.9970 -0.2930 H 1 UNK 0.2111 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 3 4 2 5 4 5 am 6 5 6 1 @MOLECULE FDBF03090_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9730 -3.7030 3.1580 O.3 1 UNK -0.2098 2 C -0.6650 -2.7390 2.1730 C.3 1 UNK 0.2680 3 C1 0.4010 -3.3090 -1.5440 C.3 1 UNK 0.0897 4 O1 -0.2360 -4.6690 0.8900 O.2 1 UNK -0.2705 5 C2 -0.2550 -3.4340 0.8880 C.2 1 UNK 0.2747 6 N 0.0430 -2.6340 -0.2620 N.am 1 UNK -0.2078 7 H 1.2990 -3.9340 -1.4340 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 5 1 3 3 7 1 4 3 6 1 5 4 5 2 6 5 6 am @MOLECULE FDBF03090_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9730 -3.7030 3.1580 O.3 1 UNK -0.2099 2 C -0.6650 -2.7390 2.1730 C.3 1 UNK 0.2662 3 C1 0.4010 -3.3090 -1.5440 C.3 1 UNK 0.1107 4 O1 -0.2360 -4.6690 0.8900 O.2 1 UNK -0.2723 5 C2 -0.2550 -3.4340 0.8880 C.2 1 UNK 0.2562 6 N 0.0430 -2.6340 -0.2620 N.am 1 UNK -0.3005 7 H 0.0100 -1.5360 -0.2010 H 1 UNK 0.1496 @BOND 1 1 2 1 2 2 5 1 3 3 6 1 4 4 5 2 5 5 6 am 6 6 7 1 @MOLECULE FDBF03091_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0302 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK -0.0237 3 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2633 4 C2 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.3202 5 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.1950 6 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2213 7 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1733 8 C4 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1483 9 H 6.5040 1.7060 -0.3890 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 2 9 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF03091_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0347 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0027 3 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2778 4 C2 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2196 5 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2060 6 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2212 7 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1735 8 C4 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1476 9 H 3.0310 -3.7430 -1.9410 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 7 1 3 3 4 2 4 4 9 1 5 4 5 am 6 5 8 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF03091_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0343 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0027 3 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2633 4 C2 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.3198 5 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2012 6 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2217 7 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1678 8 C4 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1044 9 H 6.4710 -2.7560 -0.6850 H 1 UNK 0.0570 @BOND 1 1 2 1 2 1 7 1 3 3 4 2 4 4 5 am 5 5 8 1 6 6 7 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF03092_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.2247 2 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2706 3 C1 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2713 4 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2033 5 O1 1.6670 -4.3620 -1.3290 O.3 1 UNK -0.3736 6 C2 6.8170 -2.7860 -0.9570 C.3 1 UNK 0.0253 7 C3 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1153 8 H 1.6140 -3.9970 -0.2930 H 1 UNK 0.2111 @BOND 1 1 3 1 2 1 5 1 3 2 3 2 4 3 4 am 5 4 7 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF03092_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.2680 2 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2705 3 C1 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2750 4 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2036 5 O1 1.6670 -4.3620 -1.3290 O.3 1 UNK -0.2098 6 C2 6.8170 -2.7860 -0.9570 C.3 1 UNK -0.0029 7 C3 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1107 8 H 7.6950 -3.1780 -0.4220 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 5 1 3 2 3 2 4 3 4 am 5 4 7 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF03092_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.2680 2 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2705 3 C1 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2747 4 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2093 5 O1 1.6670 -4.3620 -1.3290 O.3 1 UNK -0.2098 6 C2 6.8170 -2.7860 -0.9570 C.3 1 UNK 0.0188 7 C3 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0737 8 H 5.6720 -1.7690 0.6070 H 1 UNK 0.0544 @BOND 1 1 3 1 2 1 5 1 3 2 3 2 4 3 4 am 5 4 7 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF03093_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0045 2 C1 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0942 3 C2 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0569 4 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2204 5 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1839 6 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2633 7 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.3201 8 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.1998 9 H 1.7280 3.1630 -1.3760 H 1 UNK 0.0330 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 5 1 6 4 5 1 7 6 7 2 8 7 8 am @MOLECULE FDBF03093_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0235 2 C1 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0980 3 C2 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0502 4 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2276 5 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1324 6 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2633 7 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.3201 8 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.1994 9 H 3.1760 -2.1160 -0.4010 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 3 5 1 5 4 5 1 6 5 9 1 7 6 7 2 8 7 8 am @MOLECULE FDBF03093_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0235 2 C1 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0977 3 C2 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0572 4 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2204 5 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1839 6 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2778 7 C4 4.5680 1.8650 0.6240 C.2 1 UNK 0.2194 8 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2104 9 H 5.4680 2.4770 0.7830 H 1 UNK 0.1269 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 3 5 1 5 4 5 1 6 6 7 2 7 7 8 am 8 7 9 1 @MOLECULE FDBF03093_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0569 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0942 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK -0.0045 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2204 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1839 6 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2633 7 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.3201 8 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.1998 9 H 8.5000 -0.2810 -1.1550 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 8 1 5 3 9 1 6 4 5 1 7 6 7 2 8 7 8 am @MOLECULE FDBF03093_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0502 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0980 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0235 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2276 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1324 6 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2633 7 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.3201 8 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.1994 9 H 5.6340 -2.3140 0.2400 H 1 UNK 0.0662 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 9 1 7 6 7 2 8 7 8 am @MOLECULE FDBF03093_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0572 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0977 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0235 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2204 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1839 6 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2778 7 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2194 8 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2104 9 H 7.1410 3.9890 -0.7520 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 8 1 5 4 5 1 6 6 7 2 7 7 9 1 8 7 8 am @MOLECULE FDBF03094_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.2911 2 C1 1.6000 -3.8980 -0.0130 C.ar 1 UNK 0.1312 3 C2 1.6680 -4.8130 1.0410 C.ar 1 UNK 0.0118 4 C3 1.6470 -4.3650 2.3640 C.ar 1 UNK -0.0013 5 C4 1.5630 -2.9980 2.6380 C.ar 1 UNK -0.0004 6 C5 1.4680 -2.0840 1.5850 C.ar 1 UNK -0.0013 7 C6 1.4710 -2.5310 0.2620 C.ar 1 UNK 0.0118 8 C7 1.3290 -1.5070 -0.8600 C.3 1 UNK 0.0342 9 C8 1.7700 -6.3080 0.7550 C.3 1 UNK 0.0342 10 O 1.6670 -4.3620 -1.3290 O.3 1 UNK -0.4662 11 O1 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2693 12 C9 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2856 13 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2069 14 C10 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0897 15 H 5.6720 -1.7690 0.6070 H 1 UNK 0.0558 @BOND 1 1 12 1 2 1 10 1 3 2 10 1 4 2 7 ar 5 2 3 ar 6 3 9 1 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 1 12 11 12 2 13 12 13 am 14 13 14 1 15 14 15 1 @MOLECULE FDBF03095_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0045 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0964 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0937 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0568 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2204 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1839 7 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 8 C5 4.5680 1.8650 0.6240 C.2 1 UNK 0.2418 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2074 10 H 1.7280 3.1630 -1.3760 H 1 UNK 0.0330 @BOND 1 1 10 1 2 1 3 1 3 2 8 1 4 3 4 1 5 3 9 1 6 4 6 1 7 5 6 1 8 7 8 2 9 8 9 am @MOLECULE FDBF03095_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0235 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0609 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0980 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0572 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2204 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1839 7 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2737 8 C5 4.5680 1.8650 0.6240 C.2 1 UNK 0.2370 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2074 10 H 6.5370 2.5390 0.0430 H 1 UNK 0.0410 @BOND 1 1 3 1 2 2 10 1 3 2 8 1 4 3 4 1 5 3 9 1 6 4 6 1 7 5 6 1 8 7 8 2 9 8 9 am @MOLECULE FDBF03095_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0235 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0964 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0976 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0502 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2276 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1324 7 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 8 C5 4.5680 1.8650 0.6240 C.2 1 UNK 0.2418 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2071 10 H 3.1760 -2.1160 -0.4010 H 1 UNK 0.0662 @BOND 1 1 3 1 2 2 8 1 3 3 4 1 4 3 9 1 5 4 6 1 6 5 6 1 7 6 10 1 8 7 8 2 9 8 9 am @MOLECULE FDBF03095_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0609 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0572 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0980 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0235 5 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2204 6 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1839 7 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2737 8 C5 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2370 9 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2074 10 H 6.5880 4.8480 0.0610 H 1 UNK 0.0410 @BOND 1 1 8 1 2 1 10 1 3 2 3 1 4 2 6 1 5 3 4 1 6 3 9 1 7 5 6 1 8 7 8 2 9 8 9 am @MOLECULE FDBF03095_H_5 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0568 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0937 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK -0.0045 5 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2204 6 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1839 7 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2733 8 C5 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2418 9 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2074 10 H 8.5000 -0.2810 -1.1550 H 1 UNK 0.0330 @BOND 1 1 8 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 9 1 6 4 10 1 7 5 6 1 8 7 8 2 9 8 9 am @MOLECULE FDBF03095_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0502 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0976 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0235 5 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2276 6 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1324 7 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2733 8 C5 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2418 9 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2071 10 H 5.6340 -2.3140 0.2400 H 1 UNK 0.0662 @BOND 1 1 8 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 9 1 6 5 6 1 7 6 10 1 8 7 8 2 9 8 9 am @MOLECULE FDBF03096_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0480 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0609 3 C2 1.7000 3.5630 -1.2320 C.ar 1 UNK -0.0205 4 C3 0.9450 3.8350 -0.0880 C.ar 1 UNK -0.0042 5 C4 0.9050 5.1330 0.4280 C.ar 1 UNK -0.0003 6 C5 1.5850 6.1650 -0.2250 C.ar 1 UNK -0.0000 7 C6 2.2940 5.9020 -1.3990 C.ar 1 UNK -0.0003 8 C7 2.3600 4.5980 -1.8990 C.ar 1 UNK -0.0042 9 C8 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0997 10 C9 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0238 11 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2737 12 C10 4.5680 1.8650 0.6240 C.2 1 UNK 0.2370 13 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2071 14 H 6.5370 2.5390 0.0430 H 1 UNK 0.0410 @BOND 1 1 3 1 2 1 9 1 3 2 14 1 4 2 12 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 12 9 13 1 13 11 12 2 14 12 13 am @MOLECULE FDBF03096_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0477 2 C1 5.7970 2.7000 0.8410 C.3 1 UNK 0.0964 3 C2 1.7000 3.5630 -1.2320 C.ar 1 UNK -0.0205 4 C3 0.9450 3.8350 -0.0880 C.ar 1 UNK -0.0042 5 C4 0.9050 5.1330 0.4280 C.ar 1 UNK -0.0003 6 C5 1.5850 6.1650 -0.2250 C.ar 1 UNK -0.0000 7 C6 2.2940 5.9020 -1.3990 C.ar 1 UNK -0.0003 8 C7 2.3600 4.5980 -1.8990 C.ar 1 UNK -0.0042 9 C8 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0954 10 C9 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0043 11 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 12 C10 4.5680 1.8650 0.6240 C.2 1 UNK 0.2418 13 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2072 14 H 3.0020 -0.7980 -0.4230 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 9 1 3 2 12 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 11 9 13 1 12 10 14 1 13 11 12 2 14 12 13 am @MOLECULE FDBF03096_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0609 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0238 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0997 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0480 5 C4 8.8890 -0.4230 -1.0480 C.ar 1 UNK -0.0205 6 C5 9.4770 -0.0700 0.1710 C.ar 1 UNK -0.0042 7 C6 10.7420 -0.5580 0.5080 C.ar 1 UNK -0.0003 8 C7 11.4180 -1.4080 -0.3700 C.ar 1 UNK -0.0000 9 C8 10.8370 -1.7560 -1.5920 C.ar 1 UNK -0.0003 10 C9 9.5780 -1.2550 -1.9340 C.ar 1 UNK -0.0042 11 O 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2737 12 C10 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2370 13 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2071 14 H 6.5880 4.8480 0.0610 H 1 UNK 0.0410 @BOND 1 1 12 1 2 1 14 1 3 2 3 1 4 3 4 1 5 3 13 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 2 14 12 13 am @MOLECULE FDBF03096_H_4 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0043 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0954 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0477 5 C4 8.8890 -0.4230 -1.0480 C.ar 1 UNK -0.0205 6 C5 9.4770 -0.0700 0.1710 C.ar 1 UNK -0.0042 7 C6 10.7420 -0.5580 0.5080 C.ar 1 UNK -0.0003 8 C7 11.4180 -1.4080 -0.3700 C.ar 1 UNK -0.0000 9 C8 10.8370 -1.7560 -1.5920 C.ar 1 UNK -0.0003 10 C9 9.5780 -1.2550 -1.9340 C.ar 1 UNK -0.0042 11 O 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2733 12 C10 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2418 13 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2072 14 H 5.6240 -1.0400 0.6110 H 1 UNK 0.0330 @BOND 1 1 12 1 2 2 3 1 3 2 14 1 4 3 4 1 5 3 13 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 2 14 12 13 am @MOLECULE FDBF03096_H_5 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5160 -1.5370 -1.0580 C.3 1 UNK 0.0997 2 C1 -2.7450 -2.4220 -1.3430 C.3 1 UNK 0.0238 3 O -1.4690 0.7040 0.7720 O.2 1 UNK -0.2733 4 C2 -1.7540 0.8560 -0.4130 C.2 1 UNK 0.2418 5 N -1.8030 -0.1530 -1.3620 N.am 1 UNK -0.2068 6 C3 1.0140 -1.5440 -1.3240 C.ar 1 UNK -0.0205 7 C4 1.6950 -2.3010 -0.3700 C.ar 1 UNK -0.0048 8 C5 2.9140 -1.8510 0.1370 C.ar 1 UNK -0.0087 9 C6 3.4530 -0.6450 -0.3100 C.ar 1 UNK -0.0451 10 C7 2.7720 0.1120 -1.2640 C.ar 1 UNK -0.0087 11 C8 1.5530 -0.3380 -1.7710 C.ar 1 UNK -0.0048 12 C9 -2.1040 2.2050 -1.0160 C.3 1 UNK 0.0964 13 C10 -0.3060 -2.0310 -1.8720 C.3 1 UNK 0.0480 14 H 4.4140 -0.2900 0.0900 H 1 UNK 0.0630 @BOND 1 1 13 1 2 1 5 1 3 1 2 1 4 3 4 2 5 4 5 am 6 4 12 1 7 6 13 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 14 1 14 10 11 ar @MOLECULE FDBF03096_H_6 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5160 -1.5370 -1.0580 C.3 1 UNK 0.0997 2 C1 -2.7450 -2.4220 -1.3430 C.3 1 UNK 0.0238 3 O -1.4690 0.7040 0.7720 O.2 1 UNK -0.2737 4 C2 -1.7540 0.8560 -0.4130 C.2 1 UNK 0.2370 5 N -1.8030 -0.1530 -1.3620 N.am 1 UNK -0.2071 6 C3 1.0140 -1.5440 -1.3240 C.ar 1 UNK -0.0205 7 C4 1.6950 -2.3010 -0.3700 C.ar 1 UNK -0.0042 8 C5 2.9140 -1.8510 0.1370 C.ar 1 UNK -0.0003 9 C6 3.4530 -0.6450 -0.3100 C.ar 1 UNK -0.0000 10 C7 2.7720 0.1120 -1.2640 C.ar 1 UNK -0.0003 11 C8 1.5530 -0.3380 -1.7710 C.ar 1 UNK -0.0042 12 C9 -2.1040 2.2050 -1.0160 C.3 1 UNK 0.0609 13 C10 -0.3060 -2.0310 -1.8720 C.3 1 UNK 0.0480 14 H -2.0700 3.0180 -0.2750 H 1 UNK 0.0410 @BOND 1 1 13 1 2 1 5 1 3 1 2 1 4 3 4 2 5 4 5 am 6 4 12 1 7 6 13 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 14 1 @MOLECULE FDBF03097_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0067 2 C1 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0235 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0983 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0542 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2234 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1495 7 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2633 8 C5 4.5680 1.8650 0.6240 C.2 1 UNK 0.3201 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.1994 10 H 3.4480 -3.1660 0.3440 H 1 UNK 0.0338 @BOND 1 1 6 1 2 1 10 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 6 1 7 5 6 1 8 7 8 2 9 8 9 am @MOLECULE FDBF03097_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0355 2 C1 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0045 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0941 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0542 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2231 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1538 7 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2633 8 C5 4.5680 1.8650 0.6240 C.2 1 UNK 0.3201 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.1998 10 H 1.7280 3.1630 -1.3760 H 1 UNK 0.0330 @BOND 1 1 6 1 2 2 10 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 6 1 7 5 6 1 8 7 8 2 9 8 9 am @MOLECULE FDBF03097_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0355 2 C1 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0235 3 C2 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0976 4 C3 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0545 5 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2231 6 C4 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1538 7 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2778 8 C5 4.5680 1.8650 0.6240 C.2 1 UNK 0.2194 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2104 10 H 5.4680 2.4770 0.7830 H 1 UNK 0.1269 @BOND 1 1 6 1 2 2 3 1 3 3 4 1 4 3 9 1 5 4 6 1 6 5 6 1 7 7 8 2 8 8 9 am 9 8 10 1 @MOLECULE FDBF03097_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0542 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0941 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK -0.0045 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2231 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1538 6 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2633 7 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.3201 8 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.1998 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0355 10 H 8.5000 -0.2810 -1.1550 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 8 1 5 3 10 1 6 4 5 1 7 5 9 1 8 6 7 2 9 7 8 am @MOLECULE FDBF03097_H_5 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0545 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0976 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0235 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2231 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1538 6 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2778 7 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2194 8 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2104 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0355 10 H 7.1410 3.9890 -0.7520 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 9 1 7 6 7 2 8 7 10 1 9 7 8 am @MOLECULE FDBF03097_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0542 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0983 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0235 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2234 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1495 6 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2633 7 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.3201 8 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.1994 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0067 10 H 4.6650 -2.6870 -0.5720 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 9 1 7 6 7 2 8 7 8 am 9 9 10 1 @MOLECULE FDBF03097_H_7 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0542 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0983 3 C2 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0235 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2234 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1495 6 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2633 7 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.3201 8 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.1994 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0067 10 H 6.4710 -2.7560 -0.6850 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 9 1 7 6 7 2 8 7 8 am 9 9 10 1 @MOLECULE FDBF03098_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0302 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK -0.0237 3 C2 6.8170 -2.7860 -0.9570 C.3 1 UNK 0.0261 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2213 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1714 6 O1 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2633 7 C4 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.3201 8 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.1969 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1260 10 H 6.5040 1.7060 -0.3890 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 2 10 1 4 3 9 1 5 4 5 1 6 5 9 1 7 6 7 2 8 7 8 am 9 8 9 1 @MOLECULE FDBF03098_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0347 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0027 3 C2 6.8170 -2.7860 -0.9570 C.3 1 UNK -0.0020 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2213 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1714 6 O1 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2633 7 C4 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.3201 8 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.1972 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1218 10 H 7.6950 -3.1780 -0.4220 H 1 UNK 0.0331 @BOND 1 1 2 1 2 1 5 1 3 3 10 1 4 3 9 1 5 4 5 1 6 5 9 1 7 6 7 2 8 7 8 am 9 8 9 1 @MOLECULE FDBF03098_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0347 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0027 3 C2 6.8170 -2.7860 -0.9570 C.3 1 UNK 0.0261 4 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2213 5 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1717 6 O1 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2778 7 C4 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2195 8 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2079 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1253 10 H 3.0310 -3.7430 -1.9410 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 5 1 3 3 9 1 4 4 5 1 5 5 9 1 6 6 7 2 7 7 10 1 8 7 8 am 9 8 9 1 @MOLECULE FDBF03099_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0609 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0347 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0027 4 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2737 5 C3 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2372 6 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2030 7 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2212 8 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1736 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1478 10 H 1.9020 -4.2130 -1.5150 H 1 UNK 0.0410 @BOND 1 1 10 1 2 1 5 1 3 2 3 1 4 2 8 1 5 4 5 2 6 5 6 am 7 6 9 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF03099_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0302 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK -0.0237 4 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2733 5 C3 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2419 6 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2027 7 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2213 8 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1732 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1478 10 H 6.5040 1.7060 -0.3890 H 1 UNK 0.0313 @BOND 1 1 5 1 2 2 3 1 3 2 8 1 4 3 10 1 5 4 5 2 6 5 6 am 7 6 9 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF03099_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0343 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0027 4 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2733 5 C3 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2416 6 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2089 7 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2217 8 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1678 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1040 10 H 6.4710 -2.7560 -0.6850 H 1 UNK 0.0570 @BOND 1 1 5 1 2 2 3 1 3 2 8 1 4 4 5 2 5 5 6 am 6 6 9 1 7 7 8 1 8 8 9 1 9 9 10 1 @MOLECULE FDBF03100_H_10 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0084 3 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2733 4 C2 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2419 5 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2046 6 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2217 7 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1676 8 C4 6.8170 -2.7860 -0.9570 C.3 1 UNK 0.0261 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1253 10 H 6.3730 0.4230 -0.1480 H 1 UNK 0.0339 @BOND 1 1 4 1 2 2 10 1 3 2 7 1 4 3 4 2 5 4 5 am 6 5 9 1 7 6 7 1 8 7 9 1 9 8 9 1 @MOLECULE FDBF03100_H_11 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0373 3 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2733 4 C2 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2419 5 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2049 6 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2213 7 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1715 8 C4 6.8170 -2.7860 -0.9570 C.3 1 UNK -0.0020 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1213 10 H 7.6950 -3.1780 -0.4220 H 1 UNK 0.0331 @BOND 1 1 4 1 2 2 7 1 3 3 4 2 4 4 5 am 5 5 9 1 6 6 7 1 7 7 9 1 8 8 10 1 9 8 9 1 @MOLECULE FDBF03100_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0084 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2217 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1676 4 C2 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0261 5 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2733 6 C3 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2419 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2046 8 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1253 9 C5 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0964 10 H 7.3280 -0.9650 -0.0770 H 1 UNK 0.0339 @BOND 1 1 3 1 2 1 10 1 3 2 3 1 4 3 8 1 5 4 8 1 6 5 6 2 7 6 7 am 8 6 9 1 9 7 8 1 @MOLECULE FDBF03100_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0373 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2213 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1715 4 C2 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0020 5 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2733 6 C3 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2419 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2049 8 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1213 9 C5 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0964 10 H 3.5830 0.9540 -1.7690 H 1 UNK 0.0331 @BOND 1 1 3 1 2 2 3 1 3 3 8 1 4 4 10 1 5 4 8 1 6 5 6 2 7 6 7 am 8 6 9 1 9 7 8 1 @MOLECULE FDBF03100_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0373 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2213 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1718 4 C2 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0261 5 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2737 6 C3 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2371 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2049 8 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1256 9 C5 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0609 10 H 1.0550 -2.5460 1.7960 H 1 UNK 0.0410 @BOND 1 1 3 1 2 2 3 1 3 3 8 1 4 4 8 1 5 5 6 2 6 6 7 am 7 6 9 1 8 7 8 1 9 9 10 1 @MOLECULE FDBF03100_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -1.0700 0.1360 C.3 1 UNK 0.0373 2 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2213 3 C1 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1718 4 C2 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0261 5 O1 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2737 6 C3 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2371 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2049 8 C4 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1256 9 C5 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0609 10 H 1.1440 -0.7200 1.5070 H 1 UNK 0.0410 @BOND 1 1 3 1 2 2 3 1 3 3 8 1 4 4 8 1 5 5 6 2 6 6 7 am 7 6 9 1 8 7 8 1 9 9 10 1 @MOLECULE FDBF03100_H_5 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0609 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2213 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1718 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2737 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2371 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2049 7 C3 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0373 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1256 9 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0261 10 H 5.5530 3.5660 -0.2620 H 1 UNK 0.0410 @BOND 1 1 5 1 2 1 10 1 3 2 3 1 4 3 8 1 5 3 7 1 6 4 5 2 7 5 6 am 8 6 8 1 9 8 9 1 @MOLECULE FDBF03100_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0609 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2213 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1718 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2737 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2371 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2049 7 C3 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0373 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1256 9 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0261 10 H 4.2770 3.6960 0.9910 H 1 UNK 0.0410 @BOND 1 1 5 1 2 1 10 1 3 2 3 1 4 3 8 1 5 3 7 1 6 4 5 2 7 5 6 am 8 6 8 1 9 8 9 1 @MOLECULE FDBF03100_H_7 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0964 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2217 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1676 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2733 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2419 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2046 7 C3 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0084 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1253 9 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK 0.0261 10 H 6.1350 -1.7020 -0.5610 H 1 UNK 0.0339 @BOND 1 1 5 1 2 2 3 1 3 3 8 1 4 3 7 1 5 4 5 2 6 5 6 am 7 6 8 1 8 7 10 1 9 8 9 1 @MOLECULE FDBF03100_H_8 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0964 2 O 3.7430 -1.9300 -2.1050 O.3 1 UNK -0.2213 3 C1 4.4150 -0.8000 -1.5410 C.3 1 UNK 0.1715 4 O1 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2733 5 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2419 6 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.2049 7 C3 5.1880 -1.2200 -0.2760 C.3 1 UNK 0.0373 8 C4 3.4020 0.3140 -1.2090 C.3 1 UNK 0.1213 9 C5 2.2970 -0.2150 -0.2740 C.3 1 UNK -0.0020 10 H 1.5060 0.5430 -0.1850 H 1 UNK 0.0331 @BOND 1 1 5 1 2 2 3 1 3 3 8 1 4 3 7 1 5 4 5 2 6 5 6 am 7 6 8 1 8 8 9 1 9 9 10 1 @MOLECULE FDBF03100_H_9 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0609 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0373 3 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2737 4 C2 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2371 5 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2049 6 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2213 7 C3 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1718 8 C4 6.8170 -2.7860 -0.9570 C.3 1 UNK 0.0261 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1256 10 H 1.9020 -4.2130 -1.5150 H 1 UNK 0.0410 @BOND 1 1 10 1 2 1 4 1 3 2 7 1 4 3 4 2 5 4 5 am 6 5 9 1 7 6 7 1 8 7 9 1 9 8 9 1 @MOLECULE FDBF03101_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7970 2.7000 0.8410 C.3 1 UNK 0.0609 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0355 3 C2 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0235 4 C3 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0979 5 C4 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0545 6 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2231 7 C5 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1538 8 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2737 9 C6 4.5680 1.8650 0.6240 C.2 1 UNK 0.2370 10 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2074 11 H 6.5370 2.5390 0.0430 H 1 UNK 0.0410 @BOND 1 1 11 1 2 1 9 1 3 2 7 1 4 3 4 1 5 4 5 1 6 4 10 1 7 5 7 1 8 6 7 1 9 8 9 2 10 9 10 am @MOLECULE FDBF03101_H_2 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7970 2.7000 0.8410 C.3 1 UNK 0.0964 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0067 3 C2 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0235 4 C3 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0979 5 C4 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0542 6 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2234 7 C5 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1495 8 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 9 C6 4.5680 1.8650 0.6240 C.2 1 UNK 0.2418 10 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2071 11 H 3.4480 -3.1660 0.3440 H 1 UNK 0.0338 @BOND 1 1 9 1 2 2 7 1 3 2 11 1 4 3 4 1 5 4 5 1 6 4 10 1 7 5 7 1 8 6 7 1 9 8 9 2 10 9 10 am @MOLECULE FDBF03101_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7970 2.7000 0.8410 C.3 1 UNK 0.0964 2 C1 3.2250 -2.5370 -0.5310 C.3 1 UNK 0.0355 3 C2 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0045 4 C3 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0936 5 C4 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0542 6 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2231 7 C5 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1538 8 O1 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 9 C6 4.5680 1.8650 0.6240 C.2 1 UNK 0.2418 10 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2074 11 H 1.7280 3.1630 -1.3760 H 1 UNK 0.0330 @BOND 1 1 9 1 2 2 7 1 3 3 11 1 4 3 4 1 5 4 5 1 6 4 10 1 7 5 7 1 8 6 7 1 9 8 9 2 10 9 10 am @MOLECULE FDBF03101_H_4 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0609 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0545 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0979 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0235 5 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2231 6 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1538 7 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2737 8 C5 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2370 9 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2074 10 C6 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0355 11 H 6.5880 4.8480 0.0610 H 1 UNK 0.0410 @BOND 1 1 8 1 2 1 11 1 3 2 3 1 4 2 6 1 5 3 4 1 6 3 9 1 7 5 6 1 8 6 10 1 9 7 8 2 10 8 9 am @MOLECULE FDBF03101_H_5 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0542 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0936 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK -0.0045 5 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2231 6 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1538 7 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2733 8 C5 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2418 9 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2074 10 C6 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0355 11 H 8.5000 -0.2810 -1.1550 H 1 UNK 0.0330 @BOND 1 1 8 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 9 1 6 4 11 1 7 5 6 1 8 6 10 1 9 7 8 2 10 8 9 am @MOLECULE FDBF03101_H_6 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0542 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0979 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0235 5 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2234 6 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1495 7 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2733 8 C5 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2418 9 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2071 10 C6 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0067 11 H 4.6650 -2.6870 -0.5720 H 1 UNK 0.0338 @BOND 1 1 8 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 9 1 6 5 6 1 7 6 10 1 8 7 8 2 9 8 9 am 10 10 11 1 @MOLECULE FDBF03101_H_7 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0542 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0979 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0235 5 O 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2234 6 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1495 7 O1 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2733 8 C5 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2418 9 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2071 10 C6 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.0067 11 H 6.4710 -2.7560 -0.6850 H 1 UNK 0.0338 @BOND 1 1 8 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 9 1 6 5 6 1 7 6 10 1 8 7 8 2 9 8 9 am 10 10 11 1 @MOLECULE FDBF03102_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0609 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0347 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0027 4 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2737 5 C3 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2371 6 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2049 7 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2213 8 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1718 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1256 10 C6 6.8170 -2.7860 -0.9570 C.3 1 UNK 0.0261 11 H 1.9020 -4.2130 -1.5150 H 1 UNK 0.0410 @BOND 1 1 11 1 2 1 5 1 3 2 3 1 4 2 8 1 5 4 5 2 6 5 6 am 7 6 9 1 8 7 8 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF03102_H_2 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0302 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK -0.0237 4 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2733 5 C3 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2419 6 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2046 7 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2213 8 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1714 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1256 10 C6 6.8170 -2.7860 -0.9570 C.3 1 UNK 0.0261 11 H 6.5040 1.7060 -0.3890 H 1 UNK 0.0313 @BOND 1 1 5 1 2 2 3 1 3 2 8 1 4 3 11 1 5 4 5 2 6 5 6 am 7 6 9 1 8 7 8 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF03102_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6750 -3.7240 -2.1260 C.3 1 UNK 0.0964 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0347 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0027 4 O 4.6830 -4.8070 -1.5070 O.2 1 UNK -0.2733 5 C3 4.0070 -3.7930 -1.4350 C.2 1 UNK 0.2419 6 N 4.3640 -2.6890 -0.7520 N.am 1 UNK -0.2049 7 O1 4.7210 -1.4770 1.8960 O.3 1 UNK -0.2213 8 C4 5.6970 -1.4030 0.8530 C.3 1 UNK 0.1714 9 C5 5.6090 -2.6800 -0.0070 C.3 1 UNK 0.1213 10 C6 6.8170 -2.7860 -0.9570 C.3 1 UNK -0.0020 11 H 7.6950 -3.1780 -0.4220 H 1 UNK 0.0331 @BOND 1 1 5 1 2 2 3 1 3 2 8 1 4 4 5 2 5 5 6 am 6 6 9 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 @MOLECULE FDBF03103_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.7900 6.7640 0.0740 O.2 1 UNK -0.2510 2 C 6.8980 6.2260 0.7110 C.2 1 UNK 0.3200 3 N 6.4430 5.0020 0.3450 N.am 1 UNK -0.2875 4 C1 5.3690 4.3610 1.0900 C.3 1 UNK 0.0928 5 C2 5.3930 4.7790 2.5680 C.3 1 UNK 0.0448 6 C3 5.3190 6.3130 2.5760 C.3 1 UNK 0.1185 7 N1 6.3930 6.8820 1.7800 N.am 1 UNK -0.1886 8 H 6.8930 4.5250 -0.5380 H 1 UNK 0.1510 @BOND 1 1 2 2 2 2 3 am 3 2 7 am 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF03104_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.5500 0.9040 -1.3260 S.3 1 UNK -0.1210 2 C 1.1890 2.2280 -0.1170 C.3 1 UNK 0.1280 3 N -0.1400 1.8700 0.3880 N.am 1 UNK -0.2712 4 C1 -0.9640 0.9630 -0.3850 C.3 1 UNK 0.1040 5 C2 -0.2590 0.7340 -1.7390 C.3 1 UNK 0.0591 6 C3 -0.5170 -0.6760 -2.2720 C.3 1 UNK 0.0126 7 C4 -0.5960 1.7740 -2.8160 C.3 1 UNK 0.0126 8 C5 0.2600 1.6650 1.6770 C.2 1 UNK 0.2243 9 O -0.3080 1.2350 2.6550 O.2 1 UNK -0.2751 10 C6 1.7140 2.0230 1.3110 C.3 1 UNK 0.0834 11 H 2.4320 1.2050 1.4760 H 1 UNK 0.0433 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 10 1 5 3 4 1 6 3 8 am 7 4 5 1 8 5 7 1 9 5 6 1 10 8 10 1 11 8 9 2 12 10 11 1 @MOLECULE FDBF03104_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.5500 0.9040 -1.3260 S.3 1 UNK -0.1210 2 C 1.1890 2.2280 -0.1170 C.3 1 UNK 0.1322 3 N -0.1400 1.8700 0.3880 N.am 1 UNK -0.2760 4 C1 -0.9640 0.9630 -0.3850 C.3 1 UNK 0.0632 5 C2 -0.2590 0.7340 -1.7390 C.3 1 UNK 0.0538 6 C3 -0.5170 -0.6760 -2.2720 C.3 1 UNK 0.0122 7 C4 -0.5960 1.7740 -2.8160 C.3 1 UNK 0.0122 8 C5 0.2600 1.6650 1.6770 C.2 1 UNK 0.2285 9 O -0.3080 1.2350 2.6550 O.2 1 UNK -0.2748 10 C6 1.7140 2.0230 1.3110 C.3 1 UNK 0.1163 11 H -1.9680 1.4080 -0.4470 H 1 UNK 0.0534 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 10 1 5 3 4 1 6 3 8 am 7 4 5 1 8 4 11 1 9 5 7 1 10 5 6 1 11 8 10 1 12 8 9 2 @MOLECULE FDBF03107_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1830 0.7350 -0.9720 C.3 1 UNK 0.1038 2 N 2.5210 0.3860 -0.5340 N.ar 1 UNK -0.2345 3 N1 3.0110 -0.8370 -0.7670 N.ar 1 UNK -0.0641 4 N2 4.2370 -0.8660 -0.2570 N.ar 1 UNK -0.1271 5 C1 4.4920 0.3590 0.2940 C.ar 1 UNK 0.1440 6 C2 3.4030 1.1760 0.1260 C.ar 1 UNK 0.1188 7 H 0.4350 0.5060 -0.1990 H 1 UNK 0.0589 @BOND 1 1 2 1 2 1 7 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar @MOLECULE FDBF03107_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6490 -0.3780 -1.4900 C.3 1 UNK 0.1555 2 N 0.6580 -0.4710 -0.8310 N.ar 1 UNK -0.2288 3 N1 1.0680 -1.6380 -0.3420 N.ar 1 UNK -0.0644 4 N2 2.2670 -1.4200 0.1870 N.ar 1 UNK -0.1372 5 C1 2.5720 -0.0990 0.0070 C.ar 1 UNK 0.0787 6 C2 1.5420 0.5260 -0.6500 C.ar 1 UNK 0.1091 7 H 3.5120 0.3570 0.3500 H 1 UNK 0.0871 @BOND 1 1 2 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 @MOLECULE FDBF03108_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5210 0.3860 -0.5340 N.ar 1 UNK -0.2549 2 N1 3.0110 -0.8370 -0.7670 N.ar 1 UNK -0.0672 3 N2 4.2370 -0.8660 -0.2570 N.ar 1 UNK -0.1273 4 C 4.4920 0.3590 0.2940 C.ar 1 UNK 0.1438 5 C1 3.4030 1.1760 0.1260 C.ar 1 UNK 0.1149 6 H 1.5060 0.6510 -0.8660 H 1 UNK 0.1907 @BOND 1 1 6 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar @MOLECULE FDBF03108_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6580 -0.4710 -0.8310 N.ar 1 UNK -0.1261 2 N1 1.0680 -1.6380 -0.3420 N.ar 1 UNK -0.0426 3 N2 2.2670 -1.4200 0.1870 N.ar 1 UNK -0.1355 4 C 2.5720 -0.0990 0.0070 C.ar 1 UNK 0.0809 5 C1 1.5420 0.5260 -0.6500 C.ar 1 UNK 0.1362 6 H 3.5120 0.3570 0.3500 H 1 UNK 0.0872 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 6 1 @MOLECULE FDBF03108_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.9470 0.8280 -1.3480 N.ar 1 UNK -0.1955 2 N1 -3.9810 0.9630 -2.6840 N.ar 1 UNK -0.1525 3 C -4.0250 2.2930 -2.8030 C.ar 1 UNK 0.1439 4 C1 -4.0150 2.8850 -1.5320 C.ar 1 UNK 0.1439 5 N2 -3.9650 1.9370 -0.5910 N.ar 1 UNK -0.1525 6 H -3.9050 -0.1680 -0.8840 H 1 UNK 0.2125 @BOND 1 1 2 ar 2 1 6 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar @MOLECULE FDBF03109_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6380 -1.0080 1.1570 C.3 1 UNK -0.0030 2 C1 -1.1700 -2.5620 -0.2380 C.3 1 UNK 0.0919 3 C2 -1.4510 -3.7670 0.6540 C.3 1 UNK 0.0205 4 C3 -3.7820 0.0040 1.1090 C.3 1 UNK -0.0263 5 N 0.0240 -1.8990 0.2450 N.3 1 UNK -0.1329 6 C4 -2.3560 -1.5880 -0.2340 C.3 1 UNK 0.0187 7 H -3.5220 0.8430 0.4470 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 4 1 3 2 6 1 4 2 5 1 5 2 3 1 6 4 7 1 @MOLECULE FDBF03109_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6380 -1.0080 1.1570 C.3 1 UNK 0.0014 2 C1 -1.1700 -2.5620 -0.2380 C.3 1 UNK 0.0685 3 C2 -1.4510 -3.7670 0.6540 C.3 1 UNK 0.0185 4 C3 -3.7820 0.0040 1.1090 C.3 1 UNK 0.0000 5 N 0.0240 -1.8990 0.2450 N.3 1 UNK -0.2469 6 C4 -2.3560 -1.5880 -0.2340 C.3 1 UNK 0.0171 7 H 0.6460 -1.2380 -0.3770 H 1 UNK 0.1413 @BOND 1 1 6 1 2 1 4 1 3 2 6 1 4 2 5 1 5 2 3 1 6 5 7 1 @MOLECULE FDBF03109_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0410 2.4640 -0.3070 N.3 1 UNK -0.2469 2 C 3.3530 -0.3160 -1.1510 C.3 1 UNK 0.0000 3 C1 1.4000 2.8620 -0.0060 C.3 1 UNK 0.0685 4 C2 1.8790 3.8200 -1.0920 C.3 1 UNK 0.0185 5 C3 2.3900 0.8670 -1.2530 C.3 1 UNK 0.0014 6 C4 2.3090 1.6280 0.0770 C.3 1 UNK 0.0171 7 H -0.5550 1.7980 0.3350 H 1 UNK 0.1413 @BOND 1 1 3 1 2 1 7 1 3 2 5 1 4 3 4 1 5 3 6 1 6 5 6 1 @MOLECULE FDBF03109_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0410 2.4640 -0.3070 N.3 1 UNK -0.1329 2 C 3.3530 -0.3160 -1.1510 C.3 1 UNK -0.0263 3 C1 1.4000 2.8620 -0.0060 C.3 1 UNK 0.0919 4 C2 1.8790 3.8200 -1.0920 C.3 1 UNK 0.0205 5 C3 2.3900 0.8670 -1.2530 C.3 1 UNK -0.0030 6 C4 2.3090 1.6280 0.0770 C.3 1 UNK 0.0187 7 H 3.0240 -1.0100 -0.3630 H 1 UNK 0.0313 @BOND 1 1 3 1 2 2 5 1 3 2 7 1 4 3 4 1 5 3 6 1 6 5 6 1 @MOLECULE FDBF03111_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7050 -0.4540 0.0170 C.3 1 UNK 0.1457 2 O 1.8670 0.3630 0.0010 O.3 1 UNK -0.2445 3 O1 4.1380 0.2500 -0.0230 O.3 1 UNK -0.0695 4 N 3.0160 -0.4760 -0.0080 N.4 1 UNK 0.1011 5 H -0.1850 0.1930 0.0240 H 1 UNK 0.0673 @BOND 1 1 2 1 2 1 5 1 3 2 4 1 4 3 4 1 @MOLECULE FDBF03112_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7050 -0.4540 0.0170 C.3 1 UNK 0.1664 2 C1 -0.5260 0.4410 0.0270 C.3 1 UNK 0.0082 3 O 1.8670 0.3630 0.0010 O.3 1 UNK -0.2402 4 O1 4.1380 0.2500 -0.0230 O.3 1 UNK -0.0695 5 N 3.0160 -0.4760 -0.0080 N.4 1 UNK 0.1014 6 H -1.4560 -0.1470 0.0280 H 1 UNK 0.0339 @BOND 1 1 3 1 2 1 2 1 3 2 6 1 4 3 5 1 5 4 5 1 @MOLECULE FDBF03113_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7050 -0.4540 0.0170 C.3 1 UNK 0.1705 2 C1 -1.8170 -0.3750 0.0280 C.3 1 UNK -0.0237 3 C2 -0.5260 0.4410 0.0270 C.3 1 UNK 0.0299 4 O 1.8670 0.3630 0.0010 O.3 1 UNK -0.2399 5 O1 4.1380 0.2500 -0.0230 O.3 1 UNK -0.0695 6 N 3.0160 -0.4760 -0.0080 N.4 1 UNK 0.1014 7 H -2.7030 0.2770 0.0050 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 3 1 3 2 7 1 4 2 3 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF03117_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.8990 -0.2440 -1.2320 O.3 1 UNK -0.2204 2 C -6.9100 -0.6650 -0.3030 C.3 1 UNK 0.1821 3 N -1.8690 -2.2960 0.4570 N.3 1 UNK -0.2975 4 C1 -2.7330 -3.4350 0.1190 C.3 1 UNK 0.0686 5 C2 -3.8950 -2.9990 -0.7770 C.3 1 UNK 0.0172 6 C3 -4.7120 -1.8800 -0.1240 C.3 1 UNK 0.0054 7 C4 -3.7820 -0.7360 0.2940 C.3 1 UNK 0.0172 8 C5 -2.6240 -1.2460 1.1540 C.3 1 UNK 0.0686 9 C6 -5.8070 -1.3810 -1.0630 C.3 1 UNK 0.0356 10 H -1.0170 -2.6280 1.0690 H 1 UNK 0.1232 @BOND 1 1 2 1 2 2 9 1 3 3 4 1 4 3 10 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03117_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.8990 -0.2440 -1.2320 O.3 1 UNK -0.2204 2 C -6.9100 -0.6650 -0.3030 C.3 1 UNK 0.1821 3 N -1.8690 -2.2960 0.4570 N.3 1 UNK -0.2766 4 C1 -2.7330 -3.4350 0.1190 C.3 1 UNK 0.0718 5 C2 -3.8950 -2.9990 -0.7770 C.3 1 UNK 0.0174 6 C3 -4.7120 -1.8800 -0.1240 C.3 1 UNK 0.0054 7 C4 -3.7820 -0.7360 0.2940 C.3 1 UNK 0.0174 8 C5 -2.6240 -1.2460 1.1540 C.3 1 UNK 0.0718 9 C6 -5.8070 -1.3810 -1.0630 C.3 1 UNK 0.0356 10 C7 -0.7360 -2.7370 1.2700 C.3 1 UNK 0.0459 11 H 0.1330 -2.0710 1.1610 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 9 1 3 3 4 1 4 3 8 1 5 3 10 1 6 4 5 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 11 10 11 1 @MOLECULE FDBF03117_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.8990 -0.2440 -1.2320 O.3 1 UNK -0.2204 2 C -6.9100 -0.6650 -0.3030 C.3 1 UNK 0.1821 3 N -1.8690 -2.2960 0.4570 N.3 1 UNK -0.2730 4 C1 -2.7330 -3.4350 0.1190 C.3 1 UNK 0.0721 5 C2 -3.8950 -2.9990 -0.7770 C.3 1 UNK 0.0175 6 C3 -4.7120 -1.8800 -0.1240 C.3 1 UNK 0.0054 7 C4 -3.7820 -0.7360 0.2940 C.3 1 UNK 0.0175 8 C5 -2.6240 -1.2460 1.1540 C.3 1 UNK 0.0721 9 C6 -5.8070 -1.3810 -1.0630 C.3 1 UNK 0.0356 10 C7 -0.7360 -2.7370 1.2700 C.3 1 UNK 0.0675 11 C8 0.4730 -1.8100 1.1180 C.3 1 UNK -0.0090 12 H 0.8410 -1.7030 0.0870 H 1 UNK 0.0327 @BOND 1 1 2 1 2 2 9 1 3 3 4 1 4 3 8 1 5 3 10 1 6 4 5 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF03120_H_10 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1890 1.8090 0.3580 C.ar 1 UNK -0.0177 2 C1 0.7910 2.5500 1.0190 C.ar 1 UNK -0.0041 3 C2 1.1100 3.8340 0.5780 C.ar 1 UNK -0.0003 4 C3 0.4480 4.3780 -0.5220 C.ar 1 UNK -0.0000 5 C4 -0.5320 3.6380 -1.1820 C.ar 1 UNK -0.0003 6 C5 -0.8510 2.3530 -0.7420 C.ar 1 UNK -0.0041 7 C6 -0.5340 0.4180 0.8350 C.3 1 UNK 0.0802 8 O 0.0210 -1.1640 -0.9180 O.2 1 UNK -0.2717 9 C7 0.3230 -0.6420 0.1550 C.2 1 UNK 0.2604 10 N 1.4990 -0.9200 0.8540 N.am 1 UNK -0.0878 11 H -1.5910 0.1720 0.6550 H 1 UNK 0.0455 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 11 1 10 8 9 2 11 9 10 am @MOLECULE FDBF03120_H_11 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0127 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK 0.0978 3 C2 -1.9920 -1.0000 0.1500 C.ar 1 UNK -0.0141 4 C3 -3.2430 -0.8170 -0.3600 C.ar 1 UNK -0.0038 5 C4 -4.2590 -1.6530 0.1030 C.ar 1 UNK -0.0003 6 C5 -3.9760 -2.6320 1.0550 C.ar 1 UNK -0.0000 7 C6 -2.6770 -2.7760 1.5430 C.ar 1 UNK -0.0003 8 C7 -1.6610 -1.9400 1.0790 C.ar 1 UNK -0.0038 9 O -0.1970 0.6450 -2.6370 O.2 1 UNK -0.2713 10 C8 -0.6400 -0.2410 -1.9070 C.2 1 UNK 0.2640 11 N -0.9060 -1.5080 -2.3910 N.am 1 UNK -0.0875 12 H 1.3970 0.1000 -0.1070 H 1 UNK 0.0321 @BOND 1 1 2 1 2 1 12 1 3 2 10 1 4 2 3 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF03120_H_12 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK 0.0093 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK 0.0723 3 C2 -1.9920 -1.0000 0.1500 C.ar 1 UNK -0.0182 4 C3 -3.2430 -0.8170 -0.3600 C.ar 1 UNK -0.0041 5 C4 -4.2590 -1.6530 0.1030 C.ar 1 UNK -0.0003 6 C5 -3.9760 -2.6320 1.0550 C.ar 1 UNK -0.0000 7 C6 -2.6770 -2.7760 1.5430 C.ar 1 UNK -0.0003 8 C7 -1.6610 -1.9400 1.0790 C.ar 1 UNK -0.0041 9 O -0.1970 0.6450 -2.6370 O.2 1 UNK -0.2717 10 C8 -0.6400 -0.2410 -1.9070 C.2 1 UNK 0.2599 11 N -0.9060 -1.5080 -2.3910 N.am 1 UNK -0.0878 12 H -1.1550 0.9640 -0.1200 H 1 UNK 0.0450 @BOND 1 1 2 1 2 2 10 1 3 2 12 1 4 2 3 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF03120_H_13 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0127 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK 0.0978 3 C2 -1.2790 1.3900 -0.0180 C.ar 1 UNK -0.0141 4 C3 -0.8880 1.8900 1.1900 C.ar 1 UNK -0.0038 5 C4 -1.2660 3.1960 1.5030 C.ar 1 UNK -0.0003 6 C5 -2.0170 3.9410 0.5950 C.ar 1 UNK -0.0000 7 C6 -2.3900 3.3820 -0.6270 C.ar 1 UNK -0.0003 8 C7 -2.0130 2.0760 -0.9400 C.ar 1 UNK -0.0038 9 O -0.1970 0.6450 -2.6370 O.2 1 UNK -0.2713 10 C8 -0.6400 -0.2410 -1.9070 C.2 1 UNK 0.2640 11 N -0.9060 -1.5080 -2.3910 N.am 1 UNK -0.0875 12 H 1.3970 0.1000 -0.1070 H 1 UNK 0.0321 @BOND 1 1 2 1 2 1 12 1 3 2 10 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF03120_H_14 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK 0.0093 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK 0.0723 3 C2 -1.2790 1.3900 -0.0180 C.ar 1 UNK -0.0182 4 C3 -0.8880 1.8900 1.1900 C.ar 1 UNK -0.0041 5 C4 -1.2660 3.1960 1.5030 C.ar 1 UNK -0.0003 6 C5 -2.0170 3.9410 0.5950 C.ar 1 UNK -0.0000 7 C6 -2.3900 3.3820 -0.6270 C.ar 1 UNK -0.0003 8 C7 -2.0130 2.0760 -0.9400 C.ar 1 UNK -0.0041 9 O -0.1970 0.6450 -2.6370 O.2 1 UNK -0.2717 10 C8 -0.6400 -0.2410 -1.9070 C.2 1 UNK 0.2599 11 N -0.9060 -1.5080 -2.3910 N.am 1 UNK -0.0878 12 H -1.6590 -0.7260 -0.0020 H 1 UNK 0.0450 @BOND 1 1 2 1 2 2 10 1 3 2 3 1 4 2 12 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF03120_H_15 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2030 0.6060 -2.6900 O.2 1 UNK -0.2713 2 C 0.5310 -0.3060 -1.9310 C.2 1 UNK 0.2640 3 N 0.7160 -1.5960 -2.3900 N.am 1 UNK -0.0875 4 C1 -0.7740 -0.4210 0.1660 C.3 1 UNK -0.0127 5 C2 0.6800 -0.1320 -0.3830 C.3 1 UNK 0.0978 6 C3 1.7020 -1.1510 0.2010 C.ar 1 UNK -0.0141 7 C4 2.9900 -1.0770 -0.2410 C.ar 1 UNK -0.0038 8 C5 3.9060 -1.9900 0.2820 C.ar 1 UNK -0.0003 9 C6 3.4910 -2.9330 1.2220 C.ar 1 UNK -0.0000 10 C7 2.1600 -2.9640 1.6390 C.ar 1 UNK -0.0003 11 C8 1.2440 -2.0520 1.1160 C.ar 1 UNK -0.0038 12 H -1.5500 0.2780 -0.1780 H 1 UNK 0.0321 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 4 5 1 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03120_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2717 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2604 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0878 4 C1 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0177 5 C2 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0041 6 C3 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0003 7 C4 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0000 8 C5 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0003 9 C6 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0041 10 C7 0.7630 0.5450 0.2970 C.3 1 UNK 0.0802 11 H 0.2650 1.1920 -0.4400 H 1 UNK 0.0455 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 5 ar 5 4 10 1 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF03120_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2717 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2599 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0878 4 C1 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0182 5 C2 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0041 6 C3 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0003 7 C4 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0000 8 C5 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0003 9 C6 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0041 10 C7 0.7630 0.5450 0.2970 C.3 1 UNK 0.0723 11 C8 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0093 12 H 1.8200 0.3930 0.0330 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 5 ar 5 4 10 1 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 10 12 1 @MOLECULE FDBF03120_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2713 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2640 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0875 4 C1 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0141 5 C2 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0038 6 C3 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0003 7 C4 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0000 8 C5 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0003 9 C6 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0038 10 C7 0.7630 0.5450 0.2970 C.3 1 UNK 0.0978 11 C8 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0127 12 H -1.0020 1.7210 -0.5420 H 1 UNK 0.0321 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 5 ar 5 4 10 1 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 11 12 1 @MOLECULE FDBF03120_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1560 -1.8100 0.3790 C.ar 1 UNK -0.0130 2 C1 -0.7920 -2.4440 1.1820 C.ar 1 UNK -0.0038 3 C2 -1.1620 -3.7620 0.9150 C.ar 1 UNK -0.0003 4 C3 -0.5840 -4.4460 -0.1540 C.ar 1 UNK -0.0000 5 C4 0.3640 -3.8120 -0.9570 C.ar 1 UNK -0.0003 6 C5 0.7340 -2.4940 -0.6910 C.ar 1 UNK -0.0038 7 O -0.0860 1.0010 -1.2190 O.2 1 UNK -0.2732 8 C6 -0.3250 0.6140 -0.0760 C.2 1 UNK 0.2424 9 N -1.4390 0.9920 0.6640 N.am 1 UNK -0.2336 10 C7 0.5560 -0.3820 0.6670 C.3 1 UNK 0.1128 11 H -2.2040 1.6790 0.2720 H 1 UNK 0.1728 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 10 1 11 9 11 1 @MOLECULE FDBF03120_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1140 -0.8950 -0.1920 C.ar 1 UNK -0.0451 2 C1 0.6500 -0.1460 -1.2340 C.ar 1 UNK -0.0086 3 C2 1.8700 0.5080 -1.0580 C.ar 1 UNK -0.0044 4 C3 2.5460 0.4090 0.1580 C.ar 1 UNK -0.0130 5 C4 2.0020 -0.3440 1.1980 C.ar 1 UNK -0.0044 6 C5 0.7820 -0.9980 1.0230 C.ar 1 UNK -0.0086 7 O 4.9780 -0.8560 -0.5230 O.2 1 UNK -0.2713 8 C6 5.0570 0.2710 -0.0400 C.2 1 UNK 0.2652 9 N 6.2520 0.9130 0.2040 N.am 1 UNK -0.0875 10 C7 3.8490 1.1090 0.3460 C.3 1 UNK 0.1148 11 H -0.8480 -1.4110 -0.3320 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 11 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am 11 8 10 1 @MOLECULE FDBF03120_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0177 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0041 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0003 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0000 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0003 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0041 7 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2717 8 C6 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2604 9 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0878 10 C7 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0802 11 H 1.9390 -0.6740 0.2850 H 1 UNK 0.0455 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 10 1 11 10 11 1 @MOLECULE FDBF03120_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5770 1.4270 0.2380 C.ar 1 UNK -0.0177 2 C1 2.7980 2.4070 -0.6780 C.ar 1 UNK -0.0041 3 C2 2.7170 3.7280 -0.2360 C.ar 1 UNK -0.0003 4 C3 2.4190 3.9990 1.0990 C.ar 1 UNK -0.0000 5 C4 2.2020 2.9500 1.9920 C.ar 1 UNK -0.0003 6 C5 2.2830 1.6290 1.5500 C.ar 1 UNK -0.0041 7 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2717 8 C6 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2604 9 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0878 10 C7 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0802 11 H 3.7050 -0.3980 -0.1380 H 1 UNK 0.0455 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 10 1 11 10 11 1 @MOLECULE FDBF03120_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2732 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2424 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2336 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.1128 5 C2 -1.9640 0.7060 0.2240 C.ar 1 UNK -0.0130 6 C3 -2.1310 1.6420 1.2240 C.ar 1 UNK -0.0038 7 C4 -2.2720 2.9860 0.8760 C.ar 1 UNK -0.0003 8 C5 -2.2410 3.3650 -0.4650 C.ar 1 UNK -0.0000 9 C6 -2.0700 2.4020 -1.4590 C.ar 1 UNK -0.0003 10 C7 -1.9300 1.0580 -1.1110 C.ar 1 UNK -0.0038 11 H 1.0680 -2.2000 -0.8350 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 11 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03120_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2717 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2604 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.0878 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0802 5 C2 -1.9640 0.7060 0.2240 C.ar 1 UNK -0.0177 6 C3 -2.1310 1.6420 1.2240 C.ar 1 UNK -0.0041 7 C4 -2.2720 2.9860 0.8760 C.ar 1 UNK -0.0003 8 C5 -2.2410 3.3650 -0.4650 C.ar 1 UNK -0.0000 9 C6 -2.0700 2.4020 -1.4590 C.ar 1 UNK -0.0003 10 C7 -1.9300 1.0580 -1.1110 C.ar 1 UNK -0.0041 11 H -2.8080 -1.2110 0.6960 H 1 UNK 0.0455 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 4 5 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03121_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2330 0.2140 -0.8030 C.3 1 UNK 0.0686 2 C1 -4.1280 1.7020 -0.9000 C.3 1 UNK 0.0185 3 N -3.2580 -0.3280 0.1420 N.3 1 UNK -0.2985 4 C2 -1.9000 0.0520 -0.2520 C.3 1 UNK 0.0541 5 C3 -1.5970 -0.5590 -1.6200 C.3 1 UNK 0.0171 6 C4 -0.9180 -0.4200 0.8250 C.3 1 UNK 0.0171 7 H -3.3480 -1.4220 0.2030 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF03121_H_11 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3770 -1.7820 0.2230 C.3 1 UNK 0.0721 2 C1 -4.7400 -2.1920 0.6800 C.3 1 UNK 0.0188 3 C2 -4.2330 0.2140 -0.8030 C.3 1 UNK 0.0721 4 C3 -4.1280 1.7020 -0.9000 C.3 1 UNK 0.0188 5 N -3.2580 -0.3280 0.1420 N.3 1 UNK -0.2743 6 C4 -1.9000 0.0520 -0.2520 C.3 1 UNK 0.0533 7 C5 -1.5970 -0.5590 -1.6200 C.3 1 UNK 0.0170 8 C6 -0.9180 -0.4200 0.8250 C.3 1 UNK -0.0103 9 H 0.1140 -0.1630 0.5460 H 1 UNK 0.0326 @BOND 1 1 5 1 2 1 2 1 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 8 9 1 @MOLECULE FDBF03121_H_12 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8240 1.2030 0.5120 C.3 1 UNK -0.0582 2 C1 -4.0090 2.4860 0.5440 C.3 1 UNK -0.0229 3 C2 -5.0590 0.6350 1.9030 C.3 1 UNK -0.0229 4 N -4.0600 0.1610 -0.3160 N.4 1 UNK 0.3881 5 C3 -3.8760 0.7200 -1.7340 C.3 1 UNK -0.1005 6 C4 -4.9250 -1.1030 -0.4090 C.3 1 UNK -0.0582 7 C5 -4.2100 -2.1120 -1.2930 C.3 1 UNK -0.0229 8 C6 -6.2870 -0.7160 -0.9620 C.3 1 UNK -0.0229 9 H -3.0860 -0.0650 0.1430 H 1 UNK -0.0796 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 5 1 5 4 6 1 6 4 9 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF03121_H_13 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7460 -0.1440 0.3040 C.3 1 UNK -0.1002 2 C1 -4.8240 1.2030 0.5120 C.3 1 UNK -0.0548 3 C2 -4.0090 2.4860 0.5440 C.3 1 UNK -0.0224 4 C3 -5.0590 0.6350 1.9030 C.3 1 UNK -0.0224 5 N -4.0600 0.1610 -0.3160 N.4 1 UNK 0.3884 6 C4 -3.8760 0.7200 -1.7340 C.3 1 UNK -0.0960 7 C5 -4.9250 -1.1030 -0.4090 C.3 1 UNK -0.0548 8 C6 -4.2100 -2.1120 -1.2930 C.3 1 UNK -0.0224 9 C7 -6.2870 -0.7160 -0.9620 C.3 1 UNK -0.0224 10 H -2.1390 0.7730 0.3380 H 1 UNK 0.0068 @BOND 1 1 5 1 2 1 10 1 3 2 5 1 4 2 3 1 5 2 4 1 6 5 6 1 7 5 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF03121_H_14 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8220 1.9520 -0.7920 C.3 1 UNK -0.0089 2 C1 2.0940 1.7400 0.9080 C.3 1 UNK 0.0203 3 C2 0.9520 1.9700 -0.0830 C.3 1 UNK 0.0887 4 C3 -1.0190 3.2480 -0.5770 C.3 1 UNK 0.0686 5 C4 -1.9310 4.3630 -0.0650 C.3 1 UNK 0.0185 6 N 0.0720 3.0340 0.3740 N.3 1 UNK -0.2198 7 H -2.2700 1.5270 0.1180 H 1 UNK 0.0327 @BOND 1 1 4 1 2 1 7 1 3 2 3 1 4 3 6 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF03121_H_15 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9440 -0.3200 -0.4730 C.3 1 UNK 0.0572 2 C1 4.8300 -0.7160 0.7050 C.3 1 UNK 0.0173 3 C2 4.0190 1.1810 -0.7360 C.3 1 UNK 0.0173 4 C3 2.4420 -2.1540 -0.0780 C.3 1 UNK 0.0572 5 C4 3.2550 -2.6380 1.1190 C.3 1 UNK 0.0173 6 C5 2.9130 -2.8210 -1.3660 C.3 1 UNK 0.0173 7 C6 2.0560 -0.0340 0.9850 C.3 1 UNK 0.0458 8 N 2.5550 -0.7010 -0.2130 N.3 1 UNK -0.2791 9 H 0.9990 -0.2890 1.1500 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 8 1 3 1 2 1 4 4 6 1 5 4 8 1 6 4 5 1 7 7 8 1 8 7 9 1 @MOLECULE FDBF03121_H_16 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9440 -0.3200 -0.4730 C.3 1 UNK 0.0575 2 C1 4.8300 -0.7160 0.7050 C.3 1 UNK 0.0173 3 C2 4.0190 1.1810 -0.7360 C.3 1 UNK 0.0173 4 C3 2.4420 -2.1540 -0.0780 C.3 1 UNK 0.0575 5 C4 3.2550 -2.6380 1.1190 C.3 1 UNK 0.0173 6 C5 2.9130 -2.8210 -1.3660 C.3 1 UNK 0.0173 7 C6 2.0560 -0.0340 0.9850 C.3 1 UNK 0.0674 8 C7 0.5830 -0.3900 1.2140 C.3 1 UNK -0.0090 9 N 2.5550 -0.7010 -0.2130 N.3 1 UNK -0.2755 10 H -0.0580 -0.0960 0.3700 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 9 1 3 1 2 1 4 4 6 1 5 4 9 1 6 4 5 1 7 7 9 1 8 7 8 1 9 8 10 1 @MOLECULE FDBF03121_H_17 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1370 -0.4630 -0.4020 C.3 1 UNK 0.0509 2 C1 1.8690 -1.3510 -1.4010 C.3 1 UNK 0.0142 3 C2 3.1950 0.6380 0.1580 C.3 1 UNK 0.0591 4 C3 3.6900 1.6010 1.2430 C.3 1 UNK 0.0174 5 C4 4.2970 -0.3670 -0.1950 C.3 1 UNK 0.0174 6 C5 2.7780 1.4230 -1.0920 C.3 1 UNK 0.0174 7 N 2.0390 -0.0990 0.6780 N.3 1 UNK -0.2264 8 H 0.2920 -1.0080 0.0440 H 1 UNK 0.0499 @BOND 1 1 2 1 2 1 8 1 3 1 7 1 4 3 6 1 5 3 5 1 6 3 7 1 7 3 4 1 @MOLECULE FDBF03121_H_18 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4710 0.1020 -0.1300 C.3 1 UNK 0.0686 2 C1 2.0140 -1.2200 -0.7460 C.3 1 UNK 0.0185 3 C2 1.5070 0.6120 0.9570 C.3 1 UNK -0.0089 4 N 3.8030 -0.0960 0.4510 N.3 1 UNK -0.2198 5 C3 4.7480 -0.5180 -0.5680 C.3 1 UNK 0.0887 6 C4 6.1340 -0.7250 0.0200 C.3 1 UNK 0.0203 7 H 0.4910 0.8120 0.5860 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 3 7 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF03121_H_19 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9730 -0.2160 0.3700 N.4 1 UNK 0.3884 2 C 2.8910 -0.1440 1.9000 C.3 1 UNK -0.0960 3 C1 1.7370 0.3280 -0.2500 C.3 1 UNK -0.1002 4 C2 4.2030 0.5810 -0.0820 C.3 1 UNK -0.0548 5 C3 4.0140 2.0330 0.3290 C.3 1 UNK -0.0224 6 C4 5.4390 -0.0390 0.5500 C.3 1 UNK -0.0224 7 C5 3.1800 -1.6830 -0.0290 C.3 1 UNK -0.0548 8 C6 2.0280 -2.5020 0.5290 C.3 1 UNK -0.0224 9 C7 3.2630 -1.7630 -1.5450 C.3 1 UNK -0.0224 10 H 0.8740 -0.2510 0.1130 H 1 UNK 0.0068 @BOND 1 1 3 1 2 1 4 1 3 1 7 1 4 1 2 1 5 3 10 1 6 4 5 1 7 4 6 1 8 7 9 1 9 7 8 1 @MOLECULE FDBF03121_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2340 0.4300 -0.1150 C.3 1 UNK 0.0729 2 C1 -5.6330 -0.8150 0.6730 C.3 1 UNK 0.0188 3 C2 -6.0950 0.5870 -1.3640 C.3 1 UNK 0.0188 4 C3 -1.5080 0.1660 0.2580 C.3 1 UNK -0.0075 5 C4 -2.9740 0.2540 0.6760 C.3 1 UNK 0.0841 6 N -3.8310 0.3550 -0.4990 N.3 1 UNK -0.2198 7 H -0.8520 0.1040 1.1390 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 4 5 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF03121_H_20 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0090 2 N 2.9730 -0.2160 0.3700 N.3 1 UNK -0.2731 3 C1 2.8910 -0.1440 1.9000 C.3 1 UNK 0.0896 4 C2 1.7370 0.3280 -0.2500 C.3 1 UNK 0.0675 5 C3 4.2030 0.5810 -0.0820 C.3 1 UNK 0.0576 6 C4 4.0140 2.0330 0.3290 C.3 1 UNK 0.0173 7 C5 5.4390 -0.0390 0.5500 C.3 1 UNK 0.0173 8 H -0.4340 -0.1920 -0.1780 H 1 UNK 0.0327 @BOND 1 1 4 1 2 1 8 1 3 2 4 1 4 2 5 1 5 2 3 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF03121_H_21 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0250 2 N 2.9730 -0.2160 0.3700 N.4 1 UNK 0.3868 3 C1 2.8910 -0.1440 1.9000 C.3 1 UNK -0.1006 4 C2 1.7370 0.3280 -0.2500 C.3 1 UNK -0.0774 5 C3 4.2030 0.5810 -0.0820 C.3 1 UNK -0.0583 6 C4 4.0140 2.0330 0.3290 C.3 1 UNK -0.0229 7 C5 5.4390 -0.0390 0.5500 C.3 1 UNK -0.0229 8 H 3.1220 -1.2680 0.0840 H 1 UNK -0.0797 @BOND 1 1 4 1 2 2 4 1 3 2 5 1 4 2 8 1 5 2 3 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF03121_H_22 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0250 2 N 2.9730 -0.2160 0.3700 N.4 1 UNK 0.3868 3 C1 2.8910 -0.1440 1.9000 C.3 1 UNK -0.1006 4 C2 1.7370 0.3280 -0.2500 C.3 1 UNK -0.0774 5 C3 3.1800 -1.6830 -0.0290 C.3 1 UNK -0.0583 6 C4 2.0280 -2.5020 0.5290 C.3 1 UNK -0.0229 7 C5 3.2630 -1.7630 -1.5450 C.3 1 UNK -0.0229 8 H 3.8550 0.3550 0.0460 H 1 UNK -0.0797 @BOND 1 1 4 1 2 2 4 1 3 2 5 1 4 2 8 1 5 2 3 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF03121_H_23 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0487 2 N 2.9730 -0.2160 0.3700 N.4 1 UNK 0.3909 3 C1 2.8910 -0.1440 1.9000 C.3 1 UNK -0.0956 4 C2 1.7370 0.3280 -0.2500 C.3 1 UNK -0.0775 5 C3 4.2030 0.5810 -0.0820 C.3 1 UNK -0.0544 6 C4 4.0140 2.0330 0.3290 C.3 1 UNK -0.0223 7 C5 5.4390 -0.0390 0.5500 C.3 1 UNK -0.0223 8 C6 3.1800 -1.6830 -0.0290 C.3 1 UNK -0.0544 9 C7 2.0280 -2.5020 0.5290 C.3 1 UNK -0.0223 10 C8 3.2630 -1.7630 -1.5450 C.3 1 UNK -0.0223 11 H -0.4340 -0.1920 -0.1780 H 1 UNK 0.0291 @BOND 1 1 4 1 2 1 11 1 3 2 4 1 4 2 5 1 5 2 8 1 6 2 3 1 7 5 6 1 8 5 7 1 9 8 10 1 10 8 9 1 @MOLECULE FDBF03121_H_24 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK 0.0729 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK 0.0188 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0188 4 N -2.5500 2.2990 0.0150 N.3 1 UNK -0.2198 5 C3 -4.1120 0.7960 1.1490 C.3 1 UNK -0.0075 6 C4 -3.4660 2.1720 1.1370 C.3 1 UNK 0.0841 7 H -3.3210 0.0350 1.2250 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 6 1 5 5 6 1 6 5 7 1 @MOLECULE FDBF03121_H_25 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5350 -1.2200 -1.6000 C.3 1 UNK 0.0540 2 C1 3.1360 -0.5680 -2.9190 C.3 1 UNK 0.0171 3 C2 4.0450 -0.1800 -0.6060 C.3 1 UNK 0.0171 4 C3 2.8360 -3.0130 -0.1610 C.3 1 UNK 0.0540 5 C4 3.9880 -2.5330 0.7180 C.3 1 UNK 0.0171 6 C5 3.2540 -4.2150 -1.0030 C.3 1 UNK 0.0171 7 N 2.3860 -1.9350 -1.0420 N.3 1 UNK -0.2996 8 H 1.7270 -1.2410 -0.4980 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 7 1 3 1 3 1 4 4 7 1 5 4 6 1 6 4 5 1 7 7 8 1 @MOLECULE FDBF03121_H_26 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5350 -1.2200 -1.6000 C.3 1 UNK 0.0572 2 C1 3.1360 -0.5680 -2.9190 C.3 1 UNK 0.0173 3 C2 4.0450 -0.1800 -0.6060 C.3 1 UNK 0.0173 4 C3 2.8360 -3.0130 -0.1610 C.3 1 UNK 0.0572 5 C4 3.9880 -2.5330 0.7180 C.3 1 UNK 0.0173 6 C5 3.2540 -4.2150 -1.0030 C.3 1 UNK 0.0173 7 C6 1.5120 -1.0150 -0.3210 C.3 1 UNK 0.0458 8 N 2.3860 -1.9350 -1.0420 N.3 1 UNK -0.2791 9 H 0.4960 -1.4310 -0.2540 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 8 1 3 1 3 1 4 4 8 1 5 4 6 1 6 4 5 1 7 7 8 1 8 7 9 1 @MOLECULE FDBF03121_H_27 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8360 -3.0130 -0.1610 C.3 1 UNK 0.0541 2 C1 3.9880 -2.5330 0.7180 C.3 1 UNK 0.0171 3 C2 3.2540 -4.2150 -1.0030 C.3 1 UNK 0.0171 4 C3 0.0960 -1.5950 -0.2270 C.3 1 UNK 0.0185 5 C4 1.5120 -1.0150 -0.3210 C.3 1 UNK 0.0686 6 N 2.3860 -1.9350 -1.0420 N.3 1 UNK -0.2985 7 H 3.2500 -1.3980 -1.4610 H 1 UNK 0.1232 @BOND 1 1 6 1 2 1 3 1 3 1 2 1 4 4 5 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF03121_H_28 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5350 -1.2200 -1.6000 C.3 1 UNK 0.0541 2 C1 3.1360 -0.5680 -2.9190 C.3 1 UNK 0.0171 3 C2 4.0450 -0.1800 -0.6060 C.3 1 UNK 0.0171 4 C3 0.0960 -1.5950 -0.2270 C.3 1 UNK 0.0185 5 C4 1.5120 -1.0150 -0.3210 C.3 1 UNK 0.0686 6 N 2.3860 -1.9350 -1.0420 N.3 1 UNK -0.2985 7 H 2.7240 -2.7450 -0.3800 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 6 1 3 1 3 1 4 4 5 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF03121_H_29 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1030 0.6430 0.2910 N.3 1 UNK -0.2251 2 C 2.5020 0.3290 0.5260 C.3 1 UNK 0.0188 3 C1 -1.2080 0.0080 0.1040 C.3 1 UNK 0.0509 4 C2 -1.1500 -0.8250 -1.1780 C.3 1 UNK 0.0142 5 C3 1.1430 -0.3630 0.4180 C.3 1 UNK 0.0725 6 C4 0.8630 -1.2580 1.6250 C.3 1 UNK 0.0188 7 H -1.9910 0.7790 0.0720 H 1 UNK 0.0499 @BOND 1 1 3 1 2 1 5 1 3 2 5 1 4 3 4 1 5 3 7 1 6 5 6 1 @MOLECULE FDBF03121_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2996 2 C -3.6040 0.9050 -0.0390 C.3 1 UNK 0.0540 3 C1 -4.4260 -0.3800 -0.0410 C.3 1 UNK 0.0171 4 C2 -3.6630 1.5920 1.3220 C.3 1 UNK 0.0171 5 C3 -2.1630 -0.1170 -1.6670 C.3 1 UNK 0.0540 6 C4 -2.7690 0.7540 -2.7630 C.3 1 UNK 0.0171 7 C5 -0.7220 -0.4930 -2.0020 C.3 1 UNK 0.0171 8 H -1.6180 1.5170 -0.4380 H 1 UNK 0.1232 @BOND 1 1 5 1 2 1 8 1 3 1 2 1 4 2 3 1 5 2 4 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF03121_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2791 2 C -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0458 3 C1 -3.6040 0.9050 -0.0390 C.3 1 UNK 0.0572 4 C2 -4.4260 -0.3800 -0.0410 C.3 1 UNK 0.0173 5 C3 -3.6630 1.5920 1.3220 C.3 1 UNK 0.0173 6 C4 -2.1630 -0.1170 -1.6670 C.3 1 UNK 0.0572 7 C5 -2.7690 0.7540 -2.7630 C.3 1 UNK 0.0173 8 C6 -0.7220 -0.4930 -2.0020 C.3 1 UNK 0.0173 9 H -0.3720 1.5740 -0.6750 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 2 1 3 1 3 1 4 2 9 1 5 3 4 1 6 3 5 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF03121_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2985 2 C 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0185 3 C1 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0686 4 C2 -2.1630 -0.1170 -1.6670 C.3 1 UNK 0.0541 5 C3 -2.7690 0.7540 -2.7630 C.3 1 UNK 0.0171 6 C4 -0.7220 -0.4930 -2.0020 C.3 1 UNK 0.0171 7 H -3.2600 0.8290 -0.1270 H 1 UNK 0.1232 @BOND 1 1 4 1 2 1 3 1 3 1 7 1 4 2 3 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF03121_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2198 2 C 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0075 3 C1 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0841 4 C2 -2.1630 -0.1170 -1.6670 C.3 1 UNK 0.0729 5 C3 -2.7690 0.7540 -2.7630 C.3 1 UNK 0.0188 6 C4 -0.7220 -0.4930 -2.0020 C.3 1 UNK 0.0188 7 H 0.5450 0.8280 -0.0260 H 1 UNK 0.0327 @BOND 1 1 4 1 2 1 3 1 3 2 3 1 4 2 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF03121_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2985 2 C 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0185 3 C1 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0686 4 C2 -3.6040 0.9050 -0.0390 C.3 1 UNK 0.0541 5 C3 -4.4260 -0.3800 -0.0410 C.3 1 UNK 0.0171 6 C4 -3.6630 1.5920 1.3220 C.3 1 UNK 0.0171 7 H -2.1760 0.0600 -1.3510 H 1 UNK 0.1232 @BOND 1 1 7 1 2 1 3 1 3 1 4 1 4 2 3 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF03121_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2198 2 C 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0075 3 C1 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0841 4 C2 -3.6040 0.9050 -0.0390 C.3 1 UNK 0.0729 5 C3 -4.4260 -0.3800 -0.0410 C.3 1 UNK 0.0188 6 C4 -3.6630 1.5920 1.3220 C.3 1 UNK 0.0188 7 H 0.5450 0.8280 -0.0260 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 4 2 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF03121_H_8 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2755 2 C 0.0470 1.4750 -0.7640 C.3 1 UNK -0.0090 3 C1 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0674 4 C2 -3.6040 0.9050 -0.0390 C.3 1 UNK 0.0575 5 C3 -4.4260 -0.3800 -0.0410 C.3 1 UNK 0.0173 6 C4 -3.6630 1.5920 1.3220 C.3 1 UNK 0.0173 7 C5 -2.1630 -0.1170 -1.6670 C.3 1 UNK 0.0575 8 C6 -2.7690 0.7540 -2.7630 C.3 1 UNK 0.0173 9 C7 -0.7220 -0.4930 -2.0020 C.3 1 UNK 0.0173 10 H 0.5450 0.8280 -0.0260 H 1 UNK 0.0327 @BOND 1 1 7 1 2 1 3 1 3 1 4 1 4 2 3 1 5 2 10 1 6 4 5 1 7 4 6 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF03121_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3770 -1.7820 0.2230 C.3 1 UNK 0.0686 2 C1 -4.7400 -2.1920 0.6800 C.3 1 UNK 0.0185 3 N -3.2580 -0.3280 0.1420 N.3 1 UNK -0.2985 4 C2 -1.9000 0.0520 -0.2520 C.3 1 UNK 0.0541 5 C3 -1.5970 -0.5590 -1.6200 C.3 1 UNK 0.0171 6 C4 -0.9180 -0.4200 0.8250 C.3 1 UNK 0.0171 7 H -3.9920 0.0800 -0.5690 H 1 UNK 0.1232 @BOND 1 1 3 1 2 1 2 1 3 3 7 1 4 3 4 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF03122_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2195 2 C 0.7630 0.5450 0.2970 C.3 1 UNK -0.0249 3 C1 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0143 4 C2 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0883 5 C3 -2.1630 -0.1170 -1.6670 C.3 1 UNK 0.0729 6 C4 -2.7690 0.7540 -2.7630 C.3 1 UNK 0.0188 7 C5 -0.7220 -0.4930 -2.0020 C.3 1 UNK 0.0188 8 H 0.3080 -0.4540 0.3750 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 2 8 1 5 3 4 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF03122_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2985 2 C 0.7630 0.5450 0.2970 C.3 1 UNK 0.0015 3 C1 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0171 4 C2 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0685 5 C3 -3.6040 0.9050 -0.0390 C.3 1 UNK 0.0541 6 C4 -4.4260 -0.3800 -0.0410 C.3 1 UNK 0.0171 7 C5 -3.6630 1.5920 1.3220 C.3 1 UNK 0.0171 8 H -2.1760 0.0600 -1.3510 H 1 UNK 0.1232 @BOND 1 1 8 1 2 1 4 1 3 1 5 1 4 2 3 1 5 3 4 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF03122_H_12 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1110 0.6630 1.3060 C.3 1 UNK 0.0015 2 N 2.2670 2.0220 -0.2110 N.3 1 UNK -0.2975 3 C1 0.1930 0.6850 -0.2230 C.3 1 UNK 0.0171 4 C2 2.7600 3.3990 -0.2770 C.3 1 UNK 0.0686 5 C3 1.8580 4.3430 0.5010 C.3 1 UNK 0.0185 6 C4 0.8960 1.9490 -0.7190 C.3 1 UNK 0.0686 7 H 2.9260 1.3470 -0.7770 H 1 UNK 0.1232 @BOND 1 1 3 1 2 2 7 1 3 2 6 1 4 2 4 1 5 3 6 1 6 4 5 1 @MOLECULE FDBF03122_H_13 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7600 3.3990 -0.2770 C.3 1 UNK 0.0722 2 C1 1.8580 4.3430 0.5010 C.3 1 UNK 0.0188 3 C2 3.1410 1.1280 -0.9610 C.3 1 UNK 0.0718 4 N 2.2670 2.0220 -0.2110 N.3 1 UNK -0.2715 5 C3 5.3010 -0.1720 -0.9010 C.3 1 UNK -0.0250 6 C4 4.3760 0.7740 -0.1330 C.3 1 UNK 0.0128 7 C5 0.8960 1.9490 -0.7190 C.3 1 UNK 0.0896 8 H 6.2170 -0.4330 -0.3500 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 2 1 3 3 4 1 4 3 6 1 5 4 7 1 6 5 8 1 7 5 6 1 @MOLECULE FDBF03122_H_14 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7600 3.3990 -0.2770 C.3 1 UNK 0.0719 2 C1 1.8580 4.3430 0.5010 C.3 1 UNK 0.0187 3 C2 3.1410 1.1280 -0.9610 C.3 1 UNK 0.0718 4 N 2.2670 2.0220 -0.2110 N.3 1 UNK -0.2766 5 C3 5.3010 -0.1720 -0.9010 C.3 1 UNK 0.0015 6 C4 4.3760 0.7740 -0.1330 C.3 1 UNK 0.0173 7 C5 0.8960 1.9490 -0.7190 C.3 1 UNK 0.0459 8 H 0.3900 1.0390 -0.3620 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 2 1 3 3 4 1 4 3 6 1 5 4 7 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF03122_H_15 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7800 0.5230 -0.5440 N.3 1 UNK -0.2237 2 C 3.0500 0.5160 0.1830 C.3 1 UNK 0.0509 3 C1 0.6580 0.5290 0.3810 C.3 1 UNK 0.0883 4 C2 -0.6590 0.5340 -0.3890 C.3 1 UNK 0.0203 5 C3 3.1640 -0.7230 1.0920 C.3 1 UNK 0.0131 6 C4 3.1040 -2.0440 0.3350 C.3 1 UNK 0.0011 7 H 3.8730 0.5520 -0.5460 H 1 UNK 0.0499 @BOND 1 1 2 1 2 1 3 1 3 2 7 1 4 2 5 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF03122_H_16 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5640 -1.7150 0.2160 C.3 1 UNK -0.0090 2 C1 -2.3210 -2.2000 -0.5390 C.3 1 UNK 0.0676 3 C2 0.4430 -3.2050 0.5930 C.3 1 UNK 0.0160 4 C3 1.8320 -3.8420 0.4930 C.3 1 UNK 0.0014 5 C4 -0.0750 -3.2680 2.0330 C.3 1 UNK 0.0014 6 N -1.9520 -3.5450 -0.0930 N.3 1 UNK -0.2718 7 C5 -2.8260 -4.5430 -0.7120 C.3 1 UNK 0.0896 8 C6 -0.5550 -3.8230 -0.4030 C.3 1 UNK 0.0721 9 H -3.8820 -0.7100 -0.0990 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 9 1 3 2 6 1 4 3 8 1 5 3 4 1 6 3 5 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF03122_H_17 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5640 -1.7150 0.2160 C.3 1 UNK 0.0188 2 C1 -2.3210 -2.2000 -0.5390 C.3 1 UNK 0.0722 3 C2 0.4430 -3.2050 0.5930 C.3 1 UNK -0.0043 4 C3 1.8320 -3.8420 0.4930 C.3 1 UNK -0.0029 5 C4 -0.0750 -3.2680 2.0330 C.3 1 UNK -0.0029 6 N -1.9520 -3.5450 -0.0930 N.3 1 UNK -0.2718 7 C5 -2.8260 -4.5430 -0.7120 C.3 1 UNK 0.0896 8 C6 -0.5550 -3.8230 -0.4030 C.3 1 UNK 0.0681 9 H 0.5410 -2.1440 0.3170 H 1 UNK 0.0332 @BOND 1 1 2 1 2 2 6 1 3 3 8 1 4 3 9 1 5 3 4 1 6 3 5 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF03122_H_18 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3580 -0.0690 -1.9190 C.3 1 UNK 0.0510 2 C1 -2.0460 -0.5230 -3.1910 C.3 1 UNK 0.0142 3 N 0.0620 -0.3740 -1.9550 N.3 1 UNK -0.2237 4 C2 2.2210 -0.2860 -0.7410 C.3 1 UNK 0.0188 5 C3 0.7220 0.0530 -0.7270 C.3 1 UNK 0.0883 6 C4 2.9930 0.1040 0.5280 C.3 1 UNK 0.0015 7 H -1.7770 -0.6030 -1.0540 H 1 UNK 0.0499 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 3 5 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF03122_H_19 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6370 -1.9030 -1.2980 C.3 1 UNK 0.0173 2 N 0.3800 -3.2140 -0.7030 N.3 1 UNK -0.2718 3 C1 0.9820 -4.5410 -0.8470 C.3 1 UNK 0.0896 4 C2 -0.6590 -3.0100 -1.7040 C.3 1 UNK 0.0721 5 C3 2.1360 -1.9900 0.5230 C.3 1 UNK -0.0090 6 C4 1.4090 -2.1770 -0.8080 C.3 1 UNK 0.0676 7 C5 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0015 8 H 2.9000 -1.2010 0.4590 H 1 UNK 0.0327 @BOND 1 1 4 1 2 1 7 1 3 2 4 1 4 2 3 1 5 2 6 1 6 5 6 1 7 5 8 1 @MOLECULE FDBF03122_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1300 -0.5530 0.5450 C.3 1 UNK -0.0249 2 C1 -1.8890 1.7580 -0.6090 C.3 1 UNK 0.0884 3 C2 -2.1470 0.2510 -0.7620 C.3 1 UNK 0.0143 4 N -0.5740 2.0250 -0.0390 N.3 1 UNK -0.2181 5 C3 0.4790 1.4640 -0.8680 C.3 1 UNK 0.0887 6 C4 0.4580 2.0670 -2.2590 C.3 1 UNK 0.0203 7 H -2.3620 -1.6200 0.4130 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 7 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF03122_H_20 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6370 -1.9030 -1.2980 C.3 1 UNK 0.0128 2 N 0.3800 -3.2140 -0.7030 N.3 1 UNK -0.2715 3 C1 0.9820 -4.5410 -0.8470 C.3 1 UNK 0.0896 4 C2 -0.6590 -3.0100 -1.7040 C.3 1 UNK 0.0718 5 C3 2.1360 -1.9900 0.5230 C.3 1 UNK 0.0188 6 C4 1.4090 -2.1770 -0.8080 C.3 1 UNK 0.0722 7 C5 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0250 8 H -3.1080 -1.4590 0.3370 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 7 1 3 2 4 1 4 2 3 1 5 2 6 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF03122_H_21 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2150 -1.6310 -1.3170 C.3 1 UNK 0.0510 2 C1 0.3170 -2.3710 -2.5270 C.3 1 UNK 0.0142 3 N 0.4410 -2.0770 -0.1010 N.3 1 UNK -0.2237 4 C2 2.1960 -0.3450 -0.3600 C.3 1 UNK 0.0188 5 C3 1.8780 -1.8360 -0.1600 C.3 1 UNK 0.0883 6 C4 3.6890 -0.0010 -0.4610 C.3 1 UNK 0.0015 7 H -1.2880 -1.8370 -1.1940 H 1 UNK 0.0499 @BOND 1 1 2 1 2 1 7 1 3 1 3 1 4 3 5 1 5 4 6 1 6 4 5 1 @MOLECULE FDBF03122_H_22 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9440 -0.3200 -0.4730 C.3 1 UNK 0.0541 2 C1 4.8300 -0.7160 0.7050 C.3 1 UNK 0.0171 3 C2 4.0190 1.1810 -0.7360 C.3 1 UNK 0.0171 4 C3 -0.3210 0.0240 0.0230 C.3 1 UNK 0.0015 5 C4 2.0560 -0.0340 0.9850 C.3 1 UNK 0.0685 6 C5 0.5830 -0.3900 1.2140 C.3 1 UNK 0.0171 7 N 2.5550 -0.7010 -0.2130 N.3 1 UNK -0.2985 8 H 2.4700 -1.7930 -0.1120 H 1 UNK 0.1232 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 4 6 1 5 5 7 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF03122_H_23 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3210 0.0240 0.0230 C.3 1 UNK 0.0015 2 C1 2.4420 -2.1540 -0.0780 C.3 1 UNK 0.0541 3 C2 3.2550 -2.6380 1.1190 C.3 1 UNK 0.0171 4 C3 2.9130 -2.8210 -1.3660 C.3 1 UNK 0.0171 5 C4 2.0560 -0.0340 0.9850 C.3 1 UNK 0.0685 6 C5 0.5830 -0.3900 1.2140 C.3 1 UNK 0.0171 7 N 2.5550 -0.7010 -0.2130 N.3 1 UNK -0.2985 8 H 3.5990 -0.4150 -0.4080 H 1 UNK 0.1232 @BOND 1 1 6 1 2 2 4 1 3 2 7 1 4 2 3 1 5 5 7 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF03122_H_24 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4020 3.2590 -0.9340 C.3 1 UNK 0.0158 2 C1 2.4230 4.0950 0.3460 C.3 1 UNK 0.0014 3 C2 2.9260 4.0730 -2.1180 C.3 1 UNK 0.0014 4 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.2975 5 C3 0.2150 0.8140 1.0230 C.3 1 UNK 0.0185 6 C4 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0686 7 C5 3.1490 1.9290 -0.7740 C.3 1 UNK 0.0685 8 H 3.2310 0.4360 0.8700 H 1 UNK 0.1232 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 4 7 1 5 4 6 1 6 4 8 1 7 5 6 1 @MOLECULE FDBF03122_H_25 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4020 3.2590 -0.9340 C.3 1 UNK 0.0174 2 C1 2.4230 4.0950 0.3460 C.3 1 UNK 0.0015 3 C2 2.9260 4.0730 -2.1180 C.3 1 UNK 0.0015 4 N 2.5540 1.0880 0.2980 N.3 1 UNK -0.2184 5 C3 0.2150 0.8140 1.0230 C.3 1 UNK -0.0075 6 C4 1.2310 0.5450 -0.0900 C.3 1 UNK 0.0842 7 C5 3.1490 1.9290 -0.7740 C.3 1 UNK 0.0886 8 H -0.1100 1.8640 0.9740 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 4 7 1 5 4 6 1 6 5 6 1 7 5 8 1 @MOLECULE FDBF03122_H_26 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK 0.0128 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK -0.0250 3 N 2.9730 -0.2160 0.3700 N.3 1 UNK -0.2728 4 C2 2.8910 -0.1440 1.9000 C.3 1 UNK 0.0896 5 C3 1.7370 0.3280 -0.2500 C.3 1 UNK 0.0718 6 C4 3.1800 -1.6830 -0.0290 C.3 1 UNK 0.0576 7 C5 2.0280 -2.5020 0.5290 C.3 1 UNK 0.0173 8 C6 3.2630 -1.7630 -1.5450 C.3 1 UNK 0.0173 9 H -1.6590 -0.7260 -0.0020 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 2 9 1 4 3 5 1 5 3 6 1 6 3 4 1 7 6 8 1 8 6 7 1 @MOLECULE FDBF03122_H_27 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0228 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK -0.0022 3 N 2.9730 -0.2160 0.3700 N.4 1 UNK 0.3868 4 C2 2.8910 -0.1440 1.9000 C.3 1 UNK -0.1006 5 C3 1.7370 0.3280 -0.2500 C.3 1 UNK -0.0774 6 C4 3.1800 -1.6830 -0.0290 C.3 1 UNK -0.0583 7 C5 2.0280 -2.5020 0.5290 C.3 1 UNK -0.0229 8 C6 3.2630 -1.7630 -1.5450 C.3 1 UNK -0.0229 9 H 3.8550 0.3550 0.0460 H 1 UNK -0.0797 @BOND 1 1 2 1 2 1 5 1 3 3 5 1 4 3 6 1 5 3 9 1 6 3 4 1 7 6 8 1 8 6 7 1 @MOLECULE FDBF03122_H_28 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0228 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK -0.0022 3 N 2.9730 -0.2160 0.3700 N.4 1 UNK 0.3868 4 C2 2.8910 -0.1440 1.9000 C.3 1 UNK -0.1006 5 C3 1.7370 0.3280 -0.2500 C.3 1 UNK -0.0774 6 C4 4.2030 0.5810 -0.0820 C.3 1 UNK -0.0583 7 C5 4.0140 2.0330 0.3290 C.3 1 UNK -0.0229 8 C6 5.4390 -0.0390 0.5500 C.3 1 UNK -0.0229 9 H 3.1220 -1.2680 0.0840 H 1 UNK -0.0797 @BOND 1 1 2 1 2 1 5 1 3 3 5 1 4 3 6 1 5 3 9 1 6 3 4 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF03122_H_29 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5350 -1.2200 -1.6000 C.3 1 UNK 0.0541 2 C1 3.1360 -0.5680 -2.9190 C.3 1 UNK 0.0171 3 C2 4.0450 -0.1800 -0.6060 C.3 1 UNK 0.0171 4 C3 -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0015 5 C4 0.0960 -1.5950 -0.2270 C.3 1 UNK 0.0171 6 C5 1.5120 -1.0150 -0.3210 C.3 1 UNK 0.0685 7 N 2.3860 -1.9350 -1.0420 N.3 1 UNK -0.2985 8 H 2.7240 -2.7450 -0.3800 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 7 1 3 1 3 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF03122_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2340 0.4300 -0.1150 C.3 1 UNK 0.0729 2 C1 -5.6330 -0.8150 0.6730 C.3 1 UNK 0.0188 3 C2 -6.0950 0.5870 -1.3640 C.3 1 UNK 0.0188 4 C3 -1.5080 0.1660 0.2580 C.3 1 UNK 0.0143 5 C4 -2.9740 0.2540 0.6760 C.3 1 UNK 0.0883 6 C5 -0.5980 0.0810 1.4800 C.3 1 UNK -0.0249 7 N -3.8310 0.3550 -0.4990 N.3 1 UNK -0.2195 8 H 0.4580 -0.0070 1.1840 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 @MOLECULE FDBF03122_H_30 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8360 -3.0130 -0.1610 C.3 1 UNK 0.0541 2 C1 3.9880 -2.5330 0.7180 C.3 1 UNK 0.0171 3 C2 3.2540 -4.2150 -1.0030 C.3 1 UNK 0.0171 4 C3 -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0015 5 C4 0.0960 -1.5950 -0.2270 C.3 1 UNK 0.0171 6 C5 1.5120 -1.0150 -0.3210 C.3 1 UNK 0.0685 7 N 2.3860 -1.9350 -1.0420 N.3 1 UNK -0.2985 8 H 3.2500 -1.3980 -1.4610 H 1 UNK 0.1232 @BOND 1 1 7 1 2 1 3 1 3 1 2 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF03122_H_31 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK -0.0050 2 N 8.5350 -6.4050 0.0180 N.3 1 UNK -0.2184 3 C1 9.0870 -5.7600 -1.1840 C.3 1 UNK 0.0844 4 C2 9.8360 -3.7730 0.2020 C.3 1 UNK -0.0031 5 C3 6.2620 -5.9220 0.8360 C.3 1 UNK 0.0203 6 C4 7.1100 -6.6880 -0.1960 C.3 1 UNK 0.0887 7 H 7.9790 -3.9000 -0.9610 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 7 1 3 1 4 1 4 2 3 1 5 2 6 1 6 5 6 1 @MOLECULE FDBF03122_H_32 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7240 1.9240 0.6190 C.3 1 UNK 0.0171 2 C1 -1.2210 3.2150 -0.0160 C.3 1 UNK 0.0015 3 C2 -2.0380 -1.6250 -0.5660 C.3 1 UNK 0.0686 4 C3 -2.4210 -2.9090 0.1400 C.3 1 UNK 0.0185 5 N -2.0750 -0.4820 0.3440 N.3 1 UNK -0.2975 6 C4 -1.6450 0.7350 -0.3470 C.3 1 UNK 0.0686 7 H -3.0850 -0.3520 0.7590 H 1 UNK 0.1232 @BOND 1 1 6 1 2 1 2 1 3 3 4 1 4 3 5 1 5 5 6 1 6 5 7 1 @MOLECULE FDBF03122_H_33 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7240 1.9240 0.6190 C.3 1 UNK 0.0116 2 C1 -1.2210 3.2150 -0.0160 C.3 1 UNK 0.0011 3 C2 -2.0380 -1.6250 -0.5660 C.3 1 UNK 0.0719 4 C3 -2.4210 -2.9090 0.1400 C.3 1 UNK 0.0187 5 N -2.0750 -0.4820 0.3440 N.3 1 UNK -0.2765 6 C4 -1.6450 0.7350 -0.3470 C.3 1 UNK 0.0353 7 C5 -3.4180 -0.3090 0.8950 C.3 1 UNK 0.0893 8 H -0.6180 0.5370 -0.6870 H 1 UNK 0.0484 @BOND 1 1 6 1 2 1 2 1 3 3 4 1 4 3 5 1 5 5 6 1 6 5 7 1 7 6 8 1 @MOLECULE FDBF03122_H_34 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7240 1.9240 0.6190 C.3 1 UNK 0.0173 2 C1 -1.2210 3.2150 -0.0160 C.3 1 UNK 0.0015 3 C2 -2.0380 -1.6250 -0.5660 C.3 1 UNK 0.0719 4 C3 -2.4210 -2.9090 0.1400 C.3 1 UNK 0.0187 5 N -2.0750 -0.4820 0.3440 N.3 1 UNK -0.2766 6 C4 -1.6450 0.7350 -0.3470 C.3 1 UNK 0.0718 7 C5 -3.4180 -0.3090 0.8950 C.3 1 UNK 0.0459 8 H -4.1430 -0.1350 0.0860 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 2 1 3 3 4 1 4 3 5 1 5 5 6 1 6 5 7 1 7 7 8 1 @MOLECULE FDBF03122_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2990 -1.0820 0.2270 C.3 1 UNK 0.0725 2 C1 -2.9620 -1.9590 -0.9760 C.3 1 UNK 0.0188 3 C2 -4.7680 -1.2210 0.6120 C.3 1 UNK 0.0188 4 C3 -1.3000 1.9630 -0.6960 C.3 1 UNK 0.0131 5 C4 -2.1640 2.5080 -1.8280 C.3 1 UNK 0.0011 6 C5 -1.5800 0.4810 -0.3780 C.3 1 UNK 0.0509 7 N -3.0050 0.3100 -0.0670 N.3 1 UNK -0.2251 8 H -0.9740 0.0920 0.4540 H 1 UNK 0.0499 @BOND 1 1 2 1 2 1 7 1 3 1 3 1 4 4 5 1 5 4 6 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF03122_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5850 -2.0260 -0.9440 C.3 1 UNK 0.0188 2 C1 4.5520 -2.4500 -2.0390 C.3 1 UNK 0.0015 3 C2 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0887 4 C3 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0842 5 C4 0.3150 -0.2400 1.1290 C.3 1 UNK -0.0075 6 N 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2184 7 H -0.7060 -0.5910 0.9160 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 3 1 3 3 6 1 4 4 6 1 5 4 5 1 6 5 7 1 @MOLECULE FDBF03122_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5850 -2.0260 -0.9440 C.3 1 UNK 0.0171 2 C1 4.5520 -2.4500 -2.0390 C.3 1 UNK 0.0015 3 C2 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0686 4 C3 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0686 5 C4 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0185 6 N 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2975 7 H 2.6700 0.9620 0.4500 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 3 1 3 3 6 1 4 4 6 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF03122_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0980 1.7820 0.8200 C.3 1 UNK 0.0171 2 C1 4.1530 3.2840 1.0580 C.3 1 UNK 0.0015 3 C2 2.6780 1.3220 0.5010 C.3 1 UNK 0.0686 4 C3 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0686 5 C4 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0185 6 N 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2975 7 H 3.3400 -0.4140 -0.5090 H 1 UNK 0.1232 @BOND 1 1 3 1 2 1 2 1 3 3 6 1 4 4 6 1 5 4 5 1 6 6 7 1 @MOLECULE FDBF03122_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0980 1.7820 0.8200 C.3 1 UNK 0.0173 2 C1 4.1530 3.2840 1.0580 C.3 1 UNK 0.0015 3 C2 2.6780 1.3220 0.5010 C.3 1 UNK 0.0718 4 C3 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0459 5 C4 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0719 6 C5 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0187 7 N 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2766 8 H 3.5810 -1.6020 -0.8970 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 2 1 3 3 7 1 4 4 8 1 5 4 7 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF03122_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5850 -2.0260 -0.9440 C.3 1 UNK 0.0173 2 C1 4.5520 -2.4500 -2.0390 C.3 1 UNK 0.0015 3 C2 2.6780 1.3220 0.5010 C.3 1 UNK 0.0459 4 C3 3.5680 -0.5080 -0.7750 C.3 1 UNK 0.0718 5 C4 1.2920 -0.5730 -0.0090 C.3 1 UNK 0.0719 6 C5 0.3150 -0.2400 1.1290 C.3 1 UNK 0.0187 7 N 2.6470 -0.1270 0.2960 N.3 1 UNK -0.2766 8 H 3.7010 1.6540 0.7310 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 4 1 3 3 7 1 4 3 8 1 5 4 7 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF03122_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2180 0.5970 -0.3920 N.3 1 UNK -0.2985 2 C 0.7630 0.5450 0.2970 C.3 1 UNK 0.0015 3 C1 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0171 4 C2 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0685 5 C3 -2.1630 -0.1170 -1.6670 C.3 1 UNK 0.0541 6 C4 -2.7690 0.7540 -2.7630 C.3 1 UNK 0.0171 7 C5 -0.7220 -0.4930 -2.0020 C.3 1 UNK 0.0171 8 H -3.2600 0.8290 -0.1270 H 1 UNK 0.1232 @BOND 1 1 5 1 2 1 4 1 3 1 8 1 4 2 3 1 5 3 4 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF03123_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0182 2 C1 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0041 3 C2 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0003 4 C3 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0000 5 C4 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0003 6 C5 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0041 7 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2717 8 C6 0.6270 1.3390 1.6380 C.2 1 UNK 0.2599 9 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0878 10 C7 0.7630 0.5450 0.2970 C.3 1 UNK 0.0723 11 C8 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0088 12 C9 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0005 13 H 1.8200 0.3930 0.0330 H 1 UNK 0.0450 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 10 1 10 8 9 am 11 10 11 1 12 10 13 1 13 11 12 1 @MOLECULE FDBF03123_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1200 -0.8670 0.4070 C.ar 1 UNK -0.0138 2 C1 0.6340 -1.8600 -0.3750 C.ar 1 UNK -0.0038 3 C2 0.0580 -3.1260 -0.2770 C.ar 1 UNK -0.0003 4 C3 -1.0060 -3.3430 0.5980 C.ar 1 UNK -0.0000 5 C4 -1.4940 -2.2920 1.3760 C.ar 1 UNK -0.0003 6 C5 -0.9170 -1.0260 1.2780 C.ar 1 UNK -0.0038 7 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2713 8 C6 0.6270 1.3390 1.6380 C.2 1 UNK 0.2643 9 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0875 10 C7 0.7630 0.5450 0.2970 C.3 1 UNK 0.1017 11 C8 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0091 12 C9 -1.4210 1.8190 -0.4540 C.3 1 UNK -0.0256 13 H -2.0210 0.8990 -0.4070 H 1 UNK 0.0313 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 10 1 10 8 9 am 11 10 11 1 12 11 12 1 13 12 13 1 @MOLECULE FDBF03123_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2030 0.6060 -2.6900 O.2 1 UNK -0.2717 2 C 0.5310 -0.3060 -1.9310 C.2 1 UNK 0.2599 3 N 0.7160 -1.5960 -2.3900 N.am 1 UNK -0.0878 4 C1 -0.7740 -0.4210 0.1660 C.3 1 UNK 0.0088 5 C2 0.6800 -0.1320 -0.3830 C.3 1 UNK 0.0723 6 C3 1.2000 1.2870 -0.0190 C.ar 1 UNK -0.0182 7 C4 2.0380 1.9010 -0.9030 C.ar 1 UNK -0.0041 8 C5 2.5050 3.1740 -0.5770 C.ar 1 UNK -0.0003 9 C6 2.1130 3.7760 0.6190 C.ar 1 UNK -0.0000 10 C7 1.2540 3.1040 1.4890 C.ar 1 UNK -0.0003 11 C8 0.7870 1.8300 1.1620 C.ar 1 UNK -0.0041 12 C9 -1.8610 0.5580 -0.3150 C.3 1 UNK 0.0005 13 H 1.4020 -0.8520 0.0290 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 4 5 1 5 4 12 1 6 5 6 1 7 5 13 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03123_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2030 0.6060 -2.6900 O.2 1 UNK -0.2717 2 C 0.5310 -0.3060 -1.9310 C.2 1 UNK 0.2599 3 N 0.7160 -1.5960 -2.3900 N.am 1 UNK -0.0878 4 C1 -0.7740 -0.4210 0.1660 C.3 1 UNK 0.0088 5 C2 0.6800 -0.1320 -0.3830 C.3 1 UNK 0.0723 6 C3 -1.8610 0.5580 -0.3150 C.3 1 UNK 0.0005 7 C4 1.7020 -1.1510 0.2010 C.ar 1 UNK -0.0182 8 C5 2.9900 -1.0770 -0.2410 C.ar 1 UNK -0.0041 9 C6 3.9060 -1.9900 0.2820 C.ar 1 UNK -0.0003 10 C7 3.4910 -2.9330 1.2220 C.ar 1 UNK -0.0000 11 C8 2.1600 -2.9640 1.6390 C.ar 1 UNK -0.0003 12 C9 1.2440 -2.0520 1.1160 C.ar 1 UNK -0.0041 13 H 1.0480 0.8720 -0.1260 H 1 UNK 0.0450 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 4 5 1 5 4 6 1 6 5 13 1 7 5 7 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03123_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2030 0.6060 -2.6900 O.2 1 UNK -0.2713 2 C 0.5310 -0.3060 -1.9310 C.2 1 UNK 0.2643 3 N 0.7160 -1.5960 -2.3900 N.am 1 UNK -0.0875 4 C1 -0.7740 -0.4210 0.1660 C.3 1 UNK 0.0091 5 C2 0.6800 -0.1320 -0.3830 C.3 1 UNK 0.1017 6 C3 -1.8610 0.5580 -0.3150 C.3 1 UNK -0.0256 7 C4 1.7020 -1.1510 0.2010 C.ar 1 UNK -0.0138 8 C5 2.9900 -1.0770 -0.2410 C.ar 1 UNK -0.0038 9 C6 3.9060 -1.9900 0.2820 C.ar 1 UNK -0.0003 10 C7 3.4910 -2.9330 1.2220 C.ar 1 UNK -0.0000 11 C8 2.1600 -2.9640 1.6390 C.ar 1 UNK -0.0003 12 C9 1.2440 -2.0520 1.1160 C.ar 1 UNK -0.0038 13 H -2.8490 0.3010 0.0940 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 13 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03124_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1470 -0.5440 -0.0870 C.ar 1 UNK -0.0144 2 C1 4.4750 -1.1270 1.0950 C.ar 1 UNK -0.0038 3 C2 5.7910 -1.5640 1.2470 C.ar 1 UNK -0.0003 4 C3 6.7070 -1.3930 0.2080 C.ar 1 UNK -0.0000 5 C4 6.3060 -0.7860 -0.9820 C.ar 1 UNK -0.0003 6 C5 4.9900 -0.3500 -1.1340 C.ar 1 UNK -0.0038 7 C6 2.5770 1.4270 0.2380 C.ar 1 UNK -0.0144 8 C7 2.7980 2.4070 -0.6780 C.ar 1 UNK -0.0038 9 C8 2.7170 3.7280 -0.2360 C.ar 1 UNK -0.0003 10 C9 2.4190 3.9990 1.0990 C.ar 1 UNK -0.0000 11 C10 2.2020 2.9500 1.9920 C.ar 1 UNK -0.0003 12 C11 2.2830 1.6290 1.5500 C.ar 1 UNK -0.0038 13 O 2.7870 -1.0230 -2.5370 O.2 1 UNK -0.2713 14 C12 2.3180 -0.1680 -1.7850 C.2 1 UNK 0.2637 15 N 1.3970 0.7580 -2.2300 N.am 1 UNK -0.0875 16 C13 2.6670 -0.0540 -0.2580 C.3 1 UNK 0.0911 17 H 1.9390 -0.6740 0.2850 H 1 UNK 0.0494 @BOND 1 1 6 ar 2 1 16 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 16 1 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 2 16 14 15 am 17 14 16 1 18 16 17 1 @MOLECULE FDBF03124_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0094 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK 0.1056 3 C2 -1.9920 -1.0000 0.1500 C.ar 1 UNK -0.0110 4 C3 -3.2430 -0.8170 -0.3600 C.ar 1 UNK -0.0035 5 C4 -4.2590 -1.6530 0.1030 C.ar 1 UNK -0.0003 6 C5 -3.9760 -2.6320 1.0550 C.ar 1 UNK -0.0000 7 C6 -2.6770 -2.7760 1.5430 C.ar 1 UNK -0.0003 8 C7 -1.6610 -1.9400 1.0790 C.ar 1 UNK -0.0035 9 C8 -1.2790 1.3900 -0.0180 C.ar 1 UNK -0.0110 10 C9 -0.8880 1.8900 1.1900 C.ar 1 UNK -0.0035 11 C10 -1.2660 3.1960 1.5030 C.ar 1 UNK -0.0003 12 C11 -2.0170 3.9410 0.5950 C.ar 1 UNK -0.0000 13 C12 -2.3900 3.3820 -0.6270 C.ar 1 UNK -0.0003 14 C13 -2.0130 2.0760 -0.9400 C.ar 1 UNK -0.0035 15 O -0.1970 0.6450 -2.6370 O.2 1 UNK -0.2710 16 C14 -0.6400 -0.2410 -1.9070 C.2 1 UNK 0.2671 17 N -0.9060 -1.5080 -2.3910 N.am 1 UNK -0.0873 18 H 1.3970 0.1000 -0.1070 H 1 UNK 0.0324 @BOND 1 1 2 1 2 1 18 1 3 2 16 1 4 2 9 1 5 2 3 1 6 3 4 ar 7 3 8 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 14 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 2 19 16 17 am @MOLECULE FDBF03124_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2030 0.6060 -2.6900 O.2 1 UNK -0.2710 2 C 0.5310 -0.3060 -1.9310 C.2 1 UNK 0.2671 3 N 0.7160 -1.5960 -2.3900 N.am 1 UNK -0.0873 4 C1 -0.7740 -0.4210 0.1660 C.3 1 UNK -0.0094 5 C2 0.6800 -0.1320 -0.3830 C.3 1 UNK 0.1056 6 C3 1.2000 1.2870 -0.0190 C.ar 1 UNK -0.0110 7 C4 2.0380 1.9010 -0.9030 C.ar 1 UNK -0.0035 8 C5 2.5050 3.1740 -0.5770 C.ar 1 UNK -0.0003 9 C6 2.1130 3.7760 0.6190 C.ar 1 UNK -0.0000 10 C7 1.2540 3.1040 1.4890 C.ar 1 UNK -0.0003 11 C8 0.7870 1.8300 1.1620 C.ar 1 UNK -0.0035 12 C9 1.7020 -1.1510 0.2010 C.ar 1 UNK -0.0110 13 C10 2.9900 -1.0770 -0.2410 C.ar 1 UNK -0.0035 14 C11 3.9060 -1.9900 0.2820 C.ar 1 UNK -0.0003 15 C12 3.4910 -2.9330 1.2220 C.ar 1 UNK -0.0000 16 C13 2.1600 -2.9640 1.6390 C.ar 1 UNK -0.0003 17 C14 1.2440 -2.0520 1.1160 C.ar 1 UNK -0.0035 18 H -1.5500 0.2780 -0.1780 H 1 UNK 0.0324 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 4 5 1 5 4 18 1 6 5 6 1 7 5 12 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF03125_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3580 -0.1100 0.1540 N.3 1 UNK -0.2644 2 C -1.2690 1.2410 -0.3990 C.3 1 UNK 0.0901 3 C1 -0.2860 -0.3380 1.1220 C.3 1 UNK 0.0469 4 C2 -3.7440 -0.1530 -0.1990 C.1 1 UNK -0.0599 5 C3 -4.6330 -0.0170 -0.9950 C.1 1 UNK -0.0127 6 C4 -2.6640 -0.3220 0.7780 C.3 1 UNK 0.1506 7 H 0.7080 -0.2290 0.6660 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 6 1 3 1 3 1 4 3 7 1 5 4 5 3 6 4 6 1 @MOLECULE FDBF03127_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5150 2.3130 1.8290 O.3 1 UNK -0.2212 2 C 0.6610 2.0730 1.0610 C.3 1 UNK 0.1736 3 C1 0.5690 2.9070 -0.2120 C.3 1 UNK 0.0374 4 O1 -1.5820 -0.5280 1.9420 O.2 1 UNK -0.2719 5 C2 -1.4170 -0.4790 0.7260 C.2 1 UNK 0.2559 6 N -0.3020 0.0240 0.0780 N.am 1 UNK -0.2016 7 N1 -3.2440 -1.9850 0.4650 N.3 1 UNK -0.2656 8 C3 -2.4610 -0.9570 -0.2310 C.3 1 UNK 0.1362 9 C4 -3.4510 0.1560 -0.5800 C.3 1 UNK 0.0225 10 C5 -4.7730 -0.3020 0.0330 C.3 1 UNK -0.0045 11 C6 -4.6320 -1.8170 0.0310 C.3 1 UNK 0.0683 12 C7 -2.7520 -3.3360 0.2290 C.3 1 UNK 0.0900 13 C8 0.8390 0.5700 0.7760 C.3 1 UNK 0.1479 14 H -5.6570 0.0550 -0.5140 H 1 UNK 0.0330 @BOND 1 1 2 1 2 2 3 1 3 2 13 1 4 4 5 2 5 5 8 1 6 5 6 am 7 6 13 1 8 7 8 1 9 7 11 1 10 7 12 1 11 8 9 1 12 9 10 1 13 10 14 1 14 10 11 1 @MOLECULE FDBF03127_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5150 2.3130 1.8290 O.3 1 UNK -0.2217 2 C 0.6610 2.0730 1.0610 C.3 1 UNK 0.1679 3 C1 0.5690 2.9070 -0.2120 C.3 1 UNK 0.0370 4 O1 -1.5820 -0.5280 1.9420 O.2 1 UNK -0.2719 5 C2 -1.4170 -0.4790 0.7260 C.2 1 UNK 0.2556 6 N -0.3020 0.0240 0.0780 N.am 1 UNK -0.2078 7 N1 -3.2440 -1.9850 0.4650 N.3 1 UNK -0.2653 8 C3 -2.4610 -0.9570 -0.2310 C.3 1 UNK 0.1365 9 C4 -3.4510 0.1560 -0.5800 C.3 1 UNK 0.0268 10 C5 -4.7730 -0.3020 0.0330 C.3 1 UNK 0.0192 11 C6 -4.6320 -1.8170 0.0310 C.3 1 UNK 0.0726 12 C7 -2.7520 -3.3360 0.2290 C.3 1 UNK 0.0900 13 C8 0.8390 0.5700 0.7760 C.3 1 UNK 0.1040 14 H 1.7570 0.3550 0.2080 H 1 UNK 0.0570 @BOND 1 1 2 1 2 2 3 1 3 2 13 1 4 4 5 2 5 5 8 1 6 5 6 am 7 6 13 1 8 7 8 1 9 7 11 1 10 7 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 13 14 1 @MOLECULE FDBF03127_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5150 2.3130 1.8290 O.3 1 UNK -0.2212 2 C 0.6610 2.0730 1.0610 C.3 1 UNK 0.1736 3 C1 0.5690 2.9070 -0.2120 C.3 1 UNK 0.0374 4 O1 -1.5820 -0.5280 1.9420 O.2 1 UNK -0.2719 5 C2 -1.4170 -0.4790 0.7260 C.2 1 UNK 0.2559 6 N -0.3020 0.0240 0.0780 N.am 1 UNK -0.2016 7 C3 -5.9950 0.1910 -0.7230 C.3 1 UNK -0.0249 8 N1 -3.2440 -1.9850 0.4650 N.3 1 UNK -0.2653 9 C4 -2.4610 -0.9570 -0.2310 C.3 1 UNK 0.1365 10 C5 -3.4510 0.1560 -0.5800 C.3 1 UNK 0.0264 11 C6 -4.7730 -0.3020 0.0330 C.3 1 UNK 0.0136 12 C7 -4.6320 -1.8170 0.0310 C.3 1 UNK 0.0722 13 C8 -2.7520 -3.3360 0.2290 C.3 1 UNK 0.0900 14 C9 0.8390 0.5700 0.7760 C.3 1 UNK 0.1479 15 H -6.0190 1.2900 -0.7780 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 3 1 3 2 14 1 4 4 5 2 5 5 9 1 6 5 6 am 7 6 14 1 8 7 15 1 9 7 11 1 10 8 9 1 11 8 12 1 12 8 13 1 13 9 10 1 14 10 11 1 15 11 12 1 @MOLECULE FDBF03127_H_4 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5150 2.3130 1.8290 O.3 1 UNK -0.2217 2 C 0.6610 2.0730 1.0610 C.3 1 UNK 0.1679 3 C1 0.5690 2.9070 -0.2120 C.3 1 UNK 0.0370 4 O1 -1.5820 -0.5280 1.9420 O.2 1 UNK -0.2719 5 C2 -1.4170 -0.4790 0.7260 C.2 1 UNK 0.2556 6 N -0.3020 0.0240 0.0780 N.am 1 UNK -0.2078 7 C3 -5.9950 0.1910 -0.7230 C.3 1 UNK 0.0015 8 N1 -3.2440 -1.9850 0.4650 N.3 1 UNK -0.2653 9 C4 -2.4610 -0.9570 -0.2310 C.3 1 UNK 0.1365 10 C5 -3.4510 0.1560 -0.5800 C.3 1 UNK 0.0268 11 C6 -4.7730 -0.3020 0.0330 C.3 1 UNK 0.0178 12 C7 -4.6320 -1.8170 0.0310 C.3 1 UNK 0.0725 13 C8 -2.7520 -3.3360 0.2290 C.3 1 UNK 0.0900 14 C9 0.8390 0.5700 0.7760 C.3 1 UNK 0.1040 15 H 1.7570 0.3550 0.2080 H 1 UNK 0.0570 @BOND 1 1 2 1 2 2 3 1 3 2 14 1 4 4 5 2 5 5 9 1 6 5 6 am 7 6 14 1 8 7 11 1 9 8 9 1 10 8 12 1 11 8 13 1 12 9 10 1 13 10 11 1 14 11 12 1 15 14 15 1 @MOLECULE FDBF03128_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0440 -1.1060 -0.0020 C.ar 1 UNK 0.0010 2 C1 0.7390 -1.0450 -1.2100 C.ar 1 UNK 0.0013 3 C2 2.1310 -0.9560 -1.2090 C.ar 1 UNK 0.0183 4 C3 2.8280 -0.9280 -0.0020 C.ar 1 UNK 0.1057 5 C4 2.1330 -0.9890 1.2060 C.ar 1 UNK 0.0183 6 C5 0.7410 -1.0780 1.2060 C.ar 1 UNK 0.0013 7 S 4.5710 -0.8170 -0.0020 S.O2 1 UNK 0.0104 8 O 5.0560 -1.3810 1.2500 O.2 1 UNK -0.1686 9 O1 5.0760 -1.3270 -1.2690 O.2 1 UNK -0.1686 10 C6 4.9010 0.9310 0.0220 C.3 1 UNK 0.1816 11 Cl -4.1780 -4.0710 -0.0380 Cl 1 UNK -0.0806 12 C7 -3.3950 -2.5450 -0.0180 C.ar 1 UNK 0.0768 13 C8 -2.0070 -2.4500 -0.0180 C.ar 1 UNK 0.0138 14 C9 -1.4000 -1.1990 -0.0020 C.ar 1 UNK 0.0106 15 C10 -2.2210 -0.0820 0.0140 C.ar 1 UNK 0.0367 16 N -3.5720 -0.1340 0.0150 N.ar 1 UNK -0.2513 17 C11 -4.1250 -1.3680 -0.0020 C.ar 1 UNK 0.1094 18 H -1.8220 0.9430 0.0280 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 14 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 7 9 2 10 7 10 1 11 7 8 2 12 11 12 1 13 12 13 ar 14 12 17 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar @MOLECULE FDBF03129_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0370 -1.6480 1.5660 O.2 1 UNK -0.2774 2 C 1.5760 -0.9470 0.6500 C.2 1 UNK 0.2237 3 N 2.3310 -0.0990 -0.1720 N.am 1 UNK -0.1807 4 Cl 3.2400 2.1770 1.6150 Cl 1 UNK -0.0792 5 C1 4.2300 1.1590 0.6410 C.ar 1 UNK 0.0929 6 C2 3.7270 0.1410 -0.1470 C.ar 1 UNK 0.0971 7 C3 4.5680 -0.6470 -0.9110 C.ar 1 UNK 0.0929 8 Cl1 4.0080 -1.9310 -1.9130 Cl 1 UNK -0.0792 9 C4 5.9250 -0.3730 -0.8510 C.ar 1 UNK 0.1116 10 N1 6.4660 0.6100 -0.0970 N.ar 1 UNK -0.2405 11 C5 5.6020 1.3530 0.6310 C.ar 1 UNK 0.1116 12 H 0.4980 -0.9910 0.4340 H 1 UNK 0.1273 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 6 1 5 4 5 1 6 5 6 ar 7 5 11 ar 8 6 7 ar 9 7 8 1 10 7 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03131_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.2289 2 C1 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1829 3 C2 -1.9450 -2.2060 0.4110 C.ar 1 UNK 0.0398 4 C3 -0.5780 -2.1500 0.6840 C.ar 1 UNK -0.0050 5 C4 0.1510 -1.0050 0.3640 C.ar 1 UNK -0.0417 6 C5 -0.4860 0.0850 -0.2290 C.ar 1 UNK 0.0369 7 O -2.4650 1.0990 -1.0810 O.3 1 UNK -0.2833 8 O1 -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.4203 9 F -5.9570 -1.4430 0.4520 F 1 UNK -0.1550 10 C6 -4.7130 -1.9880 0.4160 C.3 1 UNK 0.5087 11 F1 -4.8480 -3.2220 -0.1280 F 1 UNK -0.1550 12 H 1.2290 -0.9610 0.5800 H 1 UNK 0.0631 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 12 1 10 8 10 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF03131_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.1679 2 C1 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1777 3 C2 -1.9450 -2.2060 0.4110 C.ar 1 UNK 0.0402 4 C3 -0.5780 -2.1500 0.6840 C.ar 1 UNK 0.0033 5 C4 0.1510 -1.0050 0.3640 C.ar 1 UNK 0.0033 6 C5 -0.4860 0.0850 -0.2290 C.ar 1 UNK 0.0398 7 O -2.4650 1.0990 -1.0810 O.3 1 UNK -0.5029 8 O1 -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.4205 9 F -5.9570 -1.4430 0.4520 F 1 UNK -0.1550 10 C6 -4.7130 -1.9880 0.4160 C.3 1 UNK 0.5087 11 F1 -4.8480 -3.2220 -0.1280 F 1 UNK -0.1550 12 H -2.4290 2.0530 -0.5340 H 1 UNK 0.2923 @BOND 1 1 7 1 2 1 6 ar 3 1 2 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 12 1 10 8 10 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF03132_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8530 0.0290 -0.5020 C.ar 1 UNK -0.0106 2 C1 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1365 3 C2 -1.9450 -2.2060 0.4110 C.ar 1 UNK 0.0366 4 C3 -0.5780 -2.1500 0.6840 C.ar 1 UNK 0.0077 5 C4 0.1510 -1.0050 0.3640 C.ar 1 UNK 0.0563 6 C5 -0.4860 0.0850 -0.2290 C.ar 1 UNK -0.0007 7 O 2.0370 -1.6480 1.5660 O.2 1 UNK -0.2667 8 C6 1.5760 -0.9470 0.6500 C.2 1 UNK 0.2842 9 N 2.3310 -0.0990 -0.1720 N.am 1 UNK -0.0837 10 O1 -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.4242 11 F -5.9570 -1.4430 0.4520 F 1 UNK -0.1550 12 C7 -4.7130 -1.9880 0.4160 C.3 1 UNK 0.5086 13 F1 -4.8480 -3.2220 -0.1280 F 1 UNK -0.1550 14 H -2.3470 0.8930 -0.9700 H 1 UNK 0.0661 @BOND 1 1 14 1 2 1 6 ar 3 1 2 ar 4 2 10 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 8 1 10 7 8 2 11 8 9 am 12 10 12 1 13 11 12 1 14 12 13 1 @MOLECULE FDBF03132_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.0372 2 C1 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1443 3 C2 -1.9450 -2.2060 0.4110 C.ar 1 UNK 0.0372 4 C3 -0.5780 -2.1500 0.6840 C.ar 1 UNK 0.0077 5 C4 0.1510 -1.0050 0.3640 C.ar 1 UNK 0.0550 6 C5 -0.4860 0.0850 -0.2290 C.ar 1 UNK 0.0077 7 O 2.0370 -1.6480 1.5660 O.2 1 UNK -0.2686 8 C6 1.5760 -0.9470 0.6500 C.2 1 UNK 0.2614 9 N 2.3310 -0.0990 -0.1720 N.am 1 UNK -0.2301 10 O1 -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.4236 11 F -5.9570 -1.4430 0.4520 F 1 UNK -0.1550 12 C7 -4.7130 -1.9880 0.4160 C.3 1 UNK 0.5087 13 F1 -4.8480 -3.2220 -0.1280 F 1 UNK -0.1550 14 H 3.4150 0.0870 -0.1530 H 1 UNK 0.1731 @BOND 1 1 6 ar 2 1 2 ar 3 2 10 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 9 7 8 2 10 8 9 am 11 9 14 1 12 10 12 1 13 11 12 1 14 12 13 1 @MOLECULE FDBF03133_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4180 2.3350 -0.3710 C.3 1 UNK 0.2053 2 C1 -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.1307 3 C2 -2.5820 -1.1160 -0.1820 C.ar 1 UNK -0.0109 4 C3 -1.9450 -2.2060 0.4110 C.ar 1 UNK -0.0054 5 C4 -0.5780 -2.1500 0.6840 C.ar 1 UNK -0.0004 6 C5 0.1510 -1.0050 0.3640 C.ar 1 UNK 0.0031 7 C6 -0.4860 0.0850 -0.2290 C.ar 1 UNK 0.0363 8 C7 -3.6260 3.1440 -0.6980 C.3 1 UNK 0.0438 9 C8 -4.6750 3.3410 0.3520 C.3 1 UNK 0.0038 10 C9 -3.7970 4.4860 -0.0580 C.3 1 UNK 0.0038 11 O -2.4650 1.0990 -1.0810 O.3 1 UNK -0.4761 12 H -3.6600 -1.1700 -0.3940 H 1 UNK 0.0660 @BOND 1 1 11 1 2 1 8 1 3 2 11 1 4 2 7 ar 5 2 3 ar 6 3 12 1 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 10 1 12 8 9 1 13 9 10 1 @MOLECULE FDBF03133_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4180 2.3350 -0.3710 C.3 1 UNK 0.2053 2 C1 -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.1379 3 C2 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.0369 4 C3 -1.9450 -2.2060 0.4110 C.ar 1 UNK 0.0025 5 C4 -0.5780 -2.1500 0.6840 C.ar 1 UNK -0.0081 6 C5 0.1510 -1.0050 0.3640 C.ar 1 UNK -0.0421 7 C6 -0.4860 0.0850 -0.2290 C.ar 1 UNK 0.0286 8 C7 -3.6260 3.1440 -0.6980 C.3 1 UNK 0.0438 9 C8 -4.6750 3.3410 0.3520 C.3 1 UNK 0.0038 10 C9 -3.7970 4.4860 -0.0580 C.3 1 UNK 0.0038 11 O -2.4650 1.0990 -1.0810 O.3 1 UNK -0.4755 12 H 1.2290 -0.9610 0.5800 H 1 UNK 0.0631 @BOND 1 1 11 1 2 1 8 1 3 2 11 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 12 1 11 8 10 1 12 8 9 1 13 9 10 1 @MOLECULE FDBF03134_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4180 2.3350 -0.3710 C.3 1 UNK 0.1807 2 C1 -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.1719 3 C2 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1779 4 C3 -1.9450 -2.2060 0.4110 C.ar 1 UNK 0.0402 5 C4 -0.5780 -2.1500 0.6840 C.ar 1 UNK 0.0033 6 C5 0.1510 -1.0050 0.3640 C.ar 1 UNK 0.0033 7 C6 -0.4860 0.0850 -0.2290 C.ar 1 UNK 0.0400 8 O -2.4650 1.0990 -1.0810 O.3 1 UNK -0.4769 9 O1 -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.4205 10 F -5.9570 -1.4430 0.4520 F 1 UNK -0.1550 11 C7 -4.7130 -1.9880 0.4160 C.3 1 UNK 0.5087 12 F1 -4.8480 -3.2220 -0.1280 F 1 UNK -0.1550 13 H -3.3100 2.9320 -0.6130 H 1 UNK 0.0811 @BOND 1 1 8 1 2 1 13 1 3 2 8 1 4 2 7 ar 5 2 3 ar 6 3 9 1 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 9 11 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF03134_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4180 2.3350 -0.3710 C.3 1 UNK 0.2526 2 C1 -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.1720 3 C2 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1779 4 C3 -1.9450 -2.2060 0.4110 C.ar 1 UNK 0.0396 5 C4 -0.5780 -2.1500 0.6840 C.ar 1 UNK -0.0050 6 C5 0.1510 -1.0050 0.3640 C.ar 1 UNK -0.0418 7 C6 -0.4860 0.0850 -0.2290 C.ar 1 UNK 0.0317 8 O -2.4650 1.0990 -1.0810 O.3 1 UNK -0.4684 9 O1 -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.4205 10 F -5.9570 -1.4430 0.4520 F 1 UNK -0.1550 11 C7 -4.7130 -1.9880 0.4160 C.3 1 UNK 0.5087 12 F1 -4.8480 -3.2220 -0.1280 F 1 UNK -0.1550 13 H 1.2290 -0.9610 0.5800 H 1 UNK 0.0631 @BOND 1 1 8 1 2 2 8 1 3 2 7 ar 4 2 3 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 13 1 11 9 11 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF03135_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4180 2.3350 -0.3710 C.3 1 UNK 0.2054 2 C1 -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.1766 3 C2 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.2292 4 C3 -1.9450 -2.2060 0.4110 C.ar 1 UNK 0.0446 5 C4 -0.5780 -2.1500 0.6840 C.ar 1 UNK -0.0048 6 C5 0.1510 -1.0050 0.3640 C.ar 1 UNK -0.0418 7 C6 -0.4860 0.0850 -0.2290 C.ar 1 UNK 0.0319 8 C7 -3.6260 3.1440 -0.6980 C.3 1 UNK 0.0438 9 C8 -4.6750 3.3410 0.3520 C.3 1 UNK 0.0038 10 C9 -3.7970 4.4860 -0.0580 C.3 1 UNK 0.0038 11 O -2.4650 1.0990 -1.0810 O.3 1 UNK -0.4723 12 O1 -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.2833 13 H 1.2290 -0.9610 0.5800 H 1 UNK 0.0631 @BOND 1 1 11 1 2 1 8 1 3 2 11 1 4 2 7 ar 5 2 3 ar 6 3 12 1 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 6 13 1 12 8 10 1 13 8 9 1 14 9 10 1 @MOLECULE FDBF03135_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4180 2.3350 -0.3710 C.3 1 UNK 0.2054 2 C1 -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.1719 3 C2 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1677 4 C3 -1.9450 -2.2060 0.4110 C.ar 1 UNK 0.0398 5 C4 -0.5780 -2.1500 0.6840 C.ar 1 UNK 0.0033 6 C5 0.1510 -1.0050 0.3640 C.ar 1 UNK 0.0033 7 C6 -0.4860 0.0850 -0.2290 C.ar 1 UNK 0.0400 8 C7 -3.6260 3.1440 -0.6980 C.3 1 UNK 0.0438 9 C8 -4.6750 3.3410 0.3520 C.3 1 UNK 0.0038 10 C9 -3.7970 4.4860 -0.0580 C.3 1 UNK 0.0038 11 O -2.4650 1.0990 -1.0810 O.3 1 UNK -0.4724 12 O1 -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.5029 13 H -4.5330 -1.8060 0.2210 H 1 UNK 0.2923 @BOND 1 1 11 1 2 1 8 1 3 2 11 1 4 2 7 ar 5 2 3 ar 6 3 12 1 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 10 1 12 8 9 1 13 9 10 1 14 12 13 1 @MOLECULE FDBF03136_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.2400 2.1770 1.6150 Cl 1 UNK -0.0812 2 C 4.2300 1.1590 0.6410 C.ar 1 UNK 0.0699 3 C1 3.7270 0.1410 -0.1470 C.ar 1 UNK -0.0208 4 C2 4.5680 -0.6470 -0.9110 C.ar 1 UNK 0.0699 5 Cl1 4.0080 -1.9310 -1.9130 Cl 1 UNK -0.0812 6 C3 5.9250 -0.3730 -0.8510 C.ar 1 UNK 0.1097 7 N 6.4660 0.6100 -0.0970 N.ar 1 UNK -0.2406 8 C4 5.6020 1.3530 0.6310 C.ar 1 UNK 0.1097 9 H 2.6430 -0.0450 -0.1670 H 1 UNK 0.0648 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 3 9 1 6 4 5 1 7 4 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF03138_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.7390 -0.5340 -1.3700 O.3 1 UNK -0.2229 2 C -6.7290 -0.8280 -0.4020 C.3 1 UNK 0.1524 3 C1 -4.7700 0.7330 -0.2280 C.2 1 UNK -0.0285 4 C2 -5.4280 -0.2410 -0.8750 C.2 1 UNK -0.0027 5 C3 -3.4660 1.3260 -0.7040 C.3 1 UNK 0.0258 6 C4 -3.6440 2.8190 -0.9930 C.3 1 UNK 0.0050 7 H -6.7010 -1.9140 -0.2310 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 4 1 3 2 7 1 4 3 4 2 5 3 5 1 6 5 6 1 @MOLECULE FDBF03138_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.7390 -0.5340 -1.3700 O.3 1 UNK -0.2152 2 C -6.7290 -0.8280 -0.4020 C.3 1 UNK 0.2080 3 C1 -4.7700 0.7330 -0.2280 C.2 1 UNK -0.0327 4 C2 -5.4280 -0.2410 -0.8750 C.2 1 UNK 0.0042 5 C3 -3.4660 1.3260 -0.7040 C.3 1 UNK -0.0005 6 C4 -3.6440 2.8190 -0.9930 C.3 1 UNK 0.0001 7 H -2.6750 1.1660 0.0440 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 4 1 3 3 4 2 4 3 5 1 5 5 6 1 6 5 7 1 @MOLECULE FDBF03139_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.6910 -2.3110 -0.1690 C.3 1 UNK 0.0347 2 C1 -6.2050 -2.8150 1.1480 C.3 1 UNK 0.0030 3 C2 -7.6600 -2.9080 0.7940 C.3 1 UNK 0.0030 4 O -7.7390 -0.5340 -1.3700 O.3 1 UNK -0.2183 5 C3 -6.7290 -0.8280 -0.4020 C.3 1 UNK 0.1733 6 C4 -4.7700 0.7330 -0.2280 C.2 1 UNK -0.0549 7 C5 -5.4280 -0.2410 -0.8750 C.2 1 UNK -0.0028 8 H -3.8200 1.1650 -0.5750 H 1 UNK 0.0621 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 2 3 1 5 4 5 1 6 5 7 1 7 6 7 2 8 6 8 1 @MOLECULE FDBF03140_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.6910 -2.3110 -0.1690 C.3 1 UNK 0.0347 2 C1 -6.2050 -2.8150 1.1480 C.3 1 UNK 0.0030 3 C2 -7.6600 -2.9080 0.7940 C.3 1 UNK 0.0030 4 O -7.7390 -0.5340 -1.3700 O.3 1 UNK -0.2183 5 C3 -6.7290 -0.8280 -0.4020 C.3 1 UNK 0.1736 6 C4 -4.7700 0.7330 -0.2280 C.2 1 UNK -0.0328 7 C5 -5.4280 -0.2410 -0.8750 C.2 1 UNK 0.0012 8 C6 -3.4660 1.3260 -0.7040 C.3 1 UNK -0.0005 9 C7 -3.6440 2.8190 -0.9930 C.3 1 UNK 0.0001 10 H -2.6750 1.1660 0.0440 H 1 UNK 0.0361 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 2 3 1 5 4 5 1 6 5 7 1 7 6 7 2 8 6 8 1 9 8 9 1 10 8 10 1 @MOLECULE FDBF03141_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3270 -0.0170 -1.2480 O.2 1 UNK -0.5396 2 C 6.7460 0.1210 -0.1730 C.2 1 UNK 0.0865 3 N 7.1870 -0.3580 1.0340 N.am 1 UNK -0.2030 4 O1 8.4000 -1.0590 1.0100 O.3 1 UNK -0.4026 5 C1 4.2230 -0.0580 -0.2560 C.3 1 UNK -0.0197 6 C2 5.4290 0.8620 -0.0700 C.3 1 UNK 0.0467 7 H 3.2680 0.4800 -0.1700 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 5 7 1 6 5 6 1 @MOLECULE FDBF03142_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3270 -0.0170 -1.2480 O.2 1 UNK -0.5396 2 C 6.7460 0.1210 -0.1730 C.2 1 UNK 0.0868 3 N 7.1870 -0.3580 1.0340 N.am 1 UNK -0.2030 4 O1 8.4000 -1.0590 1.0100 O.3 1 UNK -0.4026 5 C1 2.8930 0.6910 -0.1360 C.3 1 UNK -0.0260 6 C2 4.2230 -0.0580 -0.2560 C.3 1 UNK 0.0022 7 C3 5.4290 0.8620 -0.0700 C.3 1 UNK 0.0509 8 H 2.0390 0.0070 -0.2510 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 5 6 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF03143_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.3270 -0.0170 -1.2480 O.2 1 UNK -0.5396 2 C 6.7460 0.1210 -0.1730 C.2 1 UNK 0.0868 3 N 7.1870 -0.3580 1.0340 N.am 1 UNK -0.2030 4 O1 8.4000 -1.0590 1.0100 O.3 1 UNK -0.4026 5 C1 2.8930 0.6910 -0.1360 C.3 1 UNK -0.0041 6 C2 1.7040 -0.2610 -0.2960 C.3 1 UNK -0.0264 7 C3 4.2230 -0.0580 -0.2560 C.3 1 UNK 0.0064 8 C4 5.4290 0.8620 -0.0700 C.3 1 UNK 0.0512 9 H 0.7490 0.2740 -0.1870 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 1 5 5 6 1 6 5 7 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF03150_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.9240 -1.0600 -0.2880 C.3 1 UNK 0.1814 2 C1 -3.9910 -0.4730 -1.6950 C.3 1 UNK 0.0410 3 C2 -2.7010 -1.9490 -0.0890 C.3 1 UNK 0.0410 4 O -5.4110 -2.9120 -0.6910 O.co2 1 UNK -0.2431 5 C3 -5.2080 -1.8000 0.0620 C.2 1 UNK 0.3882 6 O1 -5.9940 -1.4490 0.9330 O.co2 1 UNK -0.2431 7 O2 -3.8400 0.0230 0.6390 O.3 1 UNK -0.3763 8 H -2.9660 0.6850 0.5450 H 1 UNK 0.2109 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 1 7 1 5 4 5 ar 6 5 6 ar 7 7 8 1 @MOLECULE FDBF03150_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1080 0.5470 -0.7130 C.3 1 UNK 0.2140 2 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.2430 3 C1 0.1990 2.0060 -1.1500 C.2 1 UNK 0.3910 4 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.2430 5 O2 0.7790 0.3850 0.5280 O.3 1 UNK -0.3742 6 C2 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.0441 7 H 1.8680 0.2360 0.4890 H 1 UNK 0.2110 @BOND 1 1 3 1 2 1 6 1 3 1 5 1 4 2 3 ar 5 3 4 ar 6 5 7 1 @MOLECULE FDBF03150_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1080 0.5470 -0.7130 C.3 1 UNK 0.2498 2 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.2428 3 C1 0.1990 2.0060 -1.1500 C.2 1 UNK 0.3943 4 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.2428 5 O2 0.7790 0.3850 0.5280 O.3 1 UNK -0.2113 6 C2 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.0185 7 H -1.7930 0.2210 -1.6370 H 1 UNK 0.0344 @BOND 1 1 3 1 2 1 6 1 3 1 5 1 4 2 3 ar 5 3 4 ar 6 6 7 1 @MOLECULE FDBF03150_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1080 0.5470 -0.7130 C.3 1 UNK 0.2498 2 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.2428 3 C1 0.1990 2.0060 -1.1500 C.2 1 UNK 0.3943 4 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.2428 5 O2 0.7790 0.3850 0.5280 O.3 1 UNK -0.2113 6 C2 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.0185 7 H -1.9280 0.6040 0.1110 H 1 UNK 0.0344 @BOND 1 1 3 1 2 1 6 1 3 1 5 1 4 2 3 ar 5 3 4 ar 6 6 7 1 @MOLECULE FDBF03150_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1080 0.5470 -0.7130 C.3 1 UNK 0.2498 2 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.2428 3 C1 0.1990 2.0060 -1.1500 C.2 1 UNK 0.3943 4 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.2428 5 O2 0.7790 0.3850 0.5280 O.3 1 UNK -0.2113 6 C2 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.0185 7 H -1.4850 -1.0520 -0.5040 H 1 UNK 0.0344 @BOND 1 1 3 1 2 1 6 1 3 1 5 1 4 2 3 ar 5 3 4 ar 6 6 7 1 @MOLECULE FDBF03150_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4940 1.6100 0.3860 O.3 1 UNK -0.3742 2 C -2.6960 2.7310 0.0080 C.3 1 UNK 0.2140 3 C1 -2.3610 2.5970 -1.4770 C.3 1 UNK 0.0441 4 O1 -2.9640 5.1260 -0.1040 O.co2 1 UNK -0.2430 5 C2 -3.5600 3.9630 0.2640 C.2 1 UNK 0.3910 6 O2 -4.6830 3.9300 0.7540 O.co2 1 UNK -0.2430 7 H -3.3170 0.6660 -0.1500 H 1 UNK 0.2110 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 5 1 5 4 5 ar 6 5 6 ar @MOLECULE FDBF03150_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4940 1.6100 0.3860 O.3 1 UNK -0.2184 2 C -2.6960 2.7310 0.0080 C.3 1 UNK 0.2014 3 C1 -2.3610 2.5970 -1.4770 C.3 1 UNK 0.0403 4 O1 -2.9640 5.1260 -0.1040 O.co2 1 UNK -0.2433 5 C2 -3.5600 3.9630 0.2640 C.2 1 UNK 0.3880 6 O2 -4.6830 3.9300 0.7540 O.co2 1 UNK -0.2433 7 H -1.8100 2.7490 0.6590 H 1 UNK 0.0754 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 7 1 5 4 5 ar 6 5 6 ar @MOLECULE FDBF03151_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5530 -1.0330 -0.4920 C.ar 1 UNK 0.0610 2 C1 -1.3480 -0.0360 0.0730 C.ar 1 UNK 0.0196 3 C2 -2.7380 -0.1480 0.0350 C.ar 1 UNK 0.0727 4 C3 -3.3330 -1.2560 -0.5680 C.ar 1 UNK 0.0039 5 C4 -2.5370 -2.2530 -1.1340 C.ar 1 UNK 0.0013 6 C5 -1.1470 -2.1410 -1.0960 C.ar 1 UNK 0.0158 7 F -4.9130 0.6490 0.5150 F 1 UNK -0.1659 8 C6 -3.5890 0.9170 0.6400 C.3 1 UNK 0.4186 9 F1 -3.3530 1.0810 1.9650 F 1 UNK -0.1659 10 F2 -3.3700 2.1160 0.0470 F 1 UNK -0.1659 11 N 0.8530 -0.9190 -0.4560 N.pl3 1 UNK -0.2653 12 H 1.5300 -0.0530 -0.4520 H 1 UNK 0.1700 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 8 9 1 12 11 12 1 @MOLECULE FDBF03152_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7160 0.6210 -1.1470 C.3 1 UNK 0.1038 2 O -3.0890 2.7140 -2.1210 O.co2 1 UNK -0.2457 3 C1 -4.1460 1.9060 -1.8410 C.2 1 UNK 0.3644 4 O1 -5.3010 2.2230 -2.0970 O.co2 1 UNK -0.2457 5 O2 -8.1080 -2.7930 -0.0440 O.3 1 UNK -0.2866 6 C2 -7.0540 -1.9740 -0.3090 C.ar 1 UNK 0.1957 7 C3 -6.9650 -0.7290 0.3140 C.ar 1 UNK 0.0417 8 C4 -5.8850 0.1100 0.0420 C.ar 1 UNK -0.0008 9 C5 -4.8940 -0.2950 -0.8520 C.ar 1 UNK -0.0156 10 C6 -4.9830 -1.5400 -1.4750 C.ar 1 UNK -0.0008 11 C7 -6.0640 -2.3790 -1.2030 C.ar 1 UNK 0.0417 12 H -3.1310 0.8000 -0.2330 H 1 UNK 0.0476 @BOND 1 1 3 1 2 1 9 1 3 1 12 1 4 2 3 ar 5 3 4 ar 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03154_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3480 0.9500 2.1090 S.3 1 UNK -0.0473 2 P -0.0610 0.0530 0.3910 P.3 1 UNK 0.0247 3 N -1.3580 0.1090 -0.6570 N.3 1 UNK -0.2511 4 C -2.5490 -0.6120 -0.2420 C.3 1 UNK 0.0937 5 C1 -2.5050 0.8880 -0.2210 C.3 1 UNK 0.0937 6 H 0.1660 -1.0210 0.4610 H 1 UNK 0.0862 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 5 1 6 4 5 1 @MOLECULE FDBF03154_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3480 0.9500 2.1090 S.3 1 UNK -0.0473 2 P -0.0610 0.0530 0.3910 P.3 1 UNK 0.0247 3 N 0.2830 -1.5760 0.4970 N.3 1 UNK -0.2511 4 C 0.6360 -2.2380 -0.7480 C.3 1 UNK 0.0937 5 C1 1.6730 -1.9550 0.3000 C.3 1 UNK 0.0937 6 H 0.7700 0.4520 -0.2080 H 1 UNK 0.0862 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 1 5 3 5 1 6 4 5 1 @MOLECULE FDBF03155_H_1 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3480 0.9500 2.1090 S.3 1 UNK -0.0366 2 P -0.0610 0.0530 0.3910 P.3 1 UNK 0.0503 3 N -1.3580 0.1090 -0.6570 N.3 1 UNK -0.2441 4 C -2.5490 -0.6120 -0.2420 C.3 1 UNK 0.0945 5 C1 -2.5050 0.8880 -0.2210 C.3 1 UNK 0.0945 6 N1 0.2830 -1.5760 0.4970 N.3 1 UNK -0.2441 7 C2 0.6360 -2.2380 -0.7480 C.3 1 UNK 0.0945 8 C3 1.6730 -1.9550 0.3000 C.3 1 UNK 0.0945 9 H 0.7700 0.4520 -0.2080 H 1 UNK 0.0966 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 2 6 1 5 3 4 1 6 3 5 1 7 4 5 1 8 6 7 1 9 6 8 1 10 7 8 1 @MOLECULE FDBF03155_H_2 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3480 0.9500 2.1090 S.3 1 UNK -0.0366 2 P -0.0610 0.0530 0.3910 P.3 1 UNK 0.0503 3 N -1.3580 0.1090 -0.6570 N.3 1 UNK -0.2441 4 C -2.5490 -0.6120 -0.2420 C.3 1 UNK 0.0945 5 C1 -2.5050 0.8880 -0.2210 C.3 1 UNK 0.0945 6 N1 1.2000 0.6590 -0.5170 N.3 1 UNK -0.2441 7 C2 1.0380 2.0150 -1.0140 C.3 1 UNK 0.0945 8 C3 1.9930 1.7080 0.1020 C.3 1 UNK 0.0945 9 H 0.1660 -1.0210 0.4610 H 1 UNK 0.0966 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 2 9 1 5 3 4 1 6 3 5 1 7 4 5 1 8 6 7 1 9 6 8 1 10 7 8 1 @MOLECULE FDBF03156_H_1 4 4 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3580 0.1090 -0.6570 N.3 1 UNK -0.2952 2 C -2.5490 -0.6120 -0.2420 C.3 1 UNK 0.0859 3 C1 -2.5050 0.8880 -0.2210 C.3 1 UNK 0.0859 4 H -0.5030 0.0720 0.0340 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 3 1 @MOLECULE FDBF03156_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7840 -0.8520 -0.1470 C.3 1 UNK 0.1391 2 N 3.9490 -1.4480 0.5230 N.2 1 UNK -0.1022 3 N1 4.8890 -1.7680 -0.2220 N.2 1 UNK -0.1667 4 N2 5.7600 -2.0670 -0.8960 N.2 1 UNK 0.0678 5 H 1.9000 -1.1640 0.4280 H 1 UNK 0.0619 @BOND 1 1 5 1 2 1 2 1 3 2 3 2 4 3 4 2 @MOLECULE FDBF03157_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.3170 5.7660 1.3320 C.ar 1 UNK -0.0438 2 C1 11.0180 4.6440 0.8820 C.ar 1 UNK 0.0083 3 C2 12.3920 4.5260 1.1120 C.ar 1 UNK 0.0744 4 C3 13.0570 5.5340 1.8160 C.ar 1 UNK 0.0166 5 C4 12.3600 6.6520 2.2820 C.ar 1 UNK 0.0007 6 C5 10.9900 6.7680 2.0370 C.ar 1 UNK -0.0082 7 C6 18.1740 0.3750 -0.3870 C.ar 1 UNK 0.0013 8 C7 16.8090 0.6170 -0.2030 C.ar 1 UNK 0.0167 9 C8 16.3280 1.9250 -0.1010 C.ar 1 UNK 0.0750 10 C9 17.2230 2.9950 -0.2010 C.ar 1 UNK 0.0167 11 C10 18.5860 2.7610 -0.3980 C.ar 1 UNK 0.0013 12 C11 19.0600 1.4510 -0.4890 C.ar 1 UNK 0.0001 13 O 15.1500 4.2550 0.8520 O.2 1 UNK -0.2484 14 C12 14.4320 3.3160 0.5440 C.2 1 UNK 0.3477 15 N 14.9380 2.1460 0.0970 N.am 1 UNK -0.1607 16 N1 13.0860 3.3840 0.6290 N.am 1 UNK -0.1607 17 H 9.2400 5.8620 1.1300 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 17 1 3 1 6 ar 4 2 3 ar 5 3 16 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 15 1 14 10 11 ar 15 11 12 ar 16 13 14 2 17 14 15 am 18 14 16 am @MOLECULE FDBF03158_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8080 0.1050 -0.0130 C.ar 1 UNK -0.0000 2 C1 -4.3660 1.2510 0.5530 C.ar 1 UNK -0.0000 3 C2 -5.7490 1.3480 0.7110 C.ar 1 UNK 0.0000 4 C3 -6.5730 0.2990 0.3020 C.ar 1 UNK 0.0000 5 C4 -6.0140 -0.8470 -0.2640 C.ar 1 UNK 0.0000 6 C5 -4.6310 -0.9440 -0.4210 C.ar 1 UNK -0.0000 7 C6 0.3920 -0.1900 -0.4910 C.ar 1 UNK -0.0057 8 C7 -0.3900 0.3560 -1.5100 C.ar 1 UNK -0.0028 9 C8 -1.7720 0.4540 -1.3520 C.ar 1 UNK -0.0003 10 C9 -2.3730 0.0050 -0.1760 C.ar 1 UNK -0.0000 11 C10 -1.5920 -0.5420 0.8420 C.ar 1 UNK -0.0003 12 C11 -0.2100 -0.6400 0.6840 C.ar 1 UNK -0.0028 13 N 2.4630 -1.5480 -0.0920 N.ar 1 UNK -0.3095 14 C12 3.0020 -1.6420 1.1250 C.ar 1 UNK 0.0980 15 C13 3.3970 -2.9580 1.1840 C.ar 1 UNK 0.1193 16 N1 3.0940 -3.6190 0.0200 N.ar 1 UNK -0.2223 17 C14 2.5190 -2.7140 -0.7390 C.ar 1 UNK 0.1786 18 C15 1.8700 -0.2940 -0.6590 C.3 1 UNK 0.0875 19 H 2.4730 0.5850 -0.3900 H 1 UNK 0.0603 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 18 1 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 17 ar 16 13 18 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 18 19 1 @MOLECULE FDBF03160_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.2619 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1568 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1602 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2149 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1340 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0652 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0084 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0756 9 H -2.0910 1.5600 -1.4290 H 1 UNK 0.1903 @BOND 1 1 2 ar 2 1 9 1 3 1 5 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 1 9 6 7 1 @MOLECULE FDBF03160_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1319 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1319 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1625 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2125 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1617 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0631 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK -0.0183 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0757 9 H -4.9700 3.0640 1.5860 H 1 UNK 0.0317 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 7 1 9 7 9 1 @MOLECULE FDBF03160_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6780 0.6620 -1.1890 N.ar 1 UNK -0.1319 2 N1 -2.2010 -0.5580 -1.4780 N.ar 1 UNK -0.1322 3 C -3.1960 -1.3300 -1.0360 C.ar 1 UNK 0.1578 4 N2 -4.2610 -0.6730 -0.4900 N.ar 1 UNK -0.2128 5 C1 -3.9030 0.5850 -0.6020 C.ar 1 UNK 0.1620 6 C2 -4.6680 1.7710 -0.1760 C.3 1 UNK 0.0676 7 C3 -4.3680 2.1970 1.2750 C.3 1 UNK 0.0085 8 C4 -3.1450 -2.8260 -1.1350 C.3 1 UNK 0.0416 9 H -2.6890 -3.2870 -0.2460 H 1 UNK 0.0394 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF03160_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5970 -2.5820 0.0790 N.ar 1 UNK -0.3280 2 C 2.3070 -2.4410 -0.2550 C.ar 1 UNK 0.1393 3 N1 1.7050 -3.6460 -0.1940 N.ar 1 UNK -0.1339 4 N2 2.6290 -4.5410 0.1710 N.ar 1 UNK -0.1339 5 C1 3.7940 -3.8840 0.3330 C.ar 1 UNK 0.1401 6 C2 5.1140 -4.5330 0.7360 C.3 1 UNK 0.0736 7 C3 1.6270 -1.1330 -0.6410 C.3 1 UNK 0.0586 8 C4 1.7630 -0.9170 -2.1590 C.3 1 UNK 0.0080 9 C5 0.1370 -1.1920 -0.2570 C.3 1 UNK 0.0080 10 H 4.3430 -1.7740 0.0940 H 1 UNK 0.1683 @BOND 1 1 2 ar 2 1 10 1 3 1 5 ar 4 2 7 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 1 9 7 8 1 10 7 9 1 @MOLECULE FDBF03161_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2043 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2640 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2043 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0671 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK 0.0147 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK 0.0783 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK 0.0147 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0671 9 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2736 10 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2375 11 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.2339 12 H 7.3560 2.0760 -0.8300 H 1 UNK 0.1728 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 6 1 7 6 10 1 8 6 7 1 9 7 8 1 10 9 10 2 11 10 11 am 12 11 12 1 @MOLECULE FDBF03164_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2043 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2640 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2043 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0671 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK 0.0147 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK 0.0786 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK 0.0147 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0671 9 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2734 10 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2406 11 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.2101 12 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.0896 13 H 8.2820 1.7160 -0.0140 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 6 1 7 6 10 1 8 6 7 1 9 7 8 1 10 9 10 2 11 10 11 am 12 11 12 1 13 12 13 1 @MOLECULE FDBF03164_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2043 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2640 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2043 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0671 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK 0.0147 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK 0.0786 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK 0.0147 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0671 9 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2734 10 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2406 11 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.2101 12 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.0896 13 H 7.8260 3.2560 -0.8580 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 6 1 7 6 10 1 8 6 7 1 9 7 8 1 10 9 10 2 11 10 11 am 12 11 12 1 13 12 13 1 @MOLECULE FDBF03168_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0474 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0103 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0032 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0003 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0006 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0086 7 C6 3.3940 -1.7920 1.3550 C.3 1 UNK 0.0283 8 C7 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1174 9 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2633 10 C8 0.4470 0.4370 1.5710 C.2 1 UNK 0.3204 11 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.1950 12 H 2.7000 0.6740 -1.5990 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF03168_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0026 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0029 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0026 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0003 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0000 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0003 7 C6 3.3940 -1.7920 1.3550 C.3 1 UNK -0.0001 8 C7 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1137 9 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2633 10 C8 0.4470 0.4370 1.5710 C.2 1 UNK 0.3204 11 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.1953 12 H 3.7180 -1.5100 2.3680 H 1 UNK 0.0333 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 12 1 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF03168_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2550 -0.3160 -1.7730 C.ar 1 UNK -0.0026 2 C1 2.0320 -1.2020 -0.7330 C.ar 1 UNK -0.0026 3 C2 1.4730 -2.4500 -0.9530 C.ar 1 UNK -0.0026 4 C3 1.1290 -2.8230 -2.2520 C.ar 1 UNK -0.0003 5 C4 1.3470 -1.9430 -3.3120 C.ar 1 UNK -0.0000 6 C5 1.9110 -0.6890 -3.0720 C.ar 1 UNK -0.0003 7 C6 3.3940 -1.7920 1.3550 C.3 1 UNK 0.0283 8 C7 2.3960 -0.8240 0.6880 C.3 1 UNK 0.1172 9 O 0.6940 1.4800 0.9700 O.2 1 UNK -0.2778 10 C8 0.4470 0.4370 1.5710 C.2 1 UNK 0.2197 11 N 1.2020 -0.7220 1.5010 N.am 1 UNK -0.2060 12 H -0.4200 0.3110 2.2370 H 1 UNK 0.1269 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 11 1 10 9 10 2 11 10 11 am 12 10 12 1 @MOLECULE FDBF03168_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8750 3.6780 -0.8670 C.ar 1 UNK -0.0026 2 C1 8.4060 4.2840 -2.0090 C.ar 1 UNK -0.0026 3 C2 8.5610 5.6710 -2.0580 C.ar 1 UNK -0.0003 4 C3 8.1820 6.4560 -0.9660 C.ar 1 UNK -0.0000 5 C4 7.6550 5.8520 0.1790 C.ar 1 UNK -0.0003 6 C5 7.5080 4.4630 0.2300 C.ar 1 UNK -0.0026 7 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2778 8 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2197 9 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.2060 10 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.1172 11 C8 8.5170 1.5360 0.3170 C.3 1 UNK 0.0283 12 H 4.5160 1.6050 0.2440 H 1 UNK 0.1269 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 12 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF03168_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8750 3.6780 -0.8670 C.ar 1 UNK -0.0029 2 C1 8.4060 4.2840 -2.0090 C.ar 1 UNK -0.0026 3 C2 8.5610 5.6710 -2.0580 C.ar 1 UNK -0.0003 4 C3 8.1820 6.4560 -0.9660 C.ar 1 UNK -0.0000 5 C4 7.6550 5.8520 0.1790 C.ar 1 UNK -0.0003 6 C5 7.5080 4.4630 0.2300 C.ar 1 UNK -0.0026 7 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2633 8 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.3204 9 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.1953 10 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.1137 11 C8 8.5170 1.5360 0.3170 C.3 1 UNK -0.0001 12 H 8.5170 0.4390 0.2360 H 1 UNK 0.0333 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 9 10 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF03169_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2043 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2640 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2043 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0671 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK 0.0147 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK 0.0786 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK 0.0147 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0671 9 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2734 10 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2406 11 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.2115 12 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.0737 13 C8 8.5170 1.5360 0.3170 C.3 1 UNK 0.0188 14 H 7.8260 3.2560 -0.8580 H 1 UNK 0.0544 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 6 1 7 6 10 1 8 6 7 1 9 7 8 1 10 9 10 2 11 10 11 am 12 11 12 1 13 12 14 1 14 12 13 1 @MOLECULE FDBF03169_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2043 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2640 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2043 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0671 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK 0.0147 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK 0.0786 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK 0.0147 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0671 9 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2734 10 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2409 11 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.2058 12 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.1106 13 C8 8.5170 1.5360 0.3170 C.3 1 UNK -0.0029 14 H 8.5170 0.4390 0.2360 H 1 UNK 0.0330 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 6 1 7 6 10 1 8 6 7 1 9 7 8 1 10 9 10 2 11 10 11 am 12 11 12 1 13 12 13 1 14 13 14 1 @MOLECULE FDBF03170_H_10 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2791 2 C -1.6190 0.6990 1.0070 C.3 1 UNK 0.0572 3 C1 -0.1120 0.3340 1.0690 C.3 1 UNK 0.0160 4 C2 0.7220 1.0890 -0.0020 C.3 1 UNK 0.0028 5 C3 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0160 6 C4 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0572 7 C5 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0173 8 C6 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0173 9 C7 -3.5540 0.3080 -0.4420 C.3 1 UNK 0.0458 10 H -3.9180 -0.5490 0.1430 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF03170_H_11 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2755 2 C -1.6190 0.6990 1.0070 C.3 1 UNK 0.0535 3 C1 -0.1120 0.3340 1.0690 C.3 1 UNK -0.0077 4 C2 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0015 5 C3 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0157 6 C4 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0575 7 C5 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0173 8 C6 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0170 9 C7 -3.5540 0.3080 -0.4420 C.3 1 UNK 0.0720 10 C8 -4.0590 -0.8830 0.3710 C.3 1 UNK 0.0188 11 H -0.0090 -0.7580 0.9850 H 1 UNK 0.0329 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 11 1 8 4 5 1 9 5 6 1 10 6 7 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF03170_H_12 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2755 2 C -1.6190 0.6990 1.0070 C.3 1 UNK 0.0575 3 C1 -0.1120 0.3340 1.0690 C.3 1 UNK 0.0160 4 C2 0.7220 1.0890 -0.0020 C.3 1 UNK 0.0028 5 C3 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0160 6 C4 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0575 7 C5 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0173 8 C6 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0173 9 C7 -3.5540 0.3080 -0.4420 C.3 1 UNK 0.0674 10 C8 -4.0590 -0.8830 0.3710 C.3 1 UNK -0.0090 11 H -5.1530 -0.9780 0.3070 H 1 UNK 0.0327 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF03170_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7850 -4.8910 -1.0750 C.3 1 UNK 0.0572 2 C1 5.2970 -4.5820 -1.1790 C.3 1 UNK 0.0118 3 C2 6.1150 -5.3620 -0.1250 C.3 1 UNK -0.0198 4 C3 5.4040 -5.3510 1.2500 C.3 1 UNK 0.0118 5 C4 3.8820 -5.5850 1.1100 C.3 1 UNK 0.0572 6 N 3.2990 -4.5300 0.2660 N.3 1 UNK -0.2741 7 C5 3.6330 -3.1580 0.6860 C.3 1 UNK 0.0896 8 C6 3.6150 -6.8790 0.3170 C.3 1 UNK 0.0173 9 C7 3.5470 -6.4120 -1.1520 C.3 1 UNK 0.0173 10 H 6.2520 -6.3920 -0.4870 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 10 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 8 1 10 6 7 1 11 8 9 1 @MOLECULE FDBF03170_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3810 -2.4320 2.5990 C.3 1 UNK -0.0223 2 C1 -1.4680 -2.2350 1.5230 C.3 1 UNK -0.0543 3 C2 -2.8400 -2.0370 2.1990 C.3 1 UNK -0.0223 4 C3 -0.5450 -4.4010 -1.3970 C.3 1 UNK -0.0224 5 C4 -2.0500 -4.1800 -1.6320 C.3 1 UNK -0.0224 6 C5 -2.4380 -3.1120 -0.5910 C.3 1 UNK -0.0545 7 C6 -2.2580 -1.7360 -1.2730 C.3 1 UNK -0.0246 8 C7 -0.9060 -1.0840 -0.9150 C.3 1 UNK -0.0264 9 C8 0.2440 -2.1140 -0.8510 C.3 1 UNK -0.0246 10 C9 -0.2060 -3.4550 -0.2270 C.3 1 UNK -0.0545 11 N -1.4790 -3.3230 0.5190 N.4 1 UNK 0.3924 12 C10 -1.7900 -4.5900 1.2130 C.3 1 UNK -0.0955 13 H -0.6740 -0.2670 -1.6140 H 1 UNK 0.0314 @BOND 1 1 2 1 2 2 11 1 3 2 3 1 4 4 5 1 5 4 10 1 6 5 6 1 7 6 7 1 8 6 11 1 9 7 8 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF03170_H_3 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5450 -4.4010 -1.3970 C.3 1 UNK 0.0173 2 C1 -2.0500 -4.1800 -1.6320 C.3 1 UNK 0.0173 3 C2 -2.4380 -3.1120 -0.5910 C.3 1 UNK 0.0572 4 C3 -2.2580 -1.7360 -1.2730 C.3 1 UNK 0.0118 5 C4 -0.9060 -1.0840 -0.9150 C.3 1 UNK -0.0198 6 C5 0.2440 -2.1140 -0.8510 C.3 1 UNK 0.0118 7 C6 -0.2060 -3.4550 -0.2270 C.3 1 UNK 0.0572 8 N -1.4790 -3.3230 0.5190 N.3 1 UNK -0.2741 9 C7 -1.7900 -4.5900 1.2130 C.3 1 UNK 0.0896 10 H -0.6740 -0.2670 -1.6140 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF03170_H_4 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5450 -4.4010 -1.3970 C.3 1 UNK -0.0229 2 C1 -2.0500 -4.1800 -1.6320 C.3 1 UNK -0.0229 3 C2 -2.4380 -3.1120 -0.5910 C.3 1 UNK -0.0581 4 C3 -2.2580 -1.7360 -1.2730 C.3 1 UNK -0.0209 5 C4 -0.9060 -1.0840 -0.9150 C.3 1 UNK -0.0042 6 C5 0.2440 -2.1140 -0.8510 C.3 1 UNK -0.0209 7 C6 -0.2060 -3.4550 -0.2270 C.3 1 UNK -0.0581 8 N -1.4790 -3.3230 0.5190 N.4 1 UNK 0.3881 9 C7 -1.7900 -4.5900 1.2130 C.3 1 UNK -0.1005 10 H -1.4710 -2.5150 1.2650 H 1 UNK -0.0796 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 10 1 @MOLECULE FDBF03170_H_5 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -1.2660 0.9920 C.3 1 UNK -0.0547 2 N -3.9450 -0.2090 0.8620 N.4 1 UNK 0.3897 3 C1 -4.0040 0.0290 -0.5920 C.3 1 UNK -0.0547 4 C2 -3.9900 -1.3900 -1.1980 C.3 1 UNK -0.0224 5 C3 -3.2710 -2.2530 -0.1430 C.3 1 UNK -0.0224 6 C4 -2.7210 0.7670 -1.0380 C.3 1 UNK -0.0246 7 C5 -1.4620 -0.0700 -0.7200 C.3 1 UNK -0.0264 8 C6 -1.5310 -0.6620 0.7080 C.3 1 UNK -0.0246 9 C7 -5.2450 -0.7010 1.3460 C.3 1 UNK -0.0957 10 C8 -3.6260 1.0040 1.6350 C.3 1 UNK -0.0957 11 H -0.5720 0.5640 -0.8500 H 1 UNK 0.0314 @BOND 1 1 5 1 2 1 8 1 3 1 2 1 4 2 3 1 5 2 9 1 6 2 10 1 7 3 4 1 8 3 6 1 9 4 5 1 10 6 7 1 11 7 11 1 12 7 8 1 @MOLECULE FDBF03170_H_6 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.1300 -0.4970 0.1750 N.3 1 UNK -0.2753 2 C 6.7970 -1.2880 1.3720 C.3 1 UNK 0.0572 3 C1 5.2650 -1.4430 1.4650 C.3 1 UNK 0.0118 4 C2 4.5440 -1.5560 0.0980 C.3 1 UNK -0.0198 5 C3 5.4170 -1.5930 -1.1790 C.3 1 UNK 0.0118 6 C4 6.9300 -1.4680 -0.9120 C.3 1 UNK 0.0572 7 C5 7.4680 -2.8150 -0.3920 C.3 1 UNK 0.0173 8 C6 7.4270 -2.6730 1.1390 C.3 1 UNK 0.0173 9 C7 8.5170 0.0000 0.2040 C.3 1 UNK 0.0720 10 C8 8.5170 1.5360 0.3170 C.3 1 UNK 0.0188 11 H 3.7990 -2.3640 0.0830 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 11 1 9 5 6 1 10 6 7 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF03170_H_7 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.1300 -0.4970 0.1750 N.3 1 UNK -0.2753 2 C 6.7970 -1.2880 1.3720 C.3 1 UNK 0.0572 3 C1 5.2650 -1.4430 1.4650 C.3 1 UNK 0.0118 4 C2 4.5440 -1.5560 0.0980 C.3 1 UNK -0.0198 5 C3 5.4170 -1.5930 -1.1790 C.3 1 UNK 0.0118 6 C4 6.9300 -1.4680 -0.9120 C.3 1 UNK 0.0572 7 C5 7.4680 -2.8150 -0.3920 C.3 1 UNK 0.0173 8 C6 7.4270 -2.6730 1.1390 C.3 1 UNK 0.0173 9 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.0015 10 C8 8.5170 0.0000 0.2040 C.3 1 UNK 0.0720 11 C9 8.5170 1.5360 0.3170 C.3 1 UNK 0.0173 12 H 3.7990 -2.3640 0.0830 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 10 1 3 1 2 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 12 1 9 5 6 1 10 6 7 1 11 7 8 1 12 9 11 1 13 10 11 1 @MOLECULE FDBF03170_H_8 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.1300 -0.4970 0.1750 N.3 1 UNK -0.2752 2 C 6.7970 -1.2880 1.3720 C.3 1 UNK 0.0575 3 C1 5.2650 -1.4430 1.4650 C.3 1 UNK 0.0160 4 C2 4.5440 -1.5560 0.0980 C.3 1 UNK 0.0028 5 C3 5.4170 -1.5930 -1.1790 C.3 1 UNK 0.0160 6 C4 6.9300 -1.4680 -0.9120 C.3 1 UNK 0.0575 7 C5 7.4680 -2.8150 -0.3920 C.3 1 UNK 0.0173 8 C6 7.4270 -2.6730 1.1390 C.3 1 UNK 0.0173 9 C7 7.7010 2.1630 -0.8340 C.3 1 UNK -0.0250 10 C8 8.5170 0.0000 0.2040 C.3 1 UNK 0.0717 11 C9 8.5170 1.5360 0.3170 C.3 1 UNK 0.0128 12 H 6.6340 1.8940 -0.8230 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 10 1 3 1 2 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 12 1 12 9 11 1 13 10 11 1 @MOLECULE FDBF03170_H_9 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2744 2 C -1.6190 0.6990 1.0070 C.3 1 UNK 0.0536 3 C1 -0.1120 0.3340 1.0690 C.3 1 UNK -0.0077 4 C2 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0015 5 C3 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0157 6 C4 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0575 7 C5 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0173 8 C6 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0170 9 C7 -3.5540 0.3080 -0.4420 C.3 1 UNK 0.0895 10 H -0.0090 -0.7580 0.9850 H 1 UNK 0.0329 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 10 1 8 4 5 1 9 5 6 1 10 6 7 1 11 7 8 1 @MOLECULE FDBF03173_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8750 3.6780 -0.8670 C.ar 1 UNK -0.0026 2 C1 8.4060 4.2840 -2.0090 C.ar 1 UNK -0.0026 3 C2 8.5610 5.6710 -2.0580 C.ar 1 UNK -0.0003 4 C3 8.1820 6.4560 -0.9660 C.ar 1 UNK -0.0000 5 C4 7.6550 5.8520 0.1790 C.ar 1 UNK -0.0003 6 C5 7.5080 4.4630 0.2300 C.ar 1 UNK -0.0026 7 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2778 8 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2197 9 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.2060 10 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.1172 11 C8 8.5170 0.0000 0.2040 C.3 1 UNK 0.0022 12 C9 8.5170 1.5360 0.3170 C.3 1 UNK 0.0262 13 H 4.5160 1.6050 0.2440 H 1 UNK 0.1269 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 13 1 11 9 10 1 12 10 12 1 13 11 12 1 @MOLECULE FDBF03173_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8750 3.6780 -0.8670 C.ar 1 UNK -0.0026 2 C1 8.4060 4.2840 -2.0090 C.ar 1 UNK -0.0026 3 C2 8.5610 5.6710 -2.0580 C.ar 1 UNK -0.0003 4 C3 8.1820 6.4560 -0.9660 C.ar 1 UNK -0.0000 5 C4 7.6550 5.8520 0.1790 C.ar 1 UNK -0.0003 6 C5 7.5080 4.4630 0.2300 C.ar 1 UNK -0.0026 7 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2633 8 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.3204 9 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.1950 10 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.1176 11 C8 8.5170 0.0000 0.2040 C.3 1 UNK -0.0243 12 C9 8.5170 1.5360 0.3170 C.3 1 UNK 0.0217 13 H 7.4820 -0.3710 0.1830 H 1 UNK 0.0313 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 9 10 1 11 10 12 1 12 11 13 1 13 11 12 1 @MOLECULE FDBF03174_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2043 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2640 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2043 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0671 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK 0.0147 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK 0.0786 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK 0.0147 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0671 9 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2734 10 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2406 11 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.2115 12 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.0736 13 C8 8.5170 0.0000 0.2040 C.3 1 UNK 0.0015 14 C9 8.5170 1.5360 0.3170 C.3 1 UNK 0.0174 15 H 7.8260 3.2560 -0.8580 H 1 UNK 0.0544 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 6 1 7 6 10 1 8 6 7 1 9 7 8 1 10 9 10 2 11 10 11 am 12 11 12 1 13 12 15 1 14 12 14 1 15 13 14 1 @MOLECULE FDBF03174_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2043 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2640 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2043 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0671 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK 0.0147 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK 0.0786 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK 0.0147 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0671 9 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2734 10 C6 5.5750 1.8940 0.3210 C.2 1 UNK 0.2409 11 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.2054 12 C7 7.7010 2.1630 -0.8340 C.3 1 UNK 0.1148 13 C8 8.5170 0.0000 0.2040 C.3 1 UNK -0.0246 14 C9 8.5170 1.5360 0.3170 C.3 1 UNK 0.0189 15 H 7.4820 -0.3710 0.1830 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 6 1 7 6 10 1 8 6 7 1 9 7 8 1 10 9 10 2 11 10 11 am 12 11 12 1 13 12 14 1 14 13 15 1 15 13 14 1 @MOLECULE FDBF03175_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3010 3.3530 1.0470 F 1 UNK -0.2043 2 C 1.2450 2.0990 0.5220 C.3 1 UNK 0.2639 3 F1 -0.0550 1.7230 0.3930 F 1 UNK -0.2043 4 C1 1.9180 2.0840 -0.8650 C.3 1 UNK 0.0662 5 C2 3.4040 2.4740 -0.7360 C.3 1 UNK 0.0014 6 C3 4.1280 1.4990 0.2150 C.3 1 UNK -0.0221 7 C4 3.4470 1.4930 1.6000 C.3 1 UNK 0.0014 8 C5 1.9620 1.1070 1.4590 C.3 1 UNK 0.0662 9 H 5.1870 1.7880 0.2930 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 6 1 7 6 9 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03176_H_1 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.1300 -0.4970 0.1750 N.3 1 UNK -0.2996 2 C 6.7970 -1.2880 1.3720 C.3 1 UNK 0.0540 3 C1 5.2650 -1.4430 1.4650 C.3 1 UNK 0.0158 4 C2 4.5440 -1.5560 0.0980 C.3 1 UNK 0.0027 5 C3 5.4170 -1.5930 -1.1790 C.3 1 UNK 0.0158 6 C4 6.9300 -1.4680 -0.9120 C.3 1 UNK 0.0540 7 C5 7.4680 -2.8150 -0.3920 C.3 1 UNK 0.0171 8 C6 7.4270 -2.6730 1.1390 C.3 1 UNK 0.0171 9 H 8.1650 -0.1260 0.1970 H 1 UNK 0.1232 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03176_H_2 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2212 2 C -1.6190 0.6990 1.0070 C.3 1 UNK 0.0688 3 C1 -0.1120 0.3340 1.0690 C.3 1 UNK -0.0063 4 C2 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0014 5 C3 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0171 6 C4 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0727 7 C5 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0188 8 C6 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0185 9 H -0.0090 -0.7580 0.9850 H 1 UNK 0.0329 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03176_H_3 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2209 2 C -1.6190 0.6990 1.0070 C.3 1 UNK 0.0725 3 C1 -0.1120 0.3340 1.0690 C.3 1 UNK 0.0132 4 C2 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0197 5 C3 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0132 6 C4 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0725 7 C5 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0188 8 C6 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0188 9 H 1.7660 0.7460 -0.0610 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03177_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.3330 0.3070 -2.2880 Cl 1 UNK -0.0825 2 C 0.1480 1.4390 -1.0780 C.ar 1 UNK 0.0557 3 C1 0.2270 1.1140 0.2540 C.ar 1 UNK 0.0120 4 C2 0.6110 2.0120 1.2230 C.ar 1 UNK -0.0014 5 C3 0.9350 3.3120 0.8340 C.ar 1 UNK -0.0002 6 C4 0.8650 3.6750 -0.5110 C.ar 1 UNK 0.0008 7 C5 0.4720 2.7380 -1.4670 C.ar 1 UNK 0.0111 8 O -0.0280 -0.3900 2.1600 O.3 1 UNK -0.2254 9 C6 -0.1200 -0.3060 0.7250 C.3 1 UNK 0.1281 10 C7 0.9270 -1.3320 0.1890 C.3 1 UNK 0.0332 11 H -1.1610 -0.5480 0.4640 H 1 UNK 0.0685 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 10 1 11 9 11 1 @MOLECULE FDBF03177_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.3330 0.3070 -2.2880 Cl 1 UNK -0.0825 2 C 0.1480 1.4390 -1.0780 C.ar 1 UNK 0.0560 3 C1 0.2270 1.1140 0.2540 C.ar 1 UNK 0.0180 4 C2 0.6110 2.0120 1.2230 C.ar 1 UNK -0.0010 5 C3 0.9350 3.3120 0.8340 C.ar 1 UNK -0.0002 6 C4 0.8650 3.6750 -0.5110 C.ar 1 UNK 0.0008 7 C5 0.4720 2.7380 -1.4670 C.ar 1 UNK 0.0112 8 O -0.0280 -0.3900 2.1600 O.3 1 UNK -0.2186 9 C6 -0.1200 -0.3060 0.7250 C.3 1 UNK 0.1709 10 C7 0.9270 -1.3320 0.1890 C.3 1 UNK 0.0113 11 H 1.9620 -1.1210 0.4970 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF03178_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3730 -1.0370 0.6200 C.3 1 UNK -0.0234 2 Cl -0.3330 0.3070 -2.2880 Cl 1 UNK -0.0825 3 C1 0.1480 1.4390 -1.0780 C.ar 1 UNK 0.0560 4 C2 0.2270 1.1140 0.2540 C.ar 1 UNK 0.0183 5 C3 0.6110 2.0120 1.2230 C.ar 1 UNK -0.0010 6 C4 0.9350 3.3120 0.8340 C.ar 1 UNK -0.0002 7 C5 0.8650 3.6750 -0.5110 C.ar 1 UNK 0.0008 8 C6 0.4720 2.7380 -1.4670 C.ar 1 UNK 0.0112 9 O -0.0280 -0.3900 2.1600 O.3 1 UNK -0.2183 10 C7 -0.1200 -0.3060 0.7250 C.3 1 UNK 0.1747 11 C8 0.9270 -1.3320 0.1890 C.3 1 UNK 0.0330 12 H 3.0540 -1.7920 0.2010 H 1 UNK 0.0313 @BOND 1 1 11 1 2 1 12 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 1 12 10 11 1 @MOLECULE FDBF03178_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3730 -1.0370 0.6200 C.3 1 UNK 0.0026 2 Cl -0.3330 0.3070 -2.2880 Cl 1 UNK -0.0825 3 C1 0.1480 1.4390 -1.0780 C.ar 1 UNK 0.0557 4 C2 0.2270 1.1140 0.2540 C.ar 1 UNK 0.0120 5 C3 0.6110 2.0120 1.2230 C.ar 1 UNK -0.0014 6 C4 0.9350 3.3120 0.8340 C.ar 1 UNK -0.0002 7 C5 0.8650 3.6750 -0.5110 C.ar 1 UNK 0.0008 8 C6 0.4720 2.7380 -1.4670 C.ar 1 UNK 0.0111 9 O -0.0280 -0.3900 2.1600 O.3 1 UNK -0.2254 10 C7 -0.1200 -0.3060 0.7250 C.3 1 UNK 0.1281 11 C8 0.9270 -1.3320 0.1890 C.3 1 UNK 0.0307 12 H -1.1610 -0.5480 0.4640 H 1 UNK 0.0685 @BOND 1 1 11 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 11 10 11 1 12 10 12 1 @MOLECULE FDBF03179_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1520 2.2750 -0.3760 O.3 1 UNK -0.2157 2 C 2.2770 1.5520 0.4780 C.3 1 UNK 0.2289 3 O1 -0.0130 1.2950 1.0100 O.3 1 UNK -0.4508 4 C1 0.8450 1.9350 0.1590 C.2 1 UNK 0.3435 5 O2 0.5170 2.6890 -0.7490 O.2 1 UNK -0.2476 6 C2 -2.4630 -0.4530 -1.3110 C.3 1 UNK 0.0035 7 C3 -3.3050 -1.0880 -0.1790 C.3 1 UNK 0.0002 8 C4 -3.4790 -0.1750 1.0460 C.3 1 UNK 0.0036 9 C5 -2.1190 0.3010 1.5670 C.3 1 UNK 0.0436 10 C6 -1.2950 0.9770 0.4740 C.3 1 UNK 0.1689 11 C7 -1.1250 0.0650 -0.7420 C.3 1 UNK 0.0436 12 C8 -4.2500 -0.9010 2.1490 C.3 1 UNK 0.0001 13 C9 -2.1710 -1.5250 -2.3780 C.3 1 UNK 0.0001 14 C10 -3.2410 0.6900 -1.9910 C.3 1 UNK 0.0001 15 H 2.4680 0.4770 0.3490 H 1 UNK 0.0780 @BOND 1 1 2 1 2 2 4 1 3 2 15 1 4 3 4 1 5 3 10 1 6 4 5 2 7 6 13 1 8 6 14 1 9 6 11 1 10 6 7 1 11 7 8 1 12 8 9 1 13 8 12 1 14 9 10 1 15 10 11 1 @MOLECULE FDBF03181_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.5760 -0.0110 0.2300 N.3 1 UNK -0.2935 2 C -1.1810 -1.2940 0.8020 C.3 1 UNK 0.0735 3 C1 0.0450 -1.8170 0.0620 C.3 1 UNK 0.0432 4 C2 1.1400 -0.7840 0.0090 C.ar 1 UNK -0.0234 5 C3 0.8320 0.5850 0.1030 C.ar 1 UNK -0.0103 6 C4 -0.5870 1.0670 0.3060 C.3 1 UNK 0.0953 7 C5 1.8670 1.5280 0.0290 C.ar 1 UNK -0.0032 8 C6 3.1880 1.1190 -0.1530 C.ar 1 UNK -0.0003 9 C7 3.4880 -0.2360 -0.2640 C.ar 1 UNK -0.0003 10 C8 2.4690 -1.1850 -0.1880 C.ar 1 UNK -0.0045 11 H -2.6020 0.1770 -0.1180 H 1 UNK 0.1236 @BOND 1 1 11 1 2 1 6 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 10 ar 7 4 5 ar 8 5 7 ar 9 5 6 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03183_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2632 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1602 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1575 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2671 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1361 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0446 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0707 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2973 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0707 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0446 12 C7 3.9270 -1.5950 -0.7570 C.ar 1 UNK 0.0529 13 C8 2.6660 -2.1280 -0.3730 C.ar 1 UNK 0.0149 14 C9 2.2590 -3.4060 -0.7560 C.ar 1 UNK 0.0013 15 C10 3.0990 -4.2010 -1.5370 C.ar 1 UNK 0.0001 16 C11 4.3450 -3.7170 -1.9350 C.ar 1 UNK 0.0013 17 C12 4.7510 -2.4380 -1.5530 C.ar 1 UNK 0.0149 18 H 0.3930 1.7330 2.5450 H 1 UNK 0.1232 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 12 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 18 1 14 10 11 1 15 12 17 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF03186_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2626 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1607 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1500 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.3136 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1293 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0443 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0743 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2714 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0743 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0443 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK 0.0896 13 H 4.0110 -1.3310 -0.6780 H 1 UNK 0.1484 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 13 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 11 1 @MOLECULE FDBF03186_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2646 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1589 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1707 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2146 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1500 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0462 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0740 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2765 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0740 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0462 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK 0.0459 13 H -0.8100 1.9840 2.2120 H 1 UNK 0.0495 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 12 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF03186_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2626 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1607 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1500 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.3136 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1293 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0443 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0742 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2725 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0742 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0443 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK 0.0721 13 C8 -1.1830 2.0140 2.0030 C.3 1 UNK 0.0188 14 H 4.0110 -1.3310 -0.6780 H 1 UNK 0.1484 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 14 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 11 1 15 12 13 1 @MOLECULE FDBF03186_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2646 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1589 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1707 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2146 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1500 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0462 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0743 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2728 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0743 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0462 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK 0.0675 13 C8 -1.1830 2.0140 2.0030 C.3 1 UNK -0.0090 14 H -1.5740 1.0170 1.7510 H 1 UNK 0.0327 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 12 1 13 10 11 1 14 12 13 1 15 13 14 1 @MOLECULE FDBF03187_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2632 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1602 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1575 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2671 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1361 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0448 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0740 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2765 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0740 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0448 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK 0.0459 13 C8 3.9270 -1.5950 -0.7570 C.ar 1 UNK 0.0529 14 C9 2.6660 -2.1280 -0.3730 C.ar 1 UNK 0.0149 15 C10 2.2590 -3.4060 -0.7560 C.ar 1 UNK 0.0013 16 C11 3.0990 -4.2010 -1.5370 C.ar 1 UNK 0.0001 17 C12 4.3450 -3.7170 -1.9350 C.ar 1 UNK 0.0013 18 C13 4.7510 -2.4380 -1.5530 C.ar 1 UNK 0.0149 19 H -0.8100 1.9840 2.2120 H 1 UNK 0.0495 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 13 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 11 1 15 12 19 1 16 13 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF03187_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2632 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1602 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1575 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2671 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1361 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0448 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0742 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2728 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0742 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0448 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK 0.0675 13 C8 3.9270 -1.5950 -0.7570 C.ar 1 UNK 0.0529 14 C9 2.6660 -2.1280 -0.3730 C.ar 1 UNK 0.0149 15 C10 2.2590 -3.4060 -0.7560 C.ar 1 UNK 0.0013 16 C11 3.0990 -4.2010 -1.5370 C.ar 1 UNK 0.0001 17 C12 4.3450 -3.7170 -1.9350 C.ar 1 UNK 0.0013 18 C13 4.7510 -2.4380 -1.5530 C.ar 1 UNK 0.0149 19 C14 -1.1830 2.0140 2.0030 C.3 1 UNK -0.0090 20 H -1.5740 1.0170 1.7510 H 1 UNK 0.0327 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 13 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 11 1 15 12 19 1 16 13 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 19 20 1 @MOLECULE FDBF03189_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2632 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1602 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1575 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2671 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1361 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0448 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0743 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2726 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0743 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0448 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK 0.0718 13 C8 3.9270 -1.5950 -0.7570 C.ar 1 UNK 0.0529 14 C9 2.6660 -2.1280 -0.3730 C.ar 1 UNK 0.0149 15 C10 2.2590 -3.4060 -0.7560 C.ar 1 UNK 0.0013 16 C11 3.0990 -4.2010 -1.5370 C.ar 1 UNK 0.0001 17 C12 4.3450 -3.7170 -1.9350 C.ar 1 UNK 0.0013 18 C13 4.7510 -2.4380 -1.5530 C.ar 1 UNK 0.0149 19 C14 -1.1830 2.0140 2.0030 C.3 1 UNK 0.0128 20 C15 -1.7300 0.6220 1.6510 C.3 1 UNK -0.0250 21 H -2.7230 0.6630 1.1810 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 13 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 11 1 15 12 19 1 16 13 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 19 20 1 23 20 21 1 @MOLECULE FDBF03190_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2626 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1607 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1500 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.3136 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1293 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0443 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0742 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2725 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0742 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0443 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK 0.0721 13 C8 -1.1830 2.0140 2.0030 C.3 1 UNK 0.0173 14 C9 -1.7300 0.6220 1.6510 C.3 1 UNK 0.0015 15 H 4.0110 -1.3310 -0.6780 H 1 UNK 0.1484 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 15 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 11 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF03190_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2646 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1589 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1707 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2146 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1500 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0462 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0743 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2725 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0743 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0462 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK 0.0718 13 C8 -1.1830 2.0140 2.0030 C.3 1 UNK 0.0128 14 C9 -1.7300 0.6220 1.6510 C.3 1 UNK -0.0250 15 H -2.7230 0.6630 1.1810 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 12 1 13 10 11 1 14 12 13 1 15 13 14 1 16 14 15 1 @MOLECULE FDBF03190_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2626 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1607 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1500 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.3136 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1293 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0443 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0742 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2725 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0742 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0443 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK 0.0721 13 C8 -1.1830 2.0140 2.0030 C.3 1 UNK 0.0173 14 C9 -1.7300 0.6220 1.6510 C.3 1 UNK 0.0014 15 C10 -3.1300 0.6800 0.9880 C.3 1 UNK 0.0000 16 H 4.0110 -1.3310 -0.6780 H 1 UNK 0.1484 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 16 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 11 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF03190_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2646 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1589 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1707 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2146 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1500 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0462 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0743 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2725 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0743 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0462 12 C7 0.1480 1.9080 2.7480 C.3 1 UNK 0.0721 13 C8 -1.1830 2.0140 2.0030 C.3 1 UNK 0.0170 14 C9 -1.7300 0.6220 1.6510 C.3 1 UNK -0.0031 15 C10 -3.1300 0.6800 0.9880 C.3 1 UNK -0.0263 16 H -3.1400 1.2080 0.0220 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 12 1 13 10 11 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 @MOLECULE FDBF03191_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2626 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1607 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1500 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.3136 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1294 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0457 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0908 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2179 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0908 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0457 12 H 4.0110 -1.3310 -0.6780 H 1 UNK 0.1484 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 12 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF03191_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4210 2.9170 1.0650 O.2 1 UNK -0.2712 2 C 4.5900 1.8510 0.4920 C.2 1 UNK 0.2646 3 N 5.7110 1.4930 -0.2310 N.am 1 UNK -0.1589 4 C1 5.6350 0.1840 -0.7920 C.2 1 UNK 0.1707 5 N1 4.3320 -0.3230 -0.3770 N.pl3 1 UNK -0.2146 6 C2 3.6000 0.6740 0.4480 C.3 1 UNK 0.1500 7 C3 3.3920 0.1830 1.8920 C.3 1 UNK 0.0460 8 C4 2.3840 1.0260 2.6790 C.3 1 UNK 0.0708 9 N2 1.1350 1.2040 1.9290 N.3 1 UNK -0.2973 10 C5 1.3830 1.9420 0.6850 C.3 1 UNK 0.0708 11 C6 2.3180 1.1670 -0.2480 C.3 1 UNK 0.0460 12 H 0.3930 1.7330 2.5450 H 1 UNK 0.1232 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 12 1 13 10 11 1 @MOLECULE FDBF03192_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9620 -0.3380 2.0090 O.3 1 UNK -0.2157 2 C 1.1570 -0.1680 0.5900 C.3 1 UNK 0.2289 3 O1 -1.1120 -0.9150 0.6170 O.3 1 UNK -0.4529 4 C1 0.1270 -1.1840 0.0910 C.2 1 UNK 0.3434 5 O2 0.3760 -2.1290 -0.6490 O.2 1 UNK -0.2476 6 N -4.1330 -0.2000 0.3720 N.4 1 UNK 0.3895 7 C2 -3.4460 -1.4400 0.9700 C.3 1 UNK -0.0287 8 C3 -2.1510 -1.8180 0.2540 C.3 1 UNK 0.1489 9 C4 -2.3060 -1.8810 -1.2610 C.3 1 UNK 0.0393 10 C5 -2.9490 -0.6200 -1.8220 C.3 1 UNK -0.0186 11 C6 -4.2800 -0.3250 -1.1470 C.3 1 UNK -0.0729 12 C7 -5.5430 -0.1110 0.9770 C.3 1 UNK -0.0957 13 C8 -3.4080 1.0910 0.7510 C.3 1 UNK -0.0957 14 H 0.9390 0.8700 0.2980 H 1 UNK 0.0780 @BOND 1 1 2 1 2 2 4 1 3 2 14 1 4 3 4 1 5 3 8 1 6 4 5 2 7 6 11 1 8 6 13 1 9 6 7 1 10 6 12 1 11 7 8 1 12 8 9 1 13 9 10 1 14 10 11 1 @MOLECULE FDBF03196_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2960 2 C 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1538 3 C1 2.7190 0.2450 0.7140 C.3 1 UNK 0.0819 4 C2 1.7450 1.4250 0.7990 C.3 1 UNK 0.0801 5 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2692 6 C3 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0873 7 C4 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0850 8 C5 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0083 9 C6 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0239 10 C7 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0434 11 C8 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 12 C9 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0098 13 C10 -3.4800 0.0030 0.4310 C.ar 1 UNK -0.0113 14 C11 -2.8320 -0.9970 -0.2840 C.ar 1 UNK 0.1306 15 C12 -1.5530 -0.7760 -0.8010 C.ar 1 UNK 0.0330 16 O1 -3.4370 -2.2010 -0.4920 O.3 1 UNK -0.4720 17 C13 -3.2160 -3.2150 0.4870 C.3 1 UNK 0.2524 18 H -4.4880 -0.1610 0.8390 H 1 UNK 0.0660 @BOND 1 1 2 2 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 11 1 8 6 7 1 9 6 8 1 10 8 15 ar 11 8 9 ar 12 9 10 1 13 9 12 ar 14 10 11 1 15 12 13 ar 16 13 14 ar 17 13 18 1 18 14 15 ar 19 14 16 1 20 16 17 1 @MOLECULE FDBF03196_H_2 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2963 2 C 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1494 3 C1 2.7190 0.2450 0.7140 C.3 1 UNK 0.0516 4 C2 1.7450 1.4250 0.7990 C.3 1 UNK 0.0754 5 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2695 6 C3 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0873 7 C4 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0846 8 C5 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0083 9 C6 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0233 10 C7 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0434 11 C8 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 12 C9 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0014 13 C10 -3.4800 0.0030 0.4310 C.ar 1 UNK 0.0366 14 C11 -2.8320 -0.9970 -0.2840 C.ar 1 UNK 0.1384 15 C12 -1.5530 -0.7760 -0.8010 C.ar 1 UNK 0.0336 16 O1 -3.4370 -2.2010 -0.4920 O.3 1 UNK -0.4714 17 C13 -3.2160 -3.2150 0.4870 C.3 1 UNK 0.2525 18 H 3.6860 0.5210 0.2670 H 1 UNK 0.0404 @BOND 1 1 2 2 2 2 7 1 3 2 3 1 4 3 18 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 7 1 10 6 8 1 11 8 15 ar 12 8 9 ar 13 9 10 1 14 9 12 ar 15 10 11 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 14 16 1 20 16 17 1 @MOLECULE FDBF03196_H_3 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0600 0.6280 0.0940 C.3 1 UNK -0.0176 2 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2960 3 C1 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1530 4 C2 2.7190 0.2450 0.7140 C.3 1 UNK 0.0694 5 C3 1.7450 1.4250 0.7990 C.3 1 UNK 0.0793 6 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2693 7 C4 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0873 8 C5 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0849 9 C6 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0083 10 C7 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0233 11 C8 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0434 12 C9 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 13 C10 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0014 14 C11 -3.4800 0.0030 0.4310 C.ar 1 UNK 0.0366 15 C12 -2.8320 -0.9970 -0.2840 C.ar 1 UNK 0.1384 16 C13 -1.5530 -0.7760 -0.8010 C.ar 1 UNK 0.0336 17 O1 -3.4370 -2.2010 -0.4920 O.3 1 UNK -0.4714 18 C14 -3.2160 -3.2150 0.4870 C.3 1 UNK 0.2525 19 H 4.7990 -0.1870 0.1110 H 1 UNK 0.0317 @BOND 1 1 19 1 2 1 4 1 3 2 3 2 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 1 11 7 9 1 12 9 16 ar 13 9 10 ar 14 10 11 1 15 10 13 ar 16 11 12 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 17 1 21 17 18 1 @MOLECULE FDBF03196_H_4 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0600 0.6280 0.0940 C.3 1 UNK 0.0092 2 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2960 3 C1 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1533 4 C2 2.7190 0.2450 0.7140 C.3 1 UNK 0.0736 5 C3 1.7450 1.4250 0.7990 C.3 1 UNK 0.0797 6 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2693 7 C4 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0873 8 C5 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0849 9 C6 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0083 10 C7 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0239 11 C8 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0434 12 C9 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 13 C10 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0098 14 C11 -3.4800 0.0030 0.4310 C.ar 1 UNK -0.0113 15 C12 -2.8320 -0.9970 -0.2840 C.ar 1 UNK 0.1306 16 C13 -1.5530 -0.7760 -0.8010 C.ar 1 UNK 0.0330 17 O1 -3.4370 -2.2010 -0.4920 O.3 1 UNK -0.4720 18 C14 -3.2160 -3.2150 0.4870 C.3 1 UNK 0.2524 19 H -4.4880 -0.1610 0.8390 H 1 UNK 0.0660 @BOND 1 1 4 1 2 2 3 2 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 12 1 9 7 8 1 10 7 9 1 11 9 16 ar 12 9 10 ar 13 10 11 1 14 10 13 ar 15 11 12 1 16 13 14 ar 17 14 15 ar 18 14 19 1 19 15 16 ar 20 15 17 1 21 17 18 1 @MOLECULE FDBF03197_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7280 -0.2000 0.9360 O.3 1 UNK -0.4720 2 C -5.8310 0.1440 0.0990 C.3 1 UNK 0.2524 3 O1 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2960 4 C1 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1538 5 C2 2.7190 0.2450 0.7140 C.3 1 UNK 0.0819 6 C3 1.7450 1.4250 0.7990 C.3 1 UNK 0.0801 7 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2692 8 C4 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0872 9 C5 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0850 10 C6 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0117 11 C7 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0205 12 C8 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0435 13 C9 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 14 C10 -2.8530 1.2300 0.6230 C.ar 1 UNK 0.0318 15 C11 -3.4800 0.0030 0.4310 C.ar 1 UNK 0.1306 16 C12 -2.8320 -0.9970 -0.2840 C.ar 1 UNK -0.0112 17 C13 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0086 18 H -3.3200 -1.9690 -0.4520 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 15 1 3 3 4 2 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 13 1 10 8 9 1 11 8 10 1 12 10 17 ar 13 10 11 ar 14 11 12 1 15 11 14 ar 16 12 13 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 18 1 @MOLECULE FDBF03197_H_2 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7280 -0.2000 0.9360 O.3 1 UNK -0.4714 2 C -5.8310 0.1440 0.0990 C.3 1 UNK 0.2525 3 O1 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2963 4 C1 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1494 5 C2 2.7190 0.2450 0.7140 C.3 1 UNK 0.0516 6 C3 1.7450 1.4250 0.7990 C.3 1 UNK 0.0754 7 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2695 8 C4 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0872 9 C5 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0846 10 C6 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0111 11 C7 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0205 12 C8 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0435 13 C9 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 14 C10 -2.8530 1.2300 0.6230 C.ar 1 UNK 0.0324 15 C11 -3.4800 0.0030 0.4310 C.ar 1 UNK 0.1384 16 C12 -2.8320 -0.9970 -0.2840 C.ar 1 UNK 0.0366 17 C13 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0002 18 H 3.6860 0.5210 0.2670 H 1 UNK 0.0404 @BOND 1 1 2 1 2 1 15 1 3 3 4 2 4 4 9 1 5 4 5 1 6 5 18 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 13 1 11 8 9 1 12 8 10 1 13 10 17 ar 14 10 11 ar 15 11 12 1 16 11 14 ar 17 12 13 1 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF03197_H_3 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7280 -0.2000 0.9360 O.3 1 UNK -0.4714 2 C -5.8310 0.1440 0.0990 C.3 1 UNK 0.2525 3 C1 4.0600 0.6280 0.0940 C.3 1 UNK -0.0176 4 O1 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2960 5 C2 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1530 6 C3 2.7190 0.2450 0.7140 C.3 1 UNK 0.0694 7 C4 1.7450 1.4250 0.7990 C.3 1 UNK 0.0793 8 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2693 9 C5 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0872 10 C6 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0849 11 C7 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0111 12 C8 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0205 13 C9 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0435 14 C10 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 15 C11 -2.8530 1.2300 0.6230 C.ar 1 UNK 0.0324 16 C12 -3.4800 0.0030 0.4310 C.ar 1 UNK 0.1384 17 C13 -2.8320 -0.9970 -0.2840 C.ar 1 UNK 0.0366 18 C14 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0002 19 H 4.7990 -0.1870 0.1110 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 16 1 3 3 19 1 4 3 6 1 5 4 5 2 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 14 1 12 9 10 1 13 9 11 1 14 11 18 ar 15 11 12 ar 16 12 13 1 17 12 15 ar 18 13 14 1 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF03197_H_4 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7280 -0.2000 0.9360 O.3 1 UNK -0.4720 2 C -5.8310 0.1440 0.0990 C.3 1 UNK 0.2524 3 C1 4.0600 0.6280 0.0940 C.3 1 UNK 0.0092 4 O1 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2960 5 C2 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1533 6 C3 2.7190 0.2450 0.7140 C.3 1 UNK 0.0736 7 C4 1.7450 1.4250 0.7990 C.3 1 UNK 0.0797 8 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2693 9 C5 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0872 10 C6 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0849 11 C7 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0117 12 C8 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0205 13 C9 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0435 14 C10 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 15 C11 -2.8530 1.2300 0.6230 C.ar 1 UNK 0.0318 16 C12 -3.4800 0.0030 0.4310 C.ar 1 UNK 0.1306 17 C13 -2.8320 -0.9970 -0.2840 C.ar 1 UNK -0.0112 18 C14 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0086 19 H -3.3200 -1.9690 -0.4520 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 16 1 3 3 6 1 4 4 5 2 5 5 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 14 1 11 9 10 1 12 9 11 1 13 11 18 ar 14 11 12 ar 15 12 13 1 16 12 15 ar 17 13 14 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 @MOLECULE FDBF03198_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0600 0.6280 0.0940 C.3 1 UNK -0.0176 2 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2960 3 C1 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1530 4 C2 2.7190 0.2450 0.7140 C.3 1 UNK 0.0694 5 C3 1.7450 1.4250 0.7990 C.3 1 UNK 0.0793 6 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2693 7 C4 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0872 8 C5 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0849 9 C6 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0113 10 C7 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0235 11 C8 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0434 12 C9 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 13 C10 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0045 14 C11 -3.4800 0.0030 0.4310 C.ar 1 UNK -0.0003 15 C12 -2.8320 -0.9970 -0.2840 C.ar 1 UNK -0.0003 16 C13 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0033 17 H 4.7990 -0.1870 0.1110 H 1 UNK 0.0317 @BOND 1 1 17 1 2 1 4 1 3 2 3 2 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 1 11 7 9 1 12 9 16 ar 13 9 10 ar 14 10 11 1 15 10 13 ar 16 11 12 1 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF03198_H_2 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0600 0.6280 0.0940 C.3 1 UNK 0.0092 2 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2960 3 C1 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1533 4 C2 2.7190 0.2450 0.7140 C.3 1 UNK 0.0736 5 C3 1.7450 1.4250 0.7990 C.3 1 UNK 0.0797 6 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2693 7 C4 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0872 8 C5 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0849 9 C6 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0119 10 C7 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0235 11 C8 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0434 12 C9 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 13 C10 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0051 14 C11 -3.4800 0.0030 0.4310 C.ar 1 UNK -0.0087 15 C12 -2.8320 -0.9970 -0.2840 C.ar 1 UNK -0.0454 16 C13 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0116 17 H -3.3200 -1.9690 -0.4520 H 1 UNK 0.0630 @BOND 1 1 4 1 2 2 3 2 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 12 1 9 7 8 1 10 7 9 1 11 9 16 ar 12 9 10 ar 13 10 11 1 14 10 13 ar 15 11 12 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 17 1 @MOLECULE FDBF03198_H_3 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0600 0.6280 0.0940 C.3 1 UNK 0.0092 2 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2960 3 C1 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1533 4 C2 2.7190 0.2450 0.7140 C.3 1 UNK 0.0736 5 C3 1.7450 1.4250 0.7990 C.3 1 UNK 0.0797 6 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2693 7 C4 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0872 8 C5 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0849 9 C6 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0113 10 C7 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0241 11 C8 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0434 12 C9 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 13 C10 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0128 14 C11 -3.4800 0.0030 0.4310 C.ar 1 UNK -0.0454 15 C12 -2.8320 -0.9970 -0.2840 C.ar 1 UNK -0.0086 16 C13 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0039 17 H -4.4880 -0.1610 0.8390 H 1 UNK 0.0630 @BOND 1 1 4 1 2 2 3 2 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 12 1 9 7 8 1 10 7 9 1 11 9 16 ar 12 9 10 ar 13 10 11 1 14 10 13 ar 15 11 12 1 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar @MOLECULE FDBF03198_H_4 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2960 2 C 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1538 3 C1 2.7190 0.2450 0.7140 C.3 1 UNK 0.0819 4 C2 1.7450 1.4250 0.7990 C.3 1 UNK 0.0801 5 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2692 6 C3 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0872 7 C4 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0850 8 C5 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0119 9 C6 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0235 10 C7 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0434 11 C8 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 12 C9 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0051 13 C10 -3.4800 0.0030 0.4310 C.ar 1 UNK -0.0087 14 C11 -2.8320 -0.9970 -0.2840 C.ar 1 UNK -0.0454 15 C12 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0116 16 H -3.3200 -1.9690 -0.4520 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 11 1 8 6 7 1 9 6 8 1 10 8 15 ar 11 8 9 ar 12 9 10 1 13 9 12 ar 14 10 11 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 16 1 @MOLECULE FDBF03198_H_5 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2960 2 C 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1538 3 C1 2.7190 0.2450 0.7140 C.3 1 UNK 0.0819 4 C2 1.7450 1.4250 0.7990 C.3 1 UNK 0.0801 5 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2692 6 C3 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0872 7 C4 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0850 8 C5 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0113 9 C6 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0241 10 C7 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0434 11 C8 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 12 C9 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0128 13 C10 -3.4800 0.0030 0.4310 C.ar 1 UNK -0.0454 14 C11 -2.8320 -0.9970 -0.2840 C.ar 1 UNK -0.0086 15 C12 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0039 16 H -4.4880 -0.1610 0.8390 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 11 1 8 6 7 1 9 6 8 1 10 8 15 ar 11 8 9 ar 12 9 10 1 13 9 12 ar 14 10 11 1 15 12 13 ar 16 13 14 ar 17 13 16 1 18 14 15 ar @MOLECULE FDBF03198_H_6 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1520 -2.0470 0.2630 O.2 1 UNK -0.2963 2 C 2.0760 -0.8700 -0.0850 C.2 1 UNK 0.1494 3 C1 2.7190 0.2450 0.7140 C.3 1 UNK 0.0516 4 C2 1.7450 1.4250 0.7990 C.3 1 UNK 0.0754 5 N 1.2150 1.8270 -0.5150 N.3 1 UNK -0.2695 6 C3 0.4820 0.7350 -1.2050 C.3 1 UNK 0.0872 7 C4 1.4270 -0.4660 -1.3890 C.3 1 UNK 0.0846 8 C5 -0.8910 0.4450 -0.6000 C.ar 1 UNK -0.0113 9 C6 -1.5700 1.4660 0.1030 C.ar 1 UNK -0.0235 10 C7 -0.9190 2.8020 0.3660 C.3 1 UNK 0.0434 11 C8 0.3670 3.0220 -0.4310 C.3 1 UNK 0.0770 12 C9 -2.8530 1.2300 0.6230 C.ar 1 UNK -0.0045 13 C10 -3.4800 0.0030 0.4310 C.ar 1 UNK -0.0003 14 C11 -2.8320 -0.9970 -0.2840 C.ar 1 UNK -0.0003 15 C12 -1.5530 -0.7760 -0.8010 C.ar 1 UNK -0.0033 16 H 3.6860 0.5210 0.2670 H 1 UNK 0.0404 @BOND 1 1 2 2 2 2 7 1 3 2 3 1 4 3 16 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 7 1 10 6 8 1 11 8 15 ar 12 8 9 ar 13 9 10 1 14 9 12 ar 15 10 11 1 16 12 13 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF03199_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK -0.0450 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK -0.0070 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK 0.0160 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0749 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK 0.0160 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK -0.0070 7 C6 -5.2670 -0.6560 1.7010 C.3 1 UNK 0.1169 8 C7 -6.1020 0.4820 2.2520 C.3 1 UNK 0.0253 9 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2488 10 C8 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3435 11 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.1869 12 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.1610 13 H 1.9840 1.7350 -0.0300 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 13 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 11 1 10 7 8 1 11 9 10 2 12 10 11 am 13 10 12 am @MOLECULE FDBF03199_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK -0.0082 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK -0.0438 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK 0.0083 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0744 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK 0.0166 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK 0.0007 7 C6 -5.2670 -0.6560 1.7010 C.3 1 UNK 0.1169 8 C7 -6.1020 0.4820 2.2520 C.3 1 UNK 0.0253 9 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2488 10 C8 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3435 11 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.1869 12 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.1610 13 H 0.6960 0.6060 -1.8780 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 2 13 1 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 11 1 10 7 8 1 11 9 10 2 12 10 11 am 13 10 12 am @MOLECULE FDBF03199_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK 0.0001 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK 0.0013 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK 0.0166 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0749 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK 0.0166 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK 0.0013 7 C6 -5.2670 -0.6560 1.7010 C.3 1 UNK 0.0910 8 C7 -6.1020 0.4820 2.2520 C.3 1 UNK 0.0231 9 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2506 10 C8 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3243 11 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.2873 12 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.1624 13 H -5.8950 -1.0730 -0.3420 H 1 UNK 0.1510 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 12 1 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 8 1 10 9 10 2 11 10 11 am 12 10 12 am 13 11 13 1 @MOLECULE FDBF03199_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK 0.0001 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK 0.0013 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK 0.0166 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0749 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK 0.0166 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK 0.0013 7 C6 -6.1460 -1.2400 -0.5340 C.3 1 UNK 0.0910 8 C7 -5.7560 -2.6720 -0.8330 C.3 1 UNK 0.0231 9 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2506 10 C8 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3243 11 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.2873 12 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.1624 13 H -5.2310 -0.6320 1.3420 H 1 UNK 0.1510 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 12 1 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 11 1 10 9 10 2 11 10 11 am 12 10 12 am 13 11 13 1 @MOLECULE FDBF03200_H_1 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK -0.0422 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK 0.0283 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK 0.0189 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0750 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK 0.0160 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK -0.0069 7 C6 -5.2670 -0.6560 1.7010 C.3 1 UNK 0.1169 8 C7 -6.1020 0.4820 2.2520 C.3 1 UNK 0.0253 9 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2488 10 C8 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3435 11 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.1869 12 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.1610 13 O1 1.8340 1.1400 -2.6270 O.2 1 UNK -0.2913 14 C9 0.8560 0.5090 -2.1810 C.2 1 UNK 0.1729 15 C10 0.3540 -0.6980 -2.9640 C.3 1 UNK 0.0772 16 H 1.9840 1.7350 -0.0300 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 16 1 3 1 6 ar 4 2 14 1 5 2 3 ar 6 3 4 ar 7 4 12 1 8 4 5 ar 9 5 6 ar 10 7 11 1 11 7 8 1 12 9 10 2 13 10 11 am 14 10 12 am 15 13 14 2 16 14 15 1 @MOLECULE FDBF03200_H_2 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK 0.0029 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK 0.0360 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK 0.0195 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0750 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK 0.0167 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK 0.0014 7 C6 -5.2670 -0.6560 1.7010 C.3 1 UNK 0.0910 8 C7 -6.1020 0.4820 2.2520 C.3 1 UNK 0.0231 9 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2506 10 C8 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3243 11 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.2873 12 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.1624 13 O1 1.8340 1.1400 -2.6270 O.2 1 UNK -0.2913 14 C9 0.8560 0.5090 -2.1810 C.2 1 UNK 0.1735 15 C10 0.3540 -0.6980 -2.9640 C.3 1 UNK 0.0773 16 H -5.8950 -1.0730 -0.3420 H 1 UNK 0.1510 @BOND 1 1 2 ar 2 1 6 ar 3 2 14 1 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 11 1 10 7 8 1 11 9 10 2 12 10 11 am 13 10 12 am 14 11 16 1 15 13 14 2 16 14 15 1 @MOLECULE FDBF03200_H_3 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK 0.0029 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK 0.0360 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK 0.0195 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0750 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK 0.0167 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK 0.0014 7 C6 -6.1460 -1.2400 -0.5340 C.3 1 UNK 0.0910 8 C7 -5.7560 -2.6720 -0.8330 C.3 1 UNK 0.0231 9 O -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2506 10 C8 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3243 11 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.2873 12 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.1624 13 O1 1.8340 1.1400 -2.6270 O.2 1 UNK -0.2913 14 C9 0.8560 0.5090 -2.1810 C.2 1 UNK 0.1735 15 C10 0.3540 -0.6980 -2.9640 C.3 1 UNK 0.0773 16 H -5.2310 -0.6320 1.3420 H 1 UNK 0.1510 @BOND 1 1 2 ar 2 1 6 ar 3 2 14 1 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 11 1 11 9 10 2 12 10 11 am 13 10 12 am 14 11 16 1 15 13 14 2 16 14 15 1 @MOLECULE FDBF03201_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK 0.1310 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK -0.0096 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK 0.0113 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0746 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK 0.0197 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK 0.0376 7 C6 -5.2670 -0.6560 1.7010 C.3 1 UNK 0.1169 8 C7 -6.1020 0.4820 2.2520 C.3 1 UNK 0.0253 9 C8 3.0230 1.7880 1.1380 C.3 1 UNK 0.2524 10 O 2.2470 1.7860 -0.0560 O.3 1 UNK -0.4720 11 O1 -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2488 12 C9 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3435 13 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.1869 14 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.1610 15 H 0.6960 0.6060 -1.8780 H 1 UNK 0.0661 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 15 1 5 2 3 ar 6 3 4 ar 7 4 14 1 8 4 5 ar 9 5 6 ar 10 7 13 1 11 7 8 1 12 9 10 1 13 11 12 2 14 12 13 am 15 12 14 am @MOLECULE FDBF03201_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK 0.1382 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK 0.0382 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK 0.0198 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0752 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK 0.0198 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK 0.0382 7 C6 -5.2670 -0.6560 1.7010 C.3 1 UNK 0.1169 8 C7 -6.1020 0.4820 2.2520 C.3 1 UNK 0.0253 9 C8 3.0230 1.7880 1.1380 C.3 1 UNK 0.1805 10 O 2.2470 1.7860 -0.0560 O.3 1 UNK -0.4799 11 O1 -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2488 12 C9 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3435 13 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.1869 14 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.1610 15 H 4.0440 1.4560 0.8990 H 1 UNK 0.0811 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 14 1 7 4 5 ar 8 5 6 ar 9 7 13 1 10 7 8 1 11 9 10 1 12 9 15 1 13 11 12 2 14 12 13 am 15 12 14 am @MOLECULE FDBF03201_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK 0.1388 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK 0.0382 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK 0.0198 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0751 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK 0.0198 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK 0.0382 7 C6 -5.2670 -0.6560 1.7010 C.3 1 UNK 0.0910 8 C7 -6.1020 0.4820 2.2520 C.3 1 UNK 0.0231 9 C8 3.0230 1.7880 1.1380 C.3 1 UNK 0.2525 10 O 2.2470 1.7860 -0.0560 O.3 1 UNK -0.4714 11 O1 -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2506 12 C9 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3243 13 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.2873 14 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.1624 15 H -5.8950 -1.0730 -0.3420 H 1 UNK 0.1510 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 14 1 7 4 5 ar 8 5 6 ar 9 7 13 1 10 7 8 1 11 9 10 1 12 11 12 2 13 12 13 am 14 12 14 am 15 13 15 1 @MOLECULE FDBF03201_H_4 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9090 1.5280 0.0790 C.ar 1 UNK 0.1388 2 C1 0.2000 0.9040 -0.9430 C.ar 1 UNK 0.0382 3 C2 -1.1620 0.6490 -0.7840 C.ar 1 UNK 0.0198 4 C3 -1.8090 1.0180 0.3950 C.ar 1 UNK 0.0751 5 C4 -1.0930 1.6430 1.4170 C.ar 1 UNK 0.0198 6 C5 0.2690 1.8980 1.2580 C.ar 1 UNK 0.0382 7 C6 -6.1460 -1.2400 -0.5340 C.3 1 UNK 0.0910 8 C7 -5.7560 -2.6720 -0.8330 C.3 1 UNK 0.0231 9 C8 3.0230 1.7880 1.1380 C.3 1 UNK 0.2525 10 O 2.2470 1.7860 -0.0560 O.3 1 UNK -0.4714 11 O1 -3.9410 0.2240 -1.5790 O.2 1 UNK -0.2506 12 C9 -4.0570 0.1470 -0.3540 C.2 1 UNK 0.3243 13 N -5.1230 -0.5600 0.2500 N.am 1 UNK -0.2873 14 N1 -3.1710 0.7620 0.5540 N.am 1 UNK -0.1624 15 H -5.2310 -0.6320 1.3420 H 1 UNK 0.1510 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 14 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 13 1 11 9 10 1 12 11 12 2 13 12 13 am 14 12 14 am 15 13 15 1 @MOLECULE FDBF03202_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6920 -0.2720 0.5270 O.3 1 UNK -0.5048 2 C 2.3250 -0.2900 0.4350 C.ar 1 UNK 0.1432 3 C1 1.5900 0.8910 0.4560 C.ar 1 UNK 0.1020 4 C2 0.1990 0.8430 0.3600 C.ar 1 UNK 0.0133 5 C3 -0.4500 -0.3870 0.2420 C.ar 1 UNK 0.0009 6 C4 0.2920 -1.5670 0.2210 C.ar 1 UNK 0.0031 7 C5 1.6830 -1.5190 0.3180 C.ar 1 UNK 0.0373 8 N 2.7640 3.1910 0.6740 N.1 1 UNK -0.1907 9 C6 2.2380 2.1610 0.5770 C.1 1 UNK 0.1035 10 H 4.2520 -0.7040 -0.3150 H 1 UNK 0.2922 @BOND 1 1 10 1 2 1 2 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 3 @MOLECULE FDBF03202_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6920 -0.2720 0.5270 O.3 1 UNK -0.2859 2 C 2.3250 -0.2900 0.4350 C.ar 1 UNK 0.2052 3 C1 1.5900 0.8910 0.4560 C.ar 1 UNK 0.1066 4 C2 0.1990 0.8430 0.3600 C.ar 1 UNK 0.0052 5 C3 -0.4500 -0.3870 0.2420 C.ar 1 UNK -0.0442 6 C4 0.2920 -1.5670 0.2210 C.ar 1 UNK -0.0050 7 C5 1.6830 -1.5190 0.3180 C.ar 1 UNK 0.0421 8 N 2.7640 3.1910 0.6740 N.1 1 UNK -0.1907 9 C6 2.2380 2.1610 0.5770 C.1 1 UNK 0.1036 10 H -1.5460 -0.4250 0.1660 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 8 9 3 @MOLECULE FDBF03203_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4160 -0.8310 -0.5610 C.3 1 UNK 0.1806 2 O 3.6920 -0.2720 0.5270 O.3 1 UNK -0.4792 3 C1 2.3250 -0.2900 0.4350 C.ar 1 UNK 0.1476 4 C2 1.5900 0.8910 0.4560 C.ar 1 UNK 0.1023 5 C3 0.1990 0.8430 0.3600 C.ar 1 UNK 0.0133 6 C4 -0.4500 -0.3870 0.2420 C.ar 1 UNK 0.0009 7 C5 0.2920 -1.5670 0.2210 C.ar 1 UNK 0.0032 8 C6 1.6830 -1.5190 0.3180 C.ar 1 UNK 0.0376 9 N 2.7640 3.1910 0.6740 N.1 1 UNK -0.1907 10 C7 2.2380 2.1610 0.5770 C.1 1 UNK 0.1035 11 H 5.3920 -0.3330 -0.6570 H 1 UNK 0.0811 @BOND 1 1 11 1 2 1 2 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 3 @MOLECULE FDBF03203_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4160 -0.8310 -0.5610 C.3 1 UNK 0.2525 2 O 3.6920 -0.2720 0.5270 O.3 1 UNK -0.4707 3 C1 2.3250 -0.2900 0.4350 C.ar 1 UNK 0.1482 4 C2 1.5900 0.8910 0.4560 C.ar 1 UNK 0.1017 5 C3 0.1990 0.8430 0.3600 C.ar 1 UNK 0.0050 6 C4 -0.4500 -0.3870 0.2420 C.ar 1 UNK -0.0442 7 C5 0.2920 -1.5670 0.2210 C.ar 1 UNK -0.0052 8 C6 1.6830 -1.5190 0.3180 C.ar 1 UNK 0.0370 9 N 2.7640 3.1910 0.6740 N.1 1 UNK -0.1907 10 C7 2.2380 2.1610 0.5770 C.1 1 UNK 0.1035 11 H -1.5460 -0.4250 0.1660 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 9 10 3 @MOLECULE FDBF03205_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5030 -2.4650 0.6940 S.O2 1 UNK 0.0750 2 O -1.8400 -3.3490 -0.4050 O.2 1 UNK -0.1528 3 O1 -2.4160 -1.4020 1.0640 O.2 1 UNK -0.1528 4 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.1006 5 C -1.1630 -3.4570 2.1580 C.3 1 UNK 0.2016 6 O2 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4616 7 C1 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1010 8 C2 4.6570 -2.3810 -0.6820 C.ar 1 UNK 0.0319 9 C3 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0383 10 C4 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1445 11 C5 2.0360 -4.7480 -0.3310 C.ar 1 UNK 0.0388 12 C6 0.9240 -3.9640 -0.0040 C.ar 1 UNK 0.0212 13 C7 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0908 14 C8 2.2390 -1.9250 -0.0970 C.ar 1 UNK 0.0211 15 H 6.3280 -3.7030 -1.2980 H 1 UNK 0.1036 @BOND 1 1 2 2 2 1 4 1 3 1 3 2 4 1 5 1 5 4 13 1 6 6 7 ar 7 6 10 ar 8 7 15 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03205_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5030 -2.4650 0.6940 S.O2 1 UNK 0.0750 2 O -1.8400 -3.3490 -0.4050 O.2 1 UNK -0.1528 3 O1 -2.4160 -1.4020 1.0640 O.2 1 UNK -0.1528 4 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.1006 5 C -1.1630 -3.4570 2.1580 C.3 1 UNK 0.2016 6 O2 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4511 7 C1 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1712 8 C2 4.6570 -2.3810 -0.6820 C.ar 1 UNK -0.0043 9 C3 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0312 10 C4 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1449 11 C5 2.0360 -4.7480 -0.3310 C.ar 1 UNK 0.0389 12 C6 0.9240 -3.9640 -0.0040 C.ar 1 UNK 0.0212 13 C7 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0908 14 C8 2.2390 -1.9250 -0.0970 C.ar 1 UNK 0.0206 15 H 5.0720 -1.3630 -0.6510 H 1 UNK 0.0663 @BOND 1 1 2 2 2 1 4 1 3 1 3 2 4 1 5 1 5 4 13 1 6 6 7 ar 7 6 10 ar 8 7 8 ar 9 8 15 1 10 8 9 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03210_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5030 -2.4650 0.6940 S.O2 1 UNK 0.0750 2 O -1.8400 -3.3490 -0.4050 O.2 1 UNK -0.1528 3 O1 -2.4160 -1.4020 1.0640 O.2 1 UNK -0.1528 4 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.1006 5 C -1.1630 -3.4570 2.1580 C.3 1 UNK 0.2016 6 O2 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4584 7 C1 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1155 8 C2 4.6570 -2.3810 -0.6820 C.ar 1 UNK -0.0116 9 C3 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0307 10 C4 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1443 11 C5 2.0360 -4.7480 -0.3310 C.ar 1 UNK 0.0388 12 C6 0.9240 -3.9640 -0.0040 C.ar 1 UNK 0.0212 13 C7 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0908 14 C8 2.2390 -1.9250 -0.0970 C.ar 1 UNK 0.0205 15 C9 6.7320 -3.7450 -1.4190 C.3 1 UNK 0.0718 16 H 5.0720 -1.3630 -0.6510 H 1 UNK 0.0658 @BOND 1 1 2 2 2 1 4 1 3 1 3 2 4 1 5 1 5 4 13 1 6 6 7 ar 7 6 10 ar 8 7 15 1 9 7 8 ar 10 8 16 1 11 8 9 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF03210_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5030 -2.4650 0.6940 S.O2 1 UNK 0.0750 2 O -1.8400 -3.3490 -0.4050 O.2 1 UNK -0.1528 3 O1 -2.4160 -1.4020 1.0640 O.2 1 UNK -0.1528 4 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.1006 5 C -1.1630 -3.4570 2.1580 C.3 1 UNK 0.2016 6 O2 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4581 7 C1 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1186 8 C2 4.6570 -2.3810 -0.6820 C.ar 1 UNK 0.0357 9 C3 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0386 10 C4 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1449 11 C5 2.0360 -4.7480 -0.3310 C.ar 1 UNK 0.0389 12 C6 0.9240 -3.9640 -0.0040 C.ar 1 UNK 0.0212 13 C7 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0908 14 C8 2.2390 -1.9250 -0.0970 C.ar 1 UNK 0.0212 15 C9 6.7320 -3.7450 -1.4190 C.3 1 UNK 0.0385 16 H 7.2580 -4.4040 -0.7120 H 1 UNK 0.0394 @BOND 1 1 2 2 2 1 4 1 3 1 3 2 4 1 5 1 5 4 13 1 6 6 7 ar 7 6 10 ar 8 7 15 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 15 16 1 @MOLECULE FDBF03212_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5030 -2.4650 0.6940 S.O2 1 UNK 0.0750 2 O -1.8400 -3.3490 -0.4050 O.2 1 UNK -0.1528 3 O1 -2.4160 -1.4020 1.0640 O.2 1 UNK -0.1528 4 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.1006 5 C -1.1630 -3.4570 2.1580 C.3 1 UNK 0.2016 6 O2 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4584 7 C1 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1151 8 C2 4.6570 -2.3810 -0.6820 C.ar 1 UNK -0.0116 9 C3 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0307 10 C4 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1443 11 C5 2.0360 -4.7480 -0.3310 C.ar 1 UNK 0.0388 12 C6 0.9240 -3.9640 -0.0040 C.ar 1 UNK 0.0212 13 C7 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0908 14 C8 2.2390 -1.9250 -0.0970 C.ar 1 UNK 0.0205 15 C9 6.7320 -3.7450 -1.4190 C.3 1 UNK 0.0639 16 C10 7.4680 -4.6680 -0.4300 C.3 1 UNK 0.0084 17 H 5.0720 -1.3630 -0.6510 H 1 UNK 0.0658 @BOND 1 1 2 2 2 1 4 1 3 1 3 2 4 1 5 1 5 4 13 1 6 6 7 ar 7 6 10 ar 8 7 15 1 9 7 8 ar 10 8 17 1 11 8 9 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 1 @MOLECULE FDBF03212_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5030 -2.4650 0.6940 S.O2 1 UNK 0.0750 2 O -1.8400 -3.3490 -0.4050 O.2 1 UNK -0.1528 3 O1 -2.4160 -1.4020 1.0640 O.2 1 UNK -0.1528 4 N -0.0690 -1.8250 0.4280 N.pl3 1 UNK -0.1006 5 C -1.1630 -3.4570 2.1580 C.3 1 UNK 0.2016 6 O2 4.4460 -4.6820 -0.8750 O.2 1 UNK -0.4578 7 C1 5.2790 -3.5950 -0.9840 C.ar 1 UNK 0.1225 8 C2 4.6570 -2.3810 -0.6820 C.ar 1 UNK 0.0360 9 C3 3.3370 -2.7210 -0.4240 C.ar 1 UNK 0.0386 10 C4 3.2540 -4.1010 -0.5440 C.ar 1 UNK 0.1449 11 C5 2.0360 -4.7480 -0.3310 C.ar 1 UNK 0.0389 12 C6 0.9240 -3.9640 -0.0040 C.ar 1 UNK 0.0212 13 C7 1.0150 -2.5700 0.1130 C.ar 1 UNK 0.0908 14 C8 2.2390 -1.9250 -0.0970 C.ar 1 UNK 0.0212 15 C9 6.7320 -3.7450 -1.4190 C.3 1 UNK 0.0600 16 C10 7.4680 -4.6680 -0.4300 C.3 1 UNK -0.0184 17 H 8.5540 -4.5600 -0.5700 H 1 UNK 0.0317 @BOND 1 1 2 2 2 1 4 1 3 1 3 2 4 1 5 1 5 4 13 1 6 6 7 ar 7 6 10 ar 8 7 15 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 15 16 1 18 16 17 1 @MOLECULE FDBF03213_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1730 2.8750 1.7970 O.3 1 UNK -0.2239 2 C 1.4780 1.9890 0.9200 C.3 1 UNK 0.1705 3 F 7.9390 -1.5300 -1.4080 F 1 UNK -0.2042 4 C1 6.8230 -1.0120 -0.8770 C.ar 1 UNK 0.1400 5 C2 6.1620 0.0320 -1.5250 C.ar 1 UNK 0.0284 6 C3 4.9980 0.5850 -0.9750 C.ar 1 UNK 0.0141 7 C4 4.2970 1.7100 -1.6810 C.3 1 UNK 0.0333 8 C5 3.3170 2.4000 -0.7420 C.3 1 UNK 0.0506 9 C6 2.5120 1.3400 0.0080 C.3 1 UNK 0.1923 10 O1 3.3600 0.5290 0.8350 O.3 1 UNK -0.4772 11 C7 4.4910 0.0570 0.2200 C.ar 1 UNK 0.1346 12 C8 5.1620 -0.9800 0.8740 C.ar 1 UNK 0.0389 13 C9 6.3250 -1.5150 0.3230 C.ar 1 UNK 0.0327 14 H 0.9180 1.2610 1.5250 H 1 UNK 0.0699 @BOND 1 1 2 1 2 2 9 1 3 2 14 1 4 3 4 1 5 4 5 ar 6 4 13 ar 7 5 6 ar 8 6 7 1 9 6 11 ar 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03214_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6990 0.9760 1.7610 C.3 1 UNK 0.0104 2 O 2.1730 2.8750 1.7970 O.3 1 UNK -0.2196 3 C1 1.4780 1.9890 0.9200 C.3 1 UNK 0.1874 4 F 7.9390 -1.5300 -1.4080 F 1 UNK -0.2042 5 C2 6.8230 -1.0120 -0.8770 C.ar 1 UNK 0.1400 6 C3 6.1620 0.0320 -1.5250 C.ar 1 UNK 0.0284 7 C4 4.9980 0.5850 -0.9750 C.ar 1 UNK 0.0141 8 C5 4.2970 1.7100 -1.6810 C.3 1 UNK 0.0333 9 C6 3.3170 2.4000 -0.7420 C.3 1 UNK 0.0510 10 C7 2.5120 1.3400 0.0080 C.3 1 UNK 0.1959 11 O1 3.3600 0.5290 0.8350 O.3 1 UNK -0.4769 12 C8 4.4910 0.0570 0.2200 C.ar 1 UNK 0.1346 13 C9 5.1620 -0.9800 0.8740 C.ar 1 UNK 0.0389 14 C10 6.3250 -1.5150 0.3230 C.ar 1 UNK 0.0327 15 H 0.1710 0.2390 1.1380 H 1 UNK 0.0339 @BOND 1 1 3 1 2 1 15 1 3 2 3 1 4 3 10 1 5 4 5 1 6 5 6 ar 7 5 14 ar 8 6 7 ar 9 7 8 1 10 7 12 ar 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03216_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6990 -0.9760 1.7610 C.3 1 UNK 0.0631 2 C1 0.6990 0.9760 1.7610 C.3 1 UNK 0.1249 3 N 0.0000 0.0000 0.9360 N.3 1 UNK -0.2198 4 O 2.1730 2.8750 1.7970 O.3 1 UNK -0.2177 5 C2 1.4780 1.9890 0.9200 C.3 1 UNK 0.2088 6 F 7.9390 -1.5300 -1.4080 F 1 UNK -0.2042 7 C3 6.8230 -1.0120 -0.8770 C.ar 1 UNK 0.1400 8 C4 6.1620 0.0320 -1.5250 C.ar 1 UNK 0.0284 9 C5 4.9980 0.5850 -0.9750 C.ar 1 UNK 0.0141 10 C6 4.2970 1.7100 -1.6810 C.3 1 UNK 0.0333 11 C7 3.3170 2.4000 -0.7420 C.3 1 UNK 0.0510 12 C8 2.5120 1.3400 0.0080 C.3 1 UNK 0.1977 13 O1 3.3600 0.5290 0.8350 O.3 1 UNK -0.4768 14 C9 4.4910 0.0570 0.2200 C.ar 1 UNK 0.1346 15 C10 5.1620 -0.9800 0.8740 C.ar 1 UNK 0.0389 16 C11 6.3250 -1.5150 0.3230 C.ar 1 UNK 0.0327 17 H -1.2590 -1.7040 1.1570 H 1 UNK 0.0510 @BOND 1 1 3 1 2 1 17 1 3 2 5 1 4 2 3 1 5 4 5 1 6 5 12 1 7 6 7 1 8 7 8 ar 9 7 16 ar 10 8 9 ar 11 9 10 1 12 9 14 ar 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF03217_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0649 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK 0.0092 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK -0.0436 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK -0.0082 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK 0.0009 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK 0.0175 7 N 3.6990 1.4310 0.6780 N.ar 1 UNK -0.2868 8 C6 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0962 9 C7 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0786 10 N1 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2280 11 C8 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1825 12 C9 3.6000 4.9430 1.5670 C.3 1 UNK 0.0538 13 H 0.3120 -1.5580 0.1280 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 5 6 ar 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar @MOLECULE FDBF03218_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0662 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK 0.0341 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK 0.0747 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK 0.0084 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK -0.0423 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK 0.0093 7 O -0.1060 -3.8750 0.7520 O.2 1 UNK -0.2629 8 C6 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.3247 9 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.1715 10 N1 3.6990 1.4310 0.6780 N.ar 1 UNK -0.2867 11 C7 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0962 12 C8 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0786 13 N2 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2280 14 C9 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1825 15 C10 3.6000 4.9430 1.5670 C.3 1 UNK 0.0538 16 H 4.3410 -2.9460 -0.4600 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 16 1 9 5 6 ar 10 7 8 2 11 8 9 am 12 10 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 15 1 17 13 14 ar @MOLECULE FDBF03218_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0668 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK 0.0341 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK 0.0745 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK 0.0167 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK 0.0028 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK 0.0176 7 O -0.1060 -3.8750 0.7520 O.2 1 UNK -0.2774 8 C6 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.2237 9 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.1825 10 N1 3.6990 1.4310 0.6780 N.ar 1 UNK -0.2867 11 C7 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0962 12 C8 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0786 13 N2 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2280 14 C9 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1825 15 C10 3.6000 4.9430 1.5670 C.3 1 UNK 0.0538 16 H -1.7610 -2.7830 0.3670 H 1 UNK 0.1273 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am 11 8 16 1 12 10 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 15 1 17 13 14 ar @MOLECULE FDBF03219_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0649 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK 0.0092 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK -0.0437 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK -0.0044 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK 0.0723 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK 0.0214 7 F 5.9010 -2.8450 -0.5270 F 1 UNK -0.1659 8 C6 4.5920 -3.2340 -0.5470 C.3 1 UNK 0.4186 9 F1 4.5230 -4.2960 0.3090 F 1 UNK -0.1659 10 F2 4.3830 -3.7530 -1.7920 F 1 UNK -0.1659 11 N 3.6990 1.4310 0.6780 N.ar 1 UNK -0.2868 12 C7 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0962 13 C8 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0786 14 N1 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2280 15 C9 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1825 16 C10 3.6000 4.9430 1.5670 C.3 1 UNK 0.0538 17 H 0.3120 -1.5580 0.1280 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 3 17 1 7 4 5 ar 8 5 8 1 9 5 6 ar 10 7 8 1 11 8 10 1 12 8 9 1 13 11 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 16 1 18 14 15 ar @MOLECULE FDBF03220_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK -0.0438 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK 0.0083 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK 0.0731 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK 0.0166 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK 0.0007 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK -0.0082 7 C6 -2.1140 -2.7740 0.3440 C.ar 1 UNK 0.0567 8 C7 -2.7950 -1.5710 0.5310 C.ar 1 UNK 0.0223 9 C8 -4.1870 -1.5360 0.4420 C.ar 1 UNK 0.0853 10 C9 -4.8970 -2.7040 0.1650 C.ar 1 UNK -0.0051 11 C10 -4.2160 -3.9070 -0.0220 C.ar 1 UNK -0.0028 12 C11 -2.8250 -3.9420 0.0670 C.ar 1 UNK 0.0043 13 C12 -6.3880 -2.6950 0.0630 C.3 1 UNK 0.0324 14 O -0.1060 -3.8750 0.7520 O.2 1 UNK -0.2680 15 C13 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.2690 16 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.1755 17 N1 -4.8600 -0.3090 0.6330 N.pl3 1 UNK -0.1284 18 H 3.6020 1.1730 0.6180 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 3 4 ar 6 3 16 1 7 4 5 ar 8 5 6 ar 9 7 12 ar 10 7 15 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 9 17 1 15 10 11 ar 16 10 13 1 17 11 12 ar 18 14 15 2 19 15 16 am @MOLECULE FDBF03220_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0013 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK 0.0166 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK 0.0737 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK 0.0166 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK 0.0013 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK 0.0001 7 C6 -2.1140 -2.7740 0.3440 C.ar 1 UNK 0.0566 8 C7 -2.7950 -1.5710 0.5310 C.ar 1 UNK 0.0200 9 C8 -4.1870 -1.5360 0.4420 C.ar 1 UNK 0.0572 10 C9 -4.8970 -2.7040 0.1650 C.ar 1 UNK -0.0073 11 C10 -4.2160 -3.9070 -0.0220 C.ar 1 UNK -0.0028 12 C11 -2.8250 -3.9420 0.0670 C.ar 1 UNK 0.0043 13 C12 -6.3880 -2.6950 0.0630 C.3 1 UNK 0.0324 14 O -0.1060 -3.8750 0.7520 O.2 1 UNK -0.2680 15 C13 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.2690 16 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.1754 17 N1 -4.8600 -0.3090 0.6330 N.pl3 1 UNK -0.2656 18 H -4.5720 0.7350 0.4440 H 1 UNK 0.1699 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 16 1 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 15 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 17 1 14 10 11 ar 15 10 13 1 16 11 12 ar 17 14 15 2 18 15 16 am 19 17 18 1 @MOLECULE FDBF03221_H_1 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0667 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK 0.0341 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK 0.0745 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK 0.0205 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK 0.0742 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK 0.0215 7 F 5.9010 -2.8450 -0.5270 F 1 UNK -0.1659 8 C6 4.5920 -3.2340 -0.5470 C.3 1 UNK 0.4187 9 F1 4.5230 -4.2960 0.3090 F 1 UNK -0.1659 10 F2 4.3830 -3.7530 -1.7920 F 1 UNK -0.1659 11 O -0.1060 -3.8750 0.7520 O.2 1 UNK -0.2774 12 C7 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.2237 13 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.1825 14 N1 3.6990 1.4310 0.6780 N.ar 1 UNK -0.2867 15 C8 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0962 16 C9 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0786 17 N2 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2280 18 C10 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1825 19 C11 3.6000 4.9430 1.5670 C.3 1 UNK 0.0538 20 H -1.7610 -2.7830 0.3670 H 1 UNK 0.1273 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 5 8 1 9 5 6 ar 10 7 8 1 11 8 10 1 12 8 9 1 13 11 12 2 14 12 13 am 15 12 20 1 16 14 18 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar @MOLECULE FDBF03222_H_1 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0662 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK 0.0341 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK 0.0745 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK 0.0084 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK -0.0423 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK 0.0093 7 C6 -2.1140 -2.7740 0.3440 C.ar 1 UNK 0.0554 8 C7 -2.7950 -1.5710 0.5310 C.ar 1 UNK 0.0043 9 C8 -4.1870 -1.5360 0.4420 C.ar 1 UNK -0.0041 10 C9 -4.8970 -2.7040 0.1650 C.ar 1 UNK -0.0218 11 C10 -4.2160 -3.9070 -0.0220 C.ar 1 UNK -0.0041 12 C11 -2.8250 -3.9420 0.0670 C.ar 1 UNK 0.0043 13 C12 -6.3880 -2.6950 0.0630 C.3 1 UNK 0.0310 14 O -0.1060 -3.8750 0.7520 O.2 1 UNK -0.2680 15 C13 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.2690 16 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.1754 17 N1 3.6990 1.4310 0.6780 N.ar 1 UNK -0.2867 18 C14 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0962 19 C15 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0786 20 N2 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2280 21 C16 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1825 22 C17 3.6000 4.9430 1.5670 C.3 1 UNK 0.0538 23 H 4.3410 -2.9460 -0.4600 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 3 4 ar 6 3 16 1 7 4 5 ar 8 5 23 1 9 5 6 ar 10 7 12 ar 11 7 15 1 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 10 13 1 17 11 12 ar 18 14 15 2 19 15 16 am 20 17 21 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 22 1 25 20 21 ar @MOLECULE FDBF03222_H_2 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2240 0.1660 0.3870 C.ar 1 UNK 0.0668 2 C1 1.8520 -0.0860 0.4060 C.ar 1 UNK 0.0342 3 C2 1.3930 -1.3590 0.1140 C.ar 1 UNK 0.0751 4 C3 2.2660 -2.3880 -0.1970 C.ar 1 UNK 0.0167 5 C4 3.6380 -2.1370 -0.2150 C.ar 1 UNK 0.0028 6 C5 4.1170 -0.8600 0.0770 C.ar 1 UNK 0.0176 7 C6 -2.1140 -2.7740 0.3440 C.ar 1 UNK 0.0548 8 C7 -2.7950 -1.5710 0.5310 C.ar 1 UNK -0.0041 9 C8 -4.1870 -1.5360 0.4420 C.ar 1 UNK -0.0489 10 C9 -4.8970 -2.7040 0.1650 C.ar 1 UNK -0.0296 11 C10 -4.2160 -3.9070 -0.0220 C.ar 1 UNK -0.0047 12 C11 -2.8250 -3.9420 0.0670 C.ar 1 UNK 0.0042 13 C12 -6.3880 -2.6950 0.0630 C.3 1 UNK 0.0304 14 O -0.1060 -3.8750 0.7520 O.2 1 UNK -0.2680 15 C13 -0.6630 -2.8110 0.4380 C.2 1 UNK 0.2690 16 N 0.0000 -1.6150 0.1320 N.am 1 UNK -0.1754 17 N1 3.6990 1.4310 0.6780 N.ar 1 UNK -0.2867 18 C14 2.9470 2.5330 0.9990 C.ar 1 UNK 0.0962 19 C15 3.8590 3.5430 1.2000 C.ar 1 UNK 0.0786 20 N2 5.1430 3.0960 1.0120 N.ar 1 UNK -0.2280 21 C16 5.0130 1.8250 0.7000 C.ar 1 UNK 0.1825 22 C17 3.6000 4.9430 1.5670 C.3 1 UNK 0.0538 23 H -4.7110 -0.5800 0.5910 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 3 4 ar 6 3 16 1 7 4 5 ar 8 5 6 ar 9 7 12 ar 10 7 15 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 9 23 1 15 10 11 ar 16 10 13 1 17 11 12 ar 18 14 15 2 19 15 16 am 20 17 21 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 22 1 25 20 21 ar @MOLECULE FDBF03224_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6390 -0.1390 -0.2650 C.3 1 UNK 0.0594 2 O 2.1720 -1.9600 -0.2270 O.2 1 UNK -0.2752 3 C1 2.0230 -0.7380 -0.2750 C.2 1 UNK 0.2220 4 N 3.0670 0.1720 -0.3340 N.am 1 UNK -0.2688 5 C2 4.4660 -0.2420 -0.4570 C.3 1 UNK 0.1672 6 C3 5.1840 1.0270 -0.9200 C.3 1 UNK 0.0373 7 C4 4.3630 2.1480 -0.2890 C.3 1 UNK 0.0244 8 C5 2.9380 1.6260 -0.3920 C.3 1 UNK 0.0944 9 N1 5.3960 -1.0930 1.8530 N.1 1 UNK -0.1942 10 C6 4.9860 -0.7180 0.8350 C.1 1 UNK 0.0925 11 H -0.1120 -0.9410 -0.2110 H 1 UNK 0.0409 @BOND 1 1 3 1 2 1 11 1 3 2 3 2 4 3 4 am 5 4 5 1 6 4 8 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 9 10 3 @MOLECULE FDBF03225_H_1 14 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6390 -0.1390 -0.2650 C.3 1 UNK 0.0629 2 N -0.3540 -1.2000 -0.1940 N.3 1 UNK -0.2252 3 O -3.4520 1.7240 2.1910 O.3 1 UNK -0.2256 4 C1 -3.3010 0.8610 1.0720 C.3 1 UNK 0.1279 5 C2 -1.8740 0.2820 1.0440 C.3 1 UNK 0.0464 6 C3 -1.7060 -0.6440 -0.1780 C.3 1 UNK 0.0614 7 C4 -1.9690 0.1700 -1.4660 C.3 1 UNK 0.0162 8 C5 -3.3950 0.7510 -1.4430 C.3 1 UNK 0.0038 9 C6 -3.5480 1.6640 -0.2160 C.3 1 UNK 0.0305 10 C7 -4.4100 -0.4010 -1.3460 C.3 1 UNK 0.0003 11 C8 -4.1680 -1.2140 -0.0620 C.3 1 UNK 0.0038 12 C9 -2.7390 -1.7890 -0.0870 C.3 1 UNK 0.0162 13 C10 -4.3190 -0.2890 1.1560 C.3 1 UNK 0.0305 14 H 1.6490 -0.5760 -0.2730 H 1 UNK 0.0510 @BOND 1 1 14 1 2 1 2 1 3 2 6 1 4 3 4 1 5 4 9 1 6 4 5 1 7 4 13 1 8 5 6 1 9 6 7 1 10 6 12 1 11 7 8 1 12 8 10 1 13 8 9 1 14 10 11 1 15 11 12 1 16 11 13 1 @MOLECULE FDBF03226_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1720 -1.9600 -0.2270 O.2 1 UNK -0.2793 2 C 2.0230 -0.7380 -0.2750 C.2 1 UNK 0.2044 3 N 3.0670 0.1720 -0.3340 N.am 1 UNK -0.2717 4 C1 4.4660 -0.2420 -0.4570 C.3 1 UNK 0.1670 5 C2 5.1840 1.0270 -0.9200 C.3 1 UNK 0.0373 6 C3 4.3630 2.1480 -0.2890 C.3 1 UNK 0.0243 7 C4 2.9380 1.6260 -0.3920 C.3 1 UNK 0.0941 8 H 1.0140 -0.3010 -0.2680 H 1 UNK 0.1254 9 N1 5.3960 -1.0930 1.8530 N.1 1 UNK -0.1942 10 C5 4.9860 -0.7180 0.8350 C.1 1 UNK 0.0925 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 9 10 3 @MOLECULE FDBF03228_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8430 -3.0470 -0.1670 O.2 1 UNK -0.2485 2 C -2.7140 -1.8350 -0.0880 C.2 1 UNK 0.3476 3 N -1.5110 -1.0840 -0.0770 N.am 1 UNK -0.1571 4 C1 -1.8230 0.2490 0.0230 C.2 1 UNK 0.1169 5 C2 -3.1560 0.3980 0.0760 C.2 1 UNK 0.0708 6 N1 -3.7330 -0.8520 0.0110 N.am 1 UNK -0.1636 7 C3 -4.0080 1.6060 0.1840 C.3 1 UNK 0.0509 8 O1 -1.0850 2.4700 0.1660 O.2 1 UNK -0.2942 9 C4 -0.7930 1.2730 0.0570 C.2 1 UNK 0.1677 10 H 0.2660 0.9810 0.0030 H 1 UNK 0.1096 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 9 1 6 4 5 1 7 5 6 2 8 5 7 1 9 8 9 2 10 9 10 1 @MOLECULE FDBF03229_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6440 0.8770 -0.0160 C.ar 1 UNK 0.0309 2 C1 1.2390 0.7820 -1.2530 C.ar 1 UNK 0.0030 3 C2 2.5830 0.4120 -1.3210 C.ar 1 UNK 0.0062 4 C3 3.2930 0.1470 -0.1510 C.ar 1 UNK 0.0252 5 C4 2.6610 0.2530 1.0880 C.ar 1 UNK 0.0062 6 C5 1.3180 0.6220 1.1560 C.ar 1 UNK 0.0030 7 S 5.0100 -0.3250 -0.2380 S.3 1 UNK -0.1127 8 C6 4.9160 -1.9470 0.5500 C.3 1 UNK 0.0742 9 O -1.0850 2.4700 0.1660 O.2 1 UNK -0.2957 10 C7 -0.7930 1.2730 0.0570 C.2 1 UNK 0.1514 11 H -1.5730 0.4970 0.0310 H 1 UNK 0.1082 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 9 10 2 11 10 11 1 @MOLECULE FDBF03230_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8430 -3.0470 -0.1670 O.2 1 UNK -0.2485 2 C -2.7140 -1.8350 -0.0880 C.2 1 UNK 0.3469 3 N -1.5110 -1.0840 -0.0770 N.am 1 UNK -0.1682 4 C1 -1.8230 0.2490 0.0230 C.2 1 UNK 0.0416 5 C2 -3.1560 0.3980 0.0760 C.2 1 UNK 0.0605 6 N1 -3.7330 -0.8520 0.0110 N.am 1 UNK -0.1644 7 C3 -4.0080 1.6060 0.1840 C.3 1 UNK 0.0501 8 H -1.0430 1.0240 0.0490 H 1 UNK 0.0819 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 4 8 1 6 4 5 1 7 5 6 2 8 5 7 1 @MOLECULE FDBF03231_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2380 0.2150 1.1550 N.3 1 UNK -0.2973 2 C -2.8820 -0.8810 0.2430 C.3 1 UNK 0.0711 3 C1 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0467 4 C2 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.1181 5 C3 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0467 6 C4 -2.1780 0.4520 2.1450 C.3 1 UNK 0.0711 7 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3535 8 C5 1.9060 -0.2370 0.3810 C.3 1 UNK 0.1740 9 H -4.1930 0.0020 1.6580 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 8 1 @MOLECULE FDBF03231_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2380 0.2150 1.1550 N.3 1 UNK -0.2179 2 C -2.8820 -0.8810 0.2430 C.3 1 UNK 0.0912 3 C1 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0484 4 C2 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.1177 5 C3 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0484 6 C4 -2.1780 0.4520 2.1450 C.3 1 UNK 0.0912 7 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3606 8 C5 1.9060 -0.2370 0.3810 C.3 1 UNK 0.1167 9 H 2.6840 0.5210 0.2040 H 1 UNK 0.0650 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 7 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF03232_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0800 -1.9770 -1.2950 N.ar 1 UNK -0.2457 2 C 2.3370 -1.6330 -0.0240 C.ar 1 UNK 0.0888 3 C1 2.9470 -2.4280 0.9160 C.ar 1 UNK 0.0173 4 C2 3.3300 -3.7020 0.5140 C.ar 1 UNK 0.0029 5 C3 3.0890 -4.1150 -0.7920 C.ar 1 UNK 0.0207 6 C4 2.4670 -3.2230 -1.6490 C.ar 1 UNK 0.0985 7 N1 -3.2380 0.2150 1.1550 N.3 1 UNK -0.2973 8 C5 -2.8820 -0.8810 0.2430 C.3 1 UNK 0.0711 9 C6 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0467 10 C7 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.1185 11 C8 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0467 12 C9 -2.1780 0.4520 2.1450 C.3 1 UNK 0.0711 13 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3498 14 C10 1.9060 -0.2370 0.3810 C.3 1 UNK 0.1873 15 H -4.1930 0.0020 1.6580 H 1 UNK 0.1232 @BOND 1 1 6 ar 2 1 2 ar 3 2 14 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 15 1 10 7 12 1 11 8 9 1 12 9 10 1 13 10 13 1 14 10 11 1 15 11 12 1 16 13 14 1 @MOLECULE FDBF03232_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0800 -1.9770 -1.2950 N.ar 1 UNK -0.2461 2 C 2.3370 -1.6330 -0.0240 C.ar 1 UNK 0.0820 3 C1 2.9470 -2.4280 0.9160 C.ar 1 UNK 0.0168 4 C2 3.3300 -3.7020 0.5140 C.ar 1 UNK 0.0029 5 C3 3.0890 -4.1150 -0.7920 C.ar 1 UNK 0.0207 6 C4 2.4670 -3.2230 -1.6490 C.ar 1 UNK 0.0985 7 N1 -3.2380 0.2150 1.1550 N.3 1 UNK -0.2179 8 C5 -2.8820 -0.8810 0.2430 C.3 1 UNK 0.0912 9 C6 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0484 10 C7 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.1181 11 C8 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0484 12 C9 -2.1780 0.4520 2.1450 C.3 1 UNK 0.0912 13 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3568 14 C10 1.9060 -0.2370 0.3810 C.3 1 UNK 0.1334 15 H 2.6840 0.5210 0.2040 H 1 UNK 0.0692 @BOND 1 1 6 ar 2 1 2 ar 3 2 14 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 12 1 10 8 9 1 11 9 10 1 12 10 13 1 13 10 11 1 14 11 12 1 15 13 14 1 16 14 15 1 @MOLECULE FDBF03233_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2380 0.2150 1.1550 N.3 1 UNK -0.2725 2 C -2.8820 -0.8810 0.2430 C.3 1 UNK 0.0746 3 C1 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0469 4 C2 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.1176 5 C3 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0469 6 C4 -2.1780 0.4520 2.1450 C.3 1 UNK 0.0746 7 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3606 8 C5 1.9060 -0.2370 0.3810 C.3 1 UNK 0.1167 9 C6 -5.6200 -0.2570 0.7910 C.3 1 UNK 0.0188 10 C7 -4.5080 -0.0680 1.8240 C.3 1 UNK 0.0721 11 H 2.6840 0.5210 0.2040 H 1 UNK 0.0650 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF03233_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2380 0.2150 1.1550 N.3 1 UNK -0.2728 2 C -2.8820 -0.8810 0.2430 C.3 1 UNK 0.0746 3 C1 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0469 4 C2 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.1181 5 C3 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0469 6 C4 -2.1780 0.4520 2.1450 C.3 1 UNK 0.0746 7 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3535 8 C5 1.9060 -0.2370 0.3810 C.3 1 UNK 0.1740 9 C6 -5.6200 -0.2570 0.7910 C.3 1 UNK -0.0090 10 C7 -4.5080 -0.0680 1.8240 C.3 1 UNK 0.0675 11 H -5.7690 0.6360 0.1660 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 8 1 10 9 11 1 11 9 10 1 @MOLECULE FDBF03234_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0800 -1.9770 -1.2950 N.ar 1 UNK -0.2461 2 C 2.3370 -1.6330 -0.0240 C.ar 1 UNK 0.0820 3 C1 2.9470 -2.4280 0.9160 C.ar 1 UNK 0.0168 4 C2 3.3300 -3.7020 0.5140 C.ar 1 UNK 0.0029 5 C3 3.0890 -4.1150 -0.7920 C.ar 1 UNK 0.0207 6 C4 2.4670 -3.2230 -1.6490 C.ar 1 UNK 0.0985 7 N1 -3.2380 0.2150 1.1550 N.3 1 UNK -0.2713 8 C5 -2.8820 -0.8810 0.2430 C.3 1 UNK 0.0746 9 C6 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0469 10 C7 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.1180 11 C8 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0469 12 C9 -2.1780 0.4520 2.1450 C.3 1 UNK 0.0746 13 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3568 14 C10 1.9060 -0.2370 0.3810 C.3 1 UNK 0.1334 15 C11 -4.5080 -0.0680 1.8240 C.3 1 UNK 0.0896 16 H 2.6840 0.5210 0.2040 H 1 UNK 0.0692 @BOND 1 1 6 ar 2 1 2 ar 3 2 14 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 15 1 10 7 12 1 11 8 9 1 12 9 10 1 13 10 13 1 14 10 11 1 15 11 12 1 16 13 14 1 17 14 16 1 @MOLECULE FDBF03234_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0800 -1.9770 -1.2950 N.ar 1 UNK -0.2457 2 C 2.3370 -1.6330 -0.0240 C.ar 1 UNK 0.0888 3 C1 2.9470 -2.4280 0.9160 C.ar 1 UNK 0.0173 4 C2 3.3300 -3.7020 0.5140 C.ar 1 UNK 0.0029 5 C3 3.0890 -4.1150 -0.7920 C.ar 1 UNK 0.0207 6 C4 2.4670 -3.2230 -1.6490 C.ar 1 UNK 0.0985 7 N1 -3.2380 0.2150 1.1550 N.3 1 UNK -0.2765 8 C5 -2.8820 -0.8810 0.2430 C.3 1 UNK 0.0743 9 C6 -1.5820 -0.5760 -0.5000 C.3 1 UNK 0.0469 10 C7 -0.4420 -0.2850 0.4710 C.3 1 UNK 0.1185 11 C8 -0.8560 0.7990 1.4620 C.3 1 UNK 0.0469 12 C9 -2.1780 0.4520 2.1450 C.3 1 UNK 0.0743 13 O 0.6980 0.1390 -0.2660 O.3 1 UNK -0.3498 14 C10 1.9060 -0.2370 0.3810 C.3 1 UNK 0.1873 15 C11 -4.5080 -0.0680 1.8240 C.3 1 UNK 0.0459 16 H -5.3080 -0.2040 1.0810 H 1 UNK 0.0495 @BOND 1 1 6 ar 2 1 2 ar 3 2 14 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 15 1 10 7 12 1 11 8 9 1 12 9 10 1 13 10 13 1 14 10 11 1 15 11 12 1 16 13 14 1 17 15 16 1 @MOLECULE FDBF03237_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8350 -8.1290 2.4500 C.2 1 UNK 0.2375 2 O 1.3640 -9.3860 2.6390 O.2 1 UNK -0.2736 3 N 1.2920 -7.2200 3.1720 N.am 1 UNK -0.2339 4 C1 4.2300 -7.4950 1.6770 C.3 1 UNK 0.0096 5 C2 4.1010 -8.9580 1.3990 C.3 1 UNK 0.0096 6 C3 2.8540 -8.0570 1.3550 C.3 1 UNK 0.0780 7 H 1.4450 -6.1380 3.0480 H 1 UNK 0.1728 @BOND 1 1 6 1 2 1 2 2 3 1 3 am 4 3 7 1 5 4 6 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF03237_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8350 -8.1290 2.4500 C.2 1 UNK 0.2599 2 O 1.3640 -9.3860 2.6390 O.2 1 UNK -0.2717 3 N 1.2920 -7.2200 3.1720 N.am 1 UNK -0.0878 4 C1 4.2300 -7.4950 1.6770 C.3 1 UNK 0.0051 5 C2 4.1010 -8.9580 1.3990 C.3 1 UNK -0.0132 6 C3 2.8540 -8.0570 1.3550 C.3 1 UNK 0.0757 7 H 4.3580 -9.6320 2.2300 H 1 UNK 0.0320 @BOND 1 1 6 1 2 1 2 2 3 1 3 am 4 4 6 1 5 4 5 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF03237_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8350 -8.1290 2.4500 C.2 1 UNK 0.2562 2 O 1.3640 -9.3860 2.6390 O.2 1 UNK -0.2720 3 N 1.2920 -7.2200 3.1720 N.am 1 UNK -0.0881 4 C1 4.2300 -7.4950 1.6770 C.3 1 UNK 0.0049 5 C2 4.1010 -8.9580 1.3990 C.3 1 UNK 0.0049 6 C3 2.8540 -8.0570 1.3550 C.3 1 UNK 0.0534 7 H 2.5380 -7.8020 0.3320 H 1 UNK 0.0407 @BOND 1 1 6 1 2 1 2 2 3 1 3 am 4 4 6 1 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF03238_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1140 0.6000 -0.3630 C.3 1 UNK -0.0210 2 C1 0.5170 1.9550 -0.8490 C.3 1 UNK 0.0148 3 C2 0.5980 0.7700 -1.7670 C.3 1 UNK -0.0030 4 H -0.9470 0.3620 -0.1970 H 1 UNK 0.0316 5 N 1.5340 3.7170 0.5270 N.3 1 UNK -0.1314 6 C3 1.7770 2.5880 -0.3820 C.3 1 UNK 0.1089 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 2 3 1 5 2 6 1 6 5 6 1 @MOLECULE FDBF03238_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1130 0.6000 -0.3590 C.3 1 UNK -0.0210 2 C1 -0.5100 1.9580 -0.8400 C.3 1 UNK 0.0148 3 C2 -0.5950 0.7770 -1.7620 C.3 1 UNK -0.0030 4 H 0.9470 0.3560 -0.1920 H 1 UNK 0.0316 5 N -1.5030 3.7380 0.4950 N.3 1 UNK -0.1314 6 C3 -1.7680 2.5930 -0.3710 C.3 1 UNK 0.1089 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 2 3 1 5 2 6 1 6 5 6 1 @MOLECULE FDBF03239_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7930 -2.2520 -0.6050 C.3 1 UNK 0.0932 2 C1 -0.0710 -3.1680 0.2460 C.3 1 UNK 0.0233 3 O 1.3310 0.5230 1.6300 O.2 1 UNK -0.2793 4 C2 1.0530 -0.0670 0.5900 C.2 1 UNK 0.2037 5 N 1.5530 -1.3230 0.2260 N.am 1 UNK -0.2826 6 C3 2.8650 -1.7890 0.6520 C.3 1 UNK 0.0932 7 C4 3.9380 -1.3980 -0.3500 C.3 1 UNK 0.0233 8 H 0.3620 0.4230 -0.1120 H 1 UNK 0.1254 @BOND 1 1 5 1 2 1 2 1 3 3 4 2 4 4 8 1 5 4 5 am 6 5 6 1 7 6 7 1 @MOLECULE FDBF03245_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2749 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2259 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2847 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0550 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0370 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0944 7 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0948 8 H -0.7850 3.2880 0.7130 H 1 UNK 0.0526 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 8 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF03245_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2752 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2213 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2797 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0951 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0430 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0951 7 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0593 8 H -1.7810 -1.3230 0.1550 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 5 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF03246_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.2440 -2.9610 -2.2480 O.3 1 UNK 0.0700 2 N 4.4550 -1.8060 -2.2210 N.4 1 UNK 0.1527 3 C 4.6970 -1.0590 -1.1540 C.2 1 UNK 0.4617 4 N1 5.6440 -1.4290 -0.1910 N.2 1 UNK 0.2031 5 C1 2.5110 2.5470 -0.6750 C.ar 1 UNK -0.0451 6 C2 2.7870 2.0630 -1.9540 C.ar 1 UNK -0.0081 7 C3 3.5060 0.8780 -2.1110 C.ar 1 UNK 0.0073 8 C4 3.9480 0.1770 -0.9900 C.ar 1 UNK 0.0960 9 C5 3.6720 0.6600 0.2890 C.ar 1 UNK 0.0073 10 C6 2.9530 1.8450 0.4460 C.ar 1 UNK -0.0081 11 H 1.9440 3.4810 -0.5520 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 1 3 3 8 1 4 3 4 2 5 5 6 ar 6 5 11 1 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03247_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1990 3.3330 1.8680 O.2 1 UNK -0.2716 2 C -0.3550 3.3550 0.7640 C.2 1 UNK 0.2596 3 N 0.3130 3.5840 -0.4290 N.am 1 UNK -0.2021 4 O1 -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2793 5 C1 -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2040 6 N1 -2.2530 1.7240 0.5720 N.am 1 UNK -0.2760 7 C2 -1.8640 3.1190 0.5820 C.3 1 UNK 0.1550 8 C3 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0507 9 C4 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0958 10 C5 1.7370 3.8220 -0.5070 C.3 1 UNK 0.1386 11 H -2.4890 -0.2640 0.0130 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 10 1 5 4 5 2 6 5 11 1 7 5 6 am 8 6 7 1 9 6 9 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF03247_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1990 3.3330 1.8680 O.2 1 UNK -0.2716 2 C -0.3550 3.3550 0.7640 C.2 1 UNK 0.2592 3 N 0.3130 3.5840 -0.4290 N.am 1 UNK -0.2087 4 O1 -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2649 5 C1 -2.1100 0.7090 -0.3330 C.2 1 UNK 0.3032 6 N1 -2.2530 1.7240 0.5720 N.am 1 UNK -0.2656 7 C2 -1.8640 3.1190 0.5820 C.3 1 UNK 0.1555 8 C3 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0508 9 C4 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0965 10 C5 1.7370 3.8220 -0.5070 C.3 1 UNK 0.0896 11 H 2.3040 2.8880 -0.6300 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 10 1 5 4 5 2 6 5 6 am 7 6 7 1 8 6 9 1 9 7 8 1 10 8 9 1 11 10 11 1 @MOLECULE FDBF03248_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2749 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2253 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2847 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0550 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0370 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0944 7 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0853 8 C5 -3.7210 -1.1260 -0.8010 C.3 1 UNK 0.0091 9 C6 -4.2310 -2.5030 -0.3530 C.3 1 UNK 0.0005 10 C7 -5.3610 -3.0050 -1.2480 C.3 1 UNK 0.0000 11 C8 -6.5020 -1.9950 -1.3340 C.3 1 UNK 0.0000 12 C9 -6.0040 -0.6230 -1.7770 C.3 1 UNK 0.0000 13 C10 -4.8750 -0.1170 -0.8830 C.3 1 UNK 0.0005 14 H -0.7850 3.2880 0.7130 H 1 UNK 0.0526 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 14 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF03248_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2752 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2212 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2797 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0951 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0430 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0951 7 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0547 8 C5 -3.7210 -1.1260 -0.8010 C.3 1 UNK 0.0046 9 C6 -4.2310 -2.5030 -0.3530 C.3 1 UNK 0.0002 10 C7 -5.3610 -3.0050 -1.2480 C.3 1 UNK 0.0000 11 C8 -6.5020 -1.9950 -1.3340 C.3 1 UNK 0.0000 12 C9 -6.0040 -0.6230 -1.7770 C.3 1 UNK 0.0000 13 C10 -4.8750 -0.1170 -0.8830 C.3 1 UNK 0.0002 14 H -1.7810 -1.3230 0.1550 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 5 1 7 5 6 1 8 7 8 1 9 7 14 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF03249_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.2440 -2.9610 -2.2480 O.3 1 UNK 0.0700 2 N 4.4550 -1.8060 -2.2210 N.4 1 UNK 0.1527 3 C 4.6970 -1.0590 -1.1540 C.2 1 UNK 0.4617 4 N1 5.6440 -1.4290 -0.1910 N.2 1 UNK 0.2031 5 C1 2.5110 2.5470 -0.6750 C.ar 1 UNK -0.0264 6 C2 2.7870 2.0630 -1.9540 C.ar 1 UNK -0.0043 7 C3 3.5060 0.8780 -2.1110 C.ar 1 UNK 0.0076 8 C4 3.9480 0.1770 -0.9900 C.ar 1 UNK 0.0960 9 C5 3.6720 0.6600 0.2890 C.ar 1 UNK 0.0076 10 C6 2.9530 1.8450 0.4460 C.ar 1 UNK -0.0043 11 C7 1.7370 3.8220 -0.5070 C.3 1 UNK 0.0002 12 H 0.6530 3.6410 -0.4480 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 3 1 3 3 8 1 4 3 4 2 5 5 6 ar 6 5 11 1 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF03250_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2733 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2448 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2835 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0550 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0370 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0944 7 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.1940 8 N1 -1.5080 -1.5480 0.1600 N.3 1 UNK -0.1210 9 H -0.7850 3.2880 0.7130 H 1 UNK 0.0526 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 9 1 7 4 5 1 8 5 6 1 9 7 8 1 @MOLECULE FDBF03250_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2737 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2390 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2785 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0952 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0430 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0952 7 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.1465 8 N1 -1.5080 -1.5480 0.1600 N.3 1 UNK -0.1277 9 H -3.4160 -0.9850 -0.5380 H 1 UNK 0.0610 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 5 1 7 5 6 1 8 7 9 1 9 7 8 1 @MOLECULE FDBF03250_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2733 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2431 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2783 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0952 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0430 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0952 7 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.1697 8 N1 -1.5080 -1.5480 0.1600 N.3 1 UNK -0.2364 9 H -0.9000 -1.4140 1.0670 H 1 UNK 0.1419 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF03251_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2733 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2428 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2836 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0550 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0370 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0944 7 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.1677 8 C5 -3.7210 -1.1260 -0.8010 C.3 1 UNK 0.0265 9 C6 -4.2310 -2.5030 -0.3530 C.3 1 UNK 0.0019 10 C7 -5.3610 -3.0050 -1.2480 C.3 1 UNK 0.0001 11 C8 -6.5020 -1.9950 -1.3340 C.3 1 UNK 0.0000 12 C9 -6.0040 -0.6230 -1.7770 C.3 1 UNK 0.0001 13 C10 -4.8750 -0.1170 -0.8830 C.3 1 UNK 0.0019 14 N1 -1.5080 -1.5480 0.1600 N.3 1 UNK -0.1231 15 H -0.7850 3.2880 0.7130 H 1 UNK 0.0526 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 15 1 7 4 5 1 8 5 6 1 9 7 8 1 10 7 14 1 11 8 13 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 @MOLECULE FDBF03251_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2734 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2412 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2783 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0952 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0430 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0952 7 C4 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.1449 8 C5 -3.7210 -1.1260 -0.8010 C.3 1 UNK 0.0246 9 C6 -4.2310 -2.5030 -0.3530 C.3 1 UNK 0.0019 10 C7 -5.3610 -3.0050 -1.2480 C.3 1 UNK 0.0001 11 C8 -6.5020 -1.9950 -1.3340 C.3 1 UNK 0.0000 12 C9 -6.0040 -0.6230 -1.7770 C.3 1 UNK 0.0001 13 C10 -4.8750 -0.1170 -0.8830 C.3 1 UNK 0.0019 14 N1 -1.5080 -1.5480 0.1600 N.3 1 UNK -0.2380 15 H -0.9000 -1.4140 1.0670 H 1 UNK 0.1418 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 5 1 7 5 6 1 8 7 8 1 9 7 14 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 14 15 1 @MOLECULE FDBF03252_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7030 -1.3700 1.3610 C.3 1 UNK 0.0630 2 C1 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0883 3 C2 -3.7210 -1.1260 -0.8010 C.3 1 UNK 0.0174 4 C3 -4.2310 -2.5030 -0.3530 C.3 1 UNK 0.0014 5 C4 -5.3610 -3.0050 -1.2480 C.3 1 UNK 0.0000 6 C5 -6.5020 -1.9950 -1.3340 C.3 1 UNK 0.0000 7 C6 -6.0040 -0.6230 -1.7770 C.3 1 UNK 0.0000 8 C7 -4.8750 -0.1170 -0.8830 C.3 1 UNK 0.0014 9 N -1.5080 -1.5480 0.1600 N.3 1 UNK -0.2226 10 H 0.1270 -2.0920 1.3460 H 1 UNK 0.0510 @BOND 1 1 9 1 2 1 10 1 3 2 3 1 4 2 9 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03252_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7030 -1.3700 1.3610 C.3 1 UNK 0.1070 2 C1 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0510 3 C2 -3.7210 -1.1260 -0.8010 C.3 1 UNK 0.0121 4 C3 -4.2310 -2.5030 -0.3530 C.3 1 UNK 0.0011 5 C4 -5.3610 -3.0050 -1.2480 C.3 1 UNK 0.0000 6 C5 -6.5020 -1.9950 -1.3340 C.3 1 UNK 0.0000 7 C6 -6.0040 -0.6230 -1.7770 C.3 1 UNK 0.0000 8 C7 -4.8750 -0.1170 -0.8830 C.3 1 UNK 0.0011 9 N -1.5080 -1.5480 0.1600 N.3 1 UNK -0.2222 10 H -2.2500 0.3510 -0.2050 H 1 UNK 0.0499 @BOND 1 1 9 1 2 2 3 1 3 2 10 1 4 2 9 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03252_H_3 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 13.3290 -2.2950 1.1980 N.3 1 UNK -0.2226 2 C 13.8220 -2.4360 2.6200 C.3 1 UNK 0.0630 3 C1 11.7480 -0.4560 1.3540 C.3 1 UNK 0.0174 4 C2 10.5780 -1.2370 1.0300 C.3 1 UNK 0.0014 5 C3 9.5090 -1.1860 2.0820 C.3 1 UNK 0.0000 6 C4 10.0750 -1.2110 3.5360 C.3 1 UNK 0.0000 7 C5 10.2860 0.1560 3.2080 C.3 1 UNK 0.0000 8 C6 11.5760 0.4170 2.3520 C.3 1 UNK 0.0014 9 C7 13.0420 -0.8510 0.7600 C.3 1 UNK 0.0883 10 H 13.9850 -3.4840 2.9110 H 1 UNK 0.0510 @BOND 1 1 9 1 2 1 2 1 3 2 10 1 4 3 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 7 1 9 5 6 1 10 6 7 1 11 7 8 1 @MOLECULE FDBF03253_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2733 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2431 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2835 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0550 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0370 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0944 7 C4 -0.7030 -1.3700 1.3610 C.3 1 UNK 0.1080 8 C5 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.1738 9 N1 -1.5080 -1.5480 0.1600 N.3 1 UNK -0.2070 10 H -0.7850 3.2880 0.7130 H 1 UNK 0.0526 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 10 1 7 4 5 1 8 5 6 1 9 7 9 1 10 8 9 1 @MOLECULE FDBF03253_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2733 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2434 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2783 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0952 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0430 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0952 7 C4 -0.7030 -1.3700 1.3610 C.3 1 UNK 0.0635 8 C5 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.1734 9 N1 -1.5080 -1.5480 0.1600 N.3 1 UNK -0.2132 10 H 0.1270 -2.0920 1.3460 H 1 UNK 0.0510 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 5 1 7 5 6 1 8 7 9 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF03253_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2737 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2374 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2786 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0952 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0430 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0952 7 C4 -0.7030 -1.3700 1.3610 C.3 1 UNK 0.1076 8 C5 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.1275 9 N1 -1.5080 -1.5480 0.1600 N.3 1 UNK -0.2130 10 H -3.4160 -0.9850 -0.5380 H 1 UNK 0.0594 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 5 1 7 5 6 1 8 7 9 1 9 8 10 1 10 8 9 1 @MOLECULE FDBF03254_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1990 3.3330 1.8680 O.2 1 UNK -0.2716 2 C -0.3550 3.3550 0.7640 C.2 1 UNK 0.2596 3 N 0.3130 3.5840 -0.4290 N.am 1 UNK -0.2021 4 O1 -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2752 5 C1 -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2217 6 N1 -2.2530 1.7240 0.5720 N.am 1 UNK -0.2731 7 C2 -1.8640 3.1190 0.5820 C.3 1 UNK 0.1552 8 C3 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0508 9 C4 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0960 10 C5 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0593 11 C6 1.7370 3.8220 -0.5070 C.3 1 UNK 0.1386 12 H -1.7810 -1.3230 0.1550 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 11 1 5 4 5 2 6 5 10 1 7 5 6 am 8 6 7 1 9 6 9 1 10 7 8 1 11 8 9 1 12 10 12 1 @MOLECULE FDBF03254_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1990 3.3330 1.8680 O.2 1 UNK -0.2716 2 C -0.3550 3.3550 0.7640 C.2 1 UNK 0.2592 3 N 0.3130 3.5840 -0.4290 N.am 1 UNK -0.2087 4 O1 -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2748 5 C1 -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2264 6 N1 -2.2530 1.7240 0.5720 N.am 1 UNK -0.2728 7 C2 -1.8640 3.1190 0.5820 C.3 1 UNK 0.1552 8 C3 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0508 9 C4 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0960 10 C5 -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0948 11 C6 1.7370 3.8220 -0.5070 C.3 1 UNK 0.0896 12 H 2.3040 2.8880 -0.6300 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 11 1 5 4 5 2 6 5 10 1 7 5 6 am 8 6 7 1 9 6 9 1 10 7 8 1 11 8 9 1 12 11 12 1 @MOLECULE FDBF03255_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2793 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.2037 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2825 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0949 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0430 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0949 7 H -2.4890 -0.2640 0.0130 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 3 6 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF03255_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 0.8410 -1.4450 O.2 1 UNK -0.2649 2 C -2.1100 0.7090 -0.3330 C.2 1 UNK 0.3026 3 N -2.2530 1.7240 0.5720 N.am 1 UNK -0.2775 4 C1 -1.8640 3.1190 0.5820 C.3 1 UNK 0.0554 5 C2 -2.7650 3.2660 1.8140 C.3 1 UNK 0.0370 6 C3 -2.8210 1.7370 1.9050 C.3 1 UNK 0.0948 7 H -0.7850 3.2880 0.7130 H 1 UNK 0.0526 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 6 1 5 4 7 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF03256_H_10 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5530 0.9040 -0.1260 C.ar 1 UNK 0.0479 2 C1 4.1860 -0.3510 -0.0270 C.ar 1 UNK 0.0145 3 C2 5.5760 -0.4520 0.0290 C.ar 1 UNK 0.0013 4 C3 6.3620 0.7000 -0.0130 C.ar 1 UNK 0.0001 5 C4 5.7570 1.9530 -0.1120 C.ar 1 UNK 0.0013 6 C5 4.3670 2.0540 -0.1670 C.ar 1 UNK 0.0145 7 C6 -2.8740 0.7760 0.7970 C.3 1 UNK -0.0090 8 C7 -2.0660 1.1050 -0.4490 C.3 1 UNK 0.0676 9 N -0.6730 1.3750 -0.0950 N.3 1 UNK -0.2701 10 C8 -0.0590 0.1920 0.5200 C.3 1 UNK 0.0938 11 C9 1.3820 0.4800 0.9470 C.3 1 UNK 0.1081 12 N1 2.1590 1.0060 -0.1830 N.pl3 1 UNK -0.3046 13 C10 1.5390 2.1140 -0.9160 C.3 1 UNK 0.1081 14 C11 0.0930 1.7740 -1.2830 C.3 1 UNK 0.0938 15 H -3.9300 0.5920 0.5500 H 1 UNK 0.0327 @BOND 1 1 12 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 15 1 10 8 9 1 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF03256_H_11 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1050 2.5310 -0.0030 N.3 1 UNK -0.2144 2 C -3.0550 2.4170 1.0490 C.3 1 UNK 0.1101 3 C1 -2.7910 0.9450 1.3370 C.3 1 UNK 0.1096 4 N1 -2.4890 0.2210 0.0960 N.pl3 1 UNK -0.3050 5 C2 -3.4570 0.3830 -1.0000 C.3 1 UNK 0.1096 6 C3 -3.7130 1.8580 -1.2750 C.3 1 UNK 0.1101 7 C4 -1.7710 -0.9790 0.1540 C.ar 1 UNK 0.0400 8 C5 -0.5460 -1.1300 -0.4950 C.ar 1 UNK -0.0317 9 C6 0.1420 -2.3410 -0.4130 C.ar 1 UNK -0.0071 10 C7 -0.3940 -3.4000 0.3190 C.ar 1 UNK -0.0005 11 C8 -1.6190 -3.2490 0.9680 C.ar 1 UNK 0.0012 12 C9 -2.3080 -2.0380 0.8860 C.ar 1 UNK 0.0139 13 H -0.0930 -0.3160 -1.0800 H 1 UNK 0.0642 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 8 7 8 ar 9 7 12 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03256_H_12 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6880 1.4010 -0.3520 C.3 1 UNK 0.0460 2 C1 3.9160 0.8800 -0.1640 C.ar 1 UNK 0.0479 3 C2 4.4500 -0.4020 -0.0290 C.ar 1 UNK 0.0145 4 C3 5.8320 -0.5820 -0.0040 C.ar 1 UNK 0.0013 5 C4 6.6820 0.5190 -0.1140 C.ar 1 UNK 0.0001 6 C5 6.1490 1.8000 -0.2490 C.ar 1 UNK 0.0013 7 C6 4.7660 1.9810 -0.2740 C.ar 1 UNK 0.0145 8 N -0.2730 1.6000 -0.0430 N.3 1 UNK -0.2738 9 C7 0.4820 1.9120 -1.2630 C.3 1 UNK 0.0936 10 C8 1.9550 2.1780 -0.9470 C.3 1 UNK 0.1081 11 N1 2.5290 1.0620 -0.1890 N.pl3 1 UNK -0.3047 12 C9 1.7540 0.6220 0.9790 C.3 1 UNK 0.1081 13 C10 0.2880 0.4050 0.5990 C.3 1 UNK 0.0936 14 H -2.3260 1.4820 0.5400 H 1 UNK 0.0495 @BOND 1 1 8 1 2 1 14 1 3 2 7 ar 4 2 11 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 8 13 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF03256_H_13 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9080 -0.0900 1.6620 C.3 1 UNK 0.0903 2 N -0.2670 1.2450 2.0280 N.3 1 UNK -0.2946 3 C1 -1.0020 2.3640 1.3070 C.3 1 UNK 0.0903 4 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.1079 5 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3047 6 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.1079 7 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0479 8 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK 0.0145 9 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK 0.0013 10 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK 0.0001 11 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK 0.0013 12 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0145 13 H 0.8260 1.2400 1.9090 H 1 UNK 0.1233 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 13 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03256_H_14 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9080 -0.0900 1.6620 C.3 1 UNK 0.1101 2 N -0.2670 1.2450 2.0280 N.3 1 UNK -0.2144 3 C1 -1.0020 2.3640 1.3070 C.3 1 UNK 0.1101 4 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.1096 5 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3046 6 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.1096 7 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0473 8 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK 0.0145 9 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK 0.0006 10 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK -0.0082 11 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK -0.0438 12 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0062 13 H -3.7890 2.4510 -4.3150 H 1 UNK 0.0630 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 13 1 14 11 12 ar @MOLECULE FDBF03256_H_15 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9080 -0.0900 1.6620 C.3 1 UNK 0.1101 2 N -0.2670 1.2450 2.0280 N.3 1 UNK -0.2144 3 C1 -1.0020 2.3640 1.3070 C.3 1 UNK 0.1101 4 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.1096 5 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3045 6 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.1096 7 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0479 8 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK 0.0139 9 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK -0.0071 10 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK -0.0450 11 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK -0.0071 12 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0139 13 H -4.9230 0.2320 -4.7310 H 1 UNK 0.0630 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 13 1 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03256_H_16 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9080 -0.0900 1.6620 C.3 1 UNK 0.0938 2 N -0.2670 1.2450 2.0280 N.3 1 UNK -0.2686 3 C1 -1.0020 2.3640 1.3070 C.3 1 UNK 0.0938 4 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.1081 5 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3047 6 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.1081 7 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0473 8 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK 0.0145 9 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK 0.0006 10 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK -0.0082 11 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK -0.0438 12 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0062 13 C10 1.2280 1.2380 1.8650 C.3 1 UNK 0.0897 14 H -3.7890 2.4510 -4.3150 H 1 UNK 0.0630 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 13 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 14 1 15 11 12 ar @MOLECULE FDBF03256_H_17 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9080 -0.0900 1.6620 C.3 1 UNK 0.0938 2 N -0.2670 1.2450 2.0280 N.3 1 UNK -0.2686 3 C1 -1.0020 2.3640 1.3070 C.3 1 UNK 0.0938 4 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.1081 5 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3047 6 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.1081 7 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0479 8 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK 0.0139 9 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK -0.0071 10 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK -0.0450 11 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK -0.0071 12 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0139 13 C10 1.2280 1.2380 1.8650 C.3 1 UNK 0.0897 14 H -4.9230 0.2320 -4.7310 H 1 UNK 0.0630 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 13 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 14 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF03256_H_18 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9080 -0.0900 1.6620 C.3 1 UNK 0.0936 2 N -0.2670 1.2450 2.0280 N.3 1 UNK -0.2738 3 C1 -1.0020 2.3640 1.3070 C.3 1 UNK 0.0936 4 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.1081 5 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3047 6 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.1081 7 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0479 8 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK 0.0145 9 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK 0.0013 10 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK 0.0001 11 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK 0.0013 12 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0145 13 C10 1.2280 1.2380 1.8650 C.3 1 UNK 0.0460 14 H 1.7210 2.1630 2.2020 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 13 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF03256_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -8.2560 -0.7520 0.2170 N.3 1 UNK -0.2946 2 C -7.8540 0.2610 -0.7660 C.3 1 UNK 0.0903 3 C1 -6.4310 0.0040 -1.2690 C.3 1 UNK 0.1079 4 N1 -5.4980 -0.1020 -0.1410 N.pl3 1 UNK -0.3047 5 C2 -5.9050 -1.0100 0.9360 C.3 1 UNK 0.1079 6 C3 -7.3450 -0.7210 1.3670 C.3 1 UNK 0.0903 7 C4 -4.1380 0.1130 -0.3900 C.ar 1 UNK 0.0479 8 C5 -3.6000 -0.1960 -1.6390 C.ar 1 UNK 0.0145 9 C6 -2.2440 0.0170 -1.8870 C.ar 1 UNK 0.0013 10 C7 -1.4260 0.5400 -0.8850 C.ar 1 UNK 0.0001 11 C8 -1.9640 0.8500 0.3640 C.ar 1 UNK 0.0013 12 C9 -3.3200 0.6360 0.6120 C.ar 1 UNK 0.0145 13 H -9.2930 -0.5840 0.5420 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 13 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03256_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3440 -0.8490 1.2170 C.ar 1 UNK 0.0479 2 C1 -0.9650 0.0230 2.1120 C.ar 1 UNK 0.0139 3 C2 -2.3450 -0.0380 2.3000 C.ar 1 UNK -0.0071 4 C3 -3.1050 -0.9700 1.5930 C.ar 1 UNK -0.0450 5 C4 -2.4840 -1.8410 0.6990 C.ar 1 UNK -0.0071 6 C5 -1.1030 -1.7800 0.5100 C.ar 1 UNK 0.0139 7 N 1.0340 -0.7870 1.0280 N.pl3 1 UNK -0.3045 8 C6 1.8000 -1.9800 0.6670 C.3 1 UNK 0.1096 9 C7 3.2470 -1.8690 1.1540 C.3 1 UNK 0.1101 10 N1 3.8830 -0.6580 0.6350 N.3 1 UNK -0.2144 11 C8 3.0260 0.4860 0.3230 C.3 1 UNK 0.1101 12 C9 1.7600 0.4740 1.1840 C.3 1 UNK 0.1096 13 H -4.1940 -1.0180 1.7420 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 13 1 8 5 6 ar 9 7 8 1 10 7 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF03256_H_3 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2600 -0.5960 0.4450 C.ar 1 UNK 0.0479 2 C1 6.1120 -1.3430 1.2590 C.ar 1 UNK 0.0139 3 C2 7.4920 -1.2810 1.0680 C.ar 1 UNK -0.0071 4 C3 8.0210 -0.4720 0.0620 C.ar 1 UNK -0.0450 5 C4 7.1700 0.2750 -0.7520 C.ar 1 UNK -0.0071 6 C5 5.7900 0.2120 -0.5610 C.ar 1 UNK 0.0139 7 C6 -0.3440 -0.8490 1.2170 C.ar 1 UNK 0.0479 8 C7 -0.9650 0.0230 2.1120 C.ar 1 UNK 0.0145 9 C8 -2.3450 -0.0380 2.3000 C.ar 1 UNK 0.0013 10 C9 -3.1050 -0.9700 1.5930 C.ar 1 UNK 0.0001 11 C10 -2.4840 -1.8410 0.6990 C.ar 1 UNK 0.0013 12 C11 -1.1030 -1.7800 0.5100 C.ar 1 UNK 0.0145 13 N 1.0340 -0.7870 1.0280 N.pl3 1 UNK -0.3041 14 C12 1.8000 -1.9800 0.6670 C.3 1 UNK 0.1122 15 C13 3.2470 -1.8690 1.1540 C.3 1 UNK 0.1122 16 N1 3.8830 -0.6580 0.6350 N.pl3 1 UNK -0.3041 17 C14 3.0260 0.4860 0.3230 C.3 1 UNK 0.1122 18 C15 1.7600 0.4740 1.1840 C.3 1 UNK 0.1122 19 H 9.1100 -0.4230 -0.0880 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 16 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 19 1 8 5 6 ar 9 7 12 ar 10 7 13 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 17 13 18 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 @MOLECULE FDBF03256_H_4 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 9.7010 1.7930 0.7850 N.3 1 UNK -0.2946 2 C 10.7190 0.7860 1.0420 C.3 1 UNK 0.0903 3 C1 11.7590 0.8010 -0.0960 C.3 1 UNK 0.1079 4 N1 12.1740 2.1730 -0.3370 N.pl3 1 UNK -0.3047 5 C2 11.1590 3.1740 -0.6190 C.3 1 UNK 0.1079 6 C3 10.1120 3.1620 0.5130 C.3 1 UNK 0.0903 7 O 17.4850 5.8580 -0.4370 O.2 1 UNK -0.2444 8 C4 18.0970 4.8320 -0.1880 C.ar 1 UNK 0.3524 9 N2 19.4350 4.7320 -0.0280 N.ar 1 UNK -0.1984 10 N3 19.7110 3.3500 0.2580 N.ar 1 UNK -0.1441 11 C5 18.5860 2.7720 0.2410 C.ar 1 UNK 0.2073 12 N4 17.5640 3.6000 -0.0220 N.ar 1 UNK -0.2398 13 C6 13.4810 2.5190 -0.2650 C.ar 1 UNK 0.0480 14 C7 14.4550 1.5570 0.0200 C.ar 1 UNK 0.0160 15 C8 15.8030 1.9140 0.0990 C.ar 1 UNK 0.0190 16 C9 16.1930 3.2400 -0.1050 C.ar 1 UNK 0.0699 17 C10 15.2220 4.2050 -0.3920 C.ar 1 UNK 0.0190 18 C11 13.8750 3.8450 -0.4720 C.ar 1 UNK 0.0160 19 C12 20.3410 5.8620 -0.1190 C.3 1 UNK 0.1587 20 H 8.6360 1.5200 0.7800 H 1 UNK 0.1233 @BOND 1 1 6 1 2 1 20 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 13 1 8 5 6 1 9 7 8 2 10 8 9 ar 11 8 12 ar 12 9 19 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 16 1 17 13 18 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar @MOLECULE FDBF03256_H_5 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 9.7010 1.7930 0.7850 N.3 1 UNK -0.2144 2 C 10.7190 0.7860 1.0420 C.3 1 UNK 0.1101 3 C1 11.7590 0.8010 -0.0960 C.3 1 UNK 0.1096 4 N1 12.1740 2.1730 -0.3370 N.pl3 1 UNK -0.3045 5 C2 11.1590 3.1740 -0.6190 C.3 1 UNK 0.1096 6 C3 10.1120 3.1620 0.5130 C.3 1 UNK 0.1101 7 O 17.4850 5.8580 -0.4370 O.2 1 UNK -0.2444 8 C4 18.0970 4.8320 -0.1880 C.ar 1 UNK 0.3520 9 N2 19.4350 4.7320 -0.0280 N.ar 1 UNK -0.2048 10 N3 19.7110 3.3500 0.2580 N.ar 1 UNK -0.1445 11 C5 18.5860 2.7720 0.2410 C.ar 1 UNK 0.2073 12 N4 17.5640 3.6000 -0.0220 N.ar 1 UNK -0.2398 13 C6 13.4810 2.5190 -0.2650 C.ar 1 UNK 0.0480 14 C7 14.4550 1.5570 0.0200 C.ar 1 UNK 0.0160 15 C8 15.8030 1.9140 0.0990 C.ar 1 UNK 0.0190 16 C9 16.1930 3.2400 -0.1050 C.ar 1 UNK 0.0699 17 C10 15.2220 4.2050 -0.3920 C.ar 1 UNK 0.0190 18 C11 13.8750 3.8450 -0.4720 C.ar 1 UNK 0.0160 19 C12 20.3410 5.8620 -0.1190 C.3 1 UNK 0.1068 20 H 21.2240 5.5860 -0.7140 H 1 UNK 0.0590 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 13 1 7 5 6 1 8 7 8 2 9 8 9 ar 10 8 12 ar 11 9 19 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 16 1 16 13 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 19 20 1 @MOLECULE FDBF03256_H_6 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6930 1.9540 0.5560 C.ar 1 UNK 0.0473 2 C1 -3.1430 1.5640 -0.7050 C.ar 1 UNK 0.0062 3 C2 -4.4830 1.2270 -0.8940 C.ar 1 UNK -0.0438 4 C3 -5.3740 1.2820 0.1780 C.ar 1 UNK -0.0082 5 C4 -4.9250 1.6720 1.4390 C.ar 1 UNK 0.0006 6 C5 -3.5840 2.0080 1.6280 C.ar 1 UNK 0.0145 7 N 1.4570 2.7450 1.0370 N.3 1 UNK -0.2144 8 C6 0.6550 2.2970 2.1830 C.3 1 UNK 0.1101 9 C7 -0.5730 1.5100 1.7190 C.3 1 UNK 0.1096 10 N1 -1.3480 2.2910 0.7470 N.pl3 1 UNK -0.3046 11 C8 -0.5800 2.8690 -0.3590 C.3 1 UNK 0.1096 12 C9 0.6490 3.6120 0.1710 C.3 1 UNK 0.1101 13 H -4.8380 0.9190 -1.8890 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 13 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 12 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF03256_H_7 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6930 1.9540 0.5560 C.ar 1 UNK 0.0473 2 C1 -3.1430 1.5640 -0.7050 C.ar 1 UNK 0.0062 3 C2 -4.4830 1.2270 -0.8940 C.ar 1 UNK -0.0438 4 C3 -5.3740 1.2820 0.1780 C.ar 1 UNK -0.0082 5 C4 -4.9250 1.6720 1.4390 C.ar 1 UNK 0.0006 6 C5 -3.5840 2.0080 1.6280 C.ar 1 UNK 0.0145 7 C6 2.6550 3.4490 1.4940 C.3 1 UNK 0.0897 8 N 1.4570 2.7450 1.0370 N.3 1 UNK -0.2686 9 C7 0.6550 2.2970 2.1830 C.3 1 UNK 0.0938 10 C8 -0.5730 1.5100 1.7190 C.3 1 UNK 0.1081 11 N1 -1.3480 2.2910 0.7470 N.pl3 1 UNK -0.3047 12 C9 -0.5800 2.8690 -0.3590 C.3 1 UNK 0.1081 13 C10 0.6490 3.6120 0.1710 C.3 1 UNK 0.0938 14 H -4.8380 0.9190 -1.8890 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 11 1 3 1 6 ar 4 2 3 ar 5 3 14 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF03256_H_8 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5530 0.9040 -0.1260 C.ar 1 UNK 0.0479 2 C1 4.1860 -0.3510 -0.0270 C.ar 1 UNK 0.0145 3 C2 5.5760 -0.4520 0.0290 C.ar 1 UNK 0.0013 4 C3 6.3620 0.7000 -0.0130 C.ar 1 UNK 0.0001 5 C4 5.7570 1.9530 -0.1120 C.ar 1 UNK 0.0013 6 C5 4.3670 2.0540 -0.1670 C.ar 1 UNK 0.0145 7 C6 -2.0660 1.1050 -0.4490 C.3 1 UNK 0.0460 8 N -0.6730 1.3750 -0.0950 N.3 1 UNK -0.2738 9 C7 -0.0590 0.1920 0.5200 C.3 1 UNK 0.0936 10 C8 1.3820 0.4800 0.9470 C.3 1 UNK 0.1081 11 N1 2.1590 1.0060 -0.1830 N.pl3 1 UNK -0.3047 12 C9 1.5390 2.1140 -0.9160 C.3 1 UNK 0.1081 13 C10 0.0930 1.7740 -1.2830 C.3 1 UNK 0.0936 14 H -2.6500 0.8680 0.4520 H 1 UNK 0.0495 @BOND 1 1 11 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 14 1 10 8 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF03256_H_9 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5530 0.9040 -0.1260 C.ar 1 UNK 0.0473 2 C1 4.1860 -0.3510 -0.0270 C.ar 1 UNK 0.0062 3 C2 5.5760 -0.4520 0.0290 C.ar 1 UNK -0.0438 4 C3 6.3620 0.7000 -0.0130 C.ar 1 UNK -0.0082 5 C4 5.7570 1.9530 -0.1120 C.ar 1 UNK 0.0006 6 C5 4.3670 2.0540 -0.1670 C.ar 1 UNK 0.0145 7 C6 -2.8740 0.7760 0.7970 C.3 1 UNK 0.0188 8 C7 -2.0660 1.1050 -0.4490 C.3 1 UNK 0.0722 9 N -0.6730 1.3750 -0.0950 N.3 1 UNK -0.2698 10 C8 -0.0590 0.1920 0.5200 C.3 1 UNK 0.0938 11 C9 1.3820 0.4800 0.9470 C.3 1 UNK 0.1081 12 N1 2.1590 1.0060 -0.1830 N.pl3 1 UNK -0.3047 13 C10 1.5390 2.1140 -0.9160 C.3 1 UNK 0.1081 14 C11 0.0930 1.7740 -1.2830 C.3 1 UNK 0.0938 15 H 6.0530 -1.4400 0.1070 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 15 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF03258_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6930 1.9540 0.5560 C.ar 1 UNK 0.0479 2 C1 -3.1430 1.5640 -0.7050 C.ar 1 UNK 0.0184 3 C2 -4.4830 1.2270 -0.8940 C.ar 1 UNK 0.0726 4 C3 -5.3740 1.2820 0.1780 C.ar 1 UNK 0.0039 5 C4 -4.9250 1.6720 1.4390 C.ar 1 UNK 0.0012 6 C5 -3.5840 2.0080 1.6280 C.ar 1 UNK 0.0145 7 F -6.2970 0.5100 -2.2800 F 1 UNK -0.1659 8 C6 -4.9650 0.8090 -2.2430 C.3 1 UNK 0.4186 9 F1 -4.7870 1.7610 -3.2060 F 1 UNK -0.1659 10 F2 -4.3260 -0.3040 -2.7060 F 1 UNK -0.1659 11 N 1.4570 2.7450 1.0370 N.3 1 UNK -0.2946 12 C7 0.6550 2.2970 2.1830 C.3 1 UNK 0.0903 13 C8 -0.5730 1.5100 1.7190 C.3 1 UNK 0.1079 14 N1 -1.3480 2.2910 0.7470 N.pl3 1 UNK -0.3047 15 C9 -0.5800 2.8690 -0.3590 C.3 1 UNK 0.1079 16 C10 0.6490 3.6120 0.1710 C.3 1 UNK 0.0903 17 H 2.3580 3.2740 1.3810 H 1 UNK 0.1233 @BOND 1 1 2 ar 2 1 14 1 3 1 6 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 11 8 10 1 12 11 16 1 13 11 17 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF03258_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6930 1.9540 0.5560 C.ar 1 UNK 0.0479 2 C1 -3.1430 1.5640 -0.7050 C.ar 1 UNK 0.0184 3 C2 -4.4830 1.2270 -0.8940 C.ar 1 UNK 0.0726 4 C3 -5.3740 1.2820 0.1780 C.ar 1 UNK 0.0039 5 C4 -4.9250 1.6720 1.4390 C.ar 1 UNK 0.0012 6 C5 -3.5840 2.0080 1.6280 C.ar 1 UNK 0.0145 7 C6 2.6550 3.4490 1.4940 C.3 1 UNK 0.0460 8 F -6.2970 0.5100 -2.2800 F 1 UNK -0.1659 9 C7 -4.9650 0.8090 -2.2430 C.3 1 UNK 0.4186 10 F1 -4.7870 1.7610 -3.2060 F 1 UNK -0.1659 11 F2 -4.3260 -0.3040 -2.7060 F 1 UNK -0.1659 12 N 1.4570 2.7450 1.0370 N.3 1 UNK -0.2738 13 C8 0.6550 2.2970 2.1830 C.3 1 UNK 0.0936 14 C9 -0.5730 1.5100 1.7190 C.3 1 UNK 0.1081 15 N1 -1.3480 2.2910 0.7470 N.pl3 1 UNK -0.3047 16 C10 -0.5800 2.8690 -0.3590 C.3 1 UNK 0.1081 17 C11 0.6490 3.6120 0.1710 C.3 1 UNK 0.0936 18 H 3.4320 2.7330 1.8000 H 1 UNK 0.0495 @BOND 1 1 2 ar 2 1 15 1 3 1 6 ar 4 2 3 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 12 1 10 7 18 1 11 8 9 1 12 9 10 1 13 9 11 1 14 12 17 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 @MOLECULE FDBF03258_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5530 0.9040 -0.1260 C.ar 1 UNK 0.0479 2 C1 4.1860 -0.3510 -0.0270 C.ar 1 UNK 0.0184 3 C2 5.5760 -0.4520 0.0290 C.ar 1 UNK 0.0726 4 C3 6.3620 0.7000 -0.0130 C.ar 1 UNK 0.0039 5 C4 5.7570 1.9530 -0.1120 C.ar 1 UNK 0.0012 6 C5 4.3670 2.0540 -0.1670 C.ar 1 UNK 0.0145 7 F 7.5870 -1.7380 0.1810 F 1 UNK -0.1659 8 C6 6.2230 -1.7910 0.1350 C.3 1 UNK 0.4186 9 F1 5.8560 -2.4890 1.2500 F 1 UNK -0.1659 10 F2 5.9240 -2.6040 -0.9200 F 1 UNK -0.1659 11 C7 -2.0660 1.1050 -0.4490 C.3 1 UNK 0.0460 12 N -0.6730 1.3750 -0.0950 N.3 1 UNK -0.2738 13 C8 -0.0590 0.1920 0.5200 C.3 1 UNK 0.0936 14 C9 1.3820 0.4800 0.9470 C.3 1 UNK 0.1081 15 N1 2.1590 1.0060 -0.1830 N.pl3 1 UNK -0.3047 16 C10 1.5390 2.1140 -0.9160 C.3 1 UNK 0.1081 17 C11 0.0930 1.7740 -1.2830 C.3 1 UNK 0.0936 18 H -2.6500 0.8680 0.4520 H 1 UNK 0.0495 @BOND 1 1 15 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 8 9 1 12 11 12 1 13 11 18 1 14 12 17 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 @MOLECULE FDBF03258_H_4 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5530 0.9040 -0.1260 C.ar 1 UNK 0.0479 2 C1 4.1860 -0.3510 -0.0270 C.ar 1 UNK 0.0184 3 C2 5.5760 -0.4520 0.0290 C.ar 1 UNK 0.0726 4 C3 6.3620 0.7000 -0.0130 C.ar 1 UNK 0.0039 5 C4 5.7570 1.9530 -0.1120 C.ar 1 UNK 0.0012 6 C5 4.3670 2.0540 -0.1670 C.ar 1 UNK 0.0145 7 C6 -2.8740 0.7760 0.7970 C.3 1 UNK -0.0090 8 F 7.5870 -1.7380 0.1810 F 1 UNK -0.1659 9 C7 6.2230 -1.7910 0.1350 C.3 1 UNK 0.4186 10 F1 5.8560 -2.4890 1.2500 F 1 UNK -0.1659 11 F2 5.9240 -2.6040 -0.9200 F 1 UNK -0.1659 12 C8 -2.0660 1.1050 -0.4490 C.3 1 UNK 0.0676 13 N -0.6730 1.3750 -0.0950 N.3 1 UNK -0.2701 14 C9 -0.0590 0.1920 0.5200 C.3 1 UNK 0.0938 15 C10 1.3820 0.4800 0.9470 C.3 1 UNK 0.1081 16 N1 2.1590 1.0060 -0.1830 N.pl3 1 UNK -0.3047 17 C11 1.5390 2.1140 -0.9160 C.3 1 UNK 0.1081 18 C12 0.0930 1.7740 -1.2830 C.3 1 UNK 0.0938 19 H -3.9300 0.5920 0.5500 H 1 UNK 0.0327 @BOND 1 1 16 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 7 12 1 10 7 19 1 11 8 9 1 12 9 11 1 13 9 10 1 14 12 13 1 15 13 18 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 1 @MOLECULE FDBF03262_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7880 -3.2840 -2.0480 O.3 1 UNK -0.3602 2 C 3.4600 -1.9780 -1.5480 C.3 1 UNK 0.1253 3 C1 1.9480 -1.8610 -1.2760 C.3 1 UNK 0.1894 4 O1 1.2230 -2.0370 -2.4970 O.3 1 UNK -0.2194 5 C2 1.5340 -2.9370 -0.2510 C.3 1 UNK 0.0927 6 C3 1.9650 -4.3200 -0.7800 C.3 1 UNK 0.0481 7 C4 3.4770 -4.2990 -1.0820 C.3 1 UNK 0.1163 8 C5 3.9050 -5.6720 -1.6310 C.3 1 UNK 0.0321 9 N 0.0820 -2.8980 -0.0060 N.3 1 UNK -0.2692 10 C6 -0.2980 -3.9060 0.9960 C.3 1 UNK 0.0897 11 C7 -0.3180 -1.5760 0.4990 C.3 1 UNK 0.0897 12 H 4.0080 -1.7640 -0.6180 H 1 UNK 0.0655 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 12 1 5 3 4 1 6 3 5 1 7 5 6 1 8 5 9 1 9 6 7 1 10 7 8 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF03262_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2470 -0.3440 -0.9890 C.3 1 UNK 0.1894 2 C1 1.9770 -0.6410 -0.1560 C.3 1 UNK 0.1253 3 O 1.9440 -2.0080 0.2810 O.3 1 UNK -0.3602 4 C2 3.0380 -2.2780 1.1670 C.3 1 UNK 0.1163 5 C3 4.4050 -2.0360 0.4900 C.3 1 UNK 0.0481 6 C4 4.2130 -1.5460 -0.9610 C.3 1 UNK 0.0927 7 C5 2.9600 -3.7400 1.6440 C.3 1 UNK 0.0321 8 O1 2.9220 -0.0350 -2.3480 O.3 1 UNK -0.2194 9 N 5.4970 -1.1940 -1.5940 N.3 1 UNK -0.2692 10 C6 6.3380 -2.3890 -1.7620 C.3 1 UNK 0.0897 11 C7 6.2280 -0.1650 -0.8390 C.3 1 UNK 0.0897 12 H 1.0670 -0.4200 -0.7330 H 1 UNK 0.0655 @BOND 1 1 8 1 2 1 6 1 3 1 2 1 4 2 12 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 10 6 9 1 11 9 10 1 12 9 11 1 @MOLECULE FDBF03262_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 14.1460 -1.1050 1.1630 N.3 1 UNK -0.2692 2 C 14.7340 -1.9450 2.2170 C.3 1 UNK 0.0897 3 C1 14.8450 -1.3310 -0.1120 C.3 1 UNK 0.0897 4 O 10.3630 -1.9480 -0.5390 O.3 1 UNK -0.3602 5 C2 10.5430 -0.6230 -0.0180 C.3 1 UNK 0.1253 6 C3 12.0480 -0.3150 0.1060 C.3 1 UNK 0.1894 7 O1 12.2250 1.0010 0.6360 O.3 1 UNK -0.2194 8 C4 12.6950 -1.3420 1.0560 C.3 1 UNK 0.0927 9 C5 12.3870 -2.7680 0.5580 C.3 1 UNK 0.0481 10 C6 10.8640 -2.9280 0.3800 C.3 1 UNK 0.1163 11 C7 10.5700 -4.3340 -0.1740 C.3 1 UNK 0.0321 12 H 10.0850 0.1170 -0.6900 H 1 UNK 0.0655 @BOND 1 1 3 1 2 1 8 1 3 1 2 1 4 4 5 1 5 4 10 1 6 5 12 1 7 5 6 1 8 6 7 1 9 6 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF03262_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 10.2380 -13.7700 0.7430 N.3 1 UNK -0.2692 2 C 10.8930 -14.3590 1.9200 C.3 1 UNK 0.0897 3 C1 11.2220 -13.0330 -0.0670 C.3 1 UNK 0.0897 4 C2 7.1350 -11.5550 0.3470 C.3 1 UNK 0.1253 5 C3 8.2910 -12.4800 -0.0870 C.3 1 UNK 0.1894 6 O 7.7770 -13.6310 -0.7640 O.3 1 UNK -0.2194 7 C4 9.1010 -12.9250 1.1470 C.3 1 UNK 0.0927 8 C5 9.5640 -11.6780 1.9270 C.3 1 UNK 0.0481 9 C6 8.3350 -10.8080 2.2580 C.3 1 UNK 0.1163 10 O1 7.6540 -10.4180 1.0560 O.3 1 UNK -0.3602 11 C7 8.7950 -9.5450 3.0090 C.3 1 UNK 0.0321 12 H 6.6190 -11.2200 -0.5650 H 1 UNK 0.0655 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 4 12 1 5 4 5 1 6 4 10 1 7 5 6 1 8 5 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 11 1 @MOLECULE FDBF03262_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.2540 1.0480 2.1860 O.3 1 UNK -0.3538 2 C 6.9670 1.5600 2.5520 C.3 1 UNK 0.1128 3 C1 6.7220 2.9860 2.0100 C.3 1 UNK 0.0222 4 C2 7.0810 3.1070 0.5090 C.3 1 UNK 0.0890 5 C3 8.4130 2.4010 0.1950 C.3 1 UNK 0.1956 6 O1 8.6040 2.3860 -1.2230 O.3 1 UNK -0.2190 7 C4 8.3480 0.9690 0.7630 C.3 1 UNK 0.1761 8 C5 6.8250 1.5580 4.0850 C.3 1 UNK 0.0318 9 N 7.1460 4.5110 0.0620 N.3 1 UNK -0.2694 10 C6 8.0340 5.3270 0.9040 C.3 1 UNK 0.0897 11 C7 5.8100 5.1200 -0.0200 C.3 1 UNK 0.0897 12 H 5.6780 3.2840 2.1870 H 1 UNK 0.0354 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 12 1 7 4 9 1 8 4 5 1 9 5 6 1 10 5 7 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF03262_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.0260 6.6680 1.2720 O.3 1 UNK -0.3602 2 C 9.6180 5.7840 0.2170 C.3 1 UNK 0.0952 3 C1 8.0900 5.8340 -0.0130 C.3 1 UNK 0.0439 4 C2 7.4010 6.8230 0.9490 C.3 1 UNK 0.0919 5 C3 8.1230 8.1870 0.8650 C.3 1 UNK 0.1933 6 O1 7.5890 9.0950 1.8340 O.3 1 UNK -0.2191 7 C4 9.6590 8.0200 0.9690 C.3 1 UNK 0.1463 8 C5 10.2730 8.9700 2.0160 C.3 1 UNK 0.0348 9 C6 7.4740 6.2710 2.3870 C.3 1 UNK 0.0202 10 N 5.9810 6.9710 0.5870 N.3 1 UNK -0.2166 11 C7 5.7990 7.5650 -0.7470 C.3 1 UNK 0.1074 12 H 9.8860 4.7440 0.4530 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 12 1 5 3 4 1 6 4 10 1 7 4 5 1 8 4 9 1 9 5 7 1 10 5 6 1 11 7 8 1 12 10 11 1 @MOLECULE FDBF03262_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.0260 6.6680 1.2720 O.3 1 UNK -0.3536 2 C 9.6180 5.7840 0.2170 C.3 1 UNK 0.1436 3 C1 8.0900 5.8340 -0.0130 C.3 1 UNK 0.0507 4 C2 7.4010 6.8230 0.9490 C.3 1 UNK 0.0919 5 C3 8.1230 8.1870 0.8650 C.3 1 UNK 0.1934 6 O1 7.5890 9.0950 1.8340 O.3 1 UNK -0.2191 7 C4 9.6590 8.0200 0.9690 C.3 1 UNK 0.1468 8 C5 10.2730 8.9700 2.0160 C.3 1 UNK 0.0348 9 C6 7.4740 6.2710 2.3870 C.3 1 UNK 0.0202 10 N 5.9810 6.9710 0.5870 N.3 1 UNK -0.2227 11 C7 5.7990 7.5650 -0.7470 C.3 1 UNK 0.0630 12 H 5.0150 8.3340 -0.6830 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 10 1 6 4 5 1 7 4 9 1 8 5 7 1 9 5 6 1 10 7 8 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF03263_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7130 8.6300 -0.6590 C.ar 1 UNK -0.0048 2 C1 3.3860 8.3000 -0.9440 C.ar 1 UNK -0.0035 3 C2 2.3890 9.2740 -0.8490 C.ar 1 UNK -0.0086 4 C3 2.7120 10.5810 -0.4710 C.ar 1 UNK -0.0451 5 C4 4.0440 10.9090 -0.1990 C.ar 1 UNK -0.0086 6 C5 5.0440 9.9370 -0.2920 C.ar 1 UNK -0.0035 7 C6 5.7990 7.5650 -0.7470 C.3 1 UNK 0.1150 8 N 5.9810 6.9710 0.5870 N.3 1 UNK -0.2134 9 O 10.0260 6.6680 1.2720 O.3 1 UNK -0.3536 10 C7 9.6180 5.7840 0.2170 C.3 1 UNK 0.1436 11 C8 8.0900 5.8340 -0.0130 C.3 1 UNK 0.0507 12 C9 7.4010 6.8230 0.9490 C.3 1 UNK 0.0926 13 C10 8.1230 8.1870 0.8650 C.3 1 UNK 0.1934 14 O1 7.5890 9.0950 1.8340 O.3 1 UNK -0.2191 15 C11 9.6590 8.0200 0.9690 C.3 1 UNK 0.1468 16 C12 10.2730 8.9700 2.0160 C.3 1 UNK 0.0348 17 C13 7.4740 6.2710 2.3870 C.3 1 UNK 0.0202 18 H 1.9240 11.3440 -0.3880 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 18 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 12 1 11 9 10 1 12 9 15 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 17 1 17 13 15 1 18 13 14 1 19 15 16 1 @MOLECULE FDBF03263_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7130 8.6300 -0.6590 C.ar 1 UNK -0.0048 2 C1 3.3860 8.3000 -0.9440 C.ar 1 UNK -0.0029 3 C2 2.3890 9.2740 -0.8490 C.ar 1 UNK -0.0003 4 C3 2.7120 10.5810 -0.4710 C.ar 1 UNK -0.0000 5 C4 4.0440 10.9090 -0.1990 C.ar 1 UNK -0.0003 6 C5 5.0440 9.9370 -0.2920 C.ar 1 UNK -0.0029 7 C6 5.7990 7.5650 -0.7470 C.3 1 UNK 0.1150 8 N 5.9810 6.9710 0.5870 N.3 1 UNK -0.2134 9 O 10.0260 6.6680 1.2720 O.3 1 UNK -0.3602 10 C7 9.6180 5.7840 0.2170 C.3 1 UNK 0.0952 11 C8 8.0900 5.8340 -0.0130 C.3 1 UNK 0.0439 12 C9 7.4010 6.8230 0.9490 C.3 1 UNK 0.0922 13 C10 8.1230 8.1870 0.8650 C.3 1 UNK 0.1933 14 O1 7.5890 9.0950 1.8340 O.3 1 UNK -0.2191 15 C11 9.6590 8.0200 0.9690 C.3 1 UNK 0.1463 16 C12 10.2730 8.9700 2.0160 C.3 1 UNK 0.0348 17 C13 7.4740 6.2710 2.3870 C.3 1 UNK 0.0202 18 H 9.8860 4.7440 0.4530 H 1 UNK 0.0629 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 12 1 10 9 10 1 11 9 15 1 12 10 11 1 13 10 18 1 14 11 12 1 15 12 13 1 16 12 17 1 17 13 15 1 18 13 14 1 19 15 16 1 @MOLECULE FDBF03266_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5890 -1.1660 -0.2070 C.3 1 UNK 0.0002 2 C1 2.4810 -0.1650 -0.0570 C.3 1 UNK 0.0195 3 C2 2.6710 -1.2340 0.9720 C.3 1 UNK -0.0180 4 C3 4.9860 -0.6760 -0.0230 C.3 1 UNK 0.0000 5 C4 3.4740 -2.2530 -1.2220 C.3 1 UNK 0.0000 6 Cl 3.4190 3.7990 0.1520 Cl 1 UNK -0.0702 7 C5 3.1010 2.2280 -0.4970 C.2 1 UNK 0.1106 8 Cl1 3.2230 2.0380 -2.2090 Cl 1 UNK -0.0702 9 C6 2.7760 1.2110 0.3160 C.2 1 UNK -0.0039 10 H 1.9180 -2.0330 1.0380 H 1 UNK 0.0319 @BOND 1 1 5 1 2 1 2 1 3 1 4 1 4 1 3 1 5 2 9 1 6 2 3 1 7 3 10 1 8 6 7 1 9 7 8 1 10 7 9 2 @MOLECULE FDBF03267_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5890 -1.1660 -0.2070 C.3 1 UNK 0.0066 2 C1 2.4810 -0.1650 -0.0570 C.3 1 UNK -0.0113 3 C2 2.6710 -1.2340 0.9720 C.3 1 UNK 0.0949 4 C3 4.9860 -0.6760 -0.0230 C.3 1 UNK 0.0002 5 C4 3.4740 -2.2530 -1.2220 C.3 1 UNK 0.0002 6 O 0.4460 -1.9150 0.5700 O.3 1 UNK -0.4444 7 C5 1.6550 -2.3130 1.0620 C.2 1 UNK 0.3162 8 O1 1.9260 -3.4100 1.5300 O.2 1 UNK -0.2501 9 C6 -0.5910 -2.8870 0.6150 C.3 1 UNK 0.2556 10 H 2.7040 0.8750 0.2250 H 1 UNK 0.0321 @BOND 1 1 5 1 2 1 2 1 3 1 4 1 4 1 3 1 5 2 10 1 6 2 3 1 7 3 7 1 8 6 9 1 9 6 7 1 10 7 8 2 @MOLECULE FDBF03267_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5890 -1.1660 -0.2070 C.3 1 UNK 0.0106 2 C1 2.4810 -0.1650 -0.0570 C.3 1 UNK 0.0116 3 C2 2.6710 -1.2340 0.9720 C.3 1 UNK 0.0991 4 C3 4.9860 -0.6760 -0.0230 C.3 1 UNK 0.0006 5 C4 3.4740 -2.2530 -1.2220 C.3 1 UNK 0.0006 6 O 0.4460 -1.9150 0.5700 O.3 1 UNK -0.4531 7 C5 1.6550 -2.3130 1.0620 C.2 1 UNK 0.3161 8 O1 1.9260 -3.4100 1.5300 O.2 1 UNK -0.2501 9 C6 -0.5910 -2.8870 0.6150 C.3 1 UNK 0.1836 10 H -1.5130 -2.4590 0.1950 H 1 UNK 0.0812 @BOND 1 1 5 1 2 1 2 1 3 1 4 1 4 1 3 1 5 2 3 1 6 3 7 1 7 6 9 1 8 6 7 1 9 7 8 2 10 9 10 1 @MOLECULE FDBF03268_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8410 -2.3060 0.0460 C.ar 1 UNK 0.0243 2 C1 -2.2420 -1.0210 0.4120 C.ar 1 UNK 0.0359 3 C2 -3.4110 -0.4780 -0.1210 C.ar 1 UNK 0.1335 4 C3 -4.1780 -1.2190 -1.0190 C.ar 1 UNK 0.0366 5 C4 -3.7770 -2.5040 -1.3850 C.ar 1 UNK 0.0029 6 C5 -2.6080 -3.0470 -0.8530 C.ar 1 UNK -0.0005 7 O -3.8030 0.7760 0.2360 O.3 1 UNK -0.5055 8 O1 0.4460 -1.9150 0.5700 O.3 1 UNK -0.4360 9 C6 1.6550 -2.3130 1.0620 C.2 1 UNK 0.4185 10 O2 1.9260 -3.4100 1.5300 O.2 1 UNK -0.2375 11 C7 -0.5910 -2.8870 0.6150 C.3 1 UNK 0.2357 12 H -3.0380 1.5650 0.2540 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 7 12 1 10 8 11 1 11 8 9 1 12 9 10 2 @MOLECULE FDBF03268_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8410 -2.3060 0.0460 C.ar 1 UNK 0.0244 2 C1 -2.2420 -1.0210 0.4120 C.ar 1 UNK 0.0413 3 C2 -3.4110 -0.4780 -0.1210 C.ar 1 UNK 0.1955 4 C3 -4.1780 -1.2190 -1.0190 C.ar 1 UNK 0.0420 5 C4 -3.7770 -2.5040 -1.3850 C.ar 1 UNK 0.0031 6 C5 -2.6080 -3.0470 -0.8530 C.ar 1 UNK -0.0005 7 O -3.8030 0.7760 0.2360 O.3 1 UNK -0.2866 8 O1 0.4460 -1.9150 0.5700 O.3 1 UNK -0.4461 9 C6 1.6550 -2.3130 1.0620 C.2 1 UNK 0.2954 10 O2 1.9260 -3.4100 1.5300 O.2 1 UNK -0.2546 11 C7 -0.5910 -2.8870 0.6150 C.3 1 UNK 0.2348 12 H 2.4070 -1.5140 0.9950 H 1 UNK 0.1512 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 8 11 1 10 8 9 1 11 9 12 1 12 9 10 2 @MOLECULE FDBF03269_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5890 -1.1660 -0.2070 C.3 1 UNK 0.0147 2 C1 2.4810 -0.1650 -0.0570 C.3 1 UNK 0.0348 3 C2 2.6710 -1.2340 0.9720 C.3 1 UNK 0.1034 4 C3 4.9860 -0.6760 -0.0230 C.3 1 UNK 0.0009 5 C4 3.4740 -2.2530 -1.2220 C.3 1 UNK 0.0009 6 Cl 3.4190 3.7990 0.1520 Cl 1 UNK -0.0702 7 C5 3.1010 2.2280 -0.4970 C.2 1 UNK 0.1107 8 Cl1 3.2230 2.0380 -2.2090 Cl 1 UNK -0.0702 9 C6 2.7760 1.2110 0.3160 C.2 1 UNK -0.0030 10 O 0.4460 -1.9150 0.5700 O.3 1 UNK -0.4531 11 C7 1.6550 -2.3130 1.0620 C.2 1 UNK 0.3165 12 O1 1.9260 -3.4100 1.5300 O.2 1 UNK -0.2501 13 C8 -0.5910 -2.8870 0.6150 C.3 1 UNK 0.1836 14 H -1.5130 -2.4590 0.1950 H 1 UNK 0.0812 @BOND 1 1 5 1 2 1 2 1 3 1 4 1 4 1 3 1 5 2 9 1 6 2 3 1 7 3 11 1 8 6 7 1 9 7 8 1 10 7 9 2 11 10 13 1 12 10 11 1 13 11 12 2 14 13 14 1 @MOLECULE FDBF03270_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.4190 3.7990 0.1520 Cl 1 UNK -0.0705 2 C 3.1010 2.2280 -0.4970 C.2 1 UNK 0.1066 3 Cl1 3.2230 2.0380 -2.2090 Cl 1 UNK -0.0705 4 C1 2.7760 1.2110 0.3160 C.2 1 UNK -0.0298 5 H 2.5530 0.1710 0.0340 H 1 UNK 0.0642 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 4 5 1 @MOLECULE FDBF03271_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.5610 3.9750 -1.0460 O.2 1 UNK -0.2913 2 C -5.0610 3.3530 -0.0870 C.2 1 UNK 0.1736 3 C1 -4.8010 4.1110 1.2100 C.3 1 UNK 0.0773 4 O1 -3.3070 -0.7200 1.8760 O.3 1 UNK -0.4720 5 C2 -4.2100 -1.3280 2.7970 C.3 1 UNK 0.2524 6 C3 -4.0950 -0.7610 -0.3850 C.ar 1 UNK -0.0109 7 C4 -3.8530 -0.0810 0.8040 C.ar 1 UNK 0.1310 8 C5 -4.1710 1.2740 0.9020 C.ar 1 UNK 0.0391 9 C6 -4.7300 1.9400 -0.1890 C.ar 1 UNK 0.0377 10 C7 -4.9700 1.2520 -1.3780 C.ar 1 UNK 0.0024 11 C8 -4.6520 -0.1030 -1.4760 C.ar 1 UNK -0.0053 12 H -3.8480 -1.8290 -0.4720 H 1 UNK 0.0660 @BOND 1 1 2 2 2 2 9 1 3 2 3 1 4 4 7 1 5 4 5 1 6 6 11 ar 7 6 12 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03272_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.5610 3.9750 -1.0460 O.2 1 UNK -0.2913 2 C -5.0610 3.3530 -0.0870 C.2 1 UNK 0.1736 3 C1 -4.8010 4.1110 1.2100 C.3 1 UNK 0.0773 4 O1 -3.3070 -0.7200 1.8760 O.3 1 UNK -0.4684 5 C2 -4.2100 -1.3280 2.7970 C.3 1 UNK 0.2526 6 O2 -3.7870 -2.0920 -0.4930 O.3 1 UNK -0.5029 7 C3 -4.0950 -0.7610 -0.3850 C.ar 1 UNK 0.1677 8 C4 -3.8530 -0.0810 0.8040 C.ar 1 UNK 0.1722 9 C5 -4.1710 1.2740 0.9020 C.ar 1 UNK 0.0429 10 C6 -4.7300 1.9400 -0.1890 C.ar 1 UNK 0.0379 11 C7 -4.9700 1.2520 -1.3780 C.ar 1 UNK 0.0062 12 C8 -4.6520 -0.1030 -1.4760 C.ar 1 UNK 0.0399 13 H -3.0610 -2.3720 -1.2700 H 1 UNK 0.2923 @BOND 1 1 2 2 2 2 10 1 3 2 3 1 4 4 8 1 5 4 5 1 6 6 13 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03273_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8490 -2.4540 -1.4970 C.3 1 UNK 0.1807 2 O -5.5610 3.9750 -1.0460 O.2 1 UNK -0.2913 3 C1 -5.0610 3.3530 -0.0870 C.2 1 UNK 0.1736 4 C2 -4.8010 4.1110 1.2100 C.3 1 UNK 0.0773 5 O1 -3.3070 -0.7200 1.8760 O.3 1 UNK -0.4684 6 C3 -4.2100 -1.3280 2.7970 C.3 1 UNK 0.2526 7 O2 -3.7870 -2.0920 -0.4930 O.3 1 UNK -0.4769 8 C4 -4.0950 -0.7610 -0.3850 C.ar 1 UNK 0.1717 9 C5 -3.8530 -0.0810 0.8040 C.ar 1 UNK 0.1725 10 C6 -4.1710 1.2740 0.9020 C.ar 1 UNK 0.0429 11 C7 -4.7300 1.9400 -0.1890 C.ar 1 UNK 0.0379 12 C8 -4.9700 1.2520 -1.3780 C.ar 1 UNK 0.0062 13 C9 -4.6520 -0.1030 -1.4760 C.ar 1 UNK 0.0401 14 H -2.2890 -3.3380 -1.1590 H 1 UNK 0.0811 @BOND 1 1 14 1 2 1 7 1 3 2 3 2 4 3 11 1 5 3 4 1 6 5 9 1 7 5 6 1 8 7 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF03274_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0870 -0.6900 -0.6820 O.3 1 UNK -0.5038 2 Cl 2.3430 -2.5660 -0.1360 Cl 1 UNK -0.0791 3 C 2.3870 -0.8440 -0.0500 C.ar 1 UNK 0.0921 4 C1 1.2600 -0.0760 -0.3300 C.ar 1 UNK 0.1545 5 C2 1.3190 1.3140 -0.2550 C.ar 1 UNK 0.0921 6 Cl1 -0.0630 2.2890 -0.5980 Cl 1 UNK -0.0791 7 C3 2.5130 1.9390 0.1030 C.ar 1 UNK 0.0145 8 C4 3.6440 1.1730 0.3850 C.ar 1 UNK 0.0019 9 C5 3.5810 -0.2180 0.3080 C.ar 1 UNK 0.0145 10 H -0.6000 -0.9530 0.1360 H 1 UNK 0.2923 @BOND 1 1 4 1 2 1 10 1 3 2 3 1 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 5 6 1 8 5 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF03275_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0870 -0.6900 -0.6820 O.3 1 UNK -0.3769 2 C -0.8010 -1.0300 0.3760 C.3 1 UNK 0.1684 3 C1 -0.9900 -2.5380 0.3740 C.3 1 UNK 0.0400 4 N -2.5370 0.5710 1.1200 N.ar 1 UNK -0.2251 5 C2 -2.1000 -0.3110 0.1870 C.ar 1 UNK 0.1658 6 N1 -2.8370 -0.5160 -0.8690 N.ar 1 UNK -0.2251 7 C3 -4.0110 0.3870 -0.6370 C.ar 1 UNK 0.1210 8 C4 -3.7950 1.1150 0.7040 C.ar 1 UNK 0.1210 9 H 1.0290 -0.1970 -0.4000 H 1 UNK 0.2109 @BOND 1 1 9 1 2 1 2 1 3 2 5 1 4 2 3 1 5 4 5 ar 6 4 8 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF03276_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4120 2.9410 0.0320 N.pl3 1 UNK -0.1286 2 C -1.7670 1.6840 0.0060 C.ar 1 UNK 0.0826 3 C1 -2.5040 0.5000 -0.0040 C.ar 1 UNK -0.0282 4 C2 -1.8470 -0.7300 -0.0290 C.ar 1 UNK -0.0057 5 C3 -0.4530 -0.7760 -0.0440 C.ar 1 UNK 0.0156 6 C4 0.3100 0.4070 -0.0340 C.ar 1 UNK 0.0667 7 C5 -0.3730 1.6380 -0.0090 C.ar 1 UNK 0.0335 8 N1 1.6940 0.3610 -0.0490 N.pl3 1 UNK -0.2357 9 C6 2.4540 -0.8700 -0.0750 C.3 1 UNK 0.1355 10 H -3.6040 0.5160 0.0070 H 1 UNK 0.0644 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 6 8 1 9 6 7 ar 10 8 9 1 @MOLECULE FDBF03276_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4120 2.9410 0.0320 N.pl3 1 UNK -0.1280 2 C -1.7670 1.6840 0.0060 C.ar 1 UNK 0.0904 3 C1 -2.5040 0.5000 -0.0040 C.ar 1 UNK 0.0181 4 C2 -1.8470 -0.7300 -0.0290 C.ar 1 UNK 0.0027 5 C3 -0.4530 -0.7760 -0.0440 C.ar 1 UNK 0.0162 6 C4 0.3100 0.4070 -0.0340 C.ar 1 UNK 0.0663 7 C5 -0.3730 1.6380 -0.0090 C.ar 1 UNK 0.0341 8 N1 1.6940 0.3610 -0.0490 N.pl3 1 UNK -0.2421 9 C6 2.4540 -0.8700 -0.0750 C.3 1 UNK 0.0866 10 H 3.5340 -0.6660 -0.0440 H 1 UNK 0.0557 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 8 1 8 6 7 ar 9 8 9 1 10 9 10 1 @MOLECULE FDBF03277_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.9740 0.1730 0.0840 F 1 UNK -0.2042 2 C 6.6590 -0.0770 0.0460 C.ar 1 UNK 0.1401 3 C1 6.0000 -0.1640 -1.1810 C.ar 1 UNK 0.0294 4 C2 4.6300 -0.4220 -1.2200 C.ar 1 UNK -0.0006 5 C3 3.9180 -0.5940 -0.0330 C.ar 1 UNK -0.0050 6 C4 4.5770 -0.5070 1.1940 C.ar 1 UNK -0.0006 7 C5 5.9470 -0.2480 1.2330 C.ar 1 UNK 0.0294 8 N 1.6940 0.3610 -0.0490 N.3 1 UNK -0.2407 9 C6 2.4540 -0.8700 -0.0750 C.3 1 UNK 0.1104 10 H 0.5940 0.3980 -0.0370 H 1 UNK 0.1417 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 10 1 @MOLECULE FDBF03278_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.9740 0.1730 0.0840 F 1 UNK -0.2042 2 C 6.6590 -0.0770 0.0460 C.ar 1 UNK 0.1401 3 C1 6.0000 -0.1640 -1.1810 C.ar 1 UNK 0.0294 4 C2 4.6300 -0.4220 -1.2200 C.ar 1 UNK -0.0003 5 C3 3.9180 -0.5940 -0.0330 C.ar 1 UNK -0.0005 6 C4 4.5770 -0.5070 1.1940 C.ar 1 UNK -0.0003 7 C5 5.9470 -0.2480 1.2330 C.ar 1 UNK 0.0294 8 N -2.4120 2.9410 0.0320 N.pl3 1 UNK -0.1286 9 C6 -1.7670 1.6840 0.0060 C.ar 1 UNK 0.0826 10 C7 -2.5040 0.5000 -0.0040 C.ar 1 UNK -0.0282 11 C8 -1.8470 -0.7300 -0.0290 C.ar 1 UNK -0.0057 12 C9 -0.4530 -0.7760 -0.0440 C.ar 1 UNK 0.0156 13 C10 0.3100 0.4070 -0.0340 C.ar 1 UNK 0.0670 14 C11 -0.3730 1.6380 -0.0090 C.ar 1 UNK 0.0335 15 N1 1.6940 0.3610 -0.0490 N.pl3 1 UNK -0.2328 16 C12 2.4540 -0.8700 -0.0750 C.3 1 UNK 0.1385 17 H -3.6040 0.5160 0.0070 H 1 UNK 0.0644 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 16 1 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 14 ar 11 9 10 ar 12 10 11 ar 13 10 17 1 14 11 12 ar 15 12 13 ar 16 13 15 1 17 13 14 ar 18 15 16 1 @MOLECULE FDBF03279_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8250 -0.3220 -0.5670 O.3 1 UNK -0.4773 2 C -3.2690 0.1760 0.6240 C.2 1 UNK 0.3337 3 O1 -3.3400 -0.4470 1.6740 O.2 1 UNK -0.2455 4 C1 -3.6680 1.6070 0.4570 C.2 1 UNK 0.0493 5 C2 -4.1490 2.0580 -0.8900 C.3 1 UNK 0.0375 6 C3 -3.5280 2.3860 1.5440 C.2 1 UNK -0.0237 7 C4 -3.0210 1.9790 2.8910 C.3 1 UNK 0.0306 8 H -2.0690 -1.1180 -0.5050 H 1 UNK 0.2954 @BOND 1 1 8 1 2 1 2 1 3 2 4 1 4 2 3 2 5 4 5 1 6 4 6 2 7 6 7 1 @MOLECULE FDBF03280_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.1510 2.1230 0.0000 F 1 UNK -0.2040 2 C -3.2130 1.3060 -0.0010 C.ar 1 UNK 0.1447 3 C1 -3.0390 -0.0830 -0.0010 C.ar 1 UNK 0.0835 4 C2 -4.1630 -0.9160 0.0000 C.ar 1 UNK 0.0070 5 C3 -5.4460 -0.3680 0.0010 C.ar 1 UNK 0.0003 6 C4 -5.6120 1.0170 0.0020 C.ar 1 UNK 0.0023 7 C5 -4.4960 1.8540 0.0010 C.ar 1 UNK 0.0298 8 O -1.6680 -2.0090 0.0010 O.2 1 UNK -0.3330 9 N -0.3070 -2.3420 0.0010 N.ar 1 UNK -0.0643 10 C6 0.2850 -1.1450 -0.0010 C.ar 1 UNK 0.1592 11 N1 -0.5500 -0.0680 -0.0020 N.ar 1 UNK -0.1952 12 C7 -1.7220 -0.6510 -0.0010 C.ar 1 UNK 0.2616 13 H 1.3790 -1.0270 -0.0010 H 1 UNK 0.1082 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 13 1 14 11 12 ar @MOLECULE FDBF03281_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6680 -2.0090 0.0010 O.2 1 UNK -0.3280 2 N -0.3070 -2.3420 0.0010 N.ar 1 UNK -0.0641 3 C 0.2850 -1.1450 -0.0010 C.ar 1 UNK 0.1594 4 N1 -0.5500 -0.0680 -0.0020 N.ar 1 UNK -0.1912 5 C1 -1.7220 -0.6510 -0.0010 C.ar 1 UNK 0.3158 6 H 1.3790 -1.0270 -0.0010 H 1 UNK 0.1082 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 6 1 6 4 5 ar @MOLECULE FDBF03281_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6680 -2.0090 0.0010 O.2 1 UNK -0.3410 2 N -0.3070 -2.3420 0.0010 N.ar 1 UNK -0.0530 3 C 0.2850 -1.1450 -0.0010 C.ar 1 UNK 0.2424 4 N1 -0.5500 -0.0680 -0.0020 N.ar 1 UNK -0.1915 5 C1 -1.7220 -0.6510 -0.0010 C.ar 1 UNK 0.2148 6 H -2.7320 -0.2150 -0.0010 H 1 UNK 0.1283 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 @MOLECULE FDBF03283_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK 0.1005 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0454 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0250 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0252 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0453 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0132 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0494 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0302 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0094 10 N -0.3290 -1.7250 -0.9630 N.3 1 UNK -0.1322 11 C9 -6.2230 2.1960 1.1570 C.3 1 UNK 0.0257 12 C10 -6.5260 3.2960 0.1450 C.3 1 UNK 0.0050 13 H -7.0940 -0.0790 -0.1110 H 1 UNK 0.0627 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 13 1 11 7 8 ar 12 8 9 ar 13 8 11 1 14 11 12 1 @MOLECULE FDBF03283_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK 0.0771 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0434 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0250 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0247 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0434 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0049 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0046 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0225 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0088 10 N -0.3290 -1.7250 -0.9630 N.3 1 UNK -0.2462 11 C9 -6.2230 2.1960 1.1570 C.3 1 UNK 0.0264 12 C10 -6.5260 3.2960 0.1450 C.3 1 UNK 0.0050 13 H 0.5430 -1.4010 -0.3750 H 1 UNK 0.1413 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 11 1 13 10 13 1 14 11 12 1 @MOLECULE FDBF03283_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK 0.1005 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0453 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0252 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0250 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0454 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0094 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0302 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0494 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0132 10 N -0.3290 -1.7250 -0.9630 N.3 1 UNK -0.1322 11 C9 -7.4870 -0.1050 -0.1330 C.3 1 UNK 0.0257 12 C10 -8.0850 -0.8320 1.0680 C.3 1 UNK 0.0050 13 H -6.0030 1.9070 1.0020 H 1 UNK 0.0627 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar 13 8 13 1 14 11 12 1 @MOLECULE FDBF03283_H_4 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK 0.0771 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0434 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0247 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0250 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0434 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0088 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0225 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0046 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0049 10 N -0.3290 -1.7250 -0.9630 N.3 1 UNK -0.2462 11 C9 -7.4870 -0.1050 -0.1330 C.3 1 UNK 0.0264 12 C10 -8.0850 -0.8320 1.0680 C.3 1 UNK 0.0050 13 H 0.5430 -1.4010 -0.3750 H 1 UNK 0.1413 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar 13 10 13 1 14 11 12 1 @MOLECULE FDBF03284_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK 0.0815 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0437 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0253 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0247 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0437 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0052 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0087 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0454 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0129 10 N -0.3290 -1.7250 -0.9630 N.3 1 UNK -0.2160 11 O 2.2240 -3.0470 -1.1230 O.3 1 UNK -0.2188 12 C9 2.1320 -1.6390 -0.9120 C.3 1 UNK 0.2008 13 C10 0.8260 -1.2960 -0.1850 C.3 1 UNK 0.1241 14 H -6.0030 1.9070 1.0020 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 14 1 13 10 13 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF03284_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK 0.0815 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0437 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0247 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0253 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0437 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0129 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0454 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0087 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0052 10 N -0.3290 -1.7250 -0.9630 N.3 1 UNK -0.2160 11 O 2.2240 -3.0470 -1.1230 O.3 1 UNK -0.2188 12 C9 2.1320 -1.6390 -0.9120 C.3 1 UNK 0.2008 13 C10 0.8260 -1.2960 -0.1850 C.3 1 UNK 0.1241 14 H -7.0940 -0.0790 -0.1110 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 14 1 11 7 8 ar 12 8 9 ar 13 10 13 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF03284_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5690 -1.4260 -0.2630 C.3 1 UNK 0.0815 2 C1 -1.7480 0.0790 0.0280 C.3 1 UNK 0.0437 3 C2 -3.2400 0.1770 0.1040 C.ar 1 UNK -0.0247 4 C3 -3.8450 -0.9240 -0.5140 C.ar 1 UNK -0.0247 5 C4 -2.8150 -1.8630 -1.0610 C.3 1 UNK 0.0437 6 C5 -5.2230 -1.0250 -0.6030 C.ar 1 UNK -0.0045 7 C6 -5.9990 -0.0040 -0.0490 C.ar 1 UNK -0.0003 8 C7 -5.3920 1.1010 0.5710 C.ar 1 UNK -0.0003 9 C8 -4.0010 1.2000 0.6450 C.ar 1 UNK -0.0045 10 N -0.3290 -1.7250 -0.9630 N.3 1 UNK -0.2165 11 O 2.2240 -3.0470 -1.1230 O.3 1 UNK -0.2262 12 C9 2.1320 -1.6390 -0.9120 C.3 1 UNK 0.1480 13 C10 0.8260 -1.2960 -0.1850 C.3 1 UNK 0.1171 14 H 3.0110 -1.3200 -0.3340 H 1 UNK 0.0676 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 9 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 13 1 13 11 12 1 14 12 14 1 15 12 13 1 @MOLECULE FDBF03285_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2100 0.3980 -0.9080 N.pl3 1 UNK -0.2631 2 F 3.3800 1.2600 0.5780 F 1 UNK -0.2004 3 C 3.1670 -0.0570 0.4440 C.ar 1 UNK 0.1818 4 C1 2.0840 -0.5290 -0.2970 C.ar 1 UNK 0.0908 5 C2 1.8750 -1.9010 -0.4270 C.ar 1 UNK 0.0182 6 C3 2.7470 -2.8020 0.1810 C.ar 1 UNK 0.0038 7 C4 3.8300 -2.3300 0.9230 C.ar 1 UNK 0.0321 8 C5 4.0400 -0.9580 1.0540 C.ar 1 UNK 0.1687 9 F1 5.0810 -0.5050 1.7660 F 1 UNK -0.2018 10 H 0.9020 1.4200 -0.6380 H 1 UNK 0.1700 @BOND 1 1 10 1 2 1 4 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 @MOLECULE FDBF03285_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2100 0.3980 -0.9080 N.pl3 1 UNK -0.1263 2 F 3.3800 1.2600 0.5780 F 1 UNK -0.2004 3 C 3.1670 -0.0570 0.4440 C.ar 1 UNK 0.1833 4 C1 2.0840 -0.5290 -0.2970 C.ar 1 UNK 0.1109 5 C2 1.8750 -1.9010 -0.4270 C.ar 1 UNK -0.0259 6 C3 2.7470 -2.8020 0.1810 C.ar 1 UNK -0.0046 7 C4 3.8300 -2.3300 0.9230 C.ar 1 UNK 0.0314 8 C5 4.0400 -0.9580 1.0540 C.ar 1 UNK 0.1687 9 F1 5.0810 -0.5050 1.7660 F 1 UNK -0.2018 10 H 1.0280 -2.2970 -1.0060 H 1 UNK 0.0644 @BOND 1 1 4 1 2 2 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 @MOLECULE FDBF03286_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2100 0.3980 -0.9080 N.pl3 1 UNK -0.2632 2 I -0.5450 6.2240 0.6380 I 1 UNK -0.0424 3 C 0.0360 4.2960 0.1260 C.ar 1 UNK 0.0324 4 C1 0.0820 3.9150 -1.2150 C.ar 1 UNK 0.0367 5 C2 0.4720 2.6210 -1.5590 C.ar 1 UNK 0.1550 6 F 0.5140 2.2660 -2.8510 F 1 UNK -0.2028 7 C3 0.8170 1.7040 -0.5630 C.ar 1 UNK 0.0886 8 C4 0.7690 2.0890 0.7780 C.ar 1 UNK 0.0185 9 C5 0.3790 3.3830 1.1230 C.ar 1 UNK 0.0072 10 H 1.8910 -0.3230 -0.4320 H 1 UNK 0.1700 @BOND 1 1 7 1 2 1 10 1 3 2 3 1 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 5 6 1 8 5 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF03287_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1930 -1.0680 -0.3850 N.3 1 UNK -0.2169 2 C -2.8390 -1.0200 0.1800 C.3 1 UNK 0.1040 3 C1 -2.8470 -0.3600 1.5660 C.3 1 UNK 0.0201 4 C2 -3.4770 1.0280 1.5170 C.3 1 UNK 0.0030 5 C3 -4.8490 0.9690 0.8540 C.3 1 UNK 0.0189 6 C4 -4.7770 0.2690 -0.5010 C.3 1 UNK 0.0887 7 O -3.2590 -3.2490 0.9800 O.3 1 UNK -0.2207 8 C5 -2.2910 -2.4430 0.3030 C.3 1 UNK 0.1773 9 C6 -0.8600 -2.4910 0.8520 C.3 1 UNK 0.1266 10 N1 -0.4320 -2.6470 -0.5250 N.am 1 UNK -0.2774 11 C7 -1.7510 -2.9950 -1.0210 C.3 1 UNK 0.1266 12 C8 0.7390 -2.4330 -1.2040 C.2 1 UNK 0.2038 13 O1 0.8960 -2.6350 -2.4050 O.2 1 UNK -0.2793 14 H 1.5860 -2.0360 -0.6250 H 1 UNK 0.1254 @BOND 1 1 6 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 11 1 10 8 9 1 11 9 10 1 12 10 12 am 13 10 11 1 14 12 13 2 15 12 14 1 @MOLECULE FDBF03288_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 F 3.3800 1.2600 0.5780 F 1 UNK -0.2024 2 C 3.1670 -0.0570 0.4440 C.ar 1 UNK 0.1598 3 C1 2.0840 -0.5290 -0.2970 C.ar 1 UNK -0.0108 4 C2 1.8750 -1.9010 -0.4270 C.ar 1 UNK 0.0481 5 C3 2.7470 -2.8020 0.1810 C.ar 1 UNK 0.0064 6 C4 3.8300 -2.3300 0.9230 C.ar 1 UNK 0.0321 7 C5 4.0400 -0.9580 1.0540 C.ar 1 UNK 0.1668 8 F1 5.0810 -0.5050 1.7660 F 1 UNK -0.2018 9 O -3.2590 -3.2490 0.9800 O.3 1 UNK -0.2195 10 C6 -2.2910 -2.4430 0.3030 C.3 1 UNK 0.1914 11 C7 -0.8600 -2.4910 0.8520 C.3 1 UNK 0.1283 12 N -0.4320 -2.6470 -0.5250 N.am 1 UNK -0.2708 13 C8 -1.7510 -2.9950 -1.0210 C.3 1 UNK 0.1283 14 C9 0.7390 -2.4330 -1.2040 C.2 1 UNK 0.2486 15 O1 0.8960 -2.6350 -2.4050 O.2 1 UNK -0.2699 16 H 1.4040 0.1930 -0.7720 H 1 UNK 0.0655 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 16 1 5 3 4 ar 6 4 14 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 1 11 9 10 1 12 10 13 1 13 10 11 1 14 11 12 1 15 12 14 am 16 12 13 1 17 14 15 2 @MOLECULE FDBF03288_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 F 3.3800 1.2600 0.5780 F 1 UNK -0.2018 2 C 3.1670 -0.0570 0.4440 C.ar 1 UNK 0.1675 3 C1 2.0840 -0.5290 -0.2970 C.ar 1 UNK 0.0365 4 C2 1.8750 -1.9010 -0.4270 C.ar 1 UNK 0.0560 5 C3 2.7470 -2.8020 0.1810 C.ar 1 UNK 0.0070 6 C4 3.8300 -2.3300 0.9230 C.ar 1 UNK 0.0321 7 C5 4.0400 -0.9580 1.0540 C.ar 1 UNK 0.1674 8 F1 5.0810 -0.5050 1.7660 F 1 UNK -0.2018 9 O -3.2590 -3.2490 0.9800 O.3 1 UNK -0.2264 10 C6 -2.2910 -2.4430 0.3030 C.3 1 UNK 0.1449 11 C7 -0.8600 -2.4910 0.8520 C.3 1 UNK 0.1217 12 N -0.4320 -2.6470 -0.5250 N.am 1 UNK -0.2716 13 C8 -1.7510 -2.9950 -1.0210 C.3 1 UNK 0.1217 14 C9 0.7390 -2.4330 -1.2040 C.2 1 UNK 0.2492 15 O1 0.8960 -2.6350 -2.4050 O.2 1 UNK -0.2699 16 H -2.6850 -1.4200 0.2150 H 1 UNK 0.0674 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 14 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 10 1 11 10 13 1 12 10 16 1 13 10 11 1 14 11 12 1 15 12 14 am 16 12 13 1 17 14 15 2 @MOLECULE FDBF03289_H_1 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 F 3.3800 1.2600 0.5780 F 1 UNK -0.2024 2 C 3.1670 -0.0570 0.4440 C.ar 1 UNK 0.1598 3 C1 2.0840 -0.5290 -0.2970 C.ar 1 UNK -0.0108 4 C2 1.8750 -1.9010 -0.4270 C.ar 1 UNK 0.0481 5 C3 2.7470 -2.8020 0.1810 C.ar 1 UNK 0.0064 6 C4 3.8300 -2.3300 0.9230 C.ar 1 UNK 0.0321 7 C5 4.0400 -0.9580 1.0540 C.ar 1 UNK 0.1668 8 F1 5.0810 -0.5050 1.7660 F 1 UNK -0.2018 9 N -4.1930 -1.0680 -0.3850 N.3 1 UNK -0.2169 10 C6 -2.8390 -1.0200 0.1800 C.3 1 UNK 0.1040 11 C7 -2.8470 -0.3600 1.5660 C.3 1 UNK 0.0201 12 C8 -3.4770 1.0280 1.5170 C.3 1 UNK 0.0030 13 C9 -4.8490 0.9690 0.8540 C.3 1 UNK 0.0189 14 C10 -4.7770 0.2690 -0.5010 C.3 1 UNK 0.0887 15 O -3.2590 -3.2490 0.9800 O.3 1 UNK -0.2207 16 C11 -2.2910 -2.4430 0.3030 C.3 1 UNK 0.1773 17 C12 -0.8600 -2.4910 0.8520 C.3 1 UNK 0.1271 18 N1 -0.4320 -2.6470 -0.5250 N.am 1 UNK -0.2708 19 C13 -1.7510 -2.9950 -1.0210 C.3 1 UNK 0.1271 20 C14 0.7390 -2.4330 -1.2040 C.2 1 UNK 0.2486 21 O1 0.8960 -2.6350 -2.4050 O.2 1 UNK -0.2699 22 H 1.4040 0.1930 -0.7720 H 1 UNK 0.0655 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 22 1 5 3 4 ar 6 4 20 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 1 11 9 14 1 12 9 10 1 13 10 16 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 15 16 1 19 16 19 1 20 16 17 1 21 17 18 1 22 18 20 am 23 18 19 1 24 20 21 2 @MOLECULE FDBF03290_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F 3.3800 1.2600 0.5780 F 1 UNK -0.2024 2 C 3.1670 -0.0570 0.4440 C.ar 1 UNK 0.1596 3 C1 2.0840 -0.5290 -0.2970 C.ar 1 UNK -0.0152 4 C2 1.8750 -1.9010 -0.4270 C.ar 1 UNK -0.0060 5 C3 2.7470 -2.8020 0.1810 C.ar 1 UNK 0.0018 6 C4 3.8300 -2.3300 0.9230 C.ar 1 UNK 0.0319 7 C5 4.0400 -0.9580 1.0540 C.ar 1 UNK 0.1668 8 F1 5.0810 -0.5050 1.7660 F 1 UNK -0.2018 9 H 1.4040 0.1930 -0.7720 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF03290_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.0040 2.9770 0.6790 F 1 UNK -0.2018 2 C 5.5570 1.7660 0.5310 C.ar 1 UNK 0.1668 3 C1 4.7490 0.6550 0.2920 C.ar 1 UNK 0.0236 4 C2 5.3210 -0.6120 0.1370 C.ar 1 UNK -0.0427 5 C3 6.7090 -0.7560 0.2230 C.ar 1 UNK -0.0059 6 C4 7.5170 0.3560 0.4620 C.ar 1 UNK 0.0313 7 C5 6.9410 1.6170 0.6160 C.ar 1 UNK 0.1673 8 F1 7.7170 2.6840 0.8440 F 1 UNK -0.2018 9 H 4.6840 -1.4890 -0.0500 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF03291_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2590 -3.2490 0.9800 O.3 1 UNK -0.2264 2 C -2.2910 -2.4430 0.3030 C.3 1 UNK 0.1449 3 C1 -0.8600 -2.4910 0.8520 C.3 1 UNK 0.1219 4 N -0.4320 -2.6470 -0.5250 N.am 1 UNK -0.2679 5 C2 -1.7510 -2.9950 -1.0210 C.3 1 UNK 0.1219 6 C3 0.7390 -2.4330 -1.2040 C.2 1 UNK 0.3030 7 O1 0.8960 -2.6350 -2.4050 O.2 1 UNK -0.2649 8 H -2.6850 -1.4200 0.2150 H 1 UNK 0.0674 @BOND 1 1 2 1 2 2 5 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 6 am 7 4 5 1 8 6 7 2 @MOLECULE FDBF03291_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2590 -3.2490 0.9800 O.3 1 UNK -0.2195 2 C -2.2910 -2.4430 0.3030 C.3 1 UNK 0.1913 3 C1 -0.8600 -2.4910 0.8520 C.3 1 UNK 0.1278 4 N -0.4320 -2.6470 -0.5250 N.am 1 UNK -0.2773 5 C2 -1.7510 -2.9950 -1.0210 C.3 1 UNK 0.1278 6 C3 0.7390 -2.4330 -1.2040 C.2 1 UNK 0.2038 7 O1 0.8960 -2.6350 -2.4050 O.2 1 UNK -0.2793 8 H 1.5860 -2.0360 -0.6250 H 1 UNK 0.1254 @BOND 1 1 2 1 2 2 5 1 3 2 3 1 4 3 4 1 5 4 6 am 6 4 5 1 7 6 7 2 8 6 8 1 @MOLECULE FDBF03292_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9290 2.0210 0.9840 O.2 1 UNK -0.2748 2 C -1.1580 0.8630 0.6590 C.2 1 UNK 0.2274 3 N -2.2150 0.3930 -0.0910 N.am 1 UNK -0.2284 4 C1 -2.2000 -0.9700 -0.2820 C.2 1 UNK 0.2315 5 O1 -2.9950 -1.6520 -0.9140 O.2 1 UNK -0.2745 6 C2 -1.0160 -1.5320 0.4550 C.3 1 UNK 0.0905 7 C3 -0.2710 -0.3110 1.0030 C.3 1 UNK 0.0642 8 C4 -3.2390 1.2700 -0.6270 C.3 1 UNK 0.1228 9 H 0.7230 -0.1980 0.5450 H 1 UNK 0.0413 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 8 1 5 3 4 am 6 4 5 2 7 4 6 1 8 6 7 1 9 7 9 1 @MOLECULE FDBF03292_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8220 -1.6200 1.4290 O.2 1 UNK -0.2748 2 C -1.1240 -0.6710 0.7160 C.2 1 UNK 0.2272 3 N -2.2770 -0.5130 -0.0240 N.am 1 UNK -0.2284 4 C1 -2.3070 0.6410 -0.7730 C.2 1 UNK 0.2315 5 O1 -3.2080 1.0430 -1.4970 O.2 1 UNK -0.2745 6 C2 -0.9950 1.3520 -0.5910 C.3 1 UNK 0.0903 7 C3 -0.2660 0.5760 0.5290 C.3 1 UNK 0.0594 8 C4 -0.3770 1.3630 1.8510 C.3 1 UNK 0.0053 9 C5 -3.3650 -1.4720 -0.0320 C.3 1 UNK 0.1228 10 H 0.7590 0.3150 0.2290 H 1 UNK 0.0411 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 am 5 3 9 1 6 4 5 2 7 4 6 1 8 6 7 1 9 7 10 1 10 7 8 1 @MOLECULE FDBF03293_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7100 -0.7840 0.0650 N.ar 1 UNK -0.2287 2 N1 -0.9090 -1.8840 0.1020 N.ar 1 UNK -0.1734 3 C 0.3290 -1.4010 -0.0060 C.ar 1 UNK 0.0614 4 C1 0.3700 -0.0030 -0.1130 C.ar 1 UNK 0.0713 5 C2 -0.9480 0.3810 -0.0670 C.ar 1 UNK 0.0869 6 C3 -1.6310 1.6280 -0.1220 C.ar 1 UNK 0.0193 7 C4 -2.9750 1.6530 -0.0460 C.ar 1 UNK 0.0031 8 C5 -3.7480 0.4320 0.0900 C.ar 1 UNK 0.0207 9 C6 -3.1070 -0.7460 0.1420 C.ar 1 UNK 0.1004 10 O 2.5660 0.4940 -0.7970 O.2 1 UNK -0.2831 11 C7 1.5020 0.8660 -0.2420 C.2 1 UNK 0.2366 12 H 1.1790 -2.0990 0.0000 H 1 UNK 0.0855 @BOND 1 1 5 ar 2 1 2 ar 3 1 9 ar 4 2 3 ar 5 3 4 ar 6 3 12 1 7 4 11 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 2 @MOLECULE FDBF03293_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7100 -0.7840 0.0650 N.ar 1 UNK -0.2281 2 N1 -0.9090 -1.8840 0.1020 N.ar 1 UNK -0.1634 3 C 0.3290 -1.4010 -0.0060 C.ar 1 UNK 0.1245 4 C1 0.3700 -0.0030 -0.1130 C.ar 1 UNK 0.0694 5 C2 -0.9480 0.3810 -0.0670 C.ar 1 UNK 0.0868 6 C3 -1.6310 1.6280 -0.1220 C.ar 1 UNK 0.0193 7 C4 -2.9750 1.6530 -0.0460 C.ar 1 UNK 0.0031 8 C5 -3.7480 0.4320 0.0900 C.ar 1 UNK 0.0207 9 C6 -3.1070 -0.7460 0.1420 C.ar 1 UNK 0.1004 10 O 2.5660 0.4940 -0.7970 O.2 1 UNK -0.2956 11 C7 1.5020 0.8660 -0.2420 C.2 1 UNK 0.1544 12 H 1.4920 1.8930 0.1510 H 1 UNK 0.1083 @BOND 1 1 5 ar 2 1 2 ar 3 1 9 ar 4 2 3 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 2 13 11 12 1 @MOLECULE FDBF03294_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7100 -0.7840 0.0650 N.ar 1 UNK -0.2291 2 N1 -0.9090 -1.8840 0.1020 N.ar 1 UNK -0.1701 3 C 0.3290 -1.4010 -0.0060 C.ar 1 UNK 0.0723 4 C1 0.3700 -0.0030 -0.1130 C.ar 1 UNK -0.0120 5 C2 -0.9480 0.3810 -0.0670 C.ar 1 UNK 0.0762 6 C3 -1.6310 1.6280 -0.1220 C.ar 1 UNK 0.0186 7 C4 -2.9750 1.6530 -0.0460 C.ar 1 UNK 0.0031 8 C5 -3.7480 0.4320 0.0900 C.ar 1 UNK 0.0207 9 C6 -3.1070 -0.7460 0.1420 C.ar 1 UNK 0.1003 10 C7 1.4690 -2.3360 0.0020 C.3 1 UNK 0.0415 11 C8 1.4640 -3.3230 -1.1900 C.3 1 UNK 0.0063 12 C9 1.6050 -3.1340 1.3200 C.3 1 UNK 0.0063 13 H 1.2390 0.6640 -0.2120 H 1 UNK 0.0658 @BOND 1 1 5 ar 2 1 2 ar 3 1 9 ar 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 13 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 1 14 10 12 1 @MOLECULE FDBF03295_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7100 -0.7840 0.0650 N.ar 1 UNK -0.2284 2 N1 -0.9090 -1.8840 0.1020 N.ar 1 UNK -0.1694 3 C 0.3290 -1.4010 -0.0060 C.ar 1 UNK 0.0824 4 C1 0.3700 -0.0030 -0.1130 C.ar 1 UNK 0.0637 5 C2 -0.9480 0.3810 -0.0670 C.ar 1 UNK 0.0865 6 C3 -1.6310 1.6280 -0.1220 C.ar 1 UNK 0.0193 7 C4 -2.9750 1.6530 -0.0460 C.ar 1 UNK 0.0031 8 C5 -3.7480 0.4320 0.0900 C.ar 1 UNK 0.0207 9 C6 -3.1070 -0.7460 0.1420 C.ar 1 UNK 0.1004 10 O 2.5660 0.4940 -0.7970 O.2 1 UNK -0.2956 11 C7 1.5020 0.8660 -0.2420 C.2 1 UNK 0.1541 12 C8 1.4690 -2.3360 0.0020 C.3 1 UNK 0.0422 13 C9 1.4640 -3.3230 -1.1900 C.3 1 UNK 0.0064 14 C10 1.6050 -3.1340 1.3200 C.3 1 UNK 0.0064 15 H 1.4920 1.8930 0.1510 H 1 UNK 0.1083 @BOND 1 1 5 ar 2 1 2 ar 3 1 9 ar 4 2 3 ar 5 3 4 ar 6 3 12 1 7 4 11 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 2 14 11 15 1 15 12 13 1 16 12 14 1 @MOLECULE FDBF03296_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7100 -0.7840 0.0650 N.ar 1 UNK -0.2287 2 N1 -0.9090 -1.8840 0.1020 N.ar 1 UNK -0.1734 3 C 0.3290 -1.4010 -0.0060 C.ar 1 UNK 0.0609 4 C1 0.3700 -0.0030 -0.1130 C.ar 1 UNK 0.0637 5 C2 -0.9480 0.3810 -0.0670 C.ar 1 UNK 0.0864 6 C3 -1.6310 1.6280 -0.1220 C.ar 1 UNK 0.0193 7 C4 -2.9750 1.6530 -0.0460 C.ar 1 UNK 0.0031 8 C5 -3.7480 0.4320 0.0900 C.ar 1 UNK 0.0207 9 C6 -3.1070 -0.7460 0.1420 C.ar 1 UNK 0.1004 10 O 2.5660 0.4940 -0.7970 O.2 1 UNK -0.2913 11 C7 1.5020 0.8660 -0.2420 C.2 1 UNK 0.1750 12 C8 1.4880 2.3180 0.3140 C.3 1 UNK 0.0620 13 C9 2.5990 2.4840 1.3470 C.3 1 UNK 0.0081 14 C10 1.6380 3.3560 -0.8000 C.3 1 UNK 0.0081 15 H 1.1790 -2.0990 0.0000 H 1 UNK 0.0855 @BOND 1 1 5 ar 2 1 2 ar 3 1 9 ar 4 2 3 ar 5 3 4 ar 6 3 15 1 7 4 11 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 2 14 11 12 1 15 12 14 1 16 12 13 1 @MOLECULE FDBF03297_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7100 -0.7840 0.0650 N.ar 1 UNK -0.2288 2 N1 -0.9090 -1.8840 0.1020 N.ar 1 UNK -0.1641 3 C 0.3290 -1.4010 -0.0060 C.ar 1 UNK 0.1136 4 C1 0.3700 -0.0030 -0.1130 C.ar 1 UNK -0.0064 5 C2 -0.9480 0.3810 -0.0670 C.ar 1 UNK 0.0766 6 C3 -1.6310 1.6280 -0.1220 C.ar 1 UNK 0.0186 7 C4 -2.9750 1.6530 -0.0460 C.ar 1 UNK 0.0031 8 C5 -3.7480 0.4320 0.0900 C.ar 1 UNK 0.0207 9 C6 -3.1070 -0.7460 0.1420 C.ar 1 UNK 0.1003 10 H 1.2390 0.6640 -0.2120 H 1 UNK 0.0661 @BOND 1 1 5 ar 2 1 2 ar 3 1 9 ar 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03297_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7100 -0.7840 0.0650 N.ar 1 UNK -0.2288 2 N1 -0.9090 -1.8840 0.1020 N.ar 1 UNK -0.1735 3 C 0.3290 -1.4010 -0.0060 C.ar 1 UNK 0.0582 4 C1 0.3700 -0.0030 -0.1130 C.ar 1 UNK 0.0315 5 C2 -0.9480 0.3810 -0.0670 C.ar 1 UNK 0.0838 6 C3 -1.6310 1.6280 -0.1220 C.ar 1 UNK 0.0192 7 C4 -2.9750 1.6530 -0.0460 C.ar 1 UNK 0.0031 8 C5 -3.7480 0.4320 0.0900 C.ar 1 UNK 0.0207 9 C6 -3.1070 -0.7460 0.1420 C.ar 1 UNK 0.1003 10 H 1.1790 -2.0990 0.0000 H 1 UNK 0.0854 @BOND 1 1 5 ar 2 1 2 ar 3 1 9 ar 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03300_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0129 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0307 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0225 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK 0.0771 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0435 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0217 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0043 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 C10 -1.9260 0.5000 -0.9020 C.3 1 UNK 0.0629 13 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2237 14 H -2.1940 0.0690 0.0740 H 1 UNK 0.0510 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 14 1 @MOLECULE FDBF03300_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0129 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0307 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0208 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK 0.0587 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0418 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0217 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0043 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 C10 -1.9260 0.5000 -0.9020 C.3 1 UNK 0.0859 13 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2971 14 H -0.9010 2.1920 -0.1540 H 1 UNK 0.1233 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 13 14 1 @MOLECULE FDBF03300_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0129 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0307 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0208 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK 0.0587 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0418 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0217 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0043 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2971 13 C10 -0.9610 2.4790 0.0590 C.3 1 UNK 0.0859 14 H -1.6270 0.7030 -0.8770 H 1 UNK 0.1233 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 12 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 14 1 15 12 13 1 @MOLECULE FDBF03300_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0129 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0307 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0225 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK 0.0771 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0435 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0217 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0043 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2237 13 C10 -0.9610 2.4790 0.0590 C.3 1 UNK 0.0629 14 H -1.7850 3.0870 -0.3420 H 1 UNK 0.0510 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 12 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 13 14 1 @MOLECULE FDBF03300_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0129 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0307 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0211 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK 0.0619 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0421 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0217 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0043 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 C10 -1.9260 0.5000 -0.9020 C.3 1 UNK 0.0459 13 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2764 14 C11 -0.9610 2.4790 0.0590 C.3 1 UNK 0.0894 15 H -2.1940 0.0690 0.0740 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 15 1 16 13 14 1 @MOLECULE FDBF03300_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0129 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0307 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0211 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK 0.0619 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0421 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0217 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0043 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 C10 -1.9260 0.5000 -0.9020 C.3 1 UNK 0.0894 13 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2764 14 C11 -0.9610 2.4790 0.0590 C.3 1 UNK 0.0459 15 H -1.7850 3.0870 -0.3420 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 13 14 1 16 14 15 1 @MOLECULE FDBF03301_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.8760 -0.5820 1.3180 S.2 1 UNK -0.0907 2 C -3.5300 -0.9660 0.3560 C.ar 1 UNK 0.0087 3 C1 -3.7110 -2.0570 -0.4340 C.ar 1 UNK 0.0027 4 C2 -5.0100 -2.6130 -0.2500 C.ar 1 UNK 0.0072 5 C3 -5.7480 -1.9080 0.6750 C.ar 1 UNK 0.0351 6 C4 -1.9260 0.5000 -0.9020 C.3 1 UNK 0.0893 7 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2451 8 C5 -2.2990 -0.0990 0.4560 C.3 1 UNK 0.0514 9 H 0.1200 0.7240 -0.4150 H 1 UNK 0.1414 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 6 7 1 8 6 8 1 9 7 9 1 @MOLECULE FDBF03301_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.8760 -0.5820 1.3180 S.2 1 UNK -0.0907 2 C -3.5300 -0.9660 0.3560 C.ar 1 UNK 0.0087 3 C1 -3.7110 -2.0570 -0.4340 C.ar 1 UNK 0.0027 4 C2 -5.0100 -2.6130 -0.2500 C.ar 1 UNK 0.0072 5 C3 -5.7480 -1.9080 0.6750 C.ar 1 UNK 0.0351 6 C4 -1.9260 0.5000 -0.9020 C.3 1 UNK 0.0893 7 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2451 8 C5 -2.2990 -0.0990 0.4560 C.3 1 UNK 0.0514 9 H -0.9010 2.1920 -0.1540 H 1 UNK 0.1414 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 6 7 1 8 6 8 1 9 7 9 1 @MOLECULE FDBF03304_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0129 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0307 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0208 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK 0.0587 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0418 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0217 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0043 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 C10 -1.9260 0.5000 -0.9020 C.3 1 UNK 0.0686 13 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2982 14 C11 -2.2990 -0.0990 0.4560 C.3 1 UNK 0.0185 15 H -0.9010 2.1920 -0.1540 H 1 UNK 0.1232 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 14 1 16 13 15 1 @MOLECULE FDBF03304_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0129 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0307 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0225 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK 0.0774 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0435 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0217 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0043 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 C10 -1.9260 0.5000 -0.9020 C.3 1 UNK 0.0841 13 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2194 14 C11 -2.2990 -0.0990 0.4560 C.3 1 UNK -0.0075 15 H -3.1960 -0.7310 0.3830 H 1 UNK 0.0327 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 14 1 16 14 15 1 @MOLECULE FDBF03304_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0129 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0307 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0211 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK 0.0622 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0421 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0217 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0043 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 C10 -1.9260 0.5000 -0.9020 C.3 1 UNK 0.0676 13 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2728 14 C11 -2.2990 -0.0990 0.4560 C.3 1 UNK -0.0090 15 C12 -0.9610 2.4790 0.0590 C.3 1 UNK 0.0896 16 H -3.1960 -0.7310 0.3830 H 1 UNK 0.0327 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 14 1 16 13 15 1 17 14 16 1 @MOLECULE FDBF03304_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0129 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0307 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0211 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK 0.0619 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0421 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0217 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0043 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 C10 -1.9260 0.5000 -0.9020 C.3 1 UNK 0.0718 13 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2775 14 C11 -2.2990 -0.0990 0.4560 C.3 1 UNK 0.0187 15 C12 -0.9610 2.4790 0.0590 C.3 1 UNK 0.0459 16 H -1.7850 3.0870 -0.3420 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 14 1 16 13 15 1 17 15 16 1 @MOLECULE FDBF03306_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0129 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0307 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0208 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK 0.0587 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0418 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0217 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0043 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2983 13 C10 -0.9610 2.4790 0.0590 C.3 1 UNK 0.0685 14 C11 -2.1040 3.3230 -0.4980 C.3 1 UNK 0.0171 15 C12 -2.3610 4.5480 0.3670 C.3 1 UNK 0.0015 16 H -1.6270 0.7030 -0.8770 H 1 UNK 0.1232 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 12 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 16 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF03306_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0129 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0307 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0211 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK 0.0619 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0421 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0217 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0043 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 C10 -1.9260 0.5000 -0.9020 C.3 1 UNK 0.0459 13 N -0.7200 1.3200 -0.8000 N.3 1 UNK -0.2775 14 C11 -0.9610 2.4790 0.0590 C.3 1 UNK 0.0718 15 C12 -2.1040 3.3230 -0.4980 C.3 1 UNK 0.0173 16 C13 -2.3610 4.5480 0.3670 C.3 1 UNK 0.0015 17 H -2.1940 0.0690 0.0740 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 13 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 17 1 16 13 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF03307_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2190 -2.8510 -0.0810 O.3 1 UNK -0.2869 2 C 4.1440 -1.5030 0.1150 C.ar 1 UNK 0.1914 3 C1 2.9570 -0.8010 -0.1430 C.ar 1 UNK 0.0128 4 C2 1.7460 -1.5640 -0.6170 C.3 1 UNK 0.0290 5 C3 0.6550 -0.6690 -1.2060 C.3 1 UNK 0.0009 6 C4 0.3970 0.5270 -0.2880 C.3 1 UNK -0.0178 7 C5 1.6620 1.3900 -0.1830 C.3 1 UNK 0.0219 8 C6 2.9060 0.5830 0.1020 C.ar 1 UNK -0.0234 9 C7 4.0540 1.2440 0.5640 C.ar 1 UNK -0.0044 10 C8 5.2320 0.5370 0.8060 C.ar 1 UNK 0.0029 11 C9 5.2760 -0.8360 0.5840 C.ar 1 UNK 0.0417 12 H -0.4440 1.1240 -0.6740 H 1 UNK 0.0319 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 8 ar 6 4 5 1 7 5 6 1 8 6 12 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03308_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0890 0.2360 -0.4520 N.pl3 1 UNK -0.2632 2 Br -9.0310 1.2190 0.4490 Br 1 UNK -0.0489 3 C -7.1870 0.9150 0.1690 C.ar 1 UNK 0.0369 4 C1 -6.4840 1.6940 -0.7490 C.ar 1 UNK 0.0376 5 C2 -5.1220 1.4700 -0.9560 C.ar 1 UNK 0.1550 6 F -4.4550 2.2240 -1.8410 F 1 UNK -0.2028 7 C3 -4.4590 0.4650 -0.2450 C.ar 1 UNK 0.0886 8 C4 -5.1690 -0.3140 0.6730 C.ar 1 UNK 0.0186 9 C5 -6.5300 -0.0890 0.8800 C.ar 1 UNK 0.0082 10 H -2.4690 -0.6690 -0.3800 H 1 UNK 0.1700 @BOND 1 1 10 1 2 1 7 1 3 2 3 1 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 5 6 1 8 5 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF03309_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Br -9.0310 1.2190 0.4490 Br 1 UNK -0.0489 2 C -7.1870 0.9150 0.1690 C.ar 1 UNK 0.0368 3 C1 -6.4840 1.6940 -0.7490 C.ar 1 UNK 0.0357 4 C2 -5.1220 1.4700 -0.9560 C.ar 1 UNK 0.1329 5 F -4.4550 2.2240 -1.8410 F 1 UNK -0.2048 6 C3 -4.4590 0.4650 -0.2450 C.ar 1 UNK -0.0175 7 C4 -5.1690 -0.3140 0.6730 C.ar 1 UNK -0.0056 8 C5 -6.5300 -0.0890 0.8800 C.ar 1 UNK 0.0062 9 H -3.3860 0.2860 -0.4070 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF03311_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.0680 3.6780 -0.5270 O.2 1 UNK -0.2908 2 C 9.8770 3.8170 -0.2990 C.2 1 UNK 0.2061 3 C1 9.3850 5.0830 0.2690 C.2 1 UNK 0.2957 4 O1 10.1810 5.9840 0.4830 O.2 1 UNK -0.2656 5 N 8.0690 5.1980 0.5320 N.am 1 UNK -0.2013 6 C2 7.5680 6.4390 1.0930 C.3 1 UNK 0.0958 7 C3 7.6020 6.3530 2.6300 C.3 1 UNK 0.0234 8 C4 6.2740 6.1530 1.8770 C.3 1 UNK 0.0234 9 H 9.1810 2.9920 -0.5120 H 1 UNK 0.1131 @BOND 1 1 2 2 2 2 9 1 3 2 3 1 4 3 4 2 5 3 5 am 6 5 6 1 7 6 8 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03312_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2749 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2258 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2848 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0533 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0158 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0211 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0017 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0014 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0930 11 C8 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0948 12 H 9.1300 -0.0660 -0.5810 H 1 UNK 0.0525 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 @MOLECULE FDBF03312_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2752 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2213 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2798 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0934 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0215 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0215 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0018 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0934 11 C8 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0593 12 H 6.2500 -3.4260 0.9800 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 1 @MOLECULE FDBF03312_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2752 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2213 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2798 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0934 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0215 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0215 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0018 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0934 11 C8 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0593 12 H 7.7600 -4.3900 1.3220 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 1 @MOLECULE FDBF03312_H_4 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.5340 6.2380 1.0570 C.3 1 UNK 0.0593 2 C1 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0035 3 C2 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0199 4 C3 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0754 5 C4 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0215 6 C5 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0216 7 C6 11.1190 7.7480 0.0850 C.3 1 UNK 0.0933 8 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2814 9 C7 13.0760 6.6510 1.0370 C.2 1 UNK 0.2213 10 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2752 11 H 15.2110 7.1010 1.1370 H 1 UNK 0.0409 @BOND 1 1 9 1 2 1 11 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 am 12 9 10 2 @MOLECULE FDBF03312_H_5 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.5340 6.2380 1.0570 C.3 1 UNK 0.0948 2 C1 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0031 3 C2 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0198 4 C3 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0750 5 C4 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0211 6 C5 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0159 7 C6 11.1190 7.7480 0.0850 C.3 1 UNK 0.0532 8 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2864 9 C7 13.0760 6.6510 1.0370 C.2 1 UNK 0.2258 10 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2749 11 H 10.4450 6.8830 0.0030 H 1 UNK 0.0525 @BOND 1 1 9 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 7 11 1 10 7 8 1 11 8 9 am 12 9 10 2 @MOLECULE FDBF03314_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2730 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2475 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2834 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0533 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0158 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0211 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0017 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0014 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0931 11 O1 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2633 12 C8 4.9090 -4.0620 0.5380 C.2 1 UNK 0.3206 13 N1 5.9190 -3.3550 1.0790 N.am 1 UNK -0.1878 14 C9 7.2820 -3.6460 0.6690 C.3 1 UNK 0.2003 15 H 9.1300 -0.0660 -0.5810 H 1 UNK 0.0525 @BOND 1 1 2 2 2 2 3 am 3 2 14 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 15 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 14 11 12 2 15 12 13 am 16 13 14 1 @MOLECULE FDBF03314_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2729 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2478 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2781 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0934 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0215 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0215 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0018 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0934 11 O1 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2777 12 C8 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2199 13 N1 5.9190 -3.3550 1.0790 N.am 1 UNK -0.1988 14 C9 7.2820 -3.6460 0.6690 C.3 1 UNK 0.1995 15 H 3.9020 -3.7900 0.8860 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 14 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 2 14 12 15 1 15 12 13 am 16 13 14 1 @MOLECULE FDBF03314_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2734 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2415 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2784 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0934 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0215 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0215 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0018 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0934 11 O1 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2633 12 C8 4.9090 -4.0620 0.5380 C.2 1 UNK 0.3202 13 N1 5.9190 -3.3550 1.0790 N.am 1 UNK -0.1945 14 C9 7.2820 -3.6460 0.6690 C.3 1 UNK 0.1504 15 H 7.7600 -4.3900 1.3220 H 1 UNK 0.0640 @BOND 1 1 2 2 2 2 3 am 3 2 14 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 2 14 12 13 am 15 13 14 1 16 14 15 1 @MOLECULE FDBF03314_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.9610 4.8550 -0.0760 C.2 1 UNK 0.2199 2 O 16.8240 5.0480 0.8130 O.2 1 UNK -0.2777 3 N 14.7920 5.3720 -0.0800 N.am 1 UNK -0.1988 4 C1 14.5340 6.2380 1.0570 C.3 1 UNK 0.1995 5 C2 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0035 6 C3 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0199 7 C4 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0754 8 C5 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0215 9 C6 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0216 10 C7 11.1190 7.7480 0.0850 C.3 1 UNK 0.0934 11 N1 12.5050 7.3220 0.0050 N.am 1 UNK -0.2797 12 C8 13.0760 6.6510 1.0370 C.2 1 UNK 0.2477 13 O1 12.4040 6.3590 2.0150 O.2 1 UNK -0.2729 14 H 16.2300 4.1970 -0.9150 H 1 UNK 0.1269 @BOND 1 1 14 1 2 1 3 am 3 1 2 2 4 3 4 1 5 4 12 1 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 am 15 12 13 2 @MOLECULE FDBF03314_H_5 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.9610 4.8550 -0.0760 C.2 1 UNK 0.3202 2 O 16.8240 5.0480 0.8130 O.2 1 UNK -0.2633 3 N 14.7920 5.3720 -0.0800 N.am 1 UNK -0.1945 4 C1 14.5340 6.2380 1.0570 C.3 1 UNK 0.1504 5 C2 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0035 6 C3 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0199 7 C4 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0754 8 C5 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0215 9 C6 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0216 10 C7 11.1190 7.7480 0.0850 C.3 1 UNK 0.0934 11 N1 12.5050 7.3220 0.0050 N.am 1 UNK -0.2800 12 C8 13.0760 6.6510 1.0370 C.2 1 UNK 0.2414 13 O1 12.4040 6.3590 2.0150 O.2 1 UNK -0.2734 14 H 15.2110 7.1010 1.1370 H 1 UNK 0.0640 @BOND 1 1 3 am 2 1 2 2 3 3 4 1 4 4 12 1 5 4 14 1 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 am 15 12 13 2 @MOLECULE FDBF03314_H_6 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.9610 4.8550 -0.0760 C.2 1 UNK 0.3206 2 O 16.8240 5.0480 0.8130 O.2 1 UNK -0.2633 3 N 14.7920 5.3720 -0.0800 N.am 1 UNK -0.1878 4 C1 14.5340 6.2380 1.0570 C.3 1 UNK 0.2003 5 C2 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0031 6 C3 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0198 7 C4 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0751 8 C5 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0211 9 C6 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0159 10 C7 11.1190 7.7480 0.0850 C.3 1 UNK 0.0533 11 N1 12.5050 7.3220 0.0050 N.am 1 UNK -0.2850 12 C8 13.0760 6.6510 1.0370 C.2 1 UNK 0.2474 13 O1 12.4040 6.3590 2.0150 O.2 1 UNK -0.2730 14 H 10.4450 6.8830 0.0030 H 1 UNK 0.0525 @BOND 1 1 3 am 2 1 2 2 3 3 4 1 4 4 12 1 5 5 9 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 1 12 10 14 1 13 10 11 1 14 11 12 am 15 12 13 2 @MOLECULE FDBF03315_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2749 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2253 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2848 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0533 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0158 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0211 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0017 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0014 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0930 11 C8 7.9530 -4.6910 1.5870 C.3 1 UNK 0.0086 12 C9 7.1630 -6.0130 1.5390 C.3 1 UNK 0.0005 13 C10 9.3950 -4.9620 1.1160 C.3 1 UNK 0.0005 14 C11 7.9830 -4.1800 3.0400 C.3 1 UNK 0.0005 15 C12 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0853 16 H 9.1300 -0.0660 -0.5810 H 1 UNK 0.0525 @BOND 1 1 2 2 2 2 3 am 3 2 15 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 16 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 14 11 15 1 15 11 13 1 16 11 12 1 17 11 14 1 @MOLECULE FDBF03315_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2752 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2212 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2798 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0934 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0215 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0215 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0018 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0934 11 C8 7.9530 -4.6910 1.5870 C.3 1 UNK 0.0045 12 C9 7.1630 -6.0130 1.5390 C.3 1 UNK 0.0002 13 C10 9.3950 -4.9620 1.1160 C.3 1 UNK 0.0002 14 C11 7.9830 -4.1800 3.0400 C.3 1 UNK 0.0002 15 C12 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0547 16 H 6.2500 -3.4260 0.9800 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 3 am 3 2 15 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 15 1 14 11 13 1 15 11 12 1 16 11 14 1 17 15 16 1 @MOLECULE FDBF03316_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2778 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2195 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2088 4 C1 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0234 5 C2 1.1090 -3.2400 0.0420 C.3 1 UNK 0.0018 6 C3 0.2800 -4.0560 1.0530 C.3 1 UNK 0.0001 7 C4 0.3800 -5.5570 0.7130 C.3 1 UNK 0.0000 8 C5 1.8540 -6.0080 0.7650 C.3 1 UNK 0.0000 9 C6 2.6920 -5.1830 -0.2320 C.3 1 UNK 0.0000 10 C7 2.5840 -3.6850 0.1130 C.3 1 UNK 0.0001 11 C8 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1148 12 H 4.8510 -0.9250 -0.4490 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 11 1 5 4 11 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 @MOLECULE FDBF03316_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2633 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.3198 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2038 4 C1 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0174 5 C2 1.1090 -3.2400 0.0420 C.3 1 UNK 0.0014 6 C3 0.2800 -4.0560 1.0530 C.3 1 UNK 0.0000 7 C4 0.3800 -5.5570 0.7130 C.3 1 UNK 0.0000 8 C5 1.8540 -6.0080 0.7650 C.3 1 UNK 0.0000 9 C6 2.6920 -5.1830 -0.2320 C.3 1 UNK 0.0000 10 C7 2.5840 -3.6850 0.1130 C.3 1 UNK 0.0000 11 C8 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0741 12 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 3 11 1 4 4 11 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF03316_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4530 -4.7460 0.6860 C.3 1 UNK 0.0160 2 C1 2.2530 -4.8790 -0.8390 C.3 1 UNK 0.0014 3 C2 1.1510 -5.9170 -1.1310 C.3 1 UNK 0.0000 4 C3 1.5440 -7.2790 -0.5250 C.3 1 UNK 0.0000 5 C4 1.7220 -7.1400 1.0000 C.3 1 UNK 0.0000 6 C5 2.8260 -6.1080 1.3050 C.3 1 UNK 0.0014 7 C6 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0740 8 O 1.4350 -2.1590 1.8580 O.2 1 UNK -0.2633 9 C7 2.1060 -1.7390 0.9290 C.2 1 UNK 0.3198 10 N 3.1680 -2.4070 0.4380 N.am 1 UNK -0.2038 11 H 4.5390 -3.9620 0.6660 H 1 UNK 0.0544 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 10 1 9 7 11 1 10 8 9 2 11 9 10 am @MOLECULE FDBF03316_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4530 -4.7460 0.6860 C.3 1 UNK 0.0217 2 C1 2.2530 -4.8790 -0.8390 C.3 1 UNK 0.0018 3 C2 1.1510 -5.9170 -1.1310 C.3 1 UNK 0.0001 4 C3 1.5440 -7.2790 -0.5250 C.3 1 UNK 0.0000 5 C4 1.7220 -7.1400 1.0000 C.3 1 UNK 0.0001 6 C5 2.8260 -6.1080 1.3050 C.3 1 UNK 0.0018 7 C6 3.5310 -3.6900 1.0140 C.3 1 UNK 0.1148 8 O 1.4350 -2.1590 1.8580 O.2 1 UNK -0.2778 9 C7 2.1060 -1.7390 0.9290 C.2 1 UNK 0.2195 10 N 3.1680 -2.4070 0.4380 N.am 1 UNK -0.2088 11 H 1.8290 -0.7750 0.4780 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 10 1 9 8 9 2 10 9 10 am 11 9 11 1 @MOLECULE FDBF03317_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0481 2 O 11.0680 3.6780 -0.5270 O.2 1 UNK -0.2868 3 C1 9.8770 3.8170 -0.2990 C.2 1 UNK 0.2233 4 C2 9.3850 5.0830 0.2690 C.2 1 UNK 0.2993 5 O1 10.1810 5.9840 0.4830 O.2 1 UNK -0.2652 6 N 8.0690 5.1980 0.5320 N.am 1 UNK -0.2010 7 C3 7.5680 6.4390 1.0930 C.3 1 UNK 0.0958 8 C4 7.6020 6.3530 2.6300 C.3 1 UNK 0.0234 9 C5 6.2740 6.1530 1.8770 C.3 1 UNK 0.0234 10 H 9.4570 1.7270 -0.5770 H 1 UNK 0.0397 @BOND 1 1 10 1 2 1 3 1 3 2 3 2 4 3 4 1 5 4 5 2 6 4 6 am 7 6 7 1 8 7 9 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF03317_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0481 2 O 11.0680 3.6780 -0.5270 O.2 1 UNK -0.2868 3 C1 9.8770 3.8170 -0.2990 C.2 1 UNK 0.2233 4 C2 9.3850 5.0830 0.2690 C.2 1 UNK 0.2993 5 O1 10.1810 5.9840 0.4830 O.2 1 UNK -0.2652 6 N 8.0690 5.1980 0.5320 N.am 1 UNK -0.2010 7 C3 7.5680 6.4390 1.0930 C.3 1 UNK 0.0958 8 C4 7.6020 6.3530 2.6300 C.3 1 UNK 0.0234 9 C5 6.2740 6.1530 1.8770 C.3 1 UNK 0.0234 10 H 8.4430 2.8530 -1.5650 H 1 UNK 0.0397 @BOND 1 1 10 1 2 1 3 1 3 2 3 2 4 3 4 1 5 4 5 2 6 4 6 am 7 6 7 1 8 7 9 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF03318_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.2010 -10.8880 -0.1500 C.3 1 UNK 0.0798 2 C1 16.1060 -11.3390 1.0140 C.3 1 UNK 0.0089 3 C2 15.9990 -12.8660 1.1940 C.3 1 UNK -0.0037 4 C3 16.4370 -13.5760 -0.1030 C.3 1 UNK -0.0224 5 C4 15.5230 -13.1280 -1.2630 C.3 1 UNK -0.0037 6 C5 15.6280 -11.6020 -1.4500 C.3 1 UNK 0.0089 7 N 14.8100 -8.6930 0.7780 N.am 1 UNK -0.0878 8 C6 15.2620 -9.3920 -0.2830 C.2 1 UNK 0.2603 9 O 15.6940 -8.8790 -1.3030 O.2 1 UNK -0.2717 10 H 16.3740 -14.6670 0.0250 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 8 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 6 1 9 7 8 am 10 8 9 2 @MOLECULE FDBF03318_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.2010 -10.8880 -0.1500 C.3 1 UNK 0.0780 2 C1 16.1060 -11.3390 1.0140 C.3 1 UNK 0.0091 3 C2 15.9990 -12.8660 1.1940 C.3 1 UNK 0.0005 4 C3 16.4370 -13.5760 -0.1030 C.3 1 UNK 0.0000 5 C4 15.5230 -13.1280 -1.2630 C.3 1 UNK 0.0005 6 C5 15.6280 -11.6020 -1.4500 C.3 1 UNK 0.0091 7 N 14.8100 -8.6930 0.7780 N.am 1 UNK -0.2339 8 C6 15.2620 -9.3920 -0.2830 C.2 1 UNK 0.2375 9 O 15.6940 -8.8790 -1.3030 O.2 1 UNK -0.2736 10 H 14.8180 -7.5930 0.7610 H 1 UNK 0.1728 @BOND 1 1 6 1 2 1 8 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 am 9 7 10 1 10 8 9 2 @MOLECULE FDBF03318_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 16.3490 -15.1050 0.0770 C.3 1 UNK 0.0000 2 C1 16.7930 -15.8160 -1.2160 C.3 1 UNK 0.0000 3 C2 17.2650 -15.5550 1.2320 C.3 1 UNK 0.0000 4 C3 15.2010 -10.8880 -0.1500 C.3 1 UNK 0.0780 5 C4 16.1060 -11.3390 1.0140 C.3 1 UNK 0.0091 6 C5 15.9990 -12.8660 1.1940 C.3 1 UNK 0.0005 7 C6 16.4370 -13.5760 -0.1030 C.3 1 UNK 0.0000 8 C7 15.5230 -13.1280 -1.2630 C.3 1 UNK 0.0005 9 C8 15.6280 -11.6020 -1.4500 C.3 1 UNK 0.0091 10 N 14.8100 -8.6930 0.7780 N.am 1 UNK -0.2339 11 C9 15.2620 -9.3920 -0.2830 C.2 1 UNK 0.2375 12 O 15.6940 -8.8790 -1.3030 O.2 1 UNK -0.2736 13 H 14.8180 -7.5930 0.7610 H 1 UNK 0.1728 @BOND 1 1 2 1 2 1 7 1 3 1 3 1 4 4 9 1 5 4 11 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 10 11 am 12 10 13 1 13 11 12 2 @MOLECULE FDBF03318_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4530 -4.7460 0.6860 C.3 1 UNK 0.0091 2 C1 2.2530 -4.8790 -0.8390 C.3 1 UNK 0.0005 3 C2 1.1510 -5.9170 -1.1310 C.3 1 UNK 0.0000 4 C3 1.5440 -7.2790 -0.5250 C.3 1 UNK 0.0000 5 C4 1.7220 -7.1400 1.0000 C.3 1 UNK 0.0000 6 C5 2.8260 -6.1080 1.3050 C.3 1 UNK 0.0005 7 O 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2736 8 C6 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2380 9 N 5.9190 -3.3550 1.0790 N.am 1 UNK -0.2339 10 C7 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0866 11 H 6.9510 -3.5750 0.7680 H 1 UNK 0.1728 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 10 1 10 8 9 am 11 9 11 1 @MOLECULE FDBF03318_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4530 -4.7460 0.6860 C.3 1 UNK 0.0047 2 C1 2.2530 -4.8790 -0.8390 C.3 1 UNK 0.0002 3 C2 1.1510 -5.9170 -1.1310 C.3 1 UNK 0.0000 4 C3 1.5440 -7.2790 -0.5250 C.3 1 UNK 0.0000 5 C4 1.7220 -7.1400 1.0000 C.3 1 UNK 0.0000 6 C5 2.8260 -6.1080 1.3050 C.3 1 UNK 0.0002 7 O 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2720 8 C6 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2563 9 N 5.9190 -3.3550 1.0790 N.am 1 UNK -0.0881 10 C7 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0578 11 H 3.2560 -2.7180 0.5780 H 1 UNK 0.0409 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 10 1 10 8 9 am 11 10 11 1 @MOLECULE FDBF03319_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2730 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2475 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2834 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0533 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0158 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0211 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0017 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0014 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0931 11 O1 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2733 12 C8 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2423 13 N1 5.9190 -3.3550 1.0790 N.am 1 UNK -0.1955 14 C9 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0964 15 C10 7.2820 -3.6460 0.6690 C.3 1 UNK 0.1998 16 H 9.1300 -0.0660 -0.5810 H 1 UNK 0.0525 @BOND 1 1 2 2 2 2 3 am 3 2 15 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 16 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 14 11 12 2 15 12 14 1 16 12 13 am 17 13 15 1 @MOLECULE FDBF03319_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2729 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2478 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2781 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0934 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0215 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0215 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0018 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0934 11 O1 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2737 12 C8 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2375 13 N1 5.9190 -3.3550 1.0790 N.am 1 UNK -0.1958 14 C9 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0609 15 C10 7.2820 -3.6460 0.6690 C.3 1 UNK 0.1998 16 H 3.2560 -2.7180 0.5780 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 15 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 2 14 12 14 1 15 12 13 am 16 13 15 1 17 14 16 1 @MOLECULE FDBF03319_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2729 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2478 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2781 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0934 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0215 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0215 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0018 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0934 11 O1 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2737 12 C8 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2375 13 N1 5.9190 -3.3550 1.0790 N.am 1 UNK -0.1958 14 C9 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0609 15 C10 7.2820 -3.6460 0.6690 C.3 1 UNK 0.1998 16 H 2.7630 -4.4420 0.7800 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 15 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 2 14 12 14 1 15 12 13 am 16 13 15 1 17 14 16 1 @MOLECULE FDBF03319_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2734 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2415 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2784 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0934 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0215 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0215 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0018 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0934 11 O1 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2733 12 C8 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2420 13 N1 5.9190 -3.3550 1.0790 N.am 1 UNK -0.2021 14 C9 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0964 15 C10 7.2820 -3.6460 0.6690 C.3 1 UNK 0.1500 16 H 7.7600 -4.3900 1.3220 H 1 UNK 0.0639 @BOND 1 1 2 2 2 2 3 am 3 2 15 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 2 14 12 14 1 15 12 13 am 16 13 15 1 17 15 16 1 @MOLECULE FDBF03321_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4530 -4.7460 0.6860 C.3 1 UNK 0.0160 2 C1 2.2530 -4.8790 -0.8390 C.3 1 UNK 0.0014 3 C2 1.1510 -5.9170 -1.1310 C.3 1 UNK 0.0000 4 C3 1.5440 -7.2790 -0.5250 C.3 1 UNK 0.0000 5 C4 1.7220 -7.1400 1.0000 C.3 1 UNK 0.0000 6 C5 2.8260 -6.1080 1.3050 C.3 1 UNK 0.0014 7 N 0.6620 0.2700 0.7760 N.ar 1 UNK -0.2360 8 C6 1.7260 -0.4150 0.3090 C.ar 1 UNK 0.1552 9 C7 2.4720 0.1080 -0.7500 C.ar 1 UNK 0.1226 10 N1 2.1170 1.2880 -1.2990 N.ar 1 UNK -0.2390 11 C8 1.0500 1.9700 -0.8350 C.ar 1 UNK 0.1195 12 C9 0.3050 1.4490 0.2260 C.ar 1 UNK 0.1196 13 O 1.4350 -2.1590 1.8580 O.2 1 UNK -0.2667 14 C10 2.1060 -1.7390 0.9290 C.2 1 UNK 0.2837 15 N2 3.1680 -2.4070 0.4380 N.am 1 UNK -0.2064 16 C11 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0739 17 H 4.5390 -3.9620 0.6660 H 1 UNK 0.0544 @BOND 1 1 2 1 2 1 16 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 8 14 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 2 16 14 15 am 17 15 16 1 18 16 17 1 @MOLECULE FDBF03322_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0446 2 O 11.0680 3.6780 -0.5270 O.2 1 UNK -0.2868 3 C1 9.8770 3.8170 -0.2990 C.2 1 UNK 0.2232 4 C2 9.3850 5.0830 0.2690 C.2 1 UNK 0.2993 5 O1 10.1810 5.9840 0.4830 O.2 1 UNK -0.2652 6 N 8.0690 5.1980 0.5320 N.am 1 UNK -0.2010 7 C3 8.2490 2.9180 -1.9550 C.3 1 UNK 0.0037 8 C4 7.5680 6.4390 1.0930 C.3 1 UNK 0.0958 9 C5 7.6020 6.3530 2.6300 C.3 1 UNK 0.0234 10 C6 6.2740 6.1530 1.8770 C.3 1 UNK 0.0234 11 H 9.4570 1.7270 -0.5770 H 1 UNK 0.0396 @BOND 1 1 7 1 2 1 11 1 3 1 3 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 6 am 8 6 8 1 9 8 10 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF03322_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0696 2 O 11.0680 3.6780 -0.5270 O.2 1 UNK -0.2865 3 C1 9.8770 3.8170 -0.2990 C.2 1 UNK 0.2272 4 C2 9.3850 5.0830 0.2690 C.2 1 UNK 0.2996 5 O1 10.1810 5.9840 0.4830 O.2 1 UNK -0.2652 6 N 8.0690 5.1980 0.5320 N.am 1 UNK -0.2010 7 C3 8.2490 2.9180 -1.9550 C.3 1 UNK -0.0181 8 C4 7.5680 6.4390 1.0930 C.3 1 UNK 0.0958 9 C5 7.6020 6.3530 2.6300 C.3 1 UNK 0.0234 10 C6 6.2740 6.1530 1.8770 C.3 1 UNK 0.0234 11 H 7.3160 3.4830 -1.8120 H 1 UNK 0.0317 @BOND 1 1 7 1 2 1 3 1 3 2 3 2 4 3 4 1 5 4 5 2 6 4 6 am 7 6 8 1 8 7 11 1 9 8 10 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF03325_H_10 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2752 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2217 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2732 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1534 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0288 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0219 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0022 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0938 11 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2716 12 C8 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2594 13 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2040 14 C9 8.2490 2.9180 -1.9550 C.3 1 UNK 0.0252 15 C10 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0593 16 C11 8.9270 2.6900 -0.5900 C.3 1 UNK 0.1153 17 H 6.2500 -3.4260 0.9800 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 15 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 14 11 12 2 15 12 13 am 16 13 16 1 17 14 16 1 18 15 17 1 @MOLECULE FDBF03325_H_11 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2752 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2217 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2732 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1534 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0288 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0219 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0022 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0938 11 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2716 12 C8 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2594 13 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2040 14 C9 8.2490 2.9180 -1.9550 C.3 1 UNK 0.0252 15 C10 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0593 16 C11 8.9270 2.6900 -0.5900 C.3 1 UNK 0.1153 17 H 7.7600 -4.3900 1.3220 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 15 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 14 11 12 2 15 12 13 am 16 13 16 1 17 14 16 1 18 15 17 1 @MOLECULE FDBF03325_H_12 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2748 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2264 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2729 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1534 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0288 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0219 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0022 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0938 11 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2716 12 C8 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2591 13 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2101 14 C9 8.2490 2.9180 -1.9550 C.3 1 UNK 0.0188 15 C10 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0948 16 C11 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0737 17 H 9.6220 3.5150 -0.3770 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 2 15 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 14 11 12 2 15 12 13 am 16 13 16 1 17 14 16 1 18 16 17 1 @MOLECULE FDBF03325_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2793 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2040 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2761 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1532 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0288 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0219 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0022 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0935 11 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2716 12 C8 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2595 13 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2021 14 C9 8.9270 2.6900 -0.5900 C.3 1 UNK 0.1386 15 H 7.4950 -3.3030 0.6510 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 15 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 14 11 12 2 15 12 13 am 16 13 14 1 @MOLECULE FDBF03325_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2649 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.3032 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2657 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1538 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0288 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0220 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0022 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0943 11 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2716 12 C8 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2592 13 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2087 14 C9 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0896 15 H 8.4430 2.8530 -1.5650 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 3 10 1 4 3 4 1 5 4 5 1 6 4 12 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 2 14 12 13 am 15 13 14 1 16 14 15 1 @MOLECULE FDBF03325_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2752 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2217 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2732 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1534 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0288 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0219 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0022 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0938 11 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2716 12 C8 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2595 13 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2021 14 C9 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0593 15 C10 8.9270 2.6900 -0.5900 C.3 1 UNK 0.1386 16 H 6.2500 -3.4260 0.9800 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 14 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 14 11 12 2 15 12 13 am 16 13 15 1 17 14 16 1 @MOLECULE FDBF03325_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2752 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2217 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2732 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1534 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0288 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0219 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0022 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0938 11 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2716 12 C8 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2595 13 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2021 14 C9 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0593 15 C10 8.9270 2.6900 -0.5900 C.3 1 UNK 0.1386 16 H 7.7600 -4.3900 1.3220 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 14 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 14 11 12 2 15 12 13 am 16 13 15 1 17 14 16 1 @MOLECULE FDBF03325_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2748 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2264 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2729 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1534 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0288 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0219 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0022 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0938 11 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2716 12 C8 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2592 13 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2087 14 C9 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0948 15 C10 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0896 16 H 8.4430 2.8530 -1.5650 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 14 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 14 11 12 2 15 12 13 am 16 13 15 1 17 15 16 1 @MOLECULE FDBF03325_H_6 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2793 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2040 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2761 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1532 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0288 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0219 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0022 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0935 11 C8 8.9270 2.6900 -0.5900 C.3 1 UNK 0.1153 12 C9 8.2490 2.9180 -1.9550 C.3 1 UNK 0.0252 13 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2716 14 C10 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2594 15 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2040 16 H 7.4950 -3.3030 0.6510 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 16 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 14 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 14 11 12 1 15 11 15 1 16 13 14 2 17 14 15 am @MOLECULE FDBF03325_H_7 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2649 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.3032 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2657 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1538 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0288 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0220 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0022 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0943 11 C8 8.9270 2.6900 -0.5900 C.3 1 UNK 0.0737 12 C9 8.2490 2.9180 -1.9550 C.3 1 UNK 0.0188 13 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2716 14 C10 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2591 15 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2101 16 H 9.6220 3.5150 -0.3770 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 3 10 1 4 3 4 1 5 4 5 1 6 4 14 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 1 14 11 15 1 15 11 16 1 16 13 14 2 17 14 15 am @MOLECULE FDBF03325_H_8 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2649 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.3032 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2657 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1538 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0288 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0220 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0022 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0943 11 C8 8.9270 2.6900 -0.5900 C.3 1 UNK 0.1107 12 C9 8.2490 2.9180 -1.9550 C.3 1 UNK -0.0029 13 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2716 14 C10 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2594 15 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2044 16 H 7.3160 3.4830 -1.8120 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 3 am 3 3 10 1 4 3 4 1 5 4 5 1 6 4 14 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 1 14 11 15 1 15 12 16 1 16 13 14 2 17 14 15 am @MOLECULE FDBF03325_H_9 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2748 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2264 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2729 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.1534 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0288 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0219 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0022 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0938 11 O1 7.6930 0.2400 -0.6290 O.2 1 UNK -0.2716 12 C8 8.9130 0.2770 -0.5900 C.2 1 UNK 0.2594 13 N1 9.6270 1.4180 -0.5730 N.am 1 UNK -0.2044 14 C9 8.2490 2.9180 -1.9550 C.3 1 UNK -0.0029 15 C10 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0948 16 C11 8.9270 2.6900 -0.5900 C.3 1 UNK 0.1107 17 H 7.3160 3.4830 -1.8120 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 3 am 3 2 15 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 12 1 8 5 6 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 8 1 13 8 9 1 14 11 12 2 15 12 13 am 16 13 16 1 17 14 17 1 18 14 16 1 @MOLECULE FDBF03326_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2715 2 C 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2609 3 N 5.9190 -3.3550 1.0790 N.am 1 UNK -0.2086 4 C1 3.5310 -3.6900 1.0140 C.3 1 UNK 0.1731 5 C2 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0896 6 C3 2.4530 -4.7460 0.6860 C.3 1 UNK 0.0290 7 C4 2.2530 -4.8790 -0.8390 C.3 1 UNK 0.0022 8 C5 1.1510 -5.9170 -1.1310 C.3 1 UNK 0.0001 9 C6 1.5440 -7.2790 -0.5250 C.3 1 UNK 0.0000 10 C7 1.7220 -7.1400 1.0000 C.3 1 UNK 0.0001 11 C8 2.8260 -6.1080 1.3050 C.3 1 UNK 0.0022 12 O1 1.4350 -2.1590 1.8580 O.2 1 UNK -0.2633 13 C9 2.1060 -1.7390 0.9290 C.2 1 UNK 0.3205 14 N1 3.1680 -2.4070 0.4380 N.am 1 UNK -0.1901 15 H 7.8630 -2.7130 0.6220 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 5 1 5 4 14 1 6 4 6 1 7 5 15 1 8 6 7 1 9 6 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 2 15 13 14 am @MOLECULE FDBF03326_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2715 2 C 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2613 3 N 5.9190 -3.3550 1.0790 N.am 1 UNK -0.2021 4 C1 3.5310 -3.6900 1.0140 C.3 1 UNK 0.1724 5 C2 7.2820 -3.6460 0.6690 C.3 1 UNK 0.1386 6 C3 2.4530 -4.7460 0.6860 C.3 1 UNK 0.0290 7 C4 2.2530 -4.8790 -0.8390 C.3 1 UNK 0.0022 8 C5 1.1510 -5.9170 -1.1310 C.3 1 UNK 0.0001 9 C6 1.5440 -7.2790 -0.5250 C.3 1 UNK 0.0000 10 C7 1.7220 -7.1400 1.0000 C.3 1 UNK 0.0001 11 C8 2.8260 -6.1080 1.3050 C.3 1 UNK 0.0022 12 O1 1.4350 -2.1590 1.8580 O.2 1 UNK -0.2777 13 C9 2.1060 -1.7390 0.9290 C.2 1 UNK 0.2199 14 N1 3.1680 -2.4070 0.4380 N.am 1 UNK -0.2011 15 H 1.8290 -0.7750 0.4780 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 5 1 5 4 14 1 6 4 6 1 7 6 7 1 8 6 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 12 13 2 14 13 14 am 15 13 15 1 @MOLECULE FDBF03327_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2649 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.3026 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2776 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0537 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0159 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0211 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0017 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0014 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0935 11 H 9.1300 -0.0660 -0.5810 H 1 UNK 0.0525 @BOND 1 1 2 2 2 2 3 am 3 3 10 1 4 3 4 1 5 4 5 1 6 4 11 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 @MOLECULE FDBF03327_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9440 -1.5460 1.4950 O.2 1 UNK -0.2793 2 C 8.0770 -2.3700 0.6040 C.2 1 UNK 0.2037 3 N 8.9050 -2.1920 -0.4480 N.am 1 UNK -0.2826 4 C1 9.7180 -0.9950 -0.5570 C.3 1 UNK 0.0931 5 C2 10.4390 -1.2460 -1.9000 C.3 1 UNK 0.0215 6 C3 10.3700 -2.7730 -2.0960 C.3 1 UNK 0.0215 7 C4 11.5560 -3.3200 -1.2780 C.3 1 UNK 0.0018 8 C5 12.6070 -2.1900 -1.2330 C.3 1 UNK 0.0001 9 C6 11.9380 -0.9180 -1.7930 C.3 1 UNK 0.0018 10 C7 9.0400 -3.2190 -1.4630 C.3 1 UNK 0.0931 11 H 7.4950 -3.3030 0.6510 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 10 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 10 1 10 6 7 1 11 7 8 1 12 8 9 1 @MOLECULE FDBF03328_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2546 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2211 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2551 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0578 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0506 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0405 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0082 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0005 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0046 12 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1234 13 H 2.7320 -2.1630 0.3920 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 13 1 13 9 10 ar 14 10 11 ar @MOLECULE FDBF03328_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2548 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2272 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2548 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0583 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0583 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0759 13 H -0.7070 2.2740 0.9840 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF03330_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2545 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2229 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2551 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0578 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0506 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0405 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0082 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0005 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0046 12 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1016 13 C9 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0238 14 H 2.7320 -2.1630 0.3920 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 14 1 13 9 10 ar 14 10 11 ar 15 12 13 1 @MOLECULE FDBF03330_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2548 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2286 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2548 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0583 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0583 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0613 13 C9 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0174 14 H -1.5790 1.3970 -0.3500 H 1 UNK 0.0530 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 14 1 15 12 13 1 @MOLECULE FDBF03330_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2551 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2232 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2551 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0584 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0584 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0970 13 C9 -0.7110 2.3820 1.4000 C.3 1 UNK -0.0043 14 H 0.1670 2.9830 1.6810 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 13 14 1 @MOLECULE FDBF03330_H_4 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2548 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2186 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2553 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0578 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0506 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0405 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0082 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0005 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0046 12 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1280 13 C9 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0019 14 C10 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0026 15 C11 -3.6140 -0.4000 0.1630 C.ar 1 UNK -0.0003 16 C12 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0000 17 C13 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0003 18 C14 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0026 19 H 2.7320 -2.1630 0.3920 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 19 1 13 9 10 ar 14 10 11 ar 15 12 13 1 16 13 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF03330_H_5 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2551 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2244 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2551 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0584 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0584 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0834 13 C9 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0078 14 C10 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0030 15 C11 -3.6140 -0.4000 0.1630 C.ar 1 UNK -0.0003 16 C12 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0000 17 C13 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0003 18 C14 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0030 19 H -0.7070 2.2740 0.9840 H 1 UNK 0.0578 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 19 1 16 13 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF03330_H_6 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2554 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2185 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2554 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0584 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0584 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1280 13 C9 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0025 14 C10 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0109 15 C11 -3.6140 -0.4000 0.1630 C.ar 1 UNK -0.0453 16 C12 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0083 17 C13 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0009 18 C14 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0026 19 H -4.0810 -1.0450 0.9210 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 13 18 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 19 1 20 16 17 ar 21 17 18 ar @MOLECULE FDBF03330_H_7 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2554 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2185 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2554 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0584 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0584 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1280 13 C9 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0019 14 C10 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0032 15 C11 -3.6140 -0.4000 0.1630 C.ar 1 UNK -0.0086 16 C12 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0451 17 C13 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0086 18 C14 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0032 19 H -5.0110 -0.9320 -1.4110 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 13 18 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar @MOLECULE FDBF03331_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6990 3.3480 1.8510 S.O2 1 UNK -0.0082 2 O 1.8870 2.5380 1.6460 O.2 1 UNK -0.1729 3 O1 0.5740 4.6520 1.2220 O.2 1 UNK -0.1729 4 C 0.4970 3.5740 3.6020 C.3 1 UNK 0.1760 5 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0237 6 C2 -0.7110 2.3820 1.4000 C.3 1 UNK 0.1509 7 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0248 8 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0045 9 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK -0.0003 10 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0000 11 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0003 12 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0045 13 H 0.2280 1.4640 -0.3430 H 1 UNK 0.0378 @BOND 1 1 3 2 2 1 6 1 3 1 2 2 4 1 4 1 5 5 7 1 6 5 13 1 7 5 6 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03331_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6990 3.3480 1.8510 S.O2 1 UNK -0.0079 2 O 1.8870 2.5380 1.6460 O.2 1 UNK -0.1729 3 O1 0.5740 4.6520 1.2220 O.2 1 UNK -0.1729 4 C 0.4970 3.5740 3.6020 C.3 1 UNK 0.1761 5 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0516 6 C2 -0.7110 2.3820 1.4000 C.3 1 UNK 0.1555 7 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0210 8 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0125 9 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK -0.0454 10 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0083 11 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0009 12 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0043 13 H -4.0810 -1.0450 0.9210 H 1 UNK 0.0630 @BOND 1 1 3 2 2 1 6 1 3 1 2 2 4 1 4 1 5 5 7 1 6 5 6 1 7 7 12 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 13 1 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03331_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6990 3.3480 1.8510 S.O2 1 UNK -0.0079 2 O 1.8870 2.5380 1.6460 O.2 1 UNK -0.1729 3 O1 0.5740 4.6520 1.2220 O.2 1 UNK -0.1729 4 C 0.4970 3.5740 3.6020 C.3 1 UNK 0.1761 5 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0516 6 C2 -0.7110 2.3820 1.4000 C.3 1 UNK 0.1555 7 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0205 8 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0048 9 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK -0.0087 10 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0451 11 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0087 12 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0048 13 H -5.0110 -0.9320 -1.4110 H 1 UNK 0.0630 @BOND 1 1 3 2 2 1 6 1 3 1 2 2 4 1 4 1 5 5 7 1 6 5 6 1 7 7 12 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 13 1 13 11 12 ar @MOLECULE FDBF03332_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.2055 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK 0.0512 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4755 4 C2 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0003 5 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0234 6 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0323 7 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1382 8 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0369 9 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0028 10 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0044 11 H 0.2280 1.4640 -0.3430 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 2 1 3 3 7 1 4 4 5 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03332_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.2055 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK 0.0512 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4755 4 C2 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0003 5 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0234 6 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0323 7 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1382 8 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0369 9 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0028 10 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0044 11 H -0.7070 2.2740 0.9840 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 2 1 3 3 7 1 4 4 5 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03332_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.2055 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK 0.0512 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4761 4 C2 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0311 5 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0189 6 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0320 7 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1304 8 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0110 9 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0057 10 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0047 11 H -5.0110 -0.9320 -1.4110 H 1 UNK 0.0660 @BOND 1 1 3 1 2 1 2 1 3 3 7 1 4 4 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar @MOLECULE FDBF03332_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0810 -0.0530 0.3710 C.3 1 UNK 0.0211 2 C1 -0.3680 -1.1830 -0.0510 C.ar 1 UNK 0.0369 3 C2 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1382 4 C3 -0.0070 1.1730 0.3450 C.ar 1 UNK 0.0326 5 C4 -1.3130 1.4420 -0.0650 C.ar 1 UNK -0.0188 6 C5 -2.1460 0.3990 -0.4680 C.ar 1 UNK -0.0041 7 C6 -1.6730 -0.9140 -0.4610 C.ar 1 UNK 0.0028 8 C7 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0311 9 C8 2.7280 0.6190 0.5430 C.3 1 UNK 0.2009 10 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.4758 11 H 4.8660 0.6960 0.1910 H 1 UNK 0.0350 @BOND 1 1 11 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 5 6 ar 9 5 8 1 10 6 7 ar 11 9 10 1 @MOLECULE FDBF03332_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0810 -0.0530 0.3710 C.3 1 UNK 0.0512 2 C1 -0.3680 -1.1830 -0.0510 C.ar 1 UNK 0.0363 3 C2 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1382 4 C3 -0.0070 1.1730 0.3450 C.ar 1 UNK 0.0320 5 C4 -1.3130 1.4420 -0.0650 C.ar 1 UNK -0.0266 6 C5 -2.1460 0.3990 -0.4680 C.ar 1 UNK -0.0488 7 C6 -1.6730 -0.9140 -0.4610 C.ar 1 UNK -0.0055 8 C7 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0305 9 C8 2.7280 0.6190 0.5430 C.3 1 UNK 0.2055 10 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.4755 11 H -3.1780 0.5970 -0.7930 H 1 UNK 0.0627 @BOND 1 1 9 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 5 8 1 9 6 11 1 10 6 7 ar 11 9 10 1 @MOLECULE FDBF03333_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5029 2 O1 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4684 3 C -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2526 4 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0311 5 C2 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0186 6 C3 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0355 7 C4 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1674 8 C5 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1721 9 C6 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0397 10 C7 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0009 11 H -3.5660 -1.9880 1.5420 H 1 UNK 0.2923 @BOND 1 1 7 1 2 1 11 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03333_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2833 2 O1 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4682 3 C -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2526 4 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0003 5 C2 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0231 6 C3 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0406 7 C4 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.2290 8 C5 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1773 9 C6 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0399 10 C7 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0013 11 H 0.2280 1.4640 -0.3430 H 1 UNK 0.0361 @BOND 1 1 7 1 2 2 3 1 3 2 8 1 4 4 5 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03333_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2833 2 O1 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4682 3 C -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2526 4 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0003 5 C2 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0231 6 C3 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0406 7 C4 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.2290 8 C5 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1773 9 C6 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0399 10 C7 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0013 11 H -0.7070 2.2740 0.9840 H 1 UNK 0.0361 @BOND 1 1 7 1 2 2 3 1 3 2 8 1 4 4 5 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03333_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9080 -0.9560 0.4550 C.ar 1 UNK -0.0186 2 C1 2.2550 0.2850 0.9930 C.ar 1 UNK 0.0355 3 C2 1.5230 1.4310 0.6630 C.ar 1 UNK 0.1674 4 C3 0.4240 1.3270 -0.1950 C.ar 1 UNK 0.1721 5 C4 0.0640 0.0780 -0.7130 C.ar 1 UNK 0.0397 6 C5 0.8010 -1.0630 -0.3900 C.ar 1 UNK -0.0009 7 O -0.3010 2.4750 -0.5220 O.3 1 UNK -0.4684 8 C6 -1.4090 2.2670 -1.4070 C.3 1 UNK 0.2526 9 C7 2.7400 -2.1870 0.7910 C.3 1 UNK 0.0311 10 O1 1.8770 2.6800 1.1800 O.3 1 UNK -0.5029 11 H 2.7960 2.7110 1.7830 H 1 UNK 0.2923 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 4 7 1 9 5 6 ar 10 7 8 1 11 10 11 1 @MOLECULE FDBF03334_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2548 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2185 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2553 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0578 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0506 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0405 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0082 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0005 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0046 12 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2866 13 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1281 14 C9 -1.9120 1.1710 -0.4520 C.ar 1 UNK 0.0013 15 C10 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0394 16 C11 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1955 17 C12 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0420 18 C13 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0030 19 C14 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0024 20 H 2.7320 -2.1630 0.3920 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 20 1 13 9 10 ar 14 10 11 ar 15 12 16 1 16 13 14 1 17 14 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar @MOLECULE FDBF03334_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2554 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2185 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2554 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0584 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0584 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5055 13 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1281 14 C9 -1.9120 1.1710 -0.4520 C.ar 1 UNK 0.0011 15 C10 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0340 16 C11 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1334 17 C12 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0366 18 C13 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0028 19 C14 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0024 20 H -3.5660 -1.9880 1.5420 H 1 UNK 0.2922 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 16 1 15 12 20 1 16 13 14 1 17 14 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar @MOLECULE FDBF03334_H_3 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2551 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2244 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2551 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0584 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0584 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2866 13 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0835 14 C9 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0046 15 C10 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0391 16 C11 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1955 17 C12 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0420 18 C13 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0030 19 C14 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0028 20 H -0.7070 2.2740 0.9840 H 1 UNK 0.0578 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 16 1 15 13 14 1 16 13 20 1 17 14 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar @MOLECULE FDBF03334_H_4 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2554 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2185 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2554 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0584 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0584 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2872 13 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1281 14 C9 -1.9120 1.1710 -0.4520 C.ar 1 UNK 0.0012 15 C10 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0388 16 C11 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1877 17 C12 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0060 18 C13 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0055 19 C14 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0030 20 H -5.0110 -0.9320 -1.4110 H 1 UNK 0.0662 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 16 1 15 13 14 1 16 14 19 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 20 1 22 18 19 ar @MOLECULE FDBF03335_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5055 2 C -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0265 3 C1 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0050 4 C2 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0192 5 C3 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0324 6 C4 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1334 7 C5 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0366 8 C6 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0028 9 C7 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0041 10 H -3.5660 -1.9880 1.5420 H 1 UNK 0.2922 @BOND 1 1 6 1 2 1 10 1 3 2 4 1 4 2 3 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF03335_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2866 2 C -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0002 3 C1 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0001 4 C2 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0233 5 C3 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0375 6 C4 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1954 7 C5 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0420 8 C6 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0029 9 C7 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0044 10 H 0.2280 1.4640 -0.3430 H 1 UNK 0.0361 @BOND 1 1 6 1 2 2 4 1 3 2 10 1 4 2 3 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF03335_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2866 2 C -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0219 3 C1 -0.7110 2.3820 1.4000 C.3 1 UNK -0.0217 4 C2 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0193 5 C3 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0378 6 C4 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1954 7 C5 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0420 8 C6 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0030 9 C7 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0041 10 H 0.1670 2.9830 1.6810 H 1 UNK 0.0316 @BOND 1 1 6 1 2 2 4 1 3 2 3 1 4 3 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF03335_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2872 2 C -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0265 3 C1 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0050 4 C2 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0190 5 C3 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0371 6 C4 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1876 7 C5 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0060 8 C6 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0055 9 C7 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0047 10 H -5.0110 -0.9320 -1.4110 H 1 UNK 0.0662 @BOND 1 1 6 1 2 2 4 1 3 2 3 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 10 1 10 8 9 ar @MOLECULE FDBF03335_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9080 -0.9560 0.4550 C.ar 1 UNK -0.0190 2 C1 2.2550 0.2850 0.9930 C.ar 1 UNK 0.0371 3 C2 1.5230 1.4310 0.6630 C.ar 1 UNK 0.1876 4 C3 0.4240 1.3270 -0.1950 C.ar 1 UNK -0.0060 5 C4 0.0640 0.0780 -0.7130 C.ar 1 UNK -0.0055 6 C5 0.8010 -1.0630 -0.3900 C.ar 1 UNK -0.0047 7 O 1.8770 2.6800 1.1800 O.3 1 UNK -0.2872 8 C6 2.7400 -2.1870 0.7910 C.3 1 UNK 0.0265 9 C7 3.9830 -2.2090 -0.1190 C.3 1 UNK 0.0050 10 H -0.1470 2.2320 -0.4530 H 1 UNK 0.0662 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 4 10 1 9 5 6 ar 10 8 9 1 @MOLECULE FDBF03335_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9080 -0.9560 0.4550 C.ar 1 UNK -0.0192 2 C1 2.2550 0.2850 0.9930 C.ar 1 UNK 0.0324 3 C2 1.5230 1.4310 0.6630 C.ar 1 UNK 0.1334 4 C3 0.4240 1.3270 -0.1950 C.ar 1 UNK 0.0366 5 C4 0.0640 0.0780 -0.7130 C.ar 1 UNK 0.0028 6 C5 0.8010 -1.0630 -0.3900 C.ar 1 UNK -0.0041 7 O 1.8770 2.6800 1.1800 O.3 1 UNK -0.5055 8 C6 2.7400 -2.1870 0.7910 C.3 1 UNK 0.0265 9 C7 3.9830 -2.2090 -0.1190 C.3 1 UNK 0.0050 10 H 2.7960 2.7110 1.7830 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 7 10 1 10 8 9 1 @MOLECULE FDBF03336_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2548 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2186 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2553 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0578 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0506 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0405 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0082 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0005 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0046 12 O2 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4714 13 C8 -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2525 14 C9 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1280 15 C10 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0017 16 C11 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0005 17 C12 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.0366 18 C13 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1387 19 C14 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0366 20 C15 -2.4090 1.2460 -1.7410 C.ar 1 UNK 0.0005 21 H 2.7320 -2.1630 0.3920 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 14 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 21 1 13 9 10 ar 14 10 11 ar 15 12 13 1 16 12 18 1 17 14 15 1 18 15 20 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar @MOLECULE FDBF03336_H_2 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2551 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2244 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2551 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0584 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0584 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 O2 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4714 13 C8 -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2525 14 C9 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0834 15 C10 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0076 16 C11 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0001 17 C12 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.0366 18 C13 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1387 19 C14 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0366 20 C15 -2.4090 1.2460 -1.7410 C.ar 1 UNK 0.0001 21 H -0.7070 2.2740 0.9840 H 1 UNK 0.0578 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 14 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 18 1 16 14 15 1 17 14 21 1 18 15 20 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar @MOLECULE FDBF03336_H_3 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2554 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2185 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2554 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0584 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0584 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 O2 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4720 13 C8 -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2524 14 C9 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1280 15 C10 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0023 16 C11 -2.4950 0.3600 0.5060 C.ar 1 UNK -0.0080 17 C12 -3.6140 -0.4000 0.1630 C.ar 1 UNK -0.0112 18 C13 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1309 19 C14 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0360 20 C15 -2.4090 1.2460 -1.7410 C.ar 1 UNK 0.0005 21 H -4.0810 -1.0450 0.9210 H 1 UNK 0.0660 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 14 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 15 12 18 1 16 14 15 1 17 15 20 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 21 1 22 18 19 ar 23 19 20 ar @MOLECULE FDBF03337_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6990 3.3480 1.8510 S.O2 1 UNK -0.0079 2 O 1.8870 2.5380 1.6460 O.2 1 UNK -0.1729 3 O1 0.5740 4.6520 1.2220 O.2 1 UNK -0.1729 4 C 0.4970 3.5740 3.6020 C.3 1 UNK 0.1761 5 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5055 6 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0517 7 C2 -0.7110 2.3820 1.4000 C.3 1 UNK 0.1555 8 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0174 9 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0324 10 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1334 11 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0366 12 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0028 13 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0040 14 H -3.5660 -1.9880 1.5420 H 1 UNK 0.2922 @BOND 1 1 3 2 2 1 7 1 3 1 2 2 4 1 4 1 5 5 10 1 6 5 14 1 7 6 8 1 8 6 7 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF03337_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6990 3.3480 1.8510 S.O2 1 UNK -0.0082 2 O 1.8870 2.5380 1.6460 O.2 1 UNK -0.1729 3 O1 0.5740 4.6520 1.2220 O.2 1 UNK -0.1729 4 C 0.4970 3.5740 3.6020 C.3 1 UNK 0.1760 5 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2866 6 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0238 7 C2 -0.7110 2.3820 1.4000 C.3 1 UNK 0.1509 8 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0216 9 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0375 10 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1954 11 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0420 12 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0029 13 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0043 14 H 0.2280 1.4640 -0.3430 H 1 UNK 0.0378 @BOND 1 1 3 2 2 1 7 1 3 1 2 2 4 1 4 1 5 5 10 1 6 6 8 1 7 6 14 1 8 6 7 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF03337_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6990 3.3480 1.8510 S.O2 1 UNK -0.0079 2 O 1.8870 2.5380 1.6460 O.2 1 UNK -0.1729 3 O1 0.5740 4.6520 1.2220 O.2 1 UNK -0.1729 4 C 0.4970 3.5740 3.6020 C.3 1 UNK 0.1761 5 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2872 6 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0518 7 C2 -0.7110 2.3820 1.4000 C.3 1 UNK 0.1555 8 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0173 9 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0372 10 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1876 11 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0060 12 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0055 13 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0046 14 H -5.0110 -0.9320 -1.4110 H 1 UNK 0.0662 @BOND 1 1 3 2 2 1 7 1 3 1 2 2 4 1 4 1 5 5 10 1 6 6 8 1 7 6 7 1 8 8 13 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 14 1 14 12 13 ar @MOLECULE FDBF03338_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.2057 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK 0.0512 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4724 4 O1 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4684 5 C2 -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2526 6 C3 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0003 7 C4 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0232 8 C5 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0355 9 C6 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1719 10 C7 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1724 11 C8 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0397 12 C9 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0013 13 H 0.2280 1.4640 -0.3430 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 2 1 3 3 9 1 4 4 5 1 5 4 10 1 6 6 7 1 7 6 13 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03338_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.2057 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK 0.0512 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4724 4 O1 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4684 5 C2 -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2526 6 C3 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0003 7 C4 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0232 8 C5 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0355 9 C6 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1719 10 C7 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1724 11 C8 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0397 12 C9 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0013 13 H -0.7070 2.2740 0.9840 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 2 1 3 3 9 1 4 4 5 1 5 4 10 1 6 6 7 1 7 6 13 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03338_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3010 2.4750 -0.5220 O.3 1 UNK -0.4684 2 C -1.4090 2.2670 -1.4070 C.3 1 UNK 0.2526 3 O1 1.8770 2.6800 1.1800 O.3 1 UNK -0.4728 4 C1 1.9080 -0.9560 0.4550 C.ar 1 UNK -0.0186 5 C2 2.2550 0.2850 0.9930 C.ar 1 UNK 0.0358 6 C3 1.5230 1.4310 0.6630 C.ar 1 UNK 0.1719 7 C4 0.4240 1.3270 -0.1950 C.ar 1 UNK 0.1724 8 C5 0.0640 0.0780 -0.7130 C.ar 1 UNK 0.0397 9 C6 0.8010 -1.0630 -0.3900 C.ar 1 UNK -0.0009 10 C7 2.7400 -2.1870 0.7910 C.3 1 UNK 0.0311 11 C8 4.3190 2.4450 1.0980 C.3 1 UNK 0.0211 12 C9 3.0760 2.7210 1.9670 C.3 1 UNK 0.2010 13 H 4.3730 3.1750 0.2770 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 7 1 3 3 6 1 4 3 12 1 5 4 9 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 11 13 1 13 11 12 1 @MOLECULE FDBF03339_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.2055 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK 0.0512 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4755 4 C2 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0002 5 C3 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0001 6 C4 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0234 7 C5 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0323 8 C6 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1382 9 C7 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0369 10 C8 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0028 11 C9 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0044 12 H 0.2280 1.4640 -0.3430 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 2 1 3 3 8 1 4 4 6 1 5 4 12 1 6 4 5 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03339_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.2055 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK 0.0512 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4755 4 C2 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0219 5 C3 -0.7110 2.3820 1.4000 C.3 1 UNK -0.0217 6 C4 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0195 7 C5 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0326 8 C6 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1382 9 C7 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0369 10 C8 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0028 11 C9 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0041 12 H 0.1670 2.9830 1.6810 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 2 1 3 3 8 1 4 4 6 1 5 4 5 1 6 5 12 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03339_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3800 -2.2230 1.6730 C.3 1 UNK 0.2055 2 C1 -4.2610 -3.3860 2.0750 C.3 1 UNK 0.0512 3 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.4761 4 C2 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0265 5 C3 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0050 6 C4 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0192 7 C5 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0320 8 C6 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1304 9 C7 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0110 10 C8 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0057 11 C9 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0047 12 H -5.0110 -0.9320 -1.4110 H 1 UNK 0.0660 @BOND 1 1 3 1 2 1 2 1 3 3 8 1 4 4 6 1 5 4 5 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar @MOLECULE FDBF03339_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8770 2.6800 1.1800 O.3 1 UNK -0.4758 2 C 3.9830 -2.2090 -0.1190 C.3 1 UNK 0.0050 3 C1 1.9080 -0.9560 0.4550 C.ar 1 UNK -0.0192 4 C2 2.2550 0.2850 0.9930 C.ar 1 UNK 0.0326 5 C3 1.5230 1.4310 0.6630 C.ar 1 UNK 0.1382 6 C4 0.4240 1.3270 -0.1950 C.ar 1 UNK 0.0369 7 C5 0.0640 0.0780 -0.7130 C.ar 1 UNK 0.0028 8 C6 0.8010 -1.0630 -0.3900 C.ar 1 UNK -0.0041 9 C7 2.7400 -2.1870 0.7910 C.3 1 UNK 0.0265 10 C8 4.3190 2.4450 1.0980 C.3 1 UNK 0.0211 11 C9 3.0760 2.7210 1.9670 C.3 1 UNK 0.2009 12 H 4.3730 3.1750 0.2770 H 1 UNK 0.0350 @BOND 1 1 5 1 2 1 11 1 3 2 9 1 4 3 8 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 10 12 1 12 10 11 1 @MOLECULE FDBF03340_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5029 2 O1 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4684 3 C -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2526 4 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0265 5 C2 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0050 6 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0190 7 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0355 8 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1674 9 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1721 10 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0397 11 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0010 12 H -3.5660 -1.9880 1.5420 H 1 UNK 0.2923 @BOND 1 1 8 1 2 1 12 1 3 2 3 1 4 2 9 1 5 4 6 1 6 4 5 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03340_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2833 2 O1 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4682 3 C -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2526 4 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0002 5 C2 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0001 6 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0231 7 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0406 8 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.2290 9 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1773 10 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0399 11 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0013 12 H 0.2280 1.4640 -0.3430 H 1 UNK 0.0361 @BOND 1 1 8 1 2 2 3 1 3 2 9 1 4 4 6 1 5 4 12 1 6 4 5 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03340_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2833 2 O1 -5.2210 -1.0750 -1.4780 O.3 1 UNK -0.4682 3 C -4.9830 -2.3840 -1.9910 C.3 1 UNK 0.2526 4 C1 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.0219 5 C2 -0.7110 2.3820 1.4000 C.3 1 UNK -0.0217 6 C3 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0191 7 C4 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0409 8 C5 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.2290 9 C6 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.1773 10 C7 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0399 11 C8 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0010 12 H 0.1670 2.9830 1.6810 H 1 UNK 0.0316 @BOND 1 1 8 1 2 2 3 1 3 2 9 1 4 4 6 1 5 4 5 1 6 5 12 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03340_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3010 2.4750 -0.5220 O.3 1 UNK -0.4684 2 C -1.4090 2.2670 -1.4070 C.3 1 UNK 0.2526 3 O1 1.8770 2.6800 1.1800 O.3 1 UNK -0.5029 4 C1 3.9830 -2.2090 -0.1190 C.3 1 UNK 0.0050 5 C2 1.9080 -0.9560 0.4550 C.ar 1 UNK -0.0190 6 C3 2.2550 0.2850 0.9930 C.ar 1 UNK 0.0355 7 C4 1.5230 1.4310 0.6630 C.ar 1 UNK 0.1674 8 C5 0.4240 1.3270 -0.1950 C.ar 1 UNK 0.1721 9 C6 0.0640 0.0780 -0.7130 C.ar 1 UNK 0.0397 10 C7 0.8010 -1.0630 -0.3900 C.ar 1 UNK -0.0010 11 C8 2.7400 -2.1870 0.7910 C.3 1 UNK 0.0265 12 H 2.7960 2.7110 1.7830 H 1 UNK 0.2923 @BOND 1 1 2 1 2 1 8 1 3 3 7 1 4 3 12 1 5 4 11 1 6 5 10 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03341_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2547 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2206 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2553 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0578 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0506 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK -0.0405 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK -0.0082 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK -0.0005 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0046 12 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2866 13 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1055 14 C9 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0269 15 C10 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0007 16 C11 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0394 17 C12 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1955 18 C13 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0420 19 C14 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0030 20 C15 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0025 21 H 2.7320 -2.1630 0.3920 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 21 1 13 9 10 ar 14 10 11 ar 15 12 17 1 16 13 15 1 17 13 14 1 18 15 20 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar @MOLECULE FDBF03341_H_2 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2553 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2205 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2553 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0584 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0584 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.5055 13 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1055 14 C9 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0269 15 C10 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0008 16 C11 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0340 17 C12 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1334 18 C13 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0366 19 C14 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0028 20 C15 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0025 21 H -3.5660 -1.9880 1.5420 H 1 UNK 0.2922 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 17 1 15 12 21 1 16 13 15 1 17 13 14 1 18 15 20 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar @MOLECULE FDBF03341_H_3 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2553 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2209 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2553 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0584 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0584 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2866 13 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1012 14 C9 -0.7110 2.3820 1.4000 C.3 1 UNK -0.0014 15 C10 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0010 16 C11 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0394 17 C12 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1955 18 C13 -4.1300 -0.3370 -1.1310 C.ar 1 UNK 0.0420 19 C14 -3.5270 0.4860 -2.0830 C.ar 1 UNK 0.0030 20 C15 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0025 21 H 0.1670 2.9830 1.6810 H 1 UNK 0.0333 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 17 1 15 13 15 1 16 13 14 1 17 14 21 1 18 15 20 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar @MOLECULE FDBF03341_H_4 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3140 -0.6080 0.9390 O.2 1 UNK -0.2695 2 C 0.8900 0.0830 0.1190 C.2 1 UNK 0.2553 3 N 0.5220 1.2950 -0.4270 N.am 1 UNK -0.2205 4 C1 1.4430 1.7660 -1.3390 C.2 1 UNK 0.2553 5 O1 1.4370 2.7830 -2.0070 O.2 1 UNK -0.2695 6 C2 2.5100 0.7660 -1.3750 C.ar 1 UNK 0.0584 7 C3 2.1750 -0.2520 -0.4940 C.ar 1 UNK 0.0584 8 C4 2.9890 -1.3500 -0.3040 C.ar 1 UNK 0.0047 9 C5 4.1750 -1.3990 -1.0420 C.ar 1 UNK 0.0001 10 C6 4.5150 -0.3650 -1.9380 C.ar 1 UNK 0.0001 11 C7 3.6750 0.7380 -2.1140 C.ar 1 UNK 0.0047 12 O2 -4.1930 -1.1990 1.1020 O.3 1 UNK -0.2872 13 C8 -0.6980 1.9960 -0.0800 C.3 1 UNK 0.1055 14 C9 -0.7110 2.3820 1.4000 C.3 1 UNK 0.0269 15 C10 -1.9120 1.1710 -0.4520 C.ar 1 UNK -0.0007 16 C11 -2.4950 0.3600 0.5060 C.ar 1 UNK 0.0387 17 C12 -3.6140 -0.4000 0.1630 C.ar 1 UNK 0.1877 18 C13 -4.1300 -0.3370 -1.1310 C.ar 1 UNK -0.0060 19 C14 -3.5270 0.4860 -2.0830 C.ar 1 UNK -0.0055 20 C15 -2.4090 1.2460 -1.7410 C.ar 1 UNK -0.0031 21 H -5.0110 -0.9320 -1.4110 H 1 UNK 0.0662 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 17 1 15 13 15 1 16 13 14 1 17 15 20 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 18 21 1 23 19 20 ar @MOLECULE FDBF03342_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8290 0.9160 0.4570 C.3 1 UNK 0.0969 2 C1 -2.5620 1.1780 -0.8630 C.3 1 UNK 0.0217 3 C2 -3.2930 -0.0600 -1.3810 C.3 1 UNK 0.0018 4 C3 -4.2300 -0.6440 -0.3280 C.3 1 UNK 0.0001 5 C4 -3.4990 -0.9330 0.9800 C.3 1 UNK 0.0018 6 C5 -2.7680 0.3040 1.5020 C.3 1 UNK 0.0217 7 O 0.7530 1.8290 -0.2060 O.2 1 UNK -0.2510 8 C6 0.5780 0.6130 -0.0780 C.2 1 UNK 0.3200 9 N -0.6670 0.0800 0.2490 N.am 1 UNK -0.1904 10 N1 1.6090 -0.3240 -0.2460 N.am 1 UNK -0.2858 11 C7 2.9640 0.0910 -0.5880 C.3 1 UNK 0.1122 12 H 1.4070 -1.3980 -0.1180 H 1 UNK 0.1511 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 10 am 10 8 9 am 11 10 11 1 12 10 12 1 @MOLECULE FDBF03342_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8290 0.9160 0.4570 C.3 1 UNK 0.0969 2 C1 -2.5620 1.1780 -0.8630 C.3 1 UNK 0.0217 3 C2 -3.2930 -0.0600 -1.3810 C.3 1 UNK 0.0018 4 C3 -4.2300 -0.6440 -0.3280 C.3 1 UNK 0.0001 5 C4 -3.4990 -0.9330 0.9800 C.3 1 UNK 0.0018 6 C5 -2.7680 0.3040 1.5020 C.3 1 UNK 0.0217 7 O 0.7530 1.8290 -0.2060 O.2 1 UNK -0.2492 8 C6 0.5780 0.6130 -0.0780 C.2 1 UNK 0.3389 9 N -0.6670 0.0800 0.2490 N.am 1 UNK -0.1890 10 N1 1.6090 -0.3240 -0.2460 N.am 1 UNK -0.1918 11 C7 2.9640 0.0910 -0.5880 C.3 1 UNK 0.0913 12 H 3.5830 0.2830 0.3010 H 1 UNK 0.0559 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 10 am 10 8 9 am 11 10 11 1 12 11 12 1 @MOLECULE FDBF03342_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.1050 2.3880 -0.1750 N.am 1 UNK -0.1902 2 C -6.3320 2.2120 0.3560 C.2 1 UNK 0.3233 3 N1 -6.5360 2.6120 1.6300 N.am 1 UNK -0.2594 4 C1 -7.8480 2.4340 2.2250 C.3 1 UNK 0.1166 5 C2 -5.4370 3.2090 2.3680 C.3 1 UNK 0.1166 6 O -7.2330 1.7040 -0.2950 O.2 1 UNK -0.2508 7 C3 -4.8190 0.4170 -1.6220 C.3 1 UNK 0.0214 8 C4 -4.8460 1.9580 -1.5390 C.3 1 UNK 0.0969 9 C5 -3.4940 2.5280 -2.0130 C.3 1 UNK 0.0214 10 C6 -2.3510 1.9700 -1.1410 C.3 1 UNK -0.0025 11 C7 -2.3290 0.4300 -1.2300 C.3 1 UNK -0.0223 12 C8 -3.6780 -0.1390 -0.7480 C.3 1 UNK -0.0025 13 H -1.5210 0.0320 -0.5990 H 1 UNK 0.0316 @BOND 1 1 8 1 2 1 2 am 3 2 6 2 4 2 3 am 5 3 4 1 6 3 5 1 7 7 8 1 8 7 12 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 @MOLECULE FDBF03344_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.1050 2.3880 -0.1750 N.am 1 UNK -0.1902 2 C -6.3320 2.2120 0.3560 C.2 1 UNK 0.3233 3 N1 -6.5360 2.6120 1.6300 N.am 1 UNK -0.2594 4 C1 -7.8480 2.4340 2.2250 C.3 1 UNK 0.1166 5 C2 -5.4370 3.2090 2.3680 C.3 1 UNK 0.1166 6 O -7.2330 1.7040 -0.2950 O.2 1 UNK -0.2508 7 C3 -1.1980 -0.1280 -0.3460 C.3 1 UNK -0.0264 8 C4 -4.8190 0.4170 -1.6220 C.3 1 UNK 0.0217 9 C5 -4.8460 1.9580 -1.5390 C.3 1 UNK 0.0969 10 C6 -3.4940 2.5280 -2.0130 C.3 1 UNK 0.0217 11 C7 -2.3510 1.9700 -1.1410 C.3 1 UNK 0.0014 12 C8 -2.3290 0.4300 -1.2300 C.3 1 UNK -0.0041 13 C9 -3.6780 -0.1390 -0.7480 C.3 1 UNK 0.0014 14 H -0.2210 0.1850 -0.7460 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 2 am 3 2 6 2 4 2 3 am 5 3 4 1 6 3 5 1 7 7 12 1 8 7 14 1 9 8 9 1 10 8 13 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 @MOLECULE FDBF03344_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.1050 2.3880 -0.1750 N.am 1 UNK -0.1902 2 C -6.3320 2.2120 0.3560 C.2 1 UNK 0.3233 3 N1 -6.5360 2.6120 1.6300 N.am 1 UNK -0.2594 4 C1 -7.8480 2.4340 2.2250 C.3 1 UNK 0.1166 5 C2 -5.4370 3.2090 2.3680 C.3 1 UNK 0.1166 6 O -7.2330 1.7040 -0.2950 O.2 1 UNK -0.2508 7 C3 0.1700 0.3100 -0.9060 C.3 1 UNK -0.0264 8 C4 -1.1980 -0.1280 -0.3460 C.3 1 UNK -0.0045 9 C5 -4.8190 0.4170 -1.6220 C.3 1 UNK 0.0217 10 C6 -4.8460 1.9580 -1.5390 C.3 1 UNK 0.0969 11 C7 -3.4940 2.5280 -2.0130 C.3 1 UNK 0.0217 12 C8 -2.3510 1.9700 -1.1410 C.3 1 UNK 0.0018 13 C9 -2.3290 0.4300 -1.2300 C.3 1 UNK -0.0002 14 C10 -3.6780 -0.1390 -0.7480 C.3 1 UNK 0.0018 15 H 0.9740 -0.0410 -0.2420 H 1 UNK 0.0313 @BOND 1 1 10 1 2 1 2 am 3 2 6 2 4 2 3 am 5 3 4 1 6 3 5 1 7 7 8 1 8 7 15 1 9 8 13 1 10 9 10 1 11 9 14 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 @MOLECULE FDBF03347_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.2210 2.5000 -0.7070 O.2 1 UNK -0.2504 2 C -7.5310 1.4440 -0.1700 C.2 1 UNK 0.3273 3 N -6.6690 0.5200 0.4520 N.am 1 UNK -0.2611 4 C1 -7.3980 -0.6460 0.9200 C.3 1 UNK 0.1391 5 C2 -8.8600 -0.3090 0.6730 C.2 1 UNK 0.0856 6 N1 -8.8320 0.9280 -0.0650 N.am 1 UNK -0.1638 7 C3 -5.2390 0.6270 0.5570 C.3 1 UNK 0.0694 8 H -4.7390 0.1260 -0.2850 H 1 UNK 0.0539 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 2 8 7 8 1 @MOLECULE FDBF03347_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.2210 2.5000 -0.7070 O.2 1 UNK -0.2506 2 C -7.5310 1.4440 -0.1700 C.2 1 UNK 0.3243 3 N -6.6690 0.5200 0.4520 N.am 1 UNK -0.2820 4 C1 -7.3980 -0.6460 0.9200 C.3 1 UNK 0.1356 5 C2 -8.8600 -0.3090 0.6730 C.2 1 UNK 0.0853 6 N1 -8.8320 0.9280 -0.0650 N.am 1 UNK -0.1640 7 H -5.5750 0.6020 0.5320 H 1 UNK 0.1514 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 2 @MOLECULE FDBF03348_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.2210 2.5000 -0.7070 O.2 1 UNK -0.2504 2 C -7.5310 1.4440 -0.1700 C.2 1 UNK 0.3275 3 N -6.6690 0.5200 0.4520 N.am 1 UNK -0.2574 4 C1 -7.3980 -0.6460 0.9200 C.3 1 UNK 0.1394 5 C2 -8.8600 -0.3090 0.6730 C.2 1 UNK 0.0856 6 N1 -8.8320 0.9280 -0.0650 N.am 1 UNK -0.1638 7 C3 -5.2390 0.6270 0.5570 C.3 1 UNK 0.0909 8 C4 -4.5480 -0.0660 -0.6080 C.3 1 UNK -0.0047 9 H -3.4560 0.0440 -0.5240 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 2 8 7 8 1 9 8 9 1 @MOLECULE FDBF03349_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0960 0.0800 -0.4970 N.3 1 UNK -0.2713 2 C -2.6200 -0.4810 0.7750 C.3 1 UNK 0.0718 3 C1 -1.1110 -0.2830 0.9350 C.3 1 UNK 0.0132 4 C2 -0.3400 -0.8930 -0.2470 C.3 1 UNK -0.0197 5 C3 -0.9110 -0.3610 -1.5710 C.3 1 UNK 0.0132 6 C4 -2.4280 -0.5550 -1.6400 C.3 1 UNK 0.0718 7 O -7.2210 2.5000 -0.7070 O.2 1 UNK -0.2504 8 C5 -7.5310 1.4440 -0.1700 C.2 1 UNK 0.3276 9 N1 -6.6690 0.5200 0.4520 N.am 1 UNK -0.2557 10 C6 -7.3980 -0.6460 0.9200 C.3 1 UNK 0.1394 11 C7 -8.8600 -0.3090 0.6730 C.2 1 UNK 0.0856 12 N2 -8.8320 0.9280 -0.0650 N.am 1 UNK -0.1638 13 C8 -5.2390 0.6270 0.5570 C.3 1 UNK 0.1127 14 C9 -4.5480 -0.0660 -0.6080 C.3 1 UNK 0.0939 15 H 0.7480 -0.7490 -0.1650 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 14 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 15 1 8 5 6 1 9 7 8 2 10 8 12 1 11 8 9 am 12 9 13 1 13 9 10 1 14 10 11 1 15 11 12 2 16 13 14 1 @MOLECULE FDBF03352_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3900 -0.7490 1.6180 O.3 1 UNK -0.4426 2 C 3.2050 -2.0910 2.0450 C.3 1 UNK 0.2559 3 N 1.7390 -1.2220 0.0650 N.ar 1 UNK -0.1927 4 C1 0.9910 -0.7640 -0.9540 C.ar 1 UNK 0.1045 5 C2 1.0670 0.5090 -1.4670 C.ar 1 UNK 0.0315 6 C3 1.9910 1.3340 -0.8580 C.ar 1 UNK 0.0429 7 N1 2.7780 0.9500 0.1680 N.ar 1 UNK -0.2027 8 C4 2.6020 -0.3220 0.5730 C.ar 1 UNK 0.3194 9 H 2.1060 2.3670 -1.2180 H 1 UNK 0.0838 @BOND 1 1 8 1 2 1 2 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF03353_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.8120 -0.2370 0.0580 N.3 1 UNK -0.1847 2 C -5.3720 0.3570 -1.1620 C.3 1 UNK 0.0939 3 C1 -6.8830 0.1320 -1.2380 C.3 1 UNK 0.0192 4 C2 -7.5860 0.6650 0.0050 C.3 1 UNK 0.0030 5 C3 -6.9390 0.1050 1.2680 C.3 1 UNK 0.0192 6 C4 -5.4260 0.3310 1.2640 C.3 1 UNK 0.0939 7 O -3.0400 -2.3230 0.0080 O.2 1 UNK -0.2764 8 C5 -2.6200 -1.1670 0.0620 C.2 1 UNK 0.2346 9 N1 -3.4420 -0.0520 0.0910 N.am 1 UNK -0.1309 10 H -1.5410 -0.9520 0.0690 H 1 UNK 0.1283 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 10 1 10 8 9 am @MOLECULE FDBF03354_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5440 0.2630 0.1010 N.ar 1 UNK -0.2283 2 N1 -0.7940 0.3820 0.1030 N.ar 1 UNK -0.1738 3 C -1.1780 -0.8790 0.0710 C.ar 1 UNK 0.0542 4 C1 -0.1480 -1.8080 0.0470 C.ar 1 UNK 0.0087 5 C2 0.9820 -1.0290 0.0670 C.ar 1 UNK 0.0970 6 C3 -0.2320 -3.2800 0.0090 C.3 1 UNK 0.0336 7 Cl 1.3030 1.4360 -2.6030 Cl 1 UNK -0.0806 8 C4 1.7440 2.0360 -1.0420 C.ar 1 UNK 0.0761 9 C5 1.3360 1.4120 0.1300 C.ar 1 UNK 0.0934 10 C6 1.7070 1.9190 1.3700 C.ar 1 UNK 0.0209 11 C7 2.4980 3.0660 1.4380 C.ar 1 UNK 0.0130 12 C8 2.9110 3.6980 0.2660 C.ar 1 UNK 0.0586 13 Cl1 3.8870 5.1140 0.3500 Cl 1 UNK -0.0822 14 C9 2.5340 3.1830 -0.9750 C.ar 1 UNK 0.0243 15 H -2.2570 -1.0940 0.0640 H 1 UNK 0.0851 @BOND 1 1 5 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 3 15 1 7 4 6 1 8 4 5 ar 9 7 8 1 10 8 14 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 14 ar 16 12 13 1 @MOLECULE FDBF03354_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5440 0.2630 0.1010 N.ar 1 UNK -0.2369 2 N1 -0.7940 0.3820 0.1030 N.ar 1 UNK -0.1644 3 C -1.1780 -0.8790 0.0710 C.ar 1 UNK 0.1171 4 C1 -0.1480 -1.8080 0.0470 C.ar 1 UNK 0.0088 5 C2 0.9820 -1.0290 0.0670 C.ar 1 UNK 0.0358 6 C3 -0.2320 -3.2800 0.0090 C.3 1 UNK 0.0336 7 Cl 1.3030 1.4360 -2.6030 Cl 1 UNK -0.0806 8 C4 1.7440 2.0360 -1.0420 C.ar 1 UNK 0.0761 9 C5 1.3360 1.4120 0.1300 C.ar 1 UNK 0.0926 10 C6 1.7070 1.9190 1.3700 C.ar 1 UNK 0.0209 11 C7 2.4980 3.0660 1.4380 C.ar 1 UNK 0.0130 12 C8 2.9110 3.6980 0.2660 C.ar 1 UNK 0.0586 13 Cl1 3.8870 5.1140 0.3500 Cl 1 UNK -0.0822 14 C9 2.5340 3.1830 -0.9750 C.ar 1 UNK 0.0243 15 H 2.0430 -1.3210 0.0600 H 1 UNK 0.0834 @BOND 1 1 5 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 6 1 7 4 5 ar 8 5 15 1 9 7 8 1 10 8 14 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 14 ar 16 12 13 1 @MOLECULE FDBF03355_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0580 2.9660 0.1290 O.2 1 UNK -0.2793 2 C -1.0320 1.7630 0.3960 C.2 1 UNK 0.2037 3 N -1.9440 0.8430 -0.0870 N.am 1 UNK -0.2826 4 C1 -3.0380 1.2250 -0.9730 C.3 1 UNK 0.0931 5 C2 -3.9770 0.0180 -0.9690 C.3 1 UNK 0.0215 6 C3 -2.9970 -1.1530 -0.7870 C.3 1 UNK 0.0215 7 C4 -1.9690 -0.5910 0.1980 C.3 1 UNK 0.0931 8 C5 -3.6500 -2.4620 -0.3550 C.3 1 UNK 0.0018 9 C6 -4.6780 -2.2980 0.7600 C.3 1 UNK 0.0001 10 C7 -5.6980 -1.2160 0.4230 C.3 1 UNK 0.0001 11 C8 -5.0130 0.1190 0.1600 C.3 1 UNK 0.0018 12 H -0.2490 1.3550 1.0530 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 8 1 10 6 7 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF03355_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.1670 -8.2730 1.3490 O.2 1 UNK -0.2649 2 C 9.1810 -8.3290 0.6730 C.2 1 UNK 0.3026 3 N 9.1980 -8.9690 -0.5220 N.am 1 UNK -0.2793 4 C1 10.3890 -9.0740 -1.3450 C.3 1 UNK 0.0754 5 C2 9.6980 -9.2820 -2.7130 C.3 1 UNK 0.0195 6 C3 8.4390 -10.1130 -2.3980 C.3 1 UNK 0.0171 7 C4 7.9950 -9.6300 -1.0000 C.3 1 UNK 0.0537 8 C5 10.6030 -9.9520 -3.7680 C.3 1 UNK 0.0017 9 C6 11.2550 -11.2320 -3.2130 C.3 1 UNK 0.0001 10 C7 12.0950 -10.8580 -1.9790 C.3 1 UNK 0.0017 11 C8 11.1460 -10.3380 -0.8850 C.3 1 UNK 0.0198 12 H 7.7580 -10.5150 -0.3920 H 1 UNK 0.0525 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 7 1 5 4 5 1 6 4 11 1 7 5 8 1 8 5 6 1 9 6 7 1 10 7 12 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF03355_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.1670 -8.2730 1.3490 O.2 1 UNK -0.2793 2 C 9.1810 -8.3290 0.6730 C.2 1 UNK 0.2036 3 N 9.1980 -8.9690 -0.5220 N.am 1 UNK -0.2842 4 C1 10.3890 -9.0740 -1.3450 C.3 1 UNK 0.0751 5 C2 9.6980 -9.2820 -2.7130 C.3 1 UNK 0.0199 6 C3 8.4390 -10.1130 -2.3980 C.3 1 UNK 0.0231 7 C4 7.9950 -9.6300 -1.0000 C.3 1 UNK 0.0931 8 C5 10.6030 -9.9520 -3.7680 C.3 1 UNK 0.0017 9 C6 11.2550 -11.2320 -3.2130 C.3 1 UNK 0.0001 10 C7 12.0950 -10.8580 -1.9790 C.3 1 UNK 0.0017 11 C8 11.1460 -10.3380 -0.8850 C.3 1 UNK 0.0198 12 H 10.0740 -7.8400 1.0890 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 11 1 8 5 8 1 9 5 6 1 10 6 7 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF03356_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.7450 -5.5020 1.4570 O.2 1 UNK -0.2649 2 C 9.8030 -5.3460 0.8670 C.2 1 UNK 0.3029 3 N 10.6880 -6.3490 0.6740 N.am 1 UNK -0.2732 4 C1 10.4030 -7.6600 1.2430 C.3 1 UNK 0.0584 5 C2 11.6240 -8.5930 1.4000 C.3 1 UNK 0.0416 6 C3 12.9240 -7.7970 1.5040 C.ar 1 UNK -0.0232 7 C4 13.0740 -6.5970 0.8030 C.ar 1 UNK -0.0062 8 C5 11.9210 -6.0760 -0.0450 C.3 1 UNK 0.1199 9 C6 14.2680 -5.8770 0.8850 C.ar 1 UNK -0.0029 10 C7 15.3120 -6.3540 1.6820 C.ar 1 UNK -0.0003 11 C8 15.1610 -7.5480 2.3930 C.ar 1 UNK -0.0003 12 C9 13.9680 -8.2700 2.3020 C.ar 1 UNK -0.0045 13 H 9.5110 -8.1490 0.8260 H 1 UNK 0.0529 @BOND 1 1 2 2 2 2 3 am 3 3 8 1 4 3 4 1 5 4 13 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 12 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03356_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.7450 -5.5020 1.4570 O.2 1 UNK -0.2793 2 C 9.8030 -5.3460 0.8670 C.2 1 UNK 0.2039 3 N 10.6880 -6.3490 0.6740 N.am 1 UNK -0.2782 4 C1 10.4030 -7.6600 1.2430 C.3 1 UNK 0.0981 5 C2 11.6240 -8.5930 1.4000 C.3 1 UNK 0.0476 6 C3 12.9240 -7.7970 1.5040 C.ar 1 UNK -0.0228 7 C4 13.0740 -6.5970 0.8030 C.ar 1 UNK -0.0062 8 C5 11.9210 -6.0760 -0.0450 C.3 1 UNK 0.1195 9 C6 14.2680 -5.8770 0.8850 C.ar 1 UNK -0.0029 10 C7 15.3120 -6.3540 1.6820 C.ar 1 UNK -0.0003 11 C8 15.1610 -7.5480 2.3930 C.ar 1 UNK -0.0003 12 C9 13.9680 -8.2700 2.3020 C.ar 1 UNK -0.0045 13 H 10.0520 -4.3460 0.4800 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 13 1 3 2 3 am 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 12 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03357_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.2380 4.4650 -3.1430 O.3 1 UNK -0.2213 2 C 11.8240 4.9520 -1.9330 C.3 1 UNK 0.1734 3 C1 11.2710 4.1320 -0.7470 C.3 1 UNK 0.0561 4 C2 10.0760 4.9250 -0.1830 C.3 1 UNK 0.0959 5 N 10.3710 6.2540 -0.6790 N.am 1 UNK -0.2799 6 C3 11.3730 6.4090 -1.7120 C.3 1 UNK 0.1259 7 C4 9.7120 7.3240 -0.1850 C.2 1 UNK 0.2038 8 O1 8.8640 7.2260 0.6880 O.2 1 UNK -0.2793 9 H 9.9510 8.3170 -0.5950 H 1 UNK 0.1254 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 am 8 7 9 1 9 7 8 2 @MOLECULE FDBF03357_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.2380 4.4650 -3.1430 O.3 1 UNK -0.2213 2 C 11.8240 4.9520 -1.9330 C.3 1 UNK 0.1730 3 C1 11.2710 4.1320 -0.7470 C.3 1 UNK 0.0502 4 C2 10.0760 4.9250 -0.1830 C.3 1 UNK 0.0564 5 N 10.3710 6.2540 -0.6790 N.am 1 UNK -0.2749 6 C3 11.3730 6.4090 -1.7120 C.3 1 UNK 0.1263 7 C4 9.7120 7.3240 -0.1850 C.2 1 UNK 0.3027 8 O1 8.8640 7.2260 0.6880 O.2 1 UNK -0.2649 9 H 9.1540 4.5400 -0.6440 H 1 UNK 0.0526 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 7 am 9 7 8 2 @MOLECULE FDBF03358_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.3960 2.2800 -0.8990 F 1 UNK -0.2044 2 C -2.0570 1.2940 -0.2760 C.ar 1 UNK 0.1402 3 C1 -1.7350 -0.0400 -0.5250 C.ar 1 UNK 0.0571 4 C2 -2.4290 -1.0590 0.1290 C.ar 1 UNK 0.1402 5 F1 -2.1270 -2.3440 -0.1030 F 1 UNK -0.2044 6 C3 -3.4450 -0.7430 1.0310 C.ar 1 UNK 0.0295 7 C4 -3.7670 0.5920 1.2800 C.ar 1 UNK 0.0046 8 C5 -3.0730 1.6100 0.6260 C.ar 1 UNK 0.0295 9 C6 -0.6490 -0.3780 -1.4900 C.3 1 UNK 0.1600 10 N 0.6580 -0.4710 -0.8310 N.ar 1 UNK -0.2262 11 N1 1.0680 -1.6380 -0.3420 N.ar 1 UNK -0.0641 12 N2 2.2670 -1.4200 0.1870 N.ar 1 UNK -0.1372 13 C7 2.5720 -0.0990 0.0070 C.ar 1 UNK 0.0787 14 C8 1.5420 0.5260 -0.6500 C.ar 1 UNK 0.1094 15 H 3.5120 0.3570 0.3500 H 1 UNK 0.0871 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 9 1 5 3 4 ar 6 4 5 1 7 4 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 11 10 14 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 13 15 1 @MOLECULE FDBF03359_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9800 -0.2050 0.0170 C.ar 1 UNK -0.0168 2 C1 -3.2040 0.4110 0.2590 C.ar 1 UNK 0.0642 3 C2 -4.1560 0.4840 -0.7580 C.ar 1 UNK 0.0099 4 C3 -3.8790 -0.0590 -2.0130 C.ar 1 UNK 0.0007 5 C4 -2.6500 -0.6750 -2.2510 C.ar 1 UNK -0.0003 6 C5 -1.6990 -0.7490 -1.2340 C.ar 1 UNK -0.0039 7 N -3.7620 1.4340 2.5740 N.1 1 UNK -0.1908 8 C6 -3.5120 0.9760 1.5370 C.1 1 UNK 0.1001 9 C7 -0.9310 -0.3030 1.0870 C.3 1 UNK 0.0008 10 H -0.0270 -0.8170 0.7310 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 3 10 9 10 1 @MOLECULE FDBF03360_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5570 -3.0580 1.2700 O.2 1 UNK -0.2500 2 C 0.3490 -2.3880 0.7620 C.2 1 UNK 0.3325 3 N 0.2740 -0.9880 0.6130 N.am 1 UNK -0.1741 4 C1 1.2900 -0.2200 0.0350 C.2 1 UNK 0.0172 5 C2 2.4010 -0.8340 -0.4090 C.3 1 UNK 0.1202 6 C3 2.5930 -2.2920 -0.3100 C.2 1 UNK 0.2378 7 O1 3.6300 -2.7880 -0.7460 O.2 1 UNK -0.2740 8 N1 1.5400 -2.9820 0.2860 N.am 1 UNK -0.2106 9 C4 1.6530 -4.4300 0.4250 C.3 1 UNK 0.1245 10 H 1.2200 0.8730 -0.0740 H 1 UNK 0.0767 @BOND 1 1 2 2 2 2 8 am 3 2 3 1 4 3 4 2 5 4 5 1 6 4 10 1 7 5 6 1 8 6 7 2 9 6 8 am 10 8 9 1 @MOLECULE FDBF03363_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1260 1.4550 0.2580 C.3 1 UNK 0.0002 2 C1 1.4960 0.8830 -0.2480 C.3 1 UNK 0.0001 3 C2 2.5630 1.9790 -0.4020 C.3 1 UNK 0.0000 4 O -2.6740 -1.9400 -1.8660 O.3 1 UNK -0.2866 5 C3 -2.2840 -1.2830 -0.7400 C.ar 1 UNK 0.1954 6 C4 -1.3120 -0.2860 -0.8150 C.ar 1 UNK 0.0375 7 C5 -0.9370 0.3640 0.3410 C.ar 1 UNK -0.0233 8 C6 -1.4870 0.0650 1.5690 C.ar 1 UNK -0.0044 9 C7 -2.4590 -0.9320 1.6440 C.ar 1 UNK 0.0029 10 C8 -2.8580 -1.6060 0.4900 C.ar 1 UNK 0.0420 11 H -0.2280 2.3000 -0.3510 H 1 UNK 0.0361 @BOND 1 1 11 1 2 1 2 1 3 1 7 1 4 2 3 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03363_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1260 1.4550 0.2580 C.3 1 UNK 0.0222 2 C1 1.4960 0.8830 -0.2480 C.3 1 UNK -0.0181 3 C2 2.5630 1.9790 -0.4020 C.3 1 UNK -0.0042 4 O -2.6740 -1.9400 -1.8660 O.3 1 UNK -0.2866 5 C3 -2.2840 -1.2830 -0.7400 C.ar 1 UNK 0.1954 6 C4 -1.3120 -0.2860 -0.8150 C.ar 1 UNK 0.0378 7 C5 -0.9370 0.3640 0.3410 C.ar 1 UNK -0.0193 8 C6 -1.4870 0.0650 1.5690 C.ar 1 UNK -0.0041 9 C7 -2.4590 -0.9320 1.6440 C.ar 1 UNK 0.0030 10 C8 -2.8580 -1.6060 0.4900 C.ar 1 UNK 0.0420 11 H 1.8850 0.0700 0.3830 H 1 UNK 0.0319 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03363_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1260 1.4550 0.2580 C.3 1 UNK 0.0002 2 C1 1.4960 0.8830 -0.2480 C.3 1 UNK 0.0001 3 C2 2.5630 1.9790 -0.4020 C.3 1 UNK 0.0000 4 O -2.6740 -1.9400 -1.8660 O.3 1 UNK -0.2866 5 C3 -2.2840 -1.2830 -0.7400 C.ar 1 UNK 0.1954 6 C4 -1.3120 -0.2860 -0.8150 C.ar 1 UNK 0.0375 7 C5 -0.9370 0.3640 0.3410 C.ar 1 UNK -0.0233 8 C6 -1.4870 0.0650 1.5690 C.ar 1 UNK -0.0044 9 C7 -2.4590 -0.9320 1.6440 C.ar 1 UNK 0.0029 10 C8 -2.8580 -1.6060 0.4900 C.ar 1 UNK 0.0420 11 C9 2.0450 -0.2620 0.6410 C.3 1 UNK 0.0000 12 H -0.2280 2.3000 -0.3510 H 1 UNK 0.0361 @BOND 1 1 12 1 2 1 2 1 3 1 7 1 4 2 3 1 5 2 11 1 6 4 5 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03363_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1260 1.4550 0.2580 C.3 1 UNK 0.0261 2 C1 1.4960 0.8830 -0.2480 C.3 1 UNK 0.0001 3 C2 2.5630 1.9790 -0.4020 C.3 1 UNK 0.0000 4 O -2.6740 -1.9400 -1.8660 O.3 1 UNK -0.2866 5 C3 -2.2840 -1.2830 -0.7400 C.ar 1 UNK 0.1954 6 C4 -1.3120 -0.2860 -0.8150 C.ar 1 UNK 0.0378 7 C5 -0.9370 0.3640 0.3410 C.ar 1 UNK -0.0190 8 C6 -1.4870 0.0650 1.5690 C.ar 1 UNK -0.0041 9 C7 -2.4590 -0.9320 1.6440 C.ar 1 UNK 0.0030 10 C8 -2.8580 -1.6060 0.4900 C.ar 1 UNK 0.0420 11 C9 2.0450 -0.2620 0.6410 C.3 1 UNK -0.0260 12 H 2.9240 -0.7670 0.2140 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF03365_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3326 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0406 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0077 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0487 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0918 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0073 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0221 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0030 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0137 10 C8 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0310 11 H 3.5910 -0.9090 0.4030 H 1 UNK 0.1468 @BOND 1 1 5 1 2 1 11 1 3 1 2 1 4 2 3 ar 5 2 9 ar 6 3 4 1 7 3 6 ar 8 4 5 1 9 6 7 ar 10 7 10 1 11 7 8 ar 12 8 9 ar @MOLECULE FDBF03365_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.2382 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0536 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0065 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0509 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.1169 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0072 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0227 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0113 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0308 10 C8 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0310 11 H 1.1560 -0.4300 1.7930 H 1 UNK 0.0643 @BOND 1 1 5 1 2 1 2 1 3 2 3 ar 4 2 9 ar 5 3 4 1 6 3 6 ar 7 4 5 1 8 6 7 ar 9 7 10 1 10 7 8 ar 11 8 9 ar 12 9 11 1 @MOLECULE FDBF03365_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.2376 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0614 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0059 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0510 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.1169 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0075 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0267 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0033 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0154 10 C8 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0002 11 H -1.6110 3.6510 0.3150 H 1 UNK 0.0361 @BOND 1 1 5 1 2 1 2 1 3 2 3 ar 4 2 9 ar 5 3 4 1 6 3 6 ar 7 4 5 1 8 6 7 ar 9 7 10 1 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF03366_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3325 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0451 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0072 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0488 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0918 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0030 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0001 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0058 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0694 10 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 11 C8 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2854 12 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 13 H 3.5910 -0.9090 0.4030 H 1 UNK 0.1468 @BOND 1 1 5 1 2 1 13 1 3 1 2 1 4 2 3 ar 5 2 9 ar 6 3 4 1 7 3 6 ar 8 4 5 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 11 1 13 10 11 2 14 11 12 am @MOLECULE FDBF03366_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.2374 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0658 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0060 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0509 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.1169 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0113 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0452 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0024 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0706 10 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 11 C8 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2854 12 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 13 H -0.5330 3.4560 1.0330 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 2 1 3 2 3 ar 4 2 9 ar 5 3 4 1 6 3 6 ar 7 4 5 1 8 6 7 ar 9 7 13 1 10 7 8 ar 11 8 9 ar 12 9 11 1 13 10 11 2 14 11 12 am @MOLECULE FDBF03367_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0908 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3074 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0438 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0077 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0113 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0453 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0071 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0136 11 C9 5.0030 -1.7410 0.0510 C.3 1 UNK 0.0232 12 H -0.5330 3.4560 1.0330 H 1 UNK 0.0630 @BOND 1 1 11 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 12 1 12 8 9 ar 13 9 10 ar @MOLECULE FDBF03367_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0908 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3079 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0360 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0077 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0030 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0009 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0071 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0320 11 C9 5.0030 -1.7410 0.0510 C.3 1 UNK 0.0232 12 H 1.1560 -0.4300 1.7930 H 1 UNK 0.0642 @BOND 1 1 11 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 12 1 @MOLECULE FDBF03367_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0863 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3077 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0438 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0071 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0030 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0002 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0012 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0142 11 C9 5.0030 -1.7410 0.0510 C.3 1 UNK -0.0049 12 H 5.1200 -2.8280 0.1720 H 1 UNK 0.0330 @BOND 1 1 11 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF03368_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0648 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3114 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0436 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0952 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0072 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0221 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0030 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0139 11 C9 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0310 12 H 4.6170 -1.6030 0.1610 H 1 UNK 0.0538 @BOND 1 1 12 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 11 1 12 8 9 ar 13 9 10 ar @MOLECULE FDBF03368_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.1122 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3062 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0360 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0081 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0073 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0227 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0114 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0323 11 C9 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0310 12 H 1.1560 -0.4300 1.7930 H 1 UNK 0.0642 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 ar 5 3 10 ar 6 4 5 1 7 4 7 ar 8 5 6 1 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar 13 10 12 1 @MOLECULE FDBF03368_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.1122 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3057 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0439 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0076 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0267 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0033 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0139 11 C9 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0002 12 H -1.6110 3.6510 0.3150 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 ar 5 3 10 ar 6 4 5 1 7 4 7 ar 8 5 6 1 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF03369_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0648 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3113 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0481 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0070 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0952 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0030 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0001 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0058 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0696 11 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 12 C9 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2854 13 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 14 H 4.6170 -1.6030 0.1610 H 1 UNK 0.0538 @BOND 1 1 14 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 12 1 14 11 12 2 15 12 13 am @MOLECULE FDBF03369_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.1122 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3056 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0483 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0076 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0113 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0452 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0025 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0690 11 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 12 C9 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2853 13 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 14 H -0.5330 3.4560 1.0330 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 ar 5 3 10 ar 6 4 5 1 7 4 7 ar 8 5 6 1 9 7 8 ar 10 8 14 1 11 8 9 ar 12 9 10 ar 13 10 12 1 14 11 12 2 15 12 13 am @MOLECULE FDBF03370_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3325 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0451 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0487 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0918 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0073 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0219 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0016 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0691 10 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 11 C8 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2853 12 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 13 C9 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0310 14 H 3.5910 -0.9090 0.4030 H 1 UNK 0.1468 @BOND 1 1 5 1 2 1 14 1 3 1 2 1 4 2 3 ar 5 2 9 ar 6 3 4 1 7 3 6 ar 8 4 5 1 9 6 7 ar 10 7 13 1 11 7 8 ar 12 8 9 ar 13 9 11 1 14 10 11 2 15 11 12 am @MOLECULE FDBF03370_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.2374 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0658 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0057 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0510 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.1169 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0075 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0265 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0013 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0708 10 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 11 C8 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2854 12 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 13 C9 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0002 14 H -1.6110 3.6510 0.3150 H 1 UNK 0.0361 @BOND 1 1 5 1 2 1 2 1 3 2 3 ar 4 2 9 ar 5 3 4 1 6 3 6 ar 7 4 5 1 8 6 7 ar 9 7 13 1 10 7 8 ar 11 8 9 ar 12 9 11 1 13 10 11 2 14 11 12 am 15 13 14 1 @MOLECULE FDBF03371_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0908 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3079 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0359 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0081 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0073 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0227 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0114 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0323 11 C9 5.0030 -1.7410 0.0510 C.3 1 UNK 0.0232 12 C10 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0310 13 H 1.1560 -0.4300 1.7930 H 1 UNK 0.0642 @BOND 1 1 11 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 12 1 12 8 9 ar 13 9 10 ar 14 10 13 1 @MOLECULE FDBF03371_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0863 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3077 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0438 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0072 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0221 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0030 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0139 11 C9 5.0030 -1.7410 0.0510 C.3 1 UNK -0.0049 12 C10 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0310 13 H 5.1200 -2.8280 0.1720 H 1 UNK 0.0330 @BOND 1 1 11 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 12 1 12 8 9 ar 13 9 10 ar 14 11 13 1 @MOLECULE FDBF03371_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0908 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3074 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0438 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0076 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0267 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0033 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0139 11 C9 5.0030 -1.7410 0.0510 C.3 1 UNK 0.0232 12 C10 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0002 13 H -1.6110 3.6510 0.3150 H 1 UNK 0.0361 @BOND 1 1 11 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 12 1 12 8 9 ar 13 9 10 ar 14 12 13 1 @MOLECULE FDBF03372_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0908 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3073 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0483 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0076 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0113 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0452 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0025 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0690 11 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 12 C9 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2853 13 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 14 C10 5.0030 -1.7410 0.0510 C.3 1 UNK 0.0232 15 H -0.5330 3.4560 1.0330 H 1 UNK 0.0630 @BOND 1 1 14 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 15 1 12 8 9 ar 13 9 10 ar 14 10 12 1 15 11 12 2 16 12 13 am @MOLECULE FDBF03372_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0863 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3076 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0483 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0070 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0030 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0001 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0058 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0696 11 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 12 C9 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2854 13 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 14 C10 5.0030 -1.7410 0.0510 C.3 1 UNK -0.0049 15 H 5.1200 -2.8280 0.1720 H 1 UNK 0.0330 @BOND 1 1 14 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 12 1 14 11 12 2 15 12 13 am 16 14 15 1 @MOLECULE FDBF03373_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0935 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3073 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0438 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0077 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0113 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0453 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0071 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0136 11 O 6.4890 -3.6090 -0.1540 O.3 1 UNK -0.2204 12 C9 5.1660 -3.2470 0.2190 C.3 1 UNK 0.1839 13 C10 5.0030 -1.7410 0.0510 C.3 1 UNK 0.0569 14 H -0.5330 3.4560 1.0330 H 1 UNK 0.0630 @BOND 1 1 13 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 14 1 12 8 9 ar 13 9 10 ar 14 11 12 1 15 12 13 1 @MOLECULE FDBF03373_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0935 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3078 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0360 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0077 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0030 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0009 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0071 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0320 11 O 6.4890 -3.6090 -0.1540 O.3 1 UNK -0.2204 12 C9 5.1660 -3.2470 0.2190 C.3 1 UNK 0.1839 13 C10 5.0030 -1.7410 0.0510 C.3 1 UNK 0.0569 14 H 1.1560 -0.4300 1.7930 H 1 UNK 0.0642 @BOND 1 1 13 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 14 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF03374_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0648 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3113 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0481 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0073 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0952 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0072 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0219 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0016 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0693 11 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 12 C9 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2853 13 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 14 C10 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0310 15 H 4.6170 -1.6030 0.1610 H 1 UNK 0.0538 @BOND 1 1 15 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 14 1 12 8 9 ar 13 9 10 ar 14 10 12 1 15 11 12 2 16 12 13 am @MOLECULE FDBF03374_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.1122 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3056 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0483 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0073 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0076 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0265 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0013 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0693 11 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 12 C9 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2853 13 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 14 C10 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0002 15 H -1.6110 3.6510 0.3150 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 ar 5 3 10 ar 6 4 5 1 7 4 7 ar 8 5 6 1 9 7 8 ar 10 8 14 1 11 8 9 ar 12 9 10 ar 13 10 12 1 14 11 12 2 15 12 13 am 16 14 15 1 @MOLECULE FDBF03376_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3325 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0451 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0487 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0918 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0073 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0223 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0016 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0691 10 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 11 C8 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2853 12 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 13 C9 -1.9300 3.6270 0.0030 C.3 1 UNK 0.0047 14 C10 -1.3860 3.8910 -1.4020 C.3 1 UNK 0.0004 15 C11 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0263 16 H 3.5910 -0.9090 0.4030 H 1 UNK 0.1468 @BOND 1 1 5 1 2 1 16 1 3 1 2 1 4 2 3 ar 5 2 9 ar 6 3 4 1 7 3 6 ar 8 4 5 1 9 6 7 ar 10 7 15 1 11 7 8 ar 12 8 9 ar 13 9 11 1 14 10 11 2 15 11 12 am 16 13 14 1 17 13 15 1 @MOLECULE FDBF03376_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.2374 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0658 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0057 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0510 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.1169 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0072 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0226 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0016 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0708 10 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 11 C8 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2854 12 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 13 C9 -1.9300 3.6270 0.0030 C.3 1 UNK -0.0181 14 C10 -1.3860 3.8910 -1.4020 C.3 1 UNK -0.0042 15 C11 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0221 16 H -2.3950 2.6300 0.0120 H 1 UNK 0.0319 @BOND 1 1 5 1 2 1 2 1 3 2 3 ar 4 2 9 ar 5 3 4 1 6 3 6 ar 7 4 5 1 8 6 7 ar 9 7 15 1 10 7 8 ar 11 8 9 ar 12 9 11 1 13 10 11 2 14 11 12 am 15 13 14 1 16 13 16 1 17 13 15 1 @MOLECULE FDBF03377_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4750 -1.1830 -0.7900 O.3 1 UNK -0.4635 2 C -3.3500 -1.4080 0.6820 C.ar 1 UNK 0.1677 3 C1 -2.5390 -1.9030 -0.3400 C.ar 1 UNK 0.1724 4 C2 -2.8150 -3.1470 -0.9080 C.ar 1 UNK 0.0400 5 C3 -3.9020 -3.8950 -0.4560 C.ar 1 UNK 0.0033 6 C4 -4.7130 -3.4000 0.5660 C.ar 1 UNK 0.0033 7 C5 -4.4370 -2.1560 1.1340 C.ar 1 UNK 0.0398 8 C6 -1.1050 -1.3570 -2.1560 C.3 1 UNK 0.3082 9 O1 -3.0900 -0.1870 1.2480 O.3 1 UNK -0.5029 10 F -1.3510 0.9460 -2.5610 F 1 UNK -0.1663 11 C7 -0.4820 -0.0830 -2.6640 C.3 1 UNK 0.4380 12 F1 -0.1290 -0.1940 -3.9630 F 1 UNK -0.1663 13 F2 0.6220 0.2380 -1.9560 F 1 UNK -0.1663 14 H -3.8800 0.5730 1.1720 H 1 UNK 0.2923 @BOND 1 1 8 1 2 1 3 1 3 2 3 ar 4 2 7 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 11 1 11 9 14 1 12 10 11 1 13 11 12 1 14 11 13 1 @MOLECULE FDBF03379_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8270 3.7100 1.0840 C.3 1 UNK 0.0002 2 C1 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0908 3 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3073 4 C2 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0483 5 C3 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0073 6 C4 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 7 C5 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 8 C6 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0076 9 C7 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0265 10 C8 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0013 11 C9 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0693 12 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 13 C10 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2853 14 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 15 C11 5.0030 -1.7410 0.0510 C.3 1 UNK 0.0232 16 H -1.6110 3.6510 0.3150 H 1 UNK 0.0361 @BOND 1 1 16 1 2 1 9 1 3 2 15 1 4 2 3 1 5 3 7 1 6 3 4 1 7 4 5 ar 8 4 11 ar 9 5 6 1 10 5 8 ar 11 6 7 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 13 1 16 12 13 2 17 13 14 am @MOLECULE FDBF03379_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8270 3.7100 1.0840 C.3 1 UNK 0.0310 2 C1 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0863 3 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3076 4 C2 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0483 5 C3 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0073 6 C4 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 7 C5 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 8 C6 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0072 9 C7 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0219 10 C8 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0016 11 C9 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0693 12 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 13 C10 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2853 14 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 15 C11 5.0030 -1.7410 0.0510 C.3 1 UNK -0.0049 16 H 5.1200 -2.8280 0.1720 H 1 UNK 0.0330 @BOND 1 1 9 1 2 2 15 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 ar 7 4 11 ar 8 5 6 1 9 5 8 ar 10 6 7 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 13 1 15 12 13 2 16 13 14 am 17 15 16 1 @MOLECULE FDBF03380_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8270 3.7100 1.0840 C.3 1 UNK 0.0002 2 C1 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0935 3 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3073 4 C2 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0438 5 C3 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 6 C4 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 7 C5 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 8 C6 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0076 9 C7 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0267 10 C8 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0033 11 C9 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0139 12 O 6.4890 -3.6090 -0.1540 O.3 1 UNK -0.2204 13 C10 5.1660 -3.2470 0.2190 C.3 1 UNK 0.1839 14 C11 5.0030 -1.7410 0.0510 C.3 1 UNK 0.0569 15 H -1.6110 3.6510 0.3150 H 1 UNK 0.0361 @BOND 1 1 15 1 2 1 9 1 3 2 14 1 4 2 3 1 5 3 7 1 6 3 4 1 7 4 5 ar 8 4 11 ar 9 5 6 1 10 5 8 ar 11 6 7 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 1 16 13 14 1 @MOLECULE FDBF03380_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8270 3.7100 1.0840 C.3 1 UNK 0.0310 2 C1 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0935 3 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3078 4 C2 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0359 5 C3 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0081 6 C4 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 7 C5 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 8 C6 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0073 9 C7 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0227 10 C8 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0114 11 C9 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0323 12 O 6.4890 -3.6090 -0.1540 O.3 1 UNK -0.2204 13 C10 5.1660 -3.2470 0.2190 C.3 1 UNK 0.1839 14 C11 5.0030 -1.7410 0.0510 C.3 1 UNK 0.0569 15 H 1.1560 -0.4300 1.7930 H 1 UNK 0.0642 @BOND 1 1 9 1 2 2 14 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 ar 7 4 11 ar 8 5 6 1 9 5 8 ar 10 6 7 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 15 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF03381_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK -0.0181 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK -0.0042 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0221 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.1122 5 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3056 6 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0483 7 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0073 8 C6 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 9 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 10 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0073 11 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0226 12 C10 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0016 13 C11 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0693 14 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 15 C12 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2853 16 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 17 H -2.3950 2.6300 0.0120 H 1 UNK 0.0319 @BOND 1 1 2 1 2 1 17 1 3 1 3 1 4 3 11 1 5 4 5 1 6 5 9 1 7 5 6 1 8 6 7 ar 9 6 13 ar 10 7 8 1 11 7 10 ar 12 8 9 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 15 1 17 14 15 2 18 15 16 am @MOLECULE FDBF03381_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK 0.0047 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK 0.0004 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0263 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0648 5 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3113 6 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0481 7 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0073 8 C6 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 9 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0952 10 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0073 11 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0223 12 C10 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0016 13 C11 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0693 14 O 0.5990 -1.7080 1.3590 O.2 1 UNK -0.2666 15 C12 1.1210 -0.7470 1.9500 C.2 1 UNK 0.2853 16 N1 1.6050 -0.8840 3.2470 N.am 1 UNK -0.0837 17 H 4.6170 -1.6030 0.1610 H 1 UNK 0.0538 @BOND 1 1 2 1 2 1 3 1 3 3 11 1 4 4 17 1 5 4 5 1 6 5 9 1 7 5 6 1 8 6 7 ar 9 6 13 ar 10 7 8 1 11 7 10 ar 12 8 9 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 15 1 17 14 15 2 18 15 16 am @MOLECULE FDBF03383_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK 0.0962 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK 0.0209 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0453 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0648 5 N -2.5500 2.2990 0.0150 N.3 1 UNK -0.1326 6 N1 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3114 7 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0436 8 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 9 C6 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 10 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0952 11 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0072 12 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0210 13 C10 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0030 14 C11 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0139 15 H 4.6170 -1.6030 0.1610 H 1 UNK 0.0538 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 12 1 5 4 15 1 6 4 6 1 7 6 10 1 8 6 7 1 9 7 8 ar 10 7 14 ar 11 8 9 1 12 8 11 ar 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03383_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK 0.0729 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK 0.0188 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0434 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.1122 5 N -2.5500 2.2990 0.0150 N.3 1 UNK -0.2465 6 N1 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3057 7 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0439 8 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 9 C6 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 10 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 11 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0072 12 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0210 13 C10 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0030 14 C11 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0139 15 H -3.2430 2.2030 0.8640 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 12 1 5 4 6 1 6 5 15 1 7 6 10 1 8 6 7 1 9 7 8 ar 10 7 14 ar 11 8 9 1 12 8 11 ar 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03383_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK 0.0962 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK 0.0209 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0453 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.1122 5 N -2.5500 2.2990 0.0150 N.3 1 UNK -0.1326 6 N1 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3062 7 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0360 8 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0081 9 C6 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 10 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 11 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0073 12 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0216 13 C10 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0114 14 C11 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0323 15 H 1.1560 -0.4300 1.7930 H 1 UNK 0.0642 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 12 1 5 4 6 1 6 6 10 1 7 6 7 1 8 7 8 ar 9 7 14 ar 10 8 9 1 11 8 11 ar 12 9 10 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 1 @MOLECULE FDBF03383_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK 0.0772 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK 0.0192 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0437 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0648 5 N -2.5500 2.2990 0.0150 N.3 1 UNK -0.2176 6 N1 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3114 7 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0436 8 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 9 C6 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 10 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0952 11 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0072 12 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0210 13 C10 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0030 14 C11 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0139 15 C12 -3.4660 2.1720 1.1370 C.3 1 UNK 0.1074 16 H 4.6170 -1.6030 0.1610 H 1 UNK 0.0538 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 12 1 5 4 16 1 6 4 6 1 7 5 15 1 8 6 10 1 9 6 7 1 10 7 8 ar 11 7 14 ar 12 8 9 1 13 8 11 ar 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF03383_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK 0.0772 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK 0.0192 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0437 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.1122 5 N -2.5500 2.2990 0.0150 N.3 1 UNK -0.2176 6 N1 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3062 7 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0360 8 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0081 9 C6 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 10 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 11 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0073 12 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0216 13 C10 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0114 14 C11 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0323 15 C12 -3.4660 2.1720 1.1370 C.3 1 UNK 0.1074 16 H 1.1560 -0.4300 1.7930 H 1 UNK 0.0642 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 12 1 5 4 6 1 6 5 15 1 7 6 10 1 8 6 7 1 9 7 8 ar 10 7 14 ar 11 8 9 1 12 8 11 ar 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 16 1 @MOLECULE FDBF03383_H_6 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK 0.0768 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK 0.0192 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0437 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.1122 5 N -2.5500 2.2990 0.0150 N.3 1 UNK -0.2237 6 N1 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3057 7 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0439 8 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 9 C6 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 10 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 11 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0072 12 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0210 13 C10 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0030 14 C11 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0139 15 C12 -3.4660 2.1720 1.1370 C.3 1 UNK 0.0629 16 H -3.9330 1.1760 1.1460 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 12 1 5 4 6 1 6 5 15 1 7 6 10 1 8 6 7 1 9 7 8 ar 10 7 14 ar 11 8 9 1 12 8 11 ar 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 15 16 1 @MOLECULE FDBF03384_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK 0.0729 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK 0.0188 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0434 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0908 5 N -2.5500 2.2990 0.0150 N.3 1 UNK -0.2465 6 N1 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3074 7 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0438 8 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 9 C6 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 10 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 11 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0072 12 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0210 13 C10 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0030 14 C11 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0139 15 C12 5.0030 -1.7410 0.0510 C.3 1 UNK 0.0232 16 H -3.2430 2.2030 0.8640 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 12 1 5 4 15 1 6 4 6 1 7 5 16 1 8 6 10 1 9 6 7 1 10 7 8 ar 11 7 14 ar 12 8 9 1 13 8 11 ar 14 9 10 1 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF03384_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK 0.0962 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK 0.0209 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0453 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0908 5 N -2.5500 2.2990 0.0150 N.3 1 UNK -0.1326 6 N1 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3079 7 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0359 8 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0081 9 C6 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 10 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 11 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0073 12 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0216 13 C10 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0114 14 C11 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0323 15 C12 5.0030 -1.7410 0.0510 C.3 1 UNK 0.0232 16 H 1.1560 -0.4300 1.7930 H 1 UNK 0.0642 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 12 1 5 4 15 1 6 4 6 1 7 6 10 1 8 6 7 1 9 7 8 ar 10 7 14 ar 11 8 9 1 12 8 11 ar 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 16 1 @MOLECULE FDBF03384_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9300 3.6270 0.0030 C.3 1 UNK 0.0962 2 C1 -1.3860 3.8910 -1.4020 C.3 1 UNK 0.0209 3 C2 -0.8270 3.7100 1.0840 C.3 1 UNK 0.0453 4 C3 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0863 5 N -2.5500 2.2990 0.0150 N.3 1 UNK -0.1326 6 N1 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3077 7 C4 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0438 8 C5 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0075 9 C6 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 10 C7 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 11 C8 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0072 12 C9 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0210 13 C10 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0030 14 C11 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0139 15 C12 5.0030 -1.7410 0.0510 C.3 1 UNK -0.0049 16 H 5.1200 -2.8280 0.1720 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 12 1 5 4 15 1 6 4 6 1 7 6 10 1 8 6 7 1 9 7 8 ar 10 7 14 ar 11 8 9 1 12 8 11 ar 13 9 10 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 15 16 1 @MOLECULE FDBF03385_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3326 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0406 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0074 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0487 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0918 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0030 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0002 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0012 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0140 10 H 3.5910 -0.9090 0.4030 H 1 UNK 0.1468 @BOND 1 1 5 1 2 1 10 1 3 1 2 1 4 2 3 ar 5 2 9 ar 6 3 4 1 7 3 6 ar 8 4 5 1 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03385_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.2376 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0613 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0062 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0509 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.1169 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0113 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0453 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0070 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0151 10 H -0.5330 3.4560 1.0330 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 2 1 3 2 3 ar 4 2 9 ar 5 3 4 1 6 3 6 ar 7 4 5 1 8 6 7 ar 9 7 10 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03385_H_3 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.2382 2 C 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0536 3 C1 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0062 4 C2 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0509 5 C3 4.2300 0.8970 -0.7820 C.3 1 UNK 0.1169 6 C4 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0030 7 C5 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0009 8 C6 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0071 9 C7 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0305 10 H 1.1560 -0.4300 1.7930 H 1 UNK 0.0643 @BOND 1 1 5 1 2 1 2 1 3 2 3 ar 4 2 9 ar 5 3 4 1 6 3 6 ar 7 4 5 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 1 @MOLECULE FDBF03385_H_4 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0990 -2.3920 0.5740 N.pl3 1 UNK -0.2379 2 C -2.2070 -2.3430 -0.9040 C.3 1 UNK 0.1123 3 C1 -1.0020 -1.5960 -1.5310 C.3 1 UNK 0.0230 4 C2 -0.5480 -0.5990 -0.4510 C.ar 1 UNK -0.0099 5 C3 -1.3260 -1.2430 1.0690 C.ar 1 UNK 0.0611 6 C4 -2.1930 -0.0990 2.2280 C.ar 1 UNK 0.0158 7 C5 -2.2690 1.7170 1.8500 C.ar 1 UNK 0.0013 8 C6 -1.5300 2.3570 0.2850 C.ar 1 UNK -0.0002 9 C7 -0.6590 1.1930 -0.8680 C.ar 1 UNK -0.0033 10 H -0.1830 -2.3030 -1.7330 H 1 UNK 0.0379 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 10 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03386_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8690 1.6120 -1.9650 O.2 1 UNK -0.3004 2 C -1.7900 1.6380 -0.7420 C.2 1 UNK 0.1286 3 C1 -1.7570 2.9550 -0.0350 C.3 1 UNK 0.0537 4 C2 -2.8520 3.9280 -0.3030 C.3 1 UNK 0.0074 5 C3 -2.7780 3.2180 1.0170 C.3 1 UNK 0.0074 6 H -1.7520 0.7470 -0.0980 H 1 UNK 0.1033 @BOND 1 1 2 2 2 2 6 1 3 2 3 1 4 3 4 1 5 3 5 1 6 4 5 1 @MOLECULE FDBF03387_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.5380 -0.1770 2.2460 F 1 UNK -0.2045 2 C -3.7840 -0.7190 1.0450 C.ar 1 UNK 0.1358 3 C1 -2.9490 -0.4810 -0.0330 C.ar 1 UNK 0.0010 4 C2 -3.1950 -1.0380 -1.2760 C.ar 1 UNK -0.0024 5 C3 -4.3110 -1.8570 -1.4470 C.ar 1 UNK -0.0002 6 C4 -5.1630 -2.1070 -0.3710 C.ar 1 UNK 0.0023 7 C5 -4.9000 -1.5380 0.8750 C.ar 1 UNK 0.0293 8 C6 -1.7370 0.4070 0.1480 C.3 1 UNK 0.0024 9 H -0.7940 -0.1220 -0.0530 H 1 UNK 0.0362 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF03388_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8690 1.6120 -1.9650 O.2 1 UNK -0.2964 2 C -1.7900 1.6380 -0.7420 C.2 1 UNK 0.1460 3 C1 -1.7370 0.4070 0.1480 C.3 1 UNK 0.0385 4 C2 -1.7570 2.9550 -0.0350 C.3 1 UNK 0.0573 5 C3 -2.8520 3.9280 -0.3030 C.3 1 UNK 0.0077 6 C4 -2.7780 3.2180 1.0170 C.3 1 UNK 0.0077 7 H -0.7940 -0.1220 -0.0530 H 1 UNK 0.0392 @BOND 1 1 2 2 2 2 4 1 3 2 3 1 4 3 7 1 5 4 5 1 6 4 6 1 7 5 6 1 @MOLECULE FDBF03389_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.5380 -0.1770 2.2460 F 1 UNK -0.2045 2 C -3.7840 -0.7190 1.0450 C.ar 1 UNK 0.1365 3 C1 -2.9490 -0.4810 -0.0330 C.ar 1 UNK 0.0123 4 C2 -3.1950 -1.0380 -1.2760 C.ar 1 UNK -0.0016 5 C3 -4.3110 -1.8570 -1.4470 C.ar 1 UNK -0.0002 6 C4 -5.1630 -2.1070 -0.3710 C.ar 1 UNK 0.0023 7 C5 -4.9000 -1.5380 0.8750 C.ar 1 UNK 0.0293 8 O -1.8690 1.6120 -1.9650 O.2 1 UNK -0.3000 9 C6 -1.7900 1.6380 -0.7420 C.2 1 UNK 0.1334 10 C7 -1.7370 0.4070 0.1480 C.3 1 UNK 0.0888 11 H -1.7660 2.6070 -0.2220 H 1 UNK 0.1036 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 11 1 11 9 10 1 @MOLECULE FDBF03389_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.5380 -0.1770 2.2460 F 1 UNK -0.2045 2 C -3.7840 -0.7190 1.0450 C.ar 1 UNK 0.1362 3 C1 -2.9490 -0.4810 -0.0330 C.ar 1 UNK 0.0084 4 C2 -3.1950 -1.0380 -1.2760 C.ar 1 UNK -0.0019 5 C3 -4.3110 -1.8570 -1.4470 C.ar 1 UNK -0.0002 6 C4 -5.1630 -2.1070 -0.3710 C.ar 1 UNK 0.0023 7 C5 -4.9000 -1.5380 0.8750 C.ar 1 UNK 0.0293 8 O -1.8690 1.6120 -1.9650 O.2 1 UNK -0.2883 9 C6 -1.7900 1.6380 -0.7420 C.2 1 UNK 0.2071 10 C7 -1.7370 0.4070 0.1480 C.3 1 UNK 0.0674 11 H -0.7940 -0.1220 -0.0530 H 1 UNK 0.0442 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 1 11 10 11 1 @MOLECULE FDBF03390_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8470 6.3150 -0.0660 C.ar 1 UNK 0.0383 2 C1 10.6180 6.9730 0.0440 C.ar 1 UNK 0.0031 3 C2 9.4280 6.2490 0.1480 C.ar 1 UNK -0.0004 4 C3 9.4630 4.8540 0.1420 C.ar 1 UNK -0.0052 5 C4 10.6860 4.1870 0.0210 C.ar 1 UNK -0.0060 6 C5 11.8740 4.9150 -0.0890 C.ar 1 UNK 0.1879 7 O 13.0810 4.2360 -0.2240 O.3 1 UNK -0.2872 8 C6 14.1590 9.2500 -0.6510 C.ar 1 UNK 0.0002 9 C7 13.0050 8.4670 -0.5600 C.ar 1 UNK 0.0001 10 C8 13.0840 7.1310 -0.1570 C.ar 1 UNK 0.0033 11 C9 14.3330 6.5880 0.1580 C.ar 1 UNK 0.0067 12 C10 15.4930 7.3630 0.0680 C.ar 1 UNK 0.0798 13 C11 15.4030 8.6970 -0.3380 C.ar 1 UNK 0.0066 14 C12 16.8360 6.7590 0.4070 C.2 1 UNK 0.3878 15 O1 17.8670 7.4790 0.3190 O.co2 1 UNK -0.2406 16 O2 16.8860 5.5520 0.7680 O.co2 1 UNK -0.2406 17 H 10.7190 3.0880 0.0120 H 1 UNK 0.0662 @BOND 1 1 10 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 17 1 9 6 7 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 14 1 17 14 15 ar 18 14 16 ar @MOLECULE FDBF03393_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3770 -1.3100 -1.6700 N.3 1 UNK -0.2188 2 C -3.3840 -1.4420 -0.6050 C.3 1 UNK 0.0695 3 C1 -2.7720 -0.8110 0.6490 C.3 1 UNK 0.0301 4 C2 -1.2840 -0.8100 0.3410 C.3 1 UNK 0.0767 5 C3 -1.2710 -0.5030 -1.1460 C.3 1 UNK 0.1002 6 C4 -4.7180 -0.8140 -0.9860 C.3 1 UNK -0.0089 7 S -0.3640 0.4060 1.3160 S.3 1 UNK -0.0815 8 H -5.4480 -0.9120 -0.1700 H 1 UNK 0.0327 @BOND 1 1 5 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 7 1 8 6 8 1 @MOLECULE FDBF03393_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3770 -1.3100 -1.6700 N.3 1 UNK -0.2185 2 C -3.3840 -1.4420 -0.6050 C.3 1 UNK 0.0737 3 C1 -2.7720 -0.8110 0.6490 C.3 1 UNK 0.0293 4 C2 -1.2840 -0.8100 0.3410 C.3 1 UNK 0.0626 5 C3 -1.2710 -0.5030 -1.1460 C.3 1 UNK 0.0991 6 C4 -4.7180 -0.8140 -0.9860 C.3 1 UNK 0.0188 7 S -0.3640 0.4060 1.3160 S.3 1 UNK -0.1673 8 H 0.6450 0.2600 0.9050 H 1 UNK 0.1023 @BOND 1 1 5 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 7 1 8 7 8 1 @MOLECULE FDBF03394_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2220 -1.0670 -1.5080 O.2 1 UNK -0.2774 2 C -4.5070 -0.2670 -0.6240 C.2 1 UNK 0.2237 3 N -3.6210 0.5610 0.0790 N.am 1 UNK -0.1826 4 C1 0.5260 0.8550 -0.3660 C.ar 1 UNK -0.0042 5 C2 -0.1280 1.6460 0.5760 C.ar 1 UNK -0.0206 6 C3 -1.5120 1.5470 0.7240 C.ar 1 UNK 0.0123 7 C4 -2.2370 0.6580 -0.0690 C.ar 1 UNK 0.0728 8 C5 -1.5790 -0.1330 -1.0110 C.ar 1 UNK 0.0166 9 C6 -0.1950 -0.0340 -1.1590 C.ar 1 UNK 0.0010 10 C7 0.6240 2.6060 1.4380 C.3 1 UNK 0.0311 11 H -5.5680 -0.1590 -0.3520 H 1 UNK 0.1273 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 7 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03394_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2220 -1.0670 -1.5080 O.2 1 UNK -0.2629 2 C -4.5070 -0.2670 -0.6240 C.2 1 UNK 0.3247 3 N -3.6210 0.5610 0.0790 N.am 1 UNK -0.1715 4 C1 0.5260 0.8550 -0.3660 C.ar 1 UNK -0.0489 5 C2 -0.1280 1.6460 0.5760 C.ar 1 UNK -0.0283 6 C3 -1.5120 1.5470 0.7240 C.ar 1 UNK 0.0118 7 C4 -2.2370 0.6580 -0.0690 C.ar 1 UNK 0.0735 8 C5 -1.5790 -0.1330 -1.0110 C.ar 1 UNK 0.0160 9 C6 -0.1950 -0.0340 -1.1590 C.ar 1 UNK -0.0073 10 C7 0.6240 2.6060 1.4380 C.3 1 UNK 0.0304 11 H 1.6160 0.9180 -0.4990 H 1 UNK 0.0627 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 4 9 ar 5 4 11 1 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03395_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2220 -1.0670 -1.5080 O.2 1 UNK -0.2686 2 C -4.5070 -0.2670 -0.6240 C.2 1 UNK 0.2611 3 N -3.6210 0.5610 0.0790 N.am 1 UNK -0.2301 4 C1 -5.9400 -0.1210 -0.2570 C.ar 1 UNK 0.0509 5 C2 -6.4790 -0.8980 0.7480 C.ar 1 UNK -0.0174 6 C3 -7.8260 -0.7410 1.0740 C.ar 1 UNK -0.0041 7 C4 -8.6060 0.1890 0.3870 C.ar 1 UNK -0.0003 8 C5 -8.0390 0.9620 -0.6260 C.ar 1 UNK 0.0001 9 C6 -6.6910 0.8060 -0.9520 C.ar 1 UNK 0.0042 10 C7 -5.6660 -1.9010 1.5000 C.3 1 UNK 0.0312 11 H -2.5300 0.6380 -0.0380 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 11 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03395_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8330 2.0980 0.3540 C.3 1 UNK 0.0305 2 C1 2.0980 1.3170 0.0030 C.ar 1 UNK -0.0251 3 C2 3.3140 1.9980 -0.1530 C.ar 1 UNK -0.0489 4 C3 4.4800 1.2800 -0.4310 C.ar 1 UNK -0.0086 5 C4 4.4430 -0.1070 -0.5720 C.ar 1 UNK -0.0005 6 C5 3.2250 -0.7770 -0.4400 C.ar 1 UNK 0.0043 7 C6 2.0500 -0.0750 -0.1570 C.ar 1 UNK 0.0521 8 C7 0.7700 -0.8740 -0.0370 C.2 1 UNK 0.2838 9 N -0.3400 -0.2800 0.1660 N.am 1 UNK -0.0837 10 O 0.8400 -2.1160 -0.1490 O.2 1 UNK -0.2667 11 H 3.3940 3.0910 -0.0640 H 1 UNK 0.0627 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 11 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 10 2 11 8 9 am @MOLECULE FDBF03395_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8330 2.0980 0.3540 C.3 1 UNK 0.0312 2 C1 2.0980 1.3170 0.0030 C.ar 1 UNK -0.0174 3 C2 3.3140 1.9980 -0.1530 C.ar 1 UNK -0.0041 4 C3 4.4800 1.2800 -0.4310 C.ar 1 UNK -0.0003 5 C4 4.4430 -0.1070 -0.5720 C.ar 1 UNK 0.0001 6 C5 3.2250 -0.7770 -0.4400 C.ar 1 UNK 0.0042 7 C6 2.0500 -0.0750 -0.1570 C.ar 1 UNK 0.0509 8 C7 0.7700 -0.8740 -0.0370 C.2 1 UNK 0.2611 9 N -0.3400 -0.2800 0.1660 N.am 1 UNK -0.2301 10 O 0.8400 -2.1160 -0.1490 O.2 1 UNK -0.2686 11 H -1.3160 -0.7740 0.2800 H 1 UNK 0.1731 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 8 10 2 10 8 9 am 11 9 11 1 @MOLECULE FDBF03396_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 8.7070 0.7850 0.1750 Cl 1 UNK -0.0823 2 C 6.9980 0.5780 0.1610 C.ar 1 UNK 0.0575 3 C1 6.4500 -0.6920 -0.0110 C.ar 1 UNK 0.0108 4 C2 5.0550 -0.8930 -0.0200 C.ar 1 UNK 0.0222 5 C3 4.5450 -2.2770 -0.3690 C.3 1 UNK 0.1755 6 O 3.8930 -2.2670 -1.6400 O.3 1 UNK -0.2183 7 C4 3.6340 -2.9200 0.6740 C.3 1 UNK 0.0393 8 C5 2.2430 -2.2990 0.7640 C.3 1 UNK 0.0248 9 C6 2.2830 -0.8550 1.2390 C.3 1 UNK 0.0980 10 N 2.7890 0.0900 0.2280 N.am 1 UNK -0.2619 11 C7 4.2130 0.2230 0.1600 C.ar 1 UNK 0.0520 12 C8 4.7800 1.5030 0.3090 C.ar 1 UNK 0.0155 13 C9 6.1630 1.6770 0.3130 C.ar 1 UNK 0.0127 14 C10 1.9800 0.9390 -0.5440 C.2 1 UNK 0.2074 15 O1 2.3650 1.7400 -1.3950 O.2 1 UNK -0.2789 16 H 0.8900 0.8760 -0.4100 H 1 UNK 0.1257 @BOND 1 1 2 1 2 2 3 ar 3 2 13 ar 4 3 4 ar 5 4 5 1 6 4 11 ar 7 5 6 1 8 5 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 14 am 13 10 11 1 14 11 12 ar 15 12 13 ar 16 14 15 2 17 14 16 1 @MOLECULE FDBF03397_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5980 2.9460 -0.2910 O.2 1 UNK -0.2683 2 C 5.0690 1.8400 0.0580 C.2 1 UNK 0.2679 3 N 6.3770 1.7590 0.5690 N.am 1 UNK -0.1997 4 C1 7.2460 2.9030 0.7260 C.3 1 UNK 0.1388 5 N1 2.6810 -0.8240 -0.0560 N.ar 1 UNK -0.2741 6 N2 3.7810 -1.5920 -0.1620 N.ar 1 UNK -0.1709 7 C2 4.7780 -0.7040 -0.1320 C.ar 1 UNK 0.1260 8 C3 4.3210 0.6220 -0.0090 C.ar 1 UNK 0.0943 9 C4 2.9530 0.5110 0.0390 C.ar 1 UNK 0.0969 10 H 1.6790 -1.2790 -0.0510 H 1 UNK 0.1890 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 1 5 5 6 ar 6 5 10 1 7 5 9 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF03398_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5570 1.2600 0.9090 C.3 1 UNK 0.1471 2 C1 -1.8060 -0.1720 0.4470 C.3 1 UNK 0.0875 3 O -0.5020 -0.6060 -1.5510 O.2 1 UNK -0.2719 4 C2 -0.6220 -0.7330 -0.3350 C.2 1 UNK 0.2588 5 N 0.3030 -1.3530 0.4930 N.am 1 UNK -0.0880 6 O1 -1.3290 2.1070 -0.2120 O.3 1 UNK -0.3509 7 C3 -1.1290 3.4550 0.1880 C.3 1 UNK 0.1741 8 H -2.7020 -0.2470 -0.1860 H 1 UNK 0.0434 @BOND 1 1 6 1 2 1 2 1 3 2 4 1 4 2 8 1 5 3 4 2 6 4 5 am 7 6 7 1 @MOLECULE FDBF03398_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5570 1.2600 0.9090 C.3 1 UNK 0.1519 2 C1 -1.8060 -0.1720 0.4470 C.3 1 UNK 0.1185 3 O -0.5020 -0.6060 -1.5510 O.2 1 UNK -0.2735 4 C2 -0.6220 -0.7330 -0.3350 C.2 1 UNK 0.2405 5 N 0.3030 -1.3530 0.4930 N.am 1 UNK -0.2338 6 O1 -1.3290 2.1070 -0.2120 O.3 1 UNK -0.3506 7 C3 -1.1290 3.4550 0.1880 C.3 1 UNK 0.1741 8 H 1.2400 -1.7900 0.1170 H 1 UNK 0.1728 @BOND 1 1 6 1 2 1 2 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 8 1 7 6 7 1 @MOLECULE FDBF03399_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0609 2 C1 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2613 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2021 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2737 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2375 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1980 11 H 7.3960 2.3560 0.4220 H 1 UNK 0.0410 @BOND 1 1 9 1 2 1 11 1 3 2 3 1 4 3 5 1 5 3 10 1 6 4 5 2 7 5 6 am 8 6 7 1 9 8 9 2 10 9 10 am @MOLECULE FDBF03399_H_2 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0964 2 C1 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0048 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1685 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2021 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1386 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2423 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1981 11 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0335 @BOND 1 1 9 1 2 2 3 1 3 2 11 1 4 3 5 1 5 3 10 1 6 4 5 2 7 5 6 am 8 6 7 1 9 8 9 2 10 9 10 am @MOLECULE FDBF03399_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0964 2 C1 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2423 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1978 11 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0558 @BOND 1 1 9 1 2 2 3 1 3 3 5 1 4 3 10 1 5 4 5 2 6 5 6 am 7 6 7 1 8 7 11 1 9 8 9 2 10 9 10 am @MOLECULE FDBF03399_H_4 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0964 2 C1 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0334 3 C2 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1728 4 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2715 5 C3 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2609 6 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2086 7 C4 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0896 8 O1 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 9 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2423 10 N1 6.1010 -0.0060 0.0640 N.am 1 UNK -0.1978 11 H 1.1270 -1.4960 0.0290 H 1 UNK 0.0558 @BOND 1 1 9 1 2 2 3 1 3 3 5 1 4 3 10 1 5 4 5 2 6 5 6 am 7 6 7 1 8 7 11 1 9 8 9 2 10 9 10 am @MOLECULE FDBF03399_H_5 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5340 -1.9270 -0.0010 C.3 1 UNK 0.0896 2 C1 -1.5570 1.2600 0.9090 C.3 1 UNK 0.0334 3 C2 -1.8060 -0.1720 0.4470 C.3 1 UNK 0.1728 4 O -4.5370 -0.6520 1.3060 O.2 1 UNK -0.2733 5 C3 -4.2510 -0.5030 0.1210 C.2 1 UNK 0.2423 6 N -2.9790 -0.2710 -0.3820 N.am 1 UNK -0.1978 7 C4 -5.2990 -0.5340 -0.9590 C.3 1 UNK 0.0964 8 O1 -0.5020 -0.6060 -1.5510 O.2 1 UNK -0.2715 9 C5 -0.6220 -0.7330 -0.3350 C.2 1 UNK 0.2609 10 N1 0.3030 -1.3530 0.4930 N.am 1 UNK -0.2086 11 H 2.3570 -1.1970 -0.0020 H 1 UNK 0.0558 @BOND 1 1 11 1 2 1 10 1 3 2 3 1 4 3 6 1 5 3 9 1 6 4 5 2 7 5 7 1 8 5 6 am 9 8 9 2 10 9 10 am @MOLECULE FDBF03399_H_6 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5340 -1.9270 -0.0010 C.3 1 UNK 0.1386 2 C1 -1.5570 1.2600 0.9090 C.3 1 UNK 0.0048 3 C2 -1.8060 -0.1720 0.4470 C.3 1 UNK 0.1685 4 O -4.5370 -0.6520 1.3060 O.2 1 UNK -0.2733 5 C3 -4.2510 -0.5030 0.1210 C.2 1 UNK 0.2423 6 N -2.9790 -0.2710 -0.3820 N.am 1 UNK -0.1981 7 C4 -5.2990 -0.5340 -0.9590 C.3 1 UNK 0.0964 8 O1 -0.5020 -0.6060 -1.5510 O.2 1 UNK -0.2715 9 C5 -0.6220 -0.7330 -0.3350 C.2 1 UNK 0.2609 10 N1 0.3030 -1.3530 0.4930 N.am 1 UNK -0.2021 11 H -1.3810 1.9140 0.0430 H 1 UNK 0.0335 @BOND 1 1 10 1 2 2 11 1 3 2 3 1 4 3 6 1 5 3 9 1 6 4 5 2 7 5 7 1 8 5 6 am 9 8 9 2 10 9 10 am @MOLECULE FDBF03400_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5340 -1.9270 -0.0010 C.3 1 UNK 0.0896 2 C1 -1.5570 1.2600 0.9090 C.3 1 UNK 0.1519 3 C2 -1.8060 -0.1720 0.4470 C.3 1 UNK 0.1188 4 O -0.5020 -0.6060 -1.5510 O.2 1 UNK -0.2733 5 C3 -0.6220 -0.7330 -0.3350 C.2 1 UNK 0.2436 6 N 0.3030 -1.3530 0.4930 N.am 1 UNK -0.2100 7 O1 -1.3290 2.1070 -0.2120 O.3 1 UNK -0.3506 8 C4 -1.1290 3.4550 0.1880 C.3 1 UNK 0.1741 9 H 2.3570 -1.1970 -0.0020 H 1 UNK 0.0558 @BOND 1 1 9 1 2 1 6 1 3 2 7 1 4 2 3 1 5 3 5 1 6 4 5 2 7 5 6 am 8 7 8 1 @MOLECULE FDBF03400_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5340 -1.9270 -0.0010 C.3 1 UNK 0.1385 2 C1 -1.5570 1.2600 0.9090 C.3 1 UNK 0.1471 3 C2 -1.8060 -0.1720 0.4470 C.3 1 UNK 0.0858 4 O -0.5020 -0.6060 -1.5510 O.2 1 UNK -0.2736 5 C3 -0.6220 -0.7330 -0.3350 C.2 1 UNK 0.2394 6 N 0.3030 -1.3530 0.4930 N.am 1 UNK -0.2037 7 O1 -1.3290 2.1070 -0.2120 O.3 1 UNK -0.3509 8 C4 -1.1290 3.4550 0.1880 C.3 1 UNK 0.1741 9 H -2.7020 -0.2470 -0.1860 H 1 UNK 0.0434 @BOND 1 1 6 1 2 2 7 1 3 2 3 1 4 3 5 1 5 3 9 1 6 4 5 2 7 5 6 am 8 7 8 1 @MOLECULE FDBF03401_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7020 0.1500 -0.4370 C.ar 1 UNK 0.0571 2 C1 -2.3460 -1.0690 -0.2250 C.ar 1 UNK 0.0144 3 C2 -3.7210 -1.1010 0.0050 C.ar 1 UNK -0.0070 4 C3 -4.4470 0.0870 0.0220 C.ar 1 UNK -0.0450 5 C4 -3.8090 1.3060 -0.1890 C.ar 1 UNK -0.0070 6 C5 -2.4340 1.3370 -0.4190 C.ar 1 UNK 0.0144 7 O 1.8010 0.9010 -1.0880 O.3 1 UNK -0.4324 8 C6 1.9160 -0.4880 -0.7500 C.3 1 UNK 0.2320 9 C7 0.4960 -1.0090 -0.8150 C.3 1 UNK 0.1489 10 N -0.2980 0.1820 -0.6720 N.am 1 UNK -0.2212 11 C8 0.4970 1.3020 -0.9010 C.2 1 UNK 0.4088 12 O1 0.1770 2.4810 -0.9720 O.2 1 UNK -0.2258 13 H -5.5310 0.0620 0.2040 H 1 UNK 0.0630 @BOND 1 1 10 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 13 1 8 5 6 ar 9 7 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 am 14 11 12 2 @MOLECULE FDBF03401_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7020 0.1500 -0.4370 C.ar 1 UNK 0.0571 2 C1 -2.3460 -1.0690 -0.2250 C.ar 1 UNK 0.0150 3 C2 -3.7210 -1.1010 0.0050 C.ar 1 UNK 0.0013 4 C3 -4.4470 0.0870 0.0220 C.ar 1 UNK 0.0001 5 C4 -3.8090 1.3060 -0.1890 C.ar 1 UNK 0.0013 6 C5 -2.4340 1.3370 -0.4190 C.ar 1 UNK 0.0150 7 O 1.8010 0.9010 -1.0880 O.3 1 UNK -0.4405 8 C6 1.9160 -0.4880 -0.7500 C.3 1 UNK 0.1697 9 C7 0.4960 -1.0090 -0.8150 C.3 1 UNK 0.1407 10 N -0.2980 0.1820 -0.6720 N.am 1 UNK -0.2217 11 C8 0.4970 1.3020 -0.9010 C.2 1 UNK 0.4084 12 O1 0.1770 2.4810 -0.9720 O.2 1 UNK -0.2258 13 H 2.3630 -0.5740 0.2520 H 1 UNK 0.0796 @BOND 1 1 10 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 10 11 am 14 11 12 2 @MOLECULE FDBF03402_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7020 0.1500 -0.4370 C.ar 1 UNK -0.0450 2 C1 -2.3460 -1.0690 -0.2250 C.ar 1 UNK -0.0071 3 C2 -3.7210 -1.1010 0.0050 C.ar 1 UNK 0.0143 4 C3 -4.4470 0.0870 0.0220 C.ar 1 UNK 0.0539 5 C4 -3.8090 1.3060 -0.1890 C.ar 1 UNK 0.0143 6 C5 -2.4340 1.3370 -0.4190 C.ar 1 UNK -0.0071 7 O -8.6550 0.2550 0.6210 O.3 1 UNK -0.3426 8 C6 -7.8080 0.9980 1.4840 C.3 1 UNK 0.1646 9 C7 -6.5200 1.2820 0.7380 C.3 1 UNK 0.1303 10 N -5.8700 0.0540 0.2610 N.am 1 UNK -0.2540 11 C8 -6.6590 -1.0440 -0.1210 C.2 1 UNK 0.2596 12 O1 -6.2820 -2.0190 -0.7750 O.2 1 UNK -0.2718 13 C9 -8.1020 -1.0150 0.3700 C.3 1 UNK 0.2275 14 H -0.6180 0.1750 -0.6190 H 1 UNK 0.0630 @BOND 1 1 14 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 10 1 8 5 6 ar 9 7 13 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 am 14 11 12 2 15 11 13 1 @MOLECULE FDBF03403_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5350 -0.6070 0.6360 C.3 1 UNK 0.0193 2 C1 -1.7020 0.1500 -0.4370 C.ar 1 UNK 0.0571 3 C2 -2.3460 -1.0690 -0.2250 C.ar 1 UNK 0.0150 4 C3 -3.7210 -1.1010 0.0050 C.ar 1 UNK 0.0013 5 C4 -4.4470 0.0870 0.0220 C.ar 1 UNK 0.0001 6 C5 -3.8090 1.3060 -0.1890 C.ar 1 UNK 0.0013 7 C6 -2.4340 1.3370 -0.4190 C.ar 1 UNK 0.0150 8 O 1.8010 0.9010 -1.0880 O.3 1 UNK -0.4366 9 C7 1.9160 -0.4880 -0.7500 C.3 1 UNK 0.1864 10 C8 0.4960 -1.0090 -0.8150 C.3 1 UNK 0.1447 11 N -0.2980 0.1820 -0.6720 N.am 1 UNK -0.2214 12 C9 0.4970 1.3020 -0.9010 C.2 1 UNK 0.4087 13 O1 0.1770 2.4810 -0.9720 O.2 1 UNK -0.2258 14 H 3.5660 -0.2230 0.6460 H 1 UNK 0.0350 @BOND 1 1 9 1 2 1 14 1 3 2 11 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 am 15 12 13 2 @MOLECULE FDBF03403_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5350 -0.6070 0.6360 C.3 1 UNK 0.0493 2 C1 -1.7020 0.1500 -0.4370 C.ar 1 UNK 0.0571 3 C2 -2.3460 -1.0690 -0.2250 C.ar 1 UNK 0.0144 4 C3 -3.7210 -1.1010 0.0050 C.ar 1 UNK -0.0070 5 C4 -4.4470 0.0870 0.0220 C.ar 1 UNK -0.0450 6 C5 -3.8090 1.3060 -0.1890 C.ar 1 UNK -0.0070 7 C6 -2.4340 1.3370 -0.4190 C.ar 1 UNK 0.0144 8 O 1.8010 0.9010 -1.0880 O.3 1 UNK -0.4363 9 C7 1.9160 -0.4880 -0.7500 C.3 1 UNK 0.1907 10 C8 0.4960 -1.0090 -0.8150 C.3 1 UNK 0.1450 11 N -0.2980 0.1820 -0.6720 N.am 1 UNK -0.2214 12 C9 0.4970 1.3020 -0.9010 C.2 1 UNK 0.4087 13 O1 0.1770 2.4810 -0.9720 O.2 1 UNK -0.2258 14 H -5.5310 0.0620 0.2040 H 1 UNK 0.0630 @BOND 1 1 9 1 2 2 11 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 14 1 9 6 7 ar 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 am 15 12 13 2 @MOLECULE FDBF03404_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5350 -0.6070 0.6360 C.3 1 UNK 0.0899 2 Cl 10.3710 0.0400 0.0930 Cl 1 UNK -0.0752 3 C1 8.6720 0.1830 0.2770 C.ar 1 UNK 0.0871 4 S 7.6680 -1.1900 0.0860 S.2 1 UNK -0.0709 5 C2 6.2960 -0.2510 0.4010 C.ar 1 UNK 0.0852 6 C3 6.5490 1.0540 0.6440 C.ar 1 UNK 0.0125 7 C4 7.9480 1.3170 0.5730 C.ar 1 UNK 0.0186 8 O 4.8610 -2.1150 0.1220 O.2 1 UNK -0.2678 9 C5 4.9870 -0.9170 0.3830 C.2 1 UNK 0.2705 10 N 3.8780 -0.1060 0.6480 N.am 1 UNK -0.2059 11 H 2.0870 -0.5210 -0.3650 H 1 UNK 0.0558 @BOND 1 1 11 1 2 1 10 1 3 2 3 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF03405_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5350 -0.6070 0.6360 C.3 1 UNK 0.1609 2 C1 -1.7020 0.1500 -0.4370 C.ar 1 UNK 0.0571 3 C2 -2.3460 -1.0690 -0.2250 C.ar 1 UNK 0.0144 4 C3 -3.7210 -1.1010 0.0050 C.ar 1 UNK -0.0070 5 C4 -4.4470 0.0870 0.0220 C.ar 1 UNK -0.0450 6 C5 -3.8090 1.3060 -0.1890 C.ar 1 UNK -0.0070 7 C6 -2.4340 1.3370 -0.4190 C.ar 1 UNK 0.0144 8 O 1.8010 0.9010 -1.0880 O.3 1 UNK -0.4344 9 C7 1.9160 -0.4880 -0.7500 C.3 1 UNK 0.2122 10 C8 0.4960 -1.0090 -0.8150 C.3 1 UNK 0.1469 11 N -0.2980 0.1820 -0.6720 N.am 1 UNK -0.2213 12 C9 0.4970 1.3020 -0.9010 C.2 1 UNK 0.4088 13 O1 0.1770 2.4810 -0.9720 O.2 1 UNK -0.2258 14 O2 4.8610 -2.1150 0.1220 O.2 1 UNK -0.2633 15 C10 4.9870 -0.9170 0.3830 C.2 1 UNK 0.3202 16 N1 3.8780 -0.1060 0.6480 N.am 1 UNK -0.1938 17 H -5.5310 0.0620 0.2040 H 1 UNK 0.0630 @BOND 1 1 9 1 2 1 16 1 3 2 11 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 17 1 10 6 7 ar 11 8 12 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 am 16 12 13 2 17 14 15 2 18 15 16 am @MOLECULE FDBF03405_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5350 -0.6070 0.6360 C.3 1 UNK 0.1601 2 C1 -1.7020 0.1500 -0.4370 C.ar 1 UNK 0.0571 3 C2 -2.3460 -1.0690 -0.2250 C.ar 1 UNK 0.0150 4 C3 -3.7210 -1.1010 0.0050 C.ar 1 UNK 0.0013 5 C4 -4.4470 0.0870 0.0220 C.ar 1 UNK 0.0001 6 C5 -3.8090 1.3060 -0.1890 C.ar 1 UNK 0.0013 7 C6 -2.4340 1.3370 -0.4190 C.ar 1 UNK 0.0150 8 O 1.8010 0.9010 -1.0880 O.3 1 UNK -0.4344 9 C7 1.9160 -0.4880 -0.7500 C.3 1 UNK 0.2121 10 C8 0.4960 -1.0090 -0.8150 C.3 1 UNK 0.1469 11 N -0.2980 0.1820 -0.6720 N.am 1 UNK -0.2213 12 C9 0.4970 1.3020 -0.9010 C.2 1 UNK 0.4088 13 O1 0.1770 2.4810 -0.9720 O.2 1 UNK -0.2258 14 O2 4.8610 -2.1150 0.1220 O.2 1 UNK -0.2778 15 C10 4.9870 -0.9170 0.3830 C.2 1 UNK 0.2196 16 N1 3.8780 -0.1060 0.6480 N.am 1 UNK -0.2048 17 H 5.9670 -0.4180 0.3960 H 1 UNK 0.1269 @BOND 1 1 9 1 2 1 16 1 3 2 11 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 am 15 12 13 2 16 14 15 2 17 15 17 1 18 15 16 am @MOLECULE FDBF03406_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.6550 0.2550 0.6210 O.3 1 UNK -0.3426 2 C -7.8080 0.9980 1.4840 C.3 1 UNK 0.1640 3 C1 -6.5200 1.2820 0.7380 C.3 1 UNK 0.1217 4 N -5.8700 0.0540 0.2610 N.am 1 UNK -0.2999 5 C2 -6.6590 -1.0440 -0.1210 C.2 1 UNK 0.2528 6 O1 -6.2820 -2.0190 -0.7750 O.2 1 UNK -0.2724 7 C3 -8.1020 -1.0150 0.3700 C.3 1 UNK 0.2269 8 H -4.7850 0.0790 0.0790 H 1 UNK 0.1496 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 am 6 4 8 1 7 5 6 2 8 5 7 1 @MOLECULE FDBF03407_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.7510 -0.9730 -0.0430 N.pl3 1 UNK -0.2835 2 C -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0535 3 C1 -6.7470 -2.0220 -0.7140 C.3 1 UNK 0.0172 4 C2 -6.0060 -2.9610 0.2230 C.3 1 UNK 0.0229 5 C3 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0933 6 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2121 7 C4 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2199 8 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2121 9 C5 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1034 10 C6 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0414 11 C7 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1034 12 H -6.6530 -0.1570 0.4360 H 1 UNK 0.0525 @BOND 1 1 2 1 2 1 7 1 3 1 5 1 4 2 3 1 5 2 12 1 6 3 4 1 7 4 5 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03407_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.7510 -0.9730 -0.0430 N.pl3 1 UNK -0.2782 2 C -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0937 3 C1 -6.7470 -2.0220 -0.7140 C.3 1 UNK 0.0233 4 C2 -6.0060 -2.9610 0.2230 C.3 1 UNK 0.0233 5 C3 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0937 6 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2221 7 C4 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2196 8 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2121 9 C5 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1027 10 C6 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0314 11 C7 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.0411 12 H -0.4300 -0.0910 0.2360 H 1 UNK 0.0837 @BOND 1 1 2 1 2 1 7 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 @MOLECULE FDBF03407_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.7510 -0.9730 -0.0430 N.pl3 1 UNK -0.2782 2 C -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0937 3 C1 -6.7470 -2.0220 -0.7140 C.3 1 UNK 0.0233 4 C2 -6.0060 -2.9610 0.2230 C.3 1 UNK 0.0233 5 C3 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0937 6 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2127 7 C4 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2202 8 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2127 9 C5 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0950 10 C6 -1.6250 1.6250 -0.1860 C.ar 1 UNK -0.0065 11 C7 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.0950 12 H -0.8000 2.3520 -0.2320 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 7 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 12 1 13 10 11 ar @MOLECULE FDBF03408_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2168 2 C -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.1189 3 N1 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2331 4 C1 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1029 5 C2 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0583 6 C3 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1722 7 N2 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.1071 8 H -4.5340 -0.7930 -0.0530 H 1 UNK 0.1048 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 @MOLECULE FDBF03408_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2063 2 C -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2001 3 N1 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2230 4 C1 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0952 5 C2 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0091 6 C3 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1651 7 N2 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.1077 8 H -0.8000 2.3520 -0.2320 H 1 UNK 0.0675 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 7 1 @MOLECULE FDBF03408_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2078 2 C -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2001 3 N1 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2223 4 C1 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1036 5 C2 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0562 6 C3 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1474 7 N2 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.2487 8 H 0.0850 -1.2560 0.4930 H 1 UNK 0.1715 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 7 8 1 @MOLECULE FDBF03408_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6260 -0.0280 0.1290 N.pl3 1 UNK -0.2487 2 N1 -1.5600 0.9000 -0.0500 N.ar 1 UNK -0.2078 3 C -0.2260 1.0950 -0.0140 C.ar 1 UNK 0.1474 4 C1 0.3710 2.3360 -0.1100 C.ar 1 UNK 0.0562 5 C2 -0.4920 3.4040 -0.2480 C.ar 1 UNK 0.1036 6 N2 -1.8350 3.2820 -0.2910 N.ar 1 UNK -0.2223 7 C3 -2.2980 2.0200 -0.1890 C.ar 1 UNK 0.2001 8 H 1.7200 -0.1280 0.1840 H 1 UNK 0.1715 @BOND 1 1 3 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF03409_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.5770 1.4220 0.7150 O.3 1 UNK -0.2189 2 C -6.8540 0.0340 0.7620 C.3 1 UNK 0.1976 3 N -4.7510 -0.9730 -0.0430 N.3 1 UNK -0.2964 4 C1 -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0874 5 C2 -6.7470 -2.0220 -0.7140 C.3 1 UNK 0.0198 6 C3 -6.0060 -2.9610 0.2230 C.3 1 UNK 0.0185 7 C4 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0686 8 H -3.9050 -0.2700 -0.0820 H 1 UNK 0.1233 @BOND 1 1 2 1 2 2 4 1 3 3 4 1 4 3 8 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF03411_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.1356 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0829 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0496 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK 0.0080 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK -0.0024 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0034 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK -0.0078 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK -0.0345 9 N -0.1360 -0.1990 0.2850 N.3 1 UNK -0.1262 10 H 5.3500 -2.6400 -0.3950 H 1 UNK 0.0639 @BOND 1 1 9 1 2 1 5 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 10 1 @MOLECULE FDBF03411_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.1104 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0823 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0574 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK 0.0085 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK -0.0043 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0028 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK 0.0006 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK 0.0114 9 N -0.1360 -0.1990 0.2850 N.3 1 UNK -0.2407 10 H -1.1570 0.1730 0.1160 H 1 UNK 0.1417 @BOND 1 1 9 1 2 1 5 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF03412_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6130 3.2120 -1.3780 C.3 1 UNK 0.0899 2 O -0.4920 3.5440 0.5460 O.2 1 UNK -0.2683 3 C1 -0.5340 2.5860 -0.2460 C.2 1 UNK 0.2675 4 N 0.4560 2.3620 -1.2100 N.am 1 UNK -0.2062 5 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2223 6 C2 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.1989 7 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2223 8 C3 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1068 9 C4 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0933 10 C5 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1068 11 H 2.4530 2.8450 -0.7710 H 1 UNK 0.0558 @BOND 1 1 4 1 2 1 11 1 3 2 3 2 4 3 4 am 5 3 9 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03412_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6130 3.2120 -1.3780 C.3 1 UNK 0.1388 2 O -0.4920 3.5440 0.5460 O.2 1 UNK -0.2683 3 C1 -0.5340 2.5860 -0.2460 C.2 1 UNK 0.2679 4 N 0.4560 2.3620 -1.2100 N.am 1 UNK -0.1997 5 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2331 6 C2 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.1174 7 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2331 8 C3 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1060 9 C4 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0933 10 C5 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1060 11 H -4.5340 -0.7930 -0.0530 H 1 UNK 0.1047 @BOND 1 1 4 1 2 2 3 2 3 3 4 am 4 3 9 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03412_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6130 3.2120 -1.3780 C.3 1 UNK 0.1388 2 O -0.4920 3.5440 0.5460 O.2 1 UNK -0.2683 3 C1 -0.5340 2.5860 -0.2460 C.2 1 UNK 0.2672 4 N 0.4560 2.3620 -1.2100 N.am 1 UNK -0.1997 5 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2323 6 C2 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.1983 7 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2223 8 C3 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1061 9 C4 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0839 10 C5 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.0444 11 H -0.4300 -0.0910 0.2360 H 1 UNK 0.0839 @BOND 1 1 4 1 2 2 3 2 3 3 4 am 4 3 9 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 1 @MOLECULE FDBF03413_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6130 3.2120 -1.3780 C.3 1 UNK 0.1800 2 O -0.4920 3.5440 0.5460 O.2 1 UNK -0.2777 3 C1 -0.5340 2.5860 -0.2460 C.2 1 UNK 0.2199 4 N 0.4560 2.3620 -1.2100 N.am 1 UNK -0.2005 5 N1 3.5890 1.8260 -1.1390 N.ar 1 UNK -0.2273 6 C2 2.7620 2.7100 -0.5480 C.ar 1 UNK 0.1610 7 N2 2.8530 3.1920 0.7060 N.ar 1 UNK -0.2273 8 C3 3.8950 2.7200 1.4220 C.ar 1 UNK 0.1019 9 C4 4.8130 1.8120 0.9340 C.ar 1 UNK 0.0413 10 C5 4.6080 1.3960 -0.3660 C.ar 1 UNK 0.1019 11 H -1.3590 1.8590 -0.2010 H 1 UNK 0.1269 @BOND 1 1 4 1 2 1 6 1 3 2 3 2 4 3 4 am 5 3 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03414_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.0002 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0791 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0912 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK 0.0099 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK -0.0254 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0014 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK 0.0374 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK 0.1491 9 O 5.6030 -2.6930 -0.4450 O.3 1 UNK -0.4706 10 C7 5.9220 -3.1130 -1.7700 C.3 1 UNK 0.2525 11 H -0.0700 -0.5130 0.3460 H 1 UNK 0.0361 @BOND 1 1 5 1 2 1 11 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 11 9 10 1 @MOLECULE FDBF03415_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.7510 -0.9730 -0.0430 N.pl3 1 UNK -0.2834 2 C -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0535 3 C1 -6.7470 -2.0220 -0.7140 C.3 1 UNK 0.0172 4 C2 -6.0060 -2.9610 0.2230 C.3 1 UNK 0.0229 5 C3 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0933 6 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.1954 7 C4 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2211 8 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2120 9 C5 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1048 10 C6 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0584 11 C7 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1741 12 N3 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.1071 13 H -6.6530 -0.1570 0.4360 H 1 UNK 0.0525 @BOND 1 1 2 1 2 1 7 1 3 1 5 1 4 2 3 1 5 2 13 1 6 3 4 1 7 4 5 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 1 @MOLECULE FDBF03415_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.7510 -0.9730 -0.0430 N.pl3 1 UNK -0.2782 2 C -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0937 3 C1 -6.7470 -2.0220 -0.7140 C.3 1 UNK 0.0233 4 C2 -6.0060 -2.9610 0.2230 C.3 1 UNK 0.0233 5 C3 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0937 6 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.1960 7 C4 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2214 8 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2126 9 C5 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0963 10 C6 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0092 11 C7 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1662 12 N3 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.1077 13 H -0.8000 2.3520 -0.2320 H 1 UNK 0.0675 @BOND 1 1 2 1 2 1 7 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 13 1 13 10 11 ar 14 11 12 1 @MOLECULE FDBF03415_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.7510 -0.9730 -0.0430 N.pl3 1 UNK -0.2782 2 C -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0937 3 C1 -6.7470 -2.0220 -0.7140 C.3 1 UNK 0.0233 4 C2 -6.0060 -2.9610 0.2230 C.3 1 UNK 0.0233 5 C3 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0937 6 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.1974 7 C4 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2214 8 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2120 9 C5 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1048 10 C6 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0563 11 C7 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1485 12 N3 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.2487 13 H 0.0850 -1.2560 0.4930 H 1 UNK 0.1715 @BOND 1 1 2 1 2 1 7 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 14 12 13 1 @MOLECULE FDBF03416_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.1104 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0791 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0912 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK 0.0116 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK -0.0041 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK 0.0003 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK 0.0375 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK 0.1491 9 O 5.6030 -2.6930 -0.4450 O.3 1 UNK -0.4706 10 C7 5.9220 -3.1130 -1.7700 C.3 1 UNK 0.2525 11 N -0.1360 -0.1990 0.2850 N.3 1 UNK -0.2407 12 H -1.1570 0.1730 0.1160 H 1 UNK 0.1417 @BOND 1 1 11 1 2 1 5 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF03417_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.0883 2 N -4.7510 -0.9730 -0.0430 N.pl3 1 UNK -0.2782 3 C1 -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0937 4 C2 -6.7470 -2.0220 -0.7140 C.3 1 UNK 0.0233 5 C3 -6.0060 -2.9610 0.2230 C.3 1 UNK 0.0233 6 C4 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0937 7 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.1972 8 C5 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2214 9 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2120 10 C6 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1048 11 C7 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0565 12 C8 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1517 13 N3 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.2248 14 H 1.2120 -1.7870 0.3660 H 1 UNK 0.0558 @BOND 1 1 13 1 2 1 14 1 3 2 3 1 4 2 8 1 5 2 6 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 1 @MOLECULE FDBF03417_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.1371 2 N -4.7510 -0.9730 -0.0430 N.pl3 1 UNK -0.2834 3 C1 -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0535 4 C2 -6.7470 -2.0220 -0.7140 C.3 1 UNK 0.0172 5 C3 -6.0060 -2.9610 0.2230 C.3 1 UNK 0.0229 6 C4 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0933 7 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.1972 8 C5 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2211 9 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2120 10 C6 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1048 11 C7 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0565 12 C8 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1520 13 N3 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.2183 14 H -6.6530 -0.1570 0.4360 H 1 UNK 0.0525 @BOND 1 1 13 1 2 2 3 1 3 2 8 1 4 2 6 1 5 3 4 1 6 3 14 1 7 4 5 1 8 5 6 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 1 @MOLECULE FDBF03417_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.1371 2 N -4.7510 -0.9730 -0.0430 N.pl3 1 UNK -0.2782 3 C1 -6.1370 -0.6470 -0.4020 C.3 1 UNK 0.0937 4 C2 -6.7470 -2.0220 -0.7140 C.3 1 UNK 0.0233 5 C3 -6.0060 -2.9610 0.2230 C.3 1 UNK 0.0233 6 C4 -4.5850 -2.4030 0.2260 C.3 1 UNK 0.0937 7 N1 -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.1978 8 C5 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2213 9 N2 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2126 10 C6 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0963 11 C7 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0074 12 C8 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1440 13 N3 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.2188 14 H -0.8000 2.3520 -0.2320 H 1 UNK 0.0674 @BOND 1 1 13 1 2 2 3 1 3 2 8 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 14 1 14 11 12 ar 15 12 13 1 @MOLECULE FDBF03418_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.1402 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0829 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0497 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK 0.0082 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK 0.0002 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0031 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK -0.0078 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK -0.0345 9 N -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2075 10 C7 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2001 11 N1 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2223 12 C8 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1036 13 C9 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0565 14 C10 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1511 15 N2 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.2154 16 H 5.3500 -2.6400 -0.3950 H 1 UNK 0.0639 @BOND 1 1 15 1 2 1 5 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 16 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 @MOLECULE FDBF03418_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.1402 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0823 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0574 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK 0.0088 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK 0.0002 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0025 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK 0.0006 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK 0.0114 9 N -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2186 10 C7 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.1189 11 N1 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2331 12 C8 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1028 13 C9 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0564 14 C10 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1504 15 N2 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.2154 16 H -4.5340 -0.7930 -0.0530 H 1 UNK 0.1048 @BOND 1 1 15 1 2 1 5 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 10 16 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 @MOLECULE FDBF03418_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.1402 2 Cl 5.0160 -1.8160 2.3700 Cl 1 UNK -0.0823 3 C1 3.8820 -2.0000 1.0830 C.ar 1 UNK 0.0574 4 C2 2.5360 -1.7250 1.3230 C.ar 1 UNK 0.0088 5 C3 1.6010 -1.8670 0.2970 C.ar 1 UNK 0.0002 6 C4 2.0130 -2.2840 -0.9690 C.ar 1 UNK -0.0025 7 C5 3.3600 -2.5590 -1.2080 C.ar 1 UNK 0.0006 8 C6 4.2940 -2.4170 -0.1820 C.ar 1 UNK 0.0114 9 N -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2082 10 C7 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2001 11 N1 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2230 12 C8 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0951 13 C9 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0073 14 C10 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1432 15 N2 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.2159 16 H -0.8000 2.3520 -0.2320 H 1 UNK 0.0674 @BOND 1 1 15 1 2 1 5 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 16 1 16 13 14 ar 17 14 15 1 @MOLECULE FDBF03419_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0880 0.0990 0.6270 N.3 1 UNK -0.2469 2 C 1.0300 -1.0090 0.4880 C.3 1 UNK 0.0685 3 C1 2.2540 -0.8790 1.4030 C.3 1 UNK 0.0171 4 C2 2.9880 0.4600 1.4360 C.3 1 UNK 0.0014 5 C3 3.2760 1.1630 0.1130 C.3 1 UNK 0.0000 6 C4 3.4610 0.2600 -1.0990 C.3 1 UNK 0.0000 7 C5 2.1370 -0.1710 -1.7260 C.3 1 UNK 0.0014 8 C6 1.4010 -1.2770 -0.9770 C.3 1 UNK 0.0171 9 H -0.7350 0.0820 -0.1020 H 1 UNK 0.1413 @BOND 1 1 9 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03420_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9970 0.0770 -0.3340 C.3 1 UNK 0.0629 2 N 0.0880 0.0990 0.6270 N.3 1 UNK -0.2240 3 C1 1.0300 -1.0090 0.4880 C.3 1 UNK 0.0724 4 C2 2.2540 -0.8790 1.4030 C.3 1 UNK 0.0174 5 C3 2.9880 0.4600 1.4360 C.3 1 UNK 0.0014 6 C4 3.2760 1.1630 0.1130 C.3 1 UNK 0.0000 7 C5 3.4610 0.2600 -1.0990 C.3 1 UNK 0.0000 8 C6 2.1370 -0.1710 -1.7260 C.3 1 UNK 0.0014 9 C7 1.4010 -1.2770 -0.9770 C.3 1 UNK 0.0174 10 H -1.5050 -0.8830 -0.1620 H 1 UNK 0.0510 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF03420_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9970 0.0770 -0.3340 C.3 1 UNK 0.0629 2 N 0.0880 0.0990 0.6270 N.3 1 UNK -0.2240 3 C1 1.0300 -1.0090 0.4880 C.3 1 UNK 0.0724 4 C2 2.2540 -0.8790 1.4030 C.3 1 UNK 0.0174 5 C3 2.9880 0.4600 1.4360 C.3 1 UNK 0.0014 6 C4 3.2760 1.1630 0.1130 C.3 1 UNK 0.0000 7 C5 3.4610 0.2600 -1.0990 C.3 1 UNK 0.0000 8 C6 2.1370 -0.1710 -1.7260 C.3 1 UNK 0.0014 9 C7 1.4010 -1.2770 -0.9770 C.3 1 UNK 0.0174 10 H -1.4300 1.0650 -0.1170 H 1 UNK 0.0510 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF03421_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0300 -1.0090 0.4880 C.3 1 UNK -0.0225 2 C1 2.2540 -0.8790 1.4030 C.3 1 UNK -0.0042 3 C2 2.9880 0.4600 1.4360 C.3 1 UNK -0.0003 4 C3 3.2760 1.1630 0.1130 C.3 1 UNK -0.0000 5 C4 3.4610 0.2600 -1.0990 C.3 1 UNK -0.0000 6 C5 2.1370 -0.1710 -1.7260 C.3 1 UNK -0.0003 7 C6 1.4010 -1.2770 -0.9770 C.3 1 UNK -0.0042 8 H 0.3210 -0.1750 0.5930 H 1 UNK 0.0316 @BOND 1 1 7 1 2 1 8 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF03423_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0810 -2.2440 0.5270 N.3 1 UNK -0.0762 2 C 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1235 3 C1 0.7520 -1.3040 0.9590 C.ar 1 UNK 0.0193 4 C2 -0.4650 -1.1350 0.2990 C.ar 1 UNK -0.0070 5 C3 -1.0080 -2.1860 -0.4410 C.ar 1 UNK -0.0450 6 C4 -0.3350 -3.4050 -0.5210 C.ar 1 UNK -0.0070 7 C5 0.8830 -3.5730 0.1390 C.ar 1 UNK 0.0193 8 C6 4.0210 -0.8690 -0.0160 C.3 1 UNK 0.1362 9 S 2.9690 -2.7360 1.7140 S.O2 1 UNK 0.0769 10 O 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1516 11 O1 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1516 12 H -1.9670 -2.0690 -0.9670 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 12 1 9 5 6 ar 10 6 7 ar 11 9 11 2 12 9 10 2 @MOLECULE FDBF03423_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0810 -2.2440 0.5270 N.3 1 UNK -0.0762 2 C 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1229 3 C1 0.7520 -1.3040 0.9590 C.ar 1 UNK 0.0116 4 C2 -0.4650 -1.1350 0.2990 C.ar 1 UNK -0.0437 5 C3 -1.0080 -2.1860 -0.4410 C.ar 1 UNK -0.0083 6 C4 -0.3350 -3.4050 -0.5210 C.ar 1 UNK 0.0008 7 C5 0.8830 -3.5730 0.1390 C.ar 1 UNK 0.0199 8 C6 4.0210 -0.8690 -0.0160 C.3 1 UNK 0.1362 9 S 2.9690 -2.7360 1.7140 S.O2 1 UNK 0.0769 10 O 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1516 11 O1 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1516 12 H -0.9840 -0.1680 0.3720 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 4 12 1 9 5 6 ar 10 6 7 ar 11 9 11 2 12 9 10 2 @MOLECULE FDBF03423_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0810 -2.2440 0.5270 N.3 1 UNK -0.0824 2 C 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1235 3 C1 0.7520 -1.3040 0.9590 C.ar 1 UNK 0.0200 4 C2 -0.4650 -1.1350 0.2990 C.ar 1 UNK 0.0014 5 C3 -1.0080 -2.1860 -0.4410 C.ar 1 UNK 0.0001 6 C4 -0.3350 -3.4050 -0.5210 C.ar 1 UNK 0.0014 7 C5 0.8830 -3.5730 0.1390 C.ar 1 UNK 0.0200 8 C6 4.0210 -0.8690 -0.0160 C.3 1 UNK 0.0898 9 S 2.9690 -2.7360 1.7140 S.O2 1 UNK 0.0765 10 O 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1516 11 O1 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1516 12 H 5.0230 -0.5350 -0.3260 H 1 UNK 0.0530 @BOND 1 1 8 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 12 1 11 9 11 2 12 9 10 2 @MOLECULE FDBF03424_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9950 -3.2120 -1.2500 C.3 1 UNK 0.1805 2 C1 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1036 3 C2 0.7520 -1.3040 0.9590 C.ar 1 UNK 0.0212 4 C3 -0.4650 -1.1350 0.2990 C.ar 1 UNK 0.0382 5 C4 -1.0080 -2.1860 -0.4410 C.ar 1 UNK 0.1382 6 C5 -0.3350 -3.4050 -0.5210 C.ar 1 UNK 0.0382 7 C6 0.8830 -3.5730 0.1390 C.ar 1 UNK 0.0212 8 O -2.1970 -2.0410 -1.0920 O.3 1 UNK -0.4799 9 S 2.9690 -2.7360 1.7140 S.3 1 UNK 0.0045 10 O1 3.0090 -1.8060 2.8260 O.3 1 UNK -0.0734 11 O2 3.1300 -4.1590 1.9480 O.3 1 UNK -0.0734 12 H -4.0540 -2.9180 -1.2850 H 1 UNK 0.0811 @BOND 1 1 12 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 5 8 1 9 5 6 ar 10 6 7 ar 11 9 11 1 12 9 10 1 @MOLECULE FDBF03424_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9950 -3.2120 -1.2500 C.3 1 UNK 0.2524 2 C1 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1030 3 C2 0.7520 -1.3040 0.9590 C.ar 1 UNK 0.0128 4 C3 -0.4650 -1.1350 0.2990 C.ar 1 UNK -0.0097 5 C4 -1.0080 -2.1860 -0.4410 C.ar 1 UNK 0.1310 6 C5 -0.3350 -3.4050 -0.5210 C.ar 1 UNK 0.0376 7 C6 0.8830 -3.5730 0.1390 C.ar 1 UNK 0.0212 8 O -2.1970 -2.0410 -1.0920 O.3 1 UNK -0.4720 9 S 2.9690 -2.7360 1.7140 S.3 1 UNK 0.0045 10 O1 3.0090 -1.8060 2.8260 O.3 1 UNK -0.0734 11 O2 3.1300 -4.1590 1.9480 O.3 1 UNK -0.0734 12 H -0.9840 -0.1680 0.3720 H 1 UNK 0.0661 @BOND 1 1 8 1 2 2 7 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 4 12 1 8 5 8 1 9 5 6 ar 10 6 7 ar 11 9 11 1 12 9 10 1 @MOLECULE FDBF03425_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4080 -0.4070 -0.4450 C.3 1 UNK -0.0055 2 N 4.0810 -2.2440 0.5270 N.3 1 UNK -0.0781 3 C1 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1235 4 C2 0.7520 -1.3040 0.9590 C.ar 1 UNK 0.0200 5 C3 -0.4650 -1.1350 0.2990 C.ar 1 UNK 0.0014 6 C4 -1.0080 -2.1860 -0.4410 C.ar 1 UNK 0.0001 7 C5 -0.3350 -3.4050 -0.5210 C.ar 1 UNK 0.0014 8 C6 0.8830 -3.5730 0.1390 C.ar 1 UNK 0.0200 9 C7 4.0210 -0.8690 -0.0160 C.3 1 UNK 0.1109 10 S 2.9690 -2.7360 1.7140 S.O2 1 UNK 0.0768 11 O 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1516 12 O1 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1516 13 H 5.4090 0.6180 -0.8440 H 1 UNK 0.0328 @BOND 1 1 13 1 2 1 9 1 3 2 9 1 4 2 10 1 5 3 8 ar 6 3 4 ar 7 3 10 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 10 12 2 13 10 11 2 @MOLECULE FDBF03425_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4080 -0.4070 -0.4450 C.3 1 UNK 0.0224 2 N 4.0810 -2.2440 0.5270 N.3 1 UNK -0.0778 3 C1 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1235 4 C2 0.7520 -1.3040 0.9590 C.ar 1 UNK 0.0193 5 C3 -0.4650 -1.1350 0.2990 C.ar 1 UNK -0.0070 6 C4 -1.0080 -2.1860 -0.4410 C.ar 1 UNK -0.0450 7 C5 -0.3350 -3.4050 -0.5210 C.ar 1 UNK -0.0070 8 C6 0.8830 -3.5730 0.1390 C.ar 1 UNK 0.0193 9 C7 4.0210 -0.8690 -0.0160 C.3 1 UNK 0.1155 10 S 2.9690 -2.7360 1.7140 S.O2 1 UNK 0.0768 11 O 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1516 12 O1 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1516 13 H -1.9670 -2.0690 -0.9670 H 1 UNK 0.0630 @BOND 1 1 9 1 2 2 9 1 3 2 10 1 4 3 8 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 5 6 ar 9 6 13 1 10 6 7 ar 11 7 8 ar 12 10 12 2 13 10 11 2 @MOLECULE FDBF03425_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4080 -0.4070 -0.4450 C.3 1 UNK 0.0224 2 N 4.0810 -2.2440 0.5270 N.3 1 UNK -0.0778 3 C1 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1229 4 C2 0.7520 -1.3040 0.9590 C.ar 1 UNK 0.0116 5 C3 -0.4650 -1.1350 0.2990 C.ar 1 UNK -0.0437 6 C4 -1.0080 -2.1860 -0.4410 C.ar 1 UNK -0.0083 7 C5 -0.3350 -3.4050 -0.5210 C.ar 1 UNK 0.0008 8 C6 0.8830 -3.5730 0.1390 C.ar 1 UNK 0.0199 9 C7 4.0210 -0.8690 -0.0160 C.3 1 UNK 0.1155 10 S 2.9690 -2.7360 1.7140 S.O2 1 UNK 0.0768 11 O 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1516 12 O1 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1516 13 H -0.9840 -0.1680 0.3720 H 1 UNK 0.0630 @BOND 1 1 9 1 2 2 9 1 3 2 10 1 4 3 8 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 5 6 ar 9 5 13 1 10 6 7 ar 11 7 8 ar 12 10 12 2 13 10 11 2 @MOLECULE FDBF03426_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9950 -3.2120 -1.2500 C.3 1 UNK 0.2525 2 C1 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1022 3 C2 0.7520 -1.3040 0.9590 C.ar 1 UNK 0.0212 4 C3 -0.4650 -1.1350 0.2990 C.ar 1 UNK 0.0382 5 C4 -1.0080 -2.1860 -0.4410 C.ar 1 UNK 0.1388 6 C5 -0.3350 -3.4050 -0.5210 C.ar 1 UNK 0.0382 7 C6 0.8830 -3.5730 0.1390 C.ar 1 UNK 0.0212 8 O -2.1970 -2.0410 -1.0920 O.3 1 UNK -0.4714 9 S 2.9690 -2.7360 1.7140 S.O2 1 UNK -0.0120 10 O1 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1721 11 O2 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1721 12 H 3.6890 -2.4170 0.9460 H 1 UNK 0.2153 @BOND 1 1 8 1 2 2 7 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 ar 10 9 12 1 11 9 11 2 12 9 10 2 @MOLECULE FDBF03426_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0810 -2.2440 0.5270 N.3 1 UNK -0.0762 2 C 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1231 3 C1 0.7520 -1.3040 0.9590 C.ar 1 UNK 0.0146 4 C2 -0.4650 -1.1350 0.2990 C.ar 1 UNK -0.0096 5 C3 -1.0080 -2.1860 -0.4410 C.ar 1 UNK 0.1310 6 C4 -0.3350 -3.4050 -0.5210 C.ar 1 UNK 0.0376 7 C5 0.8830 -3.5730 0.1390 C.ar 1 UNK 0.0230 8 C6 4.0210 -0.8690 -0.0160 C.3 1 UNK 0.1362 9 O -2.1970 -2.0410 -1.0920 O.3 1 UNK -0.4720 10 S 2.9690 -2.7360 1.7140 S.O2 1 UNK 0.0769 11 O1 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1516 12 O2 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1516 13 C7 -2.9950 -3.2120 -1.2500 C.3 1 UNK 0.2524 14 H -0.9840 -0.1680 0.3720 H 1 UNK 0.0661 @BOND 1 1 8 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 4 14 1 9 5 9 1 10 5 6 ar 11 6 7 ar 12 9 13 1 13 10 12 2 14 10 11 2 @MOLECULE FDBF03426_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0810 -2.2440 0.5270 N.3 1 UNK -0.0824 2 C 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1237 3 C1 0.7520 -1.3040 0.9590 C.ar 1 UNK 0.0231 4 C2 -0.4650 -1.1350 0.2990 C.ar 1 UNK 0.0383 5 C3 -1.0080 -2.1860 -0.4410 C.ar 1 UNK 0.1388 6 C4 -0.3350 -3.4050 -0.5210 C.ar 1 UNK 0.0383 7 C5 0.8830 -3.5730 0.1390 C.ar 1 UNK 0.0231 8 C6 4.0210 -0.8690 -0.0160 C.3 1 UNK 0.0898 9 O -2.1970 -2.0410 -1.0920 O.3 1 UNK -0.4714 10 S 2.9690 -2.7360 1.7140 S.O2 1 UNK 0.0765 11 O1 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1516 12 O2 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1516 13 C7 -2.9950 -3.2120 -1.2500 C.3 1 UNK 0.2525 14 H 5.0230 -0.5350 -0.3260 H 1 UNK 0.0530 @BOND 1 1 8 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 9 1 9 5 6 ar 10 6 7 ar 11 8 14 1 12 9 13 1 13 10 12 2 14 10 11 2 @MOLECULE FDBF03426_H_4 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0810 -2.2440 0.5270 N.3 1 UNK -0.0762 2 C 1.4270 -2.5220 0.8790 C.ar 1 UNK 0.1238 3 C1 0.7520 -1.3040 0.9590 C.ar 1 UNK 0.0231 4 C2 -0.4650 -1.1350 0.2990 C.ar 1 UNK 0.0383 5 C3 -1.0080 -2.1860 -0.4410 C.ar 1 UNK 0.1382 6 C4 -0.3350 -3.4050 -0.5210 C.ar 1 UNK 0.0383 7 C5 0.8830 -3.5730 0.1390 C.ar 1 UNK 0.0231 8 C6 4.0210 -0.8690 -0.0160 C.3 1 UNK 0.1362 9 O -2.1970 -2.0410 -1.0920 O.3 1 UNK -0.4799 10 S 2.9690 -2.7360 1.7140 S.O2 1 UNK 0.0769 11 O1 3.0090 -1.8060 2.8260 O.2 1 UNK -0.1516 12 O2 3.1300 -4.1590 1.9480 O.2 1 UNK -0.1516 13 C7 -2.9950 -3.2120 -1.2500 C.3 1 UNK 0.1805 14 H -4.0540 -2.9180 -1.2850 H 1 UNK 0.0811 @BOND 1 1 8 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 9 1 9 5 6 ar 10 6 7 ar 11 9 13 1 12 10 12 2 13 10 11 2 14 13 14 1 @MOLECULE FDBF03427_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0740 2.3550 -0.3090 O.3 1 UNK -0.4346 2 C 4.4160 1.1640 -0.3150 C.ar 1 UNK 0.1761 3 C1 3.2150 0.9060 -0.9420 C.ar 1 UNK 0.0353 4 C2 2.6930 -0.3860 -0.8370 C.ar 1 UNK -0.0272 5 C3 3.3780 -1.3780 -0.1140 C.ar 1 UNK -0.0229 6 C4 4.5930 -1.0900 0.5130 C.ar 1 UNK 0.0356 7 C5 5.0870 0.1930 0.3930 C.ar 1 UNK 0.1761 8 O1 6.2480 0.6550 0.9310 O.3 1 UNK -0.4346 9 C6 6.2340 2.0260 0.4830 C.3 1 UNK 0.4294 10 C7 2.8180 -2.7590 0.0010 C.3 1 UNK 0.0308 11 C8 1.3930 -0.6930 -1.5070 C.3 1 UNK -0.0001 12 H 0.5120 -0.5170 -0.8720 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 9 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 10 1 9 5 6 ar 10 6 7 ar 11 7 8 1 12 8 9 1 13 11 12 1 @MOLECULE FDBF03428_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0740 2.3550 -0.3090 O.3 1 UNK -0.4346 2 C 4.4160 1.1640 -0.3150 C.ar 1 UNK 0.1761 3 C1 3.2150 0.9060 -0.9420 C.ar 1 UNK 0.0360 4 C2 2.6930 -0.3860 -0.8370 C.ar 1 UNK -0.0159 5 C3 3.3780 -1.3780 -0.1140 C.ar 1 UNK -0.0222 6 C4 4.5930 -1.0900 0.5130 C.ar 1 UNK 0.0356 7 C5 5.0870 0.1930 0.3930 C.ar 1 UNK 0.1761 8 O1 6.2480 0.6550 0.9310 O.3 1 UNK -0.4346 9 C6 6.2340 2.0260 0.4830 C.3 1 UNK 0.4294 10 C7 2.8180 -2.7590 0.0010 C.3 1 UNK 0.0308 11 O2 0.2180 0.4030 0.2680 O.2 1 UNK -0.3000 12 C8 0.1660 -0.4480 -0.6230 C.2 1 UNK 0.1333 13 C9 1.3930 -0.6930 -1.5070 C.3 1 UNK 0.0863 14 H -0.7400 -1.0440 -0.8080 H 1 UNK 0.1036 @BOND 1 1 2 1 2 1 9 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 13 1 7 4 5 ar 8 5 10 1 9 5 6 ar 10 6 7 ar 11 7 8 1 12 8 9 1 13 11 12 2 14 12 13 1 15 12 14 1 @MOLECULE FDBF03429_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.3240 -1.7590 -2.4590 S.2 1 UNK -0.0842 2 C -1.0470 -1.2470 -0.8710 C.ar 1 UNK 0.0564 3 C1 -1.9860 -1.6280 0.0200 C.ar 1 UNK -0.0357 4 C2 -3.0050 -2.3900 -0.6210 C.ar 1 UNK -0.0008 5 C3 -2.7690 -2.5370 -1.9700 C.ar 1 UNK 0.0349 6 O 0.2180 0.4030 0.2680 O.2 1 UNK -0.2908 7 C4 0.1660 -0.4480 -0.6230 C.2 1 UNK 0.1788 8 C5 1.3930 -0.6930 -1.5070 C.3 1 UNK 0.0778 9 H -1.9900 -1.3980 1.0960 H 1 UNK 0.0636 @BOND 1 1 5 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 6 7 2 9 7 8 1 @MOLECULE FDBF03429_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.3240 -1.7590 -2.4590 S.2 1 UNK -0.0836 2 C -1.0470 -1.2470 -0.8710 C.ar 1 UNK 0.0638 3 C1 -1.9860 -1.6280 0.0200 C.ar 1 UNK 0.0099 4 C2 -3.0050 -2.3900 -0.6210 C.ar 1 UNK 0.0076 5 C3 -2.7690 -2.5370 -1.9700 C.ar 1 UNK 0.0355 6 O 0.2180 0.4030 0.2680 O.2 1 UNK -0.2911 7 C4 0.1660 -0.4480 -0.6230 C.2 1 UNK 0.1747 8 C5 1.3930 -0.6930 -1.5070 C.3 1 UNK 0.0437 9 H 2.3490 -0.4670 -1.0140 H 1 UNK 0.0395 @BOND 1 1 5 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 2 8 7 8 1 9 8 9 1 @MOLECULE FDBF03430_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.8750 3.1540 0.1000 Cl 1 UNK -0.0783 2 C -3.1750 2.0780 0.2210 C.ar 1 UNK 0.1033 3 C1 -3.3230 0.9640 0.9710 C.ar 1 UNK 0.1428 4 O -4.5180 0.3870 0.7770 O.2 1 UNK -0.3612 5 N -5.2190 1.1450 -0.1520 N.ar 1 UNK -0.0812 6 C2 -4.3980 2.1500 -0.4700 C.ar 1 UNK 0.1108 7 C3 -4.8370 3.1600 -1.4480 C.3 1 UNK 0.0566 8 H -2.5670 0.5640 1.6630 H 1 UNK 0.1073 @BOND 1 1 2 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 @MOLECULE FDBF03431_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0740 2.3550 -0.3090 O.3 1 UNK -0.4347 2 C 4.4160 1.1640 -0.3150 C.ar 1 UNK 0.1758 3 C1 3.2150 0.9060 -0.9420 C.ar 1 UNK 0.0316 4 C2 2.6930 -0.3860 -0.8370 C.ar 1 UNK -0.0458 5 C3 3.3780 -1.3780 -0.1140 C.ar 1 UNK -0.0264 6 C4 4.5930 -1.0900 0.5130 C.ar 1 UNK 0.0353 7 C5 5.0870 0.1930 0.3930 C.ar 1 UNK 0.1761 8 O1 6.2480 0.6550 0.9310 O.3 1 UNK -0.4346 9 C6 6.2340 2.0260 0.4830 C.3 1 UNK 0.4294 10 C7 2.8180 -2.7590 0.0010 C.3 1 UNK 0.0305 11 H 1.7360 -0.6120 -1.3300 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 9 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 10 1 9 5 6 ar 10 6 7 ar 11 7 8 1 12 8 9 1 @MOLECULE FDBF03431_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7830 -0.5110 -2.1060 C.3 1 UNK 0.0003 2 O 4.2710 1.9260 0.3780 O.3 1 UNK -0.4346 3 C1 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1761 4 C2 2.5480 0.7740 -0.9110 C.ar 1 UNK 0.0356 5 C3 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0232 6 C4 1.6650 -1.2360 0.1400 C.ar 1 UNK -0.0013 7 C5 2.5100 -1.0620 1.2400 C.ar 1 UNK 0.0399 8 C6 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1764 9 O1 4.2390 0.3610 2.2110 O.3 1 UNK -0.4346 10 C7 4.8180 1.5630 1.6620 C.3 1 UNK 0.4294 11 H 1.2510 -1.1210 -2.8930 H 1 UNK 0.0361 @BOND 1 1 11 1 2 1 5 1 3 2 3 1 4 2 10 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 1 12 9 10 1 @MOLECULE FDBF03434_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.0600 -0.2130 0.7380 O.3 1 UNK -0.2866 2 C 6.9250 0.1800 0.0990 C.ar 1 UNK 0.1954 3 C1 5.7630 -0.5840 0.2070 C.ar 1 UNK 0.0377 4 C2 4.6000 -0.1800 -0.4490 C.ar 1 UNK -0.0195 5 C3 4.5990 0.9870 -1.2120 C.ar 1 UNK -0.0041 6 C4 5.7610 1.7510 -1.3200 C.ar 1 UNK 0.0030 7 C5 6.9240 1.3480 -0.6640 C.ar 1 UNK 0.0420 8 N 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2974 9 C6 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0688 10 C7 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0195 11 C8 3.3490 -1.0030 -0.3330 C.3 1 UNK 0.0216 12 C9 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0212 13 C10 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0689 14 C11 3.6820 -2.3900 -0.9090 C.3 1 UNK 0.0045 15 C12 2.8530 0.2280 1.9090 C.3 1 UNK 0.0017 16 H -0.5390 -1.4570 0.5920 H 1 UNK 0.1232 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 11 1 7 5 6 ar 8 6 7 ar 9 8 13 1 10 8 16 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 15 1 15 11 12 1 16 11 14 1 17 12 13 1 @MOLECULE FDBF03434_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.0600 -0.2130 0.7380 O.3 1 UNK -0.2866 2 C 6.9250 0.1800 0.0990 C.ar 1 UNK 0.1954 3 C1 5.7630 -0.5840 0.2070 C.ar 1 UNK 0.0377 4 C2 4.6000 -0.1800 -0.4490 C.ar 1 UNK -0.0195 5 C3 4.5990 0.9870 -1.2120 C.ar 1 UNK -0.0041 6 C4 5.7610 1.7510 -1.3200 C.ar 1 UNK 0.0030 7 C5 6.9240 1.3480 -0.6640 C.ar 1 UNK 0.0420 8 C6 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0459 9 N 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2766 10 C7 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0721 11 C8 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0198 12 C9 3.3490 -1.0030 -0.3330 C.3 1 UNK 0.0216 13 C10 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0214 14 C11 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0721 15 C12 3.6820 -2.3900 -0.9090 C.3 1 UNK 0.0045 16 C13 2.8530 0.2280 1.9090 C.3 1 UNK 0.0018 17 H -1.6700 -0.8720 0.4490 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 12 1 7 5 6 ar 8 6 7 ar 9 8 17 1 10 8 9 1 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 16 1 16 12 13 1 17 12 15 1 18 13 14 1 @MOLECULE FDBF03438_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9910 -0.5800 0.3760 C.3 1 UNK 0.0738 2 O -3.9370 -1.1970 1.6540 O.2 1 UNK -0.2720 3 C1 -3.3540 -1.2520 0.5710 C.2 1 UNK 0.2577 4 N -3.8360 -1.9050 -0.5500 N.am 1 UNK -0.0881 5 C2 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0770 6 N1 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2725 7 C3 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0720 8 C4 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0160 9 C5 3.3490 -1.0030 -0.3330 C.3 1 UNK 0.0027 10 C6 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0174 11 C7 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0721 12 C8 3.6820 -2.3900 -0.9090 C.3 1 UNK 0.0001 13 C9 2.8530 0.2280 1.9090 C.3 1 UNK 0.0014 14 H -1.8910 0.3260 0.9930 H 1 UNK 0.0423 @BOND 1 1 3 1 2 1 5 1 3 1 14 1 4 2 3 2 5 3 4 am 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 9 12 1 14 10 11 1 @MOLECULE FDBF03438_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9910 -0.5800 0.3760 C.3 1 UNK 0.1038 2 O -3.9370 -1.1970 1.6540 O.2 1 UNK -0.2735 3 C1 -3.3540 -1.2520 0.5710 C.2 1 UNK 0.2394 4 N -3.8360 -1.9050 -0.5500 N.am 1 UNK -0.2338 5 C2 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0818 6 N1 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2722 7 C3 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0721 8 C4 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0160 9 C5 3.3490 -1.0030 -0.3330 C.3 1 UNK 0.0027 10 C6 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0174 11 C7 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0721 12 C8 3.6820 -2.3900 -0.9090 C.3 1 UNK 0.0001 13 C9 2.8530 0.2280 1.9090 C.3 1 UNK 0.0014 14 H -4.8000 -2.4350 -0.5530 H 1 UNK 0.1728 @BOND 1 1 3 1 2 1 5 1 3 2 3 2 4 3 4 am 5 4 14 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 9 12 1 14 10 11 1 @MOLECULE FDBF03438_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9910 -0.5800 0.3760 C.3 1 UNK 0.1058 2 O -3.9370 -1.1970 1.6540 O.2 1 UNK -0.2716 3 C1 -3.3540 -1.2520 0.5710 C.2 1 UNK 0.2621 4 N -3.8360 -1.9050 -0.5500 N.am 1 UNK -0.0877 5 C2 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0818 6 N1 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2723 7 C3 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0718 8 C4 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0124 9 C5 3.3490 -1.0030 -0.3330 C.3 1 UNK -0.0164 10 C6 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0134 11 C7 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0718 12 C8 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0042 13 C9 2.8530 0.2280 1.9090 C.3 1 UNK 0.0011 14 H 4.2660 -0.4000 -0.4180 H 1 UNK 0.0319 @BOND 1 1 3 1 2 1 5 1 3 2 3 2 4 3 4 am 5 5 6 1 6 6 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 13 1 11 9 10 1 12 9 12 1 13 9 14 1 14 10 11 1 @MOLECULE FDBF03438_H_4 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8500 0.6900 1.2410 C.3 1 UNK -0.0158 2 C1 -1.9910 -0.5800 0.3760 C.3 1 UNK 0.0916 3 O -3.9370 -1.1970 1.6540 O.2 1 UNK -0.2716 4 C2 -3.3540 -1.2520 0.5710 C.2 1 UNK 0.2613 5 N -3.8360 -1.9050 -0.5500 N.am 1 UNK -0.0878 6 C3 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0810 7 N1 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2723 8 C4 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0721 9 C5 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0160 10 C6 3.3490 -1.0030 -0.3330 C.3 1 UNK 0.0027 11 C7 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0174 12 C8 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0721 13 C9 3.6820 -2.3900 -0.9090 C.3 1 UNK 0.0001 14 C10 2.8530 0.2280 1.9090 C.3 1 UNK 0.0014 15 H -2.4010 1.5520 0.8360 H 1 UNK 0.0318 @BOND 1 1 2 1 2 1 15 1 3 2 4 1 4 2 6 1 5 3 4 2 6 4 5 am 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 10 11 1 14 10 13 1 15 11 12 1 @MOLECULE FDBF03438_H_5 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8500 0.6900 1.2410 C.3 1 UNK 0.0111 2 C1 -1.9910 -0.5800 0.3760 C.3 1 UNK 0.0939 3 O -3.9370 -1.1970 1.6540 O.2 1 UNK -0.2736 4 C2 -3.3540 -1.2520 0.5710 C.2 1 UNK 0.2388 5 N -3.8360 -1.9050 -0.5500 N.am 1 UNK -0.2338 6 C3 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0812 7 N1 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2723 8 C4 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0721 9 C5 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0160 10 C6 3.3490 -1.0030 -0.3330 C.3 1 UNK 0.0027 11 C7 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0174 12 C8 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0721 13 C9 3.6820 -2.3900 -0.9090 C.3 1 UNK 0.0001 14 C10 2.8530 0.2280 1.9090 C.3 1 UNK 0.0014 15 H -4.8000 -2.4350 -0.5530 H 1 UNK 0.1728 @BOND 1 1 2 1 2 2 4 1 3 2 6 1 4 3 4 2 5 4 5 am 6 5 15 1 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 10 11 1 14 10 13 1 15 11 12 1 @MOLECULE FDBF03438_H_6 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8500 0.6900 1.2410 C.3 1 UNK 0.0111 2 C1 -1.9910 -0.5800 0.3760 C.3 1 UNK 0.0958 3 O -3.9370 -1.1970 1.6540 O.2 1 UNK -0.2716 4 C2 -3.3540 -1.2520 0.5710 C.2 1 UNK 0.2616 5 N -3.8360 -1.9050 -0.5500 N.am 1 UNK -0.0878 6 C3 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0813 7 N1 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2723 8 C4 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0718 9 C5 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0124 10 C6 3.3490 -1.0030 -0.3330 C.3 1 UNK -0.0164 11 C7 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0134 12 C8 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0718 13 C9 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0042 14 C10 2.8530 0.2280 1.9090 C.3 1 UNK 0.0011 15 H 4.2660 -0.4000 -0.4180 H 1 UNK 0.0319 @BOND 1 1 2 1 2 2 4 1 3 2 6 1 4 3 4 2 5 4 5 am 6 6 7 1 7 7 12 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 14 1 12 10 11 1 13 10 13 1 14 10 15 1 15 11 12 1 @MOLECULE FDBF03439_H_10 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2857 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0010 5 C2 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 6 C3 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 7 C4 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 8 C5 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 9 C6 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 10 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2520 11 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.1027 12 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0766 13 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0157 14 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0369 15 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0836 @BOND 1 1 2 2 2 2 12 1 3 2 3 am 4 4 9 ar 5 4 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 ar 12 10 14 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 1 @MOLECULE FDBF03439_H_11 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8500 0.6900 1.2410 C.3 1 UNK 0.0355 2 C1 -1.9910 -0.5800 0.3760 C.3 1 UNK 0.0823 3 C2 -2.6070 1.8740 0.6840 C.ar 1 UNK -0.0217 4 C3 -1.9820 2.7450 -0.2070 C.ar 1 UNK -0.0043 5 C4 -2.6800 3.8370 -0.7210 C.ar 1 UNK -0.0003 6 C5 -4.0050 4.0590 -0.3430 C.ar 1 UNK -0.0000 7 C6 -4.6300 3.1880 0.5490 C.ar 1 UNK -0.0003 8 C7 -3.9310 2.0950 1.0630 C.ar 1 UNK -0.0043 9 O -3.9370 -1.1970 1.6540 O.2 1 UNK -0.2736 10 C8 -3.3540 -1.2520 0.5710 C.2 1 UNK 0.2378 11 N -3.8360 -1.9050 -0.5500 N.am 1 UNK -0.2339 12 C9 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0100 13 H -4.8000 -2.4350 -0.5530 H 1 UNK 0.1728 @BOND 1 1 2 1 2 1 3 1 3 2 10 1 4 2 12 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am 13 11 13 1 @MOLECULE FDBF03439_H_12 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8500 0.6900 1.2410 C.3 1 UNK 0.0352 2 C1 -1.9910 -0.5800 0.3760 C.3 1 UNK 0.0800 3 C2 -2.6070 1.8740 0.6840 C.ar 1 UNK -0.0217 4 C3 -1.9820 2.7450 -0.2070 C.ar 1 UNK -0.0043 5 C4 -2.6800 3.8370 -0.7210 C.ar 1 UNK -0.0003 6 C5 -4.0050 4.0590 -0.3430 C.ar 1 UNK -0.0000 7 C6 -4.6300 3.1880 0.5490 C.ar 1 UNK -0.0003 8 C7 -3.9310 2.0950 1.0630 C.ar 1 UNK -0.0043 9 O -3.9370 -1.1970 1.6540 O.2 1 UNK -0.2717 10 C8 -3.3540 -1.2520 0.5710 C.2 1 UNK 0.2603 11 N -3.8360 -1.9050 -0.5500 N.am 1 UNK -0.0878 12 C9 -0.8690 -1.6030 0.6320 C.3 1 UNK -0.0168 13 H 0.1310 -1.1610 0.5090 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 3 1 3 2 10 1 4 2 12 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am 13 12 13 1 @MOLECULE FDBF03439_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2383 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2736 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2339 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0912 5 C2 10.2230 -15.3420 0.6570 C.ar 1 UNK -0.0217 6 C3 11.3610 -15.5660 1.4360 C.ar 1 UNK -0.0043 7 C4 12.5310 -14.8440 1.1880 C.ar 1 UNK -0.0003 8 C5 12.5490 -13.8690 0.1890 C.ar 1 UNK -0.0000 9 C6 11.3930 -13.6020 -0.5480 C.ar 1 UNK -0.0003 10 C7 10.2300 -14.3410 -0.3180 C.ar 1 UNK -0.0043 11 C8 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0360 12 H 12.0220 -18.0530 -1.0240 H 1 UNK 0.1728 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 3 12 1 5 4 11 1 6 5 10 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03439_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2566 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2720 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.0881 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0622 5 C2 10.2230 -15.3420 0.6570 C.ar 1 UNK -0.0220 6 C3 11.3610 -15.5660 1.4360 C.ar 1 UNK -0.0043 7 C4 12.5310 -14.8440 1.1880 C.ar 1 UNK -0.0003 8 C5 12.5490 -13.8690 0.1890 C.ar 1 UNK -0.0000 9 C6 11.3930 -13.6020 -0.5480 C.ar 1 UNK -0.0003 10 C7 10.2300 -14.3410 -0.3180 C.ar 1 UNK -0.0043 11 C8 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0313 12 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0412 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 4 12 1 5 4 11 1 6 5 10 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03439_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0622 2 C1 10.2360 0.7120 0.6480 C.ar 1 UNK -0.0220 3 C2 10.5540 -0.0180 -0.5000 C.ar 1 UNK -0.0043 4 C3 11.8800 -0.0950 -0.9330 C.ar 1 UNK -0.0003 5 C4 12.8870 0.5570 -0.2170 C.ar 1 UNK -0.0000 6 C5 12.5700 1.2770 0.9380 C.ar 1 UNK -0.0003 7 C6 11.2450 1.3500 1.3740 C.ar 1 UNK -0.0043 8 C7 8.7870 0.8180 1.1090 C.3 1 UNK 0.0313 9 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2720 10 C8 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2566 11 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.0881 12 H 7.3960 2.3560 0.4220 H 1 UNK 0.0412 @BOND 1 1 10 1 2 1 12 1 3 1 8 1 4 2 3 ar 5 2 8 1 6 2 7 ar 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF03439_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK -0.0168 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0800 3 C2 10.2360 0.7120 0.6480 C.ar 1 UNK -0.0217 4 C3 10.5540 -0.0180 -0.5000 C.ar 1 UNK -0.0043 5 C4 11.8800 -0.0950 -0.9330 C.ar 1 UNK -0.0003 6 C5 12.8870 0.5570 -0.2170 C.ar 1 UNK -0.0000 7 C6 12.5700 1.2770 0.9380 C.ar 1 UNK -0.0003 8 C7 11.2450 1.3500 1.3740 C.ar 1 UNK -0.0043 9 C8 8.7870 0.8180 1.1090 C.3 1 UNK 0.0352 10 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2717 11 C9 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2603 12 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.0878 13 H 7.8100 3.5430 0.8320 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 13 1 3 2 11 1 4 2 9 1 5 3 4 ar 6 3 9 1 7 3 8 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 10 11 2 13 11 12 am @MOLECULE FDBF03439_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0100 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0823 3 C2 10.2360 0.7120 0.6480 C.ar 1 UNK -0.0217 4 C3 10.5540 -0.0180 -0.5000 C.ar 1 UNK -0.0043 5 C4 11.8800 -0.0950 -0.9330 C.ar 1 UNK -0.0003 6 C5 12.8870 0.5570 -0.2170 C.ar 1 UNK -0.0000 7 C6 12.5700 1.2770 0.9380 C.ar 1 UNK -0.0003 8 C7 11.2450 1.3500 1.3740 C.ar 1 UNK -0.0043 9 C8 8.7870 0.8180 1.1090 C.3 1 UNK 0.0355 10 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2736 11 C9 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2378 12 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2339 13 H 5.4430 -0.7560 -0.3990 H 1 UNK 0.1728 @BOND 1 1 2 1 2 2 11 1 3 2 9 1 4 3 4 ar 5 3 9 1 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 10 11 2 12 11 12 am 13 12 13 1 @MOLECULE FDBF03439_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3630 2.5440 1.2050 C.3 1 UNK 0.0360 2 O 2.0940 -0.3780 1.7570 O.2 1 UNK -0.2736 3 C1 2.6070 0.1130 0.7540 C.2 1 UNK 0.2383 4 N 3.6340 -0.4680 0.0240 N.am 1 UNK -0.2339 5 C2 3.8000 2.9860 1.3320 C.ar 1 UNK -0.0217 6 C3 4.6500 2.3460 2.2340 C.ar 1 UNK -0.0043 7 C4 5.9790 2.7550 2.3520 C.ar 1 UNK -0.0003 8 C5 6.4570 3.8040 1.5670 C.ar 1 UNK -0.0000 9 C6 5.6080 4.4440 0.6650 C.ar 1 UNK -0.0003 10 C7 4.2790 4.0360 0.5480 C.ar 1 UNK -0.0043 11 C8 2.1390 1.4390 0.1480 C.3 1 UNK 0.0912 12 H 4.0800 -1.4370 0.2930 H 1 UNK 0.1728 @BOND 1 1 11 1 2 1 5 1 3 2 3 2 4 3 4 am 5 3 11 1 6 4 12 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03439_H_7 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1390 1.4390 0.1480 C.3 1 UNK 0.0823 2 C1 0.6590 1.3630 -0.2890 C.3 1 UNK 0.0100 3 C2 2.3630 2.5440 1.2050 C.3 1 UNK 0.0355 4 O 2.0940 -0.3780 1.7570 O.2 1 UNK -0.2736 5 C3 2.6070 0.1130 0.7540 C.2 1 UNK 0.2378 6 N 3.6340 -0.4680 0.0240 N.am 1 UNK -0.2339 7 C4 3.8000 2.9860 1.3320 C.ar 1 UNK -0.0217 8 C5 4.6500 2.3460 2.2340 C.ar 1 UNK -0.0043 9 C6 5.9790 2.7550 2.3520 C.ar 1 UNK -0.0003 10 C7 6.4570 3.8040 1.5670 C.ar 1 UNK -0.0000 11 C8 5.6080 4.4440 0.6650 C.ar 1 UNK -0.0003 12 C9 4.2790 4.0360 0.5480 C.ar 1 UNK -0.0043 13 H 4.0800 -1.4370 0.2930 H 1 UNK 0.1728 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 7 1 5 4 5 2 6 5 6 am 7 6 13 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03439_H_8 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2686 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2629 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.2300 4 C1 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0017 5 C2 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 6 C3 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 7 C4 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 8 C5 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 9 C6 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 10 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2422 11 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.1035 12 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0754 13 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0251 14 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0990 15 H 5.1640 0.7060 0.1820 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 12 1 3 2 3 am 4 3 15 1 5 4 9 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 ar 13 10 14 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03439_H_9 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2666 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2851 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.0837 4 C1 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0017 5 C2 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 6 C3 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 7 C4 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 8 C5 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 9 C6 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 10 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.2520 11 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0412 12 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0679 13 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0244 14 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0982 15 H 1.0600 2.5260 0.5160 H 1 UNK 0.0837 @BOND 1 1 2 2 2 2 12 1 3 2 3 am 4 4 9 ar 5 4 13 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 ar 12 10 14 ar 13 11 12 ar 14 11 15 1 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03440_H_10 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0459 2 N 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2766 3 C1 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0718 4 C2 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0160 5 C3 3.3490 -1.0030 -0.3330 C.3 1 UNK 0.0027 6 C4 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0174 7 C5 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0718 8 C6 3.6820 -2.3900 -0.9090 C.3 1 UNK 0.0001 9 C7 2.8530 0.2280 1.9090 C.3 1 UNK 0.0014 10 H -1.6700 -0.8720 0.4490 H 1 UNK 0.0495 @BOND 1 1 10 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 5 8 1 10 6 7 1 @MOLECULE FDBF03440_H_11 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0896 2 N 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2715 3 C1 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0718 4 C2 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0124 5 C3 3.3490 -1.0030 -0.3330 C.3 1 UNK -0.0164 6 C4 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0134 7 C5 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0718 8 C6 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0042 9 C7 2.8530 0.2280 1.9090 C.3 1 UNK 0.0011 10 H 4.2660 -0.4000 -0.4180 H 1 UNK 0.0319 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 8 1 9 5 10 1 10 6 7 1 @MOLECULE FDBF03440_H_12 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9910 -0.5800 0.3760 C.3 1 UNK -0.0090 2 C1 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0675 3 N 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2730 4 C2 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0720 5 C3 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0160 6 C4 3.3490 -1.0030 -0.3330 C.3 1 UNK 0.0027 7 C5 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0174 8 C6 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0721 9 C7 3.6820 -2.3900 -0.9090 C.3 1 UNK 0.0001 10 C8 2.8530 0.2280 1.9090 C.3 1 UNK 0.0014 11 H -1.8910 0.3260 0.9930 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 6 9 1 11 7 8 1 @MOLECULE FDBF03440_H_13 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9910 -0.5800 0.3760 C.3 1 UNK 0.0188 2 C1 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0721 3 N 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2727 4 C2 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0717 5 C3 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0124 6 C4 3.3490 -1.0030 -0.3330 C.3 1 UNK -0.0164 7 C5 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0134 8 C6 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0718 9 C7 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0042 10 C8 2.8530 0.2280 1.9090 C.3 1 UNK 0.0011 11 H 4.2660 -0.4000 -0.4180 H 1 UNK 0.0319 @BOND 1 1 2 1 2 2 3 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 10 1 8 6 7 1 9 6 9 1 10 6 11 1 11 7 8 1 @MOLECULE FDBF03440_H_14 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8500 0.6900 1.2410 C.3 1 UNK -0.0250 2 C1 -1.9910 -0.5800 0.3760 C.3 1 UNK 0.0128 3 C2 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0718 4 N 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2727 5 C3 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0720 6 C4 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0160 7 C5 3.3490 -1.0030 -0.3330 C.3 1 UNK 0.0027 8 C6 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0174 9 C7 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0721 10 C8 3.6820 -2.3900 -0.9090 C.3 1 UNK 0.0001 11 C9 2.8530 0.2280 1.9090 C.3 1 UNK 0.0014 12 H -2.4010 1.5520 0.8360 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 8 1 11 7 10 1 12 8 9 1 @MOLECULE FDBF03440_H_15 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8500 0.6900 1.2410 C.3 1 UNK -0.0031 2 C1 -1.9910 -0.5800 0.3760 C.3 1 UNK -0.0064 3 C2 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0678 4 N 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2730 5 C3 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0720 6 C4 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0160 7 C5 3.3490 -1.0030 -0.3330 C.3 1 UNK 0.0027 8 C6 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0174 9 C7 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0721 10 C8 3.6820 -2.3900 -0.9090 C.3 1 UNK 0.0001 11 C9 2.8530 0.2280 1.9090 C.3 1 UNK 0.0014 12 H -2.9700 -1.0620 0.5160 H 1 UNK 0.0329 @BOND 1 1 2 1 2 2 12 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 8 1 11 7 10 1 12 8 9 1 @MOLECULE FDBF03440_H_16 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8500 0.6900 1.2410 C.3 1 UNK 0.0015 2 C1 -1.9910 -0.5800 0.3760 C.3 1 UNK 0.0173 3 C2 -0.8690 -1.6030 0.6320 C.3 1 UNK 0.0721 4 N 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2727 5 C3 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0717 6 C4 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0124 7 C5 3.3490 -1.0030 -0.3330 C.3 1 UNK -0.0164 8 C6 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0134 9 C7 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0718 10 C8 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0042 11 C9 2.8530 0.2280 1.9090 C.3 1 UNK 0.0011 12 H 4.2660 -0.4000 -0.4180 H 1 UNK 0.0319 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 11 1 9 7 8 1 10 7 10 1 11 7 12 1 12 8 9 1 @MOLECULE FDBF03440_H_17 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2975 2 C 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0685 3 C1 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0158 4 C2 3.3490 -1.0030 -0.3330 C.3 1 UNK 0.0027 5 C3 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0171 6 C4 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0686 7 C5 3.6820 -2.3900 -0.9090 C.3 1 UNK 0.0001 8 C6 2.8530 0.2280 1.9090 C.3 1 UNK 0.0014 9 H -0.5390 -1.4570 0.5920 H 1 UNK 0.1232 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 @MOLECULE FDBF03440_H_18 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4610 -1.0160 0.4680 N.3 1 UNK -0.2181 2 C 1.4560 -1.7630 1.2460 C.3 1 UNK 0.0883 3 C1 2.8590 -1.1180 1.1580 C.3 1 UNK 0.0138 4 C2 3.3490 -1.0030 -0.3330 C.3 1 UNK -0.0164 5 C3 2.2100 -0.3300 -1.1570 C.3 1 UNK 0.0149 6 C4 0.8280 -0.9640 -0.9500 C.3 1 UNK 0.0884 7 C5 3.6820 -2.3900 -0.9090 C.3 1 UNK -0.0042 8 C6 2.8530 0.2280 1.9090 C.3 1 UNK 0.0012 9 H 4.2660 -0.4000 -0.4180 H 1 UNK 0.0319 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 7 1 8 4 9 1 9 5 6 1 @MOLECULE FDBF03440_H_19 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3560 -0.4420 -0.6080 C.3 1 UNK 0.0678 2 C1 -0.9340 -1.5520 0.3650 C.3 1 UNK -0.0064 3 C2 -1.8780 -2.7580 0.3080 C.3 1 UNK -0.0031 4 N -2.7220 0.0120 -0.3530 N.3 1 UNK -0.2730 5 C3 -2.8280 0.5940 0.9920 C.3 1 UNK 0.0721 6 C4 -4.2630 1.0300 1.2930 C.3 1 UNK 0.0174 7 C5 -4.7800 2.0020 0.2390 C.3 1 UNK 0.0029 8 C6 -4.5900 1.4220 -1.1590 C.3 1 UNK 0.0174 9 C7 -3.1440 0.9740 -1.3820 C.3 1 UNK 0.0721 10 H 0.0880 -1.8760 0.1200 H 1 UNK 0.0329 @BOND 1 1 4 1 2 1 2 1 3 2 10 1 4 2 3 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF03440_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6040 2.2470 -0.6090 C.3 1 UNK 0.0173 2 C1 -3.4970 3.7420 -0.3520 C.3 1 UNK 0.0015 3 C2 -2.4850 1.4810 0.0920 C.3 1 UNK 0.0718 4 N -2.5970 0.0440 -0.1880 N.3 1 UNK -0.2776 5 C3 -1.4710 -0.7190 0.3830 C.3 1 UNK 0.0353 6 C4 -1.6130 -2.2270 0.1330 C.3 1 UNK 0.0117 7 C5 -2.9480 -2.7570 0.6370 C.3 1 UNK 0.0025 8 C6 -4.0880 -1.9340 0.0560 C.3 1 UNK 0.0174 9 C7 -3.8860 -0.4450 0.3340 C.3 1 UNK 0.0718 10 H -0.5430 -0.3930 -0.1090 H 1 UNK 0.0484 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 9 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF03440_H_20 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1590 1.9080 -0.9180 C.3 1 UNK 0.0718 2 N 2.7360 0.6150 -0.5510 N.3 1 UNK -0.2727 3 C1 3.0870 0.5940 0.8750 C.3 1 UNK 0.0721 4 C2 3.6420 -0.7710 1.2870 C.3 1 UNK 0.0174 5 C3 4.8500 -1.1630 0.4300 C.3 1 UNK 0.0028 6 C4 4.4870 -1.0580 -1.0560 C.3 1 UNK 0.0174 7 C5 3.9050 0.3170 -1.3900 C.3 1 UNK 0.0721 8 C6 5.3370 -2.5670 0.7770 C.3 1 UNK 0.0001 9 C7 -0.1830 1.0930 -0.3600 C.3 1 UNK -0.0250 10 C8 0.8820 2.1650 -0.1150 C.3 1 UNK 0.0128 11 H -1.1290 1.2900 0.1660 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 10 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 8 1 9 6 7 1 10 9 10 1 11 9 11 1 @MOLECULE FDBF03440_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8540 -2.9480 0.0050 C.3 1 UNK 0.0014 2 C1 -5.1070 -3.5510 0.6190 C.3 1 UNK 0.0000 3 N -2.3130 0.5420 0.1260 N.3 1 UNK -0.2776 4 C2 -1.0690 1.1380 -0.3930 C.3 1 UNK 0.0353 5 C3 -0.9730 2.6360 -0.0730 C.3 1 UNK 0.0117 6 C4 -2.1940 3.3970 -0.5710 C.3 1 UNK 0.0025 7 C5 -3.4640 2.7430 -0.0450 C.3 1 UNK 0.0174 8 C6 -3.4960 1.2540 -0.3900 C.3 1 UNK 0.0718 9 C7 -2.4270 -0.8810 -0.2200 C.3 1 UNK 0.0718 10 C8 -3.7060 -1.4710 0.3710 C.3 1 UNK 0.0173 11 H -0.2150 0.6460 0.0970 H 1 UNK 0.0484 @BOND 1 1 10 1 2 1 2 1 3 3 4 1 4 3 8 1 5 3 9 1 6 4 5 1 7 4 11 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF03440_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0128 2 C1 -4.0500 -1.7590 0.3530 C.3 1 UNK -0.0250 3 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2727 4 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0721 5 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0174 6 C4 0.7290 1.1590 0.6080 C.3 1 UNK 0.0029 7 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0174 8 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0721 9 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0718 10 H -4.9830 -1.8190 -0.2270 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 2 1 3 2 10 1 4 3 4 1 5 3 9 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03440_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0173 2 C1 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.0015 3 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2730 4 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0678 5 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK -0.0063 6 C4 0.7290 1.1590 0.6080 C.3 1 UNK -0.0014 7 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0171 8 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0721 9 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0721 10 H 0.1570 1.3300 -1.4910 H 1 UNK 0.0329 @BOND 1 1 9 1 2 1 2 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03440_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9540 -2.5040 -0.3970 C.3 1 UNK 0.0173 2 C1 -4.0500 -1.7590 0.3530 C.3 1 UNK 0.0015 3 N -1.2070 -1.0560 0.5320 N.3 1 UNK -0.2727 4 C2 -0.6460 -0.5190 -0.7140 C.3 1 UNK 0.0718 5 C3 -0.2600 0.9530 -0.5460 C.3 1 UNK 0.0132 6 C4 0.7290 1.1590 0.6080 C.3 1 UNK -0.0197 7 C5 0.1800 0.5060 1.8780 C.3 1 UNK 0.0132 8 C6 -0.2520 -0.9480 1.6440 C.3 1 UNK 0.0718 9 C7 -1.6260 -2.4460 0.3500 C.3 1 UNK 0.0721 10 H 1.7280 0.7680 0.3630 H 1 UNK 0.0316 @BOND 1 1 9 1 2 1 2 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 10 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03440_H_6 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6910 0.1220 1.2140 C.3 1 UNK -0.0250 2 N -3.1860 0.7000 -1.4350 N.3 1 UNK -0.2727 3 C1 -1.8030 0.3360 -1.0500 C.3 1 UNK 0.0717 4 C2 -1.7640 -0.4240 0.2950 C.3 1 UNK 0.0119 5 C3 -3.1750 -0.3910 0.9260 C.3 1 UNK 0.0038 6 C4 -3.6840 1.0590 0.9870 C.3 1 UNK 0.0174 7 C5 -3.7150 1.6500 -0.4320 C.3 1 UNK 0.0721 8 C6 -4.1110 -1.1510 -0.0320 C.3 1 UNK 0.0174 9 C7 -4.0270 -0.5160 -1.4310 C.3 1 UNK 0.0721 10 H 0.3080 0.0360 0.7630 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 10 1 3 2 9 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 8 1 9 5 6 1 10 6 7 1 11 8 9 1 @MOLECULE FDBF03440_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4040 0.2140 3.2790 C.3 1 UNK 0.0721 2 C1 -1.6510 0.7640 2.5880 C.3 1 UNK 0.0170 3 C2 -2.2660 -0.2810 1.6450 C.3 1 UNK -0.0031 4 C3 -3.5940 0.2000 1.0040 C.3 1 UNK -0.0263 5 N 0.5970 -0.1760 2.2850 N.3 1 UNK -0.2727 6 C4 0.9520 0.9700 1.4370 C.3 1 UNK 0.0721 7 C5 1.9590 0.5670 0.3580 C.3 1 UNK 0.0174 8 C6 3.2090 -0.0620 0.9730 C.3 1 UNK 0.0029 9 C7 2.8190 -1.1990 1.9170 C.3 1 UNK 0.0174 10 C8 1.7840 -0.7370 2.9450 C.3 1 UNK 0.0721 11 H -3.4790 1.0840 0.3610 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 11 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF03440_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4040 0.2140 3.2790 C.3 1 UNK 0.0721 2 C1 -1.6510 0.7640 2.5880 C.3 1 UNK 0.0173 3 C2 -2.2660 -0.2810 1.6450 C.3 1 UNK 0.0014 4 C3 -3.5940 0.2000 1.0040 C.3 1 UNK 0.0000 5 N 0.5970 -0.1760 2.2850 N.3 1 UNK -0.2727 6 C4 0.9520 0.9700 1.4370 C.3 1 UNK 0.0718 7 C5 1.9590 0.5670 0.3580 C.3 1 UNK 0.0132 8 C6 3.2090 -0.0620 0.9730 C.3 1 UNK -0.0197 9 C7 2.8190 -1.1990 1.9170 C.3 1 UNK 0.0132 10 C8 1.7840 -0.7370 2.9450 C.3 1 UNK 0.0718 11 H 3.8960 -0.4160 0.1900 H 1 UNK 0.0316 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 5 6 1 6 5 10 1 7 6 7 1 8 7 8 1 9 8 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF03440_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8690 -2.2960 0.4570 N.3 1 UNK -0.2727 2 C -2.7330 -3.4350 0.1190 C.3 1 UNK 0.0721 3 C1 -3.8950 -2.9990 -0.7770 C.3 1 UNK 0.0171 4 C2 -4.7120 -1.8800 -0.1240 C.3 1 UNK -0.0015 5 C3 -3.7820 -0.7360 0.2940 C.3 1 UNK 0.0171 6 C4 -2.6240 -1.2460 1.1540 C.3 1 UNK 0.0721 7 C5 -5.8070 -1.3810 -1.0630 C.3 1 UNK -0.0263 8 C6 -0.7360 -2.7370 1.2700 C.3 1 UNK 0.0721 9 C7 0.4730 -1.8100 1.1180 C.3 1 UNK 0.0173 10 C8 0.9840 -1.6610 -0.3150 C.3 1 UNK 0.0015 11 H -6.6060 -0.8620 -0.5120 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF03441_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0130 1.2950 1.0100 O.3 1 UNK -0.4549 2 C 0.8450 1.9350 0.1590 C.2 1 UNK 0.2949 3 O1 0.5170 2.6890 -0.7490 O.2 1 UNK -0.2546 4 C1 -2.4630 -0.4530 -1.3110 C.3 1 UNK 0.0035 5 C2 -3.3050 -1.0880 -0.1790 C.3 1 UNK 0.0002 6 C3 -3.4790 -0.1750 1.0460 C.3 1 UNK 0.0036 7 C4 -2.1190 0.3010 1.5670 C.3 1 UNK 0.0436 8 C5 -1.2950 0.9770 0.4740 C.3 1 UNK 0.1685 9 C6 -1.1250 0.0650 -0.7420 C.3 1 UNK 0.0436 10 C7 -4.2500 -0.9010 2.1490 C.3 1 UNK 0.0001 11 C8 -2.1710 -1.5250 -2.3780 C.3 1 UNK 0.0001 12 C9 -3.2410 0.6900 -1.9910 C.3 1 UNK 0.0001 13 H 1.8840 1.6570 0.3910 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 2 13 1 5 4 11 1 6 4 12 1 7 4 9 1 8 4 5 1 9 5 6 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 @MOLECULE FDBF03441_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0001 2 C1 23.0040 -14.2930 0.4240 C.3 1 UNK -0.0007 3 C2 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0179 4 C3 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1654 5 C4 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0433 6 C5 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0037 7 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4451 8 C6 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.4180 9 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2376 10 C7 20.5090 -14.5070 0.6750 C.3 1 UNK -0.0000 11 H 25.1020 -13.7430 0.1360 H 1 UNK 0.0351 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 3 11 1 7 4 7 1 8 4 5 1 9 5 6 1 10 7 8 1 11 8 9 2 @MOLECULE FDBF03441_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 21.6560 -13.5520 0.2930 C.3 1 UNK 0.0002 2 C1 23.0040 -14.2930 0.4240 C.3 1 UNK 0.0037 3 C2 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0436 4 C3 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1685 5 C4 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0436 6 C5 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0037 7 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4549 8 C6 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.2949 9 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2546 10 C7 20.5090 -14.5070 0.6750 C.3 1 UNK 0.0000 11 H 26.7430 -10.6500 -0.9830 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 9 2 11 8 11 1 @MOLECULE FDBF03441_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0040 2 C1 23.0040 -14.2930 0.4240 C.3 1 UNK 0.0034 3 C2 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0436 4 C3 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1694 5 C4 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0436 6 C5 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0034 7 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4447 8 C6 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.4180 9 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2376 10 C7 20.5090 -14.5070 0.6750 C.3 1 UNK -0.0264 11 H 19.5380 -14.0200 0.5010 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 7 8 1 10 8 9 2 11 10 11 1 @MOLECULE FDBF03442_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 25.3780 -13.8730 0.0020 O.3 1 UNK -0.3499 2 C 25.7820 -15.0360 0.7300 C.3 1 UNK 0.1742 3 C1 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0198 4 C2 23.0040 -14.2930 0.4240 C.3 1 UNK 0.0291 5 C3 24.1920 -13.3140 0.5790 C.3 1 UNK 0.1548 6 C4 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1962 7 C5 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0459 8 C6 21.6400 -12.3160 1.2150 C.3 1 UNK -0.0004 9 O1 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4422 10 C7 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.4181 11 O2 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2375 12 H 20.8370 -14.2340 0.5660 H 1 UNK 0.0316 @BOND 1 1 5 1 2 1 2 1 3 3 4 1 4 3 12 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 11 9 10 1 12 10 11 2 @MOLECULE FDBF03442_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 25.3780 -13.8730 0.0020 O.3 1 UNK -0.3499 2 C 25.7820 -15.0360 0.7300 C.3 1 UNK 0.1742 3 C1 21.6560 -13.5520 0.2930 C.3 1 UNK 0.0027 4 C2 23.0040 -14.2930 0.4240 C.3 1 UNK 0.0333 5 C3 24.1920 -13.3140 0.5790 C.3 1 UNK 0.1551 6 C4 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1953 7 C5 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0462 8 C6 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0039 9 O1 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4524 10 C7 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.2950 11 O2 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2546 12 H 26.7430 -10.6500 -0.9830 H 1 UNK 0.1512 @BOND 1 1 5 1 2 1 2 1 3 3 4 1 4 3 8 1 5 4 5 1 6 5 6 1 7 6 9 1 8 6 7 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 @MOLECULE FDBF03443_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 27.0810 -10.4250 -0.9690 C.3 1 UNK 0.0772 2 C1 27.8100 -10.6780 0.3670 C.3 1 UNK 0.0070 3 C2 21.6560 -13.5520 0.2930 C.3 1 UNK 0.0002 4 C3 23.0040 -14.2930 0.4240 C.3 1 UNK 0.0037 5 C4 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0436 6 C5 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1688 7 C6 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0436 8 C7 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0037 9 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4525 10 C8 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.3123 11 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2505 12 H 27.7610 -10.6760 -1.7960 H 1 UNK 0.0428 @BOND 1 1 12 1 2 1 10 1 3 1 2 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 11 9 10 1 12 10 11 2 @MOLECULE FDBF03443_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 27.0810 -10.4250 -0.9690 C.3 1 UNK 0.0772 2 C1 27.8100 -10.6780 0.3670 C.3 1 UNK 0.0070 3 C2 21.6560 -13.5520 0.2930 C.3 1 UNK 0.0002 4 C3 23.0040 -14.2930 0.4240 C.3 1 UNK 0.0037 5 C4 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0436 6 C5 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1688 7 C6 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0436 8 C7 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0037 9 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4525 10 C8 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.3123 11 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2505 12 H 26.8260 -9.3580 -1.0500 H 1 UNK 0.0428 @BOND 1 1 12 1 2 1 10 1 3 1 2 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 11 9 10 1 12 10 11 2 @MOLECULE FDBF03443_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 27.0810 -10.4250 -0.9690 C.3 1 UNK 0.1096 2 C1 27.8100 -10.6780 0.3670 C.3 1 UNK 0.0122 3 C2 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0222 4 C3 23.0040 -14.2930 0.4240 C.3 1 UNK -0.0005 5 C4 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0433 6 C5 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1688 7 C6 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0433 8 C7 21.6400 -12.3160 1.2150 C.3 1 UNK -0.0005 9 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4523 10 C8 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.3169 11 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2501 12 H 20.8370 -14.2340 0.5660 H 1 UNK 0.0316 @BOND 1 1 10 1 2 1 2 1 3 3 4 1 4 3 12 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 11 9 10 1 12 10 11 2 @MOLECULE FDBF03443_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 27.0810 -10.4250 -0.9690 C.3 1 UNK 0.1096 2 C1 27.8100 -10.6780 0.3670 C.3 1 UNK 0.0122 3 C2 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0001 4 C3 23.0040 -14.2930 0.4240 C.3 1 UNK -0.0007 5 C4 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0179 6 C5 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1648 7 C6 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0433 8 C7 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0037 9 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4526 10 C8 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.3169 11 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2501 12 H 25.1020 -13.7430 0.1360 H 1 UNK 0.0351 @BOND 1 1 10 1 2 1 2 1 3 3 4 1 4 3 8 1 5 4 5 1 6 5 6 1 7 5 12 1 8 6 9 1 9 6 7 1 10 7 8 1 11 9 10 1 12 10 11 2 @MOLECULE FDBF03444_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 25.3780 -13.8730 0.0020 O.3 1 UNK -0.3499 2 C 25.7820 -15.0360 0.7300 C.3 1 UNK 0.1742 3 C1 21.6560 -13.5520 0.2930 C.3 1 UNK 0.0027 4 C2 23.0040 -14.2930 0.4240 C.3 1 UNK 0.0333 5 C3 24.1920 -13.3140 0.5790 C.3 1 UNK 0.1551 6 C4 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1953 7 C5 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0462 8 C6 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0039 9 O1 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4524 10 C7 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.2950 11 O2 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2546 12 C8 20.5090 -14.5070 0.6750 C.3 1 UNK 0.0001 13 H 26.7430 -10.6500 -0.9830 H 1 UNK 0.1512 @BOND 1 1 5 1 2 1 2 1 3 3 4 1 4 3 12 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 11 9 10 1 12 10 11 2 13 10 13 1 @MOLECULE FDBF03444_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 25.3780 -13.8730 0.0020 O.3 1 UNK -0.3499 2 C 25.7820 -15.0360 0.7300 C.3 1 UNK 0.1742 3 C1 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0016 4 C2 23.0040 -14.2930 0.4240 C.3 1 UNK 0.0330 5 C3 24.1920 -13.3140 0.5790 C.3 1 UNK 0.1551 6 C4 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1962 7 C5 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0462 8 C6 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0036 9 O1 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4422 10 C7 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.4181 11 O2 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2375 12 C8 20.5090 -14.5070 0.6750 C.3 1 UNK -0.0263 13 H 19.5380 -14.0200 0.5010 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 1 3 3 4 1 4 3 12 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 11 9 10 1 12 10 11 2 13 12 13 1 @MOLECULE FDBF03445_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 27.0810 -10.4250 -0.9690 C.3 1 UNK 0.0772 2 C1 27.8100 -10.6780 0.3670 C.3 1 UNK 0.0070 3 C2 21.6560 -13.5520 0.2930 C.3 1 UNK 0.0002 4 C3 23.0040 -14.2930 0.4240 C.3 1 UNK 0.0037 5 C4 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0436 6 C5 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1688 7 C6 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0436 8 C7 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0037 9 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4525 10 C8 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.3123 11 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2505 12 C9 20.5090 -14.5070 0.6750 C.3 1 UNK 0.0000 13 H 27.7610 -10.6760 -1.7960 H 1 UNK 0.0428 @BOND 1 1 13 1 2 1 10 1 3 1 2 1 4 3 4 1 5 3 12 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 9 1 10 6 7 1 11 7 8 1 12 9 10 1 13 10 11 2 @MOLECULE FDBF03445_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 27.0810 -10.4250 -0.9690 C.3 1 UNK 0.0772 2 C1 27.8100 -10.6780 0.3670 C.3 1 UNK 0.0070 3 C2 21.6560 -13.5520 0.2930 C.3 1 UNK 0.0002 4 C3 23.0040 -14.2930 0.4240 C.3 1 UNK 0.0037 5 C4 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0436 6 C5 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1688 7 C6 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0436 8 C7 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0037 9 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4525 10 C8 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.3123 11 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2505 12 C9 20.5090 -14.5070 0.6750 C.3 1 UNK 0.0000 13 H 26.8260 -9.3580 -1.0500 H 1 UNK 0.0428 @BOND 1 1 13 1 2 1 10 1 3 1 2 1 4 3 4 1 5 3 12 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 9 1 10 6 7 1 11 7 8 1 12 9 10 1 13 10 11 2 @MOLECULE FDBF03445_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 27.0810 -10.4250 -0.9690 C.3 1 UNK 0.1096 2 C1 27.8100 -10.6780 0.3670 C.3 1 UNK 0.0122 3 C2 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0001 4 C3 23.0040 -14.2930 0.4240 C.3 1 UNK -0.0007 5 C4 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0179 6 C5 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1648 7 C6 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0433 8 C7 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0037 9 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4526 10 C8 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.3169 11 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2501 12 C9 20.5090 -14.5070 0.6750 C.3 1 UNK -0.0000 13 H 25.1020 -13.7430 0.1360 H 1 UNK 0.0351 @BOND 1 1 10 1 2 1 2 1 3 3 4 1 4 3 12 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 13 1 9 6 9 1 10 6 7 1 11 7 8 1 12 9 10 1 13 10 11 2 @MOLECULE FDBF03445_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 27.0810 -10.4250 -0.9690 C.3 1 UNK 0.1096 2 C1 27.8100 -10.6780 0.3670 C.3 1 UNK 0.0122 3 C2 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0040 4 C3 23.0040 -14.2930 0.4240 C.3 1 UNK 0.0034 5 C4 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0436 6 C5 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1688 7 C6 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0436 8 C7 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0034 9 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4523 10 C8 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.3169 11 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2501 12 C9 20.5090 -14.5070 0.6750 C.3 1 UNK -0.0264 13 H 19.5380 -14.0200 0.5010 H 1 UNK 0.0313 @BOND 1 1 10 1 2 1 2 1 3 3 4 1 4 3 12 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 11 9 10 1 12 10 11 2 13 12 13 1 @MOLECULE FDBF03446_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0222 2 C1 23.0040 -14.2930 0.4240 C.3 1 UNK -0.0005 3 C2 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0433 4 C3 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1693 5 C4 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0433 6 C5 21.6400 -12.3160 1.2150 C.3 1 UNK -0.0005 7 H 20.8370 -14.2340 0.5660 H 1 UNK 0.0316 8 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4447 9 C6 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.4180 10 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2376 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 1 9 8 9 1 10 9 10 2 @MOLECULE FDBF03446_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 21.6560 -13.5520 0.2930 C.3 1 UNK -0.0001 2 C1 23.0040 -14.2930 0.4240 C.3 1 UNK -0.0007 3 C2 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0179 4 C3 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1654 5 C4 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0433 6 C5 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0037 7 H 25.1020 -13.7430 0.1360 H 1 UNK 0.0351 8 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4451 9 C6 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.4180 10 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2376 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 8 1 7 4 5 1 8 5 6 1 9 8 9 1 10 9 10 2 @MOLECULE FDBF03446_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 21.6560 -13.5520 0.2930 C.3 1 UNK 0.0002 2 C1 23.0040 -14.2930 0.4240 C.3 1 UNK 0.0037 3 C2 24.1920 -13.3140 0.5790 C.3 1 UNK 0.0436 4 C3 23.8460 -11.9410 -0.0420 C.3 1 UNK 0.1685 5 C4 22.7080 -11.2910 0.7750 C.3 1 UNK 0.0436 6 C5 21.6400 -12.3160 1.2150 C.3 1 UNK 0.0037 7 O 24.9780 -11.0590 -0.0060 O.3 1 UNK -0.4549 8 C6 25.8270 -11.2590 -1.0220 C.2 1 UNK 0.2949 9 O1 25.6200 -12.0490 -1.9300 O.2 1 UNK -0.2546 10 H 26.7430 -10.6500 -0.9830 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 7 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 9 2 10 8 10 1 @MOLECULE FDBF03447_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK -0.0089 2 N -4.6400 0.6760 -0.2670 N.3 1 UNK -0.2198 3 C1 -3.2680 0.1510 -0.2190 C.3 1 UNK 0.0686 4 C2 -3.2480 -0.8490 -1.3770 C.3 1 UNK 0.0185 5 C3 -4.7020 -1.2640 -1.5750 C.3 1 UNK 0.0202 6 C4 -5.4820 -0.4950 -0.5220 C.3 1 UNK 0.0887 7 H -1.1980 0.7840 -0.4390 H 1 UNK 0.0327 @BOND 1 1 7 1 2 1 3 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF03447_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1650 0.1010 0.2650 N.3 1 UNK -0.2985 2 C -2.7230 0.2570 0.0310 C.3 1 UNK 0.0541 3 C1 -2.5630 1.7740 -0.0920 C.3 1 UNK 0.0171 4 C2 -3.9280 2.2880 -0.5360 C.3 1 UNK 0.0185 5 C3 -4.8000 1.0490 -0.6540 C.3 1 UNK 0.0686 6 C4 -1.8630 -0.3120 1.1530 C.3 1 UNK 0.0171 7 H -4.5250 -0.9250 0.0970 H 1 UNK 0.1232 @BOND 1 1 5 1 2 1 2 1 3 1 7 1 4 2 3 1 5 2 6 1 6 3 4 1 7 4 5 1 @MOLECULE FDBF03447_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3770 -1.3100 -1.6700 N.3 1 UNK -0.2198 2 C -3.3840 -1.4420 -0.6050 C.3 1 UNK 0.0725 3 C1 -2.7720 -0.8110 0.6490 C.3 1 UNK 0.0146 4 C2 -1.2840 -0.8100 0.3410 C.3 1 UNK -0.0036 5 C3 -1.2710 -0.5030 -1.1460 C.3 1 UNK 0.0844 6 C4 -4.7180 -0.8140 -0.9860 C.3 1 UNK 0.0188 7 H -0.7250 -0.0710 0.9330 H 1 UNK 0.0330 @BOND 1 1 5 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 7 1 @MOLECULE FDBF03447_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5650 -0.8800 -0.9310 C.3 1 UNK -0.0089 2 N 4.9250 -0.8800 -0.1000 N.3 1 UNK -0.2198 3 C1 3.5370 -0.4790 0.1710 C.3 1 UNK 0.0686 4 C2 3.2310 -1.1970 1.4870 C.3 1 UNK 0.0185 5 C3 4.5850 -1.4030 2.1570 C.3 1 UNK 0.0202 6 C4 5.6000 -0.8040 1.1980 C.3 1 UNK 0.0887 7 H 1.5290 -0.6360 -0.6550 H 1 UNK 0.0327 @BOND 1 1 7 1 2 1 3 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF03447_H_5 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5650 -0.8800 -0.9310 C.3 1 UNK 0.0171 2 N 4.9250 -0.8800 -0.1000 N.3 1 UNK -0.2985 3 C1 3.5370 -0.4790 0.1710 C.3 1 UNK 0.0541 4 C2 3.2310 -1.1970 1.4870 C.3 1 UNK 0.0171 5 C3 4.5850 -1.4030 2.1570 C.3 1 UNK 0.0185 6 C4 5.6000 -0.8040 1.1980 C.3 1 UNK 0.0686 7 H 5.4220 -0.2490 -0.8510 H 1 UNK 0.1232 @BOND 1 1 3 1 2 2 7 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF03448_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0380 1.3630 0.9550 C.3 1 UNK 0.0721 2 C1 -6.4660 1.8740 0.8580 C.3 1 UNK 0.0188 3 C2 -2.2030 1.2280 -0.3830 C.3 1 UNK -0.0103 4 N -4.6400 0.6760 -0.2670 N.3 1 UNK -0.2743 5 C3 -3.2680 0.1510 -0.2190 C.3 1 UNK 0.0533 6 C4 -3.2480 -0.8490 -1.3770 C.3 1 UNK 0.0171 7 C5 -4.7020 -1.2640 -1.5750 C.3 1 UNK 0.0187 8 C6 -5.4820 -0.4950 -0.5220 C.3 1 UNK 0.0721 9 H -1.1980 0.7840 -0.4390 H 1 UNK 0.0326 @BOND 1 1 4 1 2 1 2 1 3 3 9 1 4 3 5 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03448_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5840 -0.0430 -1.0950 C.3 1 UNK 0.0721 2 C1 7.0340 -0.4390 -1.2800 C.3 1 UNK 0.0188 3 C2 2.5650 -0.8800 -0.9310 C.3 1 UNK -0.0103 4 N 4.9250 -0.8800 -0.1000 N.3 1 UNK -0.2743 5 C3 3.5370 -0.4790 0.1710 C.3 1 UNK 0.0533 6 C4 3.2310 -1.1970 1.4870 C.3 1 UNK 0.0171 7 C5 4.5850 -1.4030 2.1570 C.3 1 UNK 0.0187 8 C6 5.6000 -0.8040 1.1980 C.3 1 UNK 0.0721 9 H 1.5290 -0.6360 -0.6550 H 1 UNK 0.0326 @BOND 1 1 2 1 2 1 4 1 3 3 9 1 4 3 5 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03449_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2030 1.2280 -0.3830 C.3 1 UNK 0.1321 2 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2778 3 C1 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2195 4 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.2073 5 N1 -4.6400 0.6760 -0.2670 N.3 1 UNK -0.2177 6 C2 -3.2680 0.1510 -0.2190 C.3 1 UNK 0.0944 7 C3 -3.2480 -0.8490 -1.3770 C.3 1 UNK 0.0207 8 C4 -4.7020 -1.2640 -1.5750 C.3 1 UNK 0.0203 9 C5 -5.4820 -0.4950 -0.5220 C.3 1 UNK 0.0888 10 H 0.8910 -0.0060 0.4880 H 1 UNK 0.1269 @BOND 1 1 4 1 2 1 6 1 3 2 3 2 4 3 4 am 5 3 10 1 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF03449_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8310 -1.0160 0.6760 C.3 1 UNK 0.1312 2 N -4.1230 -0.1280 0.2150 N.3 1 UNK -0.2971 3 C1 -2.6850 0.1700 0.2460 C.3 1 UNK 0.0760 4 C2 -2.6010 1.3230 1.2490 C.3 1 UNK 0.0189 5 C3 -3.9780 1.9790 1.2250 C.3 1 UNK 0.0185 6 C4 -4.7800 1.1820 0.2100 C.3 1 UNK 0.0686 7 O 0.1470 -1.1390 -1.4010 O.2 1 UNK -0.2633 8 C5 0.4430 -0.7390 -0.2790 C.2 1 UNK 0.3202 9 N1 -0.4510 -0.6460 0.7860 N.am 1 UNK -0.1963 10 H -4.4240 -0.7320 -0.6540 H 1 UNK 0.1233 @BOND 1 1 3 1 2 1 9 1 3 2 10 1 4 2 6 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 2 10 8 9 am @MOLECULE FDBF03449_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1650 0.1010 0.2650 N.3 1 UNK -0.2711 2 C -2.7230 0.2570 0.0310 C.3 1 UNK 0.0793 3 C1 -2.5630 1.7740 -0.0920 C.3 1 UNK 0.0192 4 C2 -3.9280 2.2880 -0.5360 C.3 1 UNK 0.0188 5 C3 -4.8000 1.0490 -0.6540 C.3 1 UNK 0.0722 6 O -0.0120 -1.9820 -0.2720 O.2 1 UNK -0.2778 7 C4 0.3550 -0.9170 0.2190 C.2 1 UNK 0.2195 8 N1 -0.4740 -0.0480 0.9250 N.am 1 UNK -0.2073 9 C5 -1.8630 -0.3120 1.1530 C.3 1 UNK 0.1307 10 C6 -4.6420 -1.2580 0.0430 C.3 1 UNK 0.0896 11 H 1.4090 -0.6170 0.1250 H 1 UNK 0.1269 @BOND 1 1 5 1 2 1 2 1 3 1 10 1 4 2 3 1 5 2 9 1 6 3 4 1 7 4 5 1 8 6 7 2 9 7 11 1 10 7 8 am 11 8 9 1 @MOLECULE FDBF03449_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1650 0.1010 0.2650 N.3 1 UNK -0.2763 2 C -2.7230 0.2570 0.0310 C.3 1 UNK 0.0791 3 C1 -2.5630 1.7740 -0.0920 C.3 1 UNK 0.0192 4 C2 -3.9280 2.2880 -0.5360 C.3 1 UNK 0.0188 5 C3 -4.8000 1.0490 -0.6540 C.3 1 UNK 0.0719 6 O -0.0120 -1.9820 -0.2720 O.2 1 UNK -0.2633 7 C4 0.3550 -0.9170 0.2190 C.2 1 UNK 0.3202 8 N1 -0.4740 -0.0480 0.9250 N.am 1 UNK -0.1963 9 C5 -1.8630 -0.3120 1.1530 C.3 1 UNK 0.1314 10 C6 -4.6420 -1.2580 0.0430 C.3 1 UNK 0.0459 11 H -5.7290 -1.3360 0.1920 H 1 UNK 0.0495 @BOND 1 1 5 1 2 1 2 1 3 1 10 1 4 2 3 1 5 2 9 1 6 3 4 1 7 4 5 1 8 6 7 2 9 7 8 am 10 8 9 1 11 10 11 1 @MOLECULE FDBF03449_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5650 -0.8800 -0.9310 C.3 1 UNK 0.1312 2 N 4.9250 -0.8800 -0.1000 N.3 1 UNK -0.2971 3 C1 3.5370 -0.4790 0.1710 C.3 1 UNK 0.0760 4 C2 3.2310 -1.1970 1.4870 C.3 1 UNK 0.0189 5 C3 4.5850 -1.4030 2.1570 C.3 1 UNK 0.0185 6 C4 5.6000 -0.8040 1.1980 C.3 1 UNK 0.0686 7 O 1.1820 1.5790 -1.4620 O.2 1 UNK -0.2633 8 C5 0.6210 0.6610 -0.8700 C.2 1 UNK 0.3202 9 N1 1.2150 -0.5630 -0.5710 N.am 1 UNK -0.1963 10 H 5.4220 -0.2490 -0.8510 H 1 UNK 0.1233 @BOND 1 1 9 1 2 1 3 1 3 2 10 1 4 2 3 1 5 2 6 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 2 10 8 9 am @MOLECULE FDBF03449_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5650 -0.8800 -0.9310 C.3 1 UNK 0.1321 2 N 4.9250 -0.8800 -0.1000 N.3 1 UNK -0.2177 3 C1 3.5370 -0.4790 0.1710 C.3 1 UNK 0.0944 4 C2 3.2310 -1.1970 1.4870 C.3 1 UNK 0.0207 5 C3 4.5850 -1.4030 2.1570 C.3 1 UNK 0.0203 6 C4 5.6000 -0.8040 1.1980 C.3 1 UNK 0.0888 7 O 1.1820 1.5790 -1.4620 O.2 1 UNK -0.2778 8 C5 0.6210 0.6610 -0.8700 C.2 1 UNK 0.2195 9 N1 1.2150 -0.5630 -0.5710 N.am 1 UNK -0.2073 10 H -0.4150 0.7960 -0.5250 H 1 UNK 0.1269 @BOND 1 1 9 1 2 1 3 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 9 am 10 8 10 1 @MOLECULE FDBF03450_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0380 1.3630 0.9550 C.3 1 UNK 0.0721 2 C1 -6.4660 1.8740 0.8580 C.3 1 UNK 0.0188 3 C2 -2.2030 1.2280 -0.3830 C.3 1 UNK 0.1307 4 O -0.4420 0.6940 1.8200 O.2 1 UNK -0.2778 5 C3 -0.1050 0.4250 0.6700 C.2 1 UNK 0.2195 6 N -0.8730 0.6400 -0.4570 N.am 1 UNK -0.2073 7 N1 -4.6400 0.6760 -0.2670 N.3 1 UNK -0.2723 8 C4 -3.2680 0.1510 -0.2190 C.3 1 UNK 0.0793 9 C5 -3.2480 -0.8490 -1.3770 C.3 1 UNK 0.0192 10 C6 -4.7020 -1.2640 -1.5750 C.3 1 UNK 0.0188 11 C7 -5.4820 -0.4950 -0.5220 C.3 1 UNK 0.0721 12 H 0.8910 -0.0060 0.4880 H 1 UNK 0.1269 @BOND 1 1 7 1 2 1 2 1 3 3 6 1 4 3 8 1 5 4 5 2 6 5 6 am 7 5 12 1 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF03450_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5840 -0.0430 -1.0950 C.3 1 UNK 0.0721 2 C1 7.0340 -0.4390 -1.2800 C.3 1 UNK 0.0188 3 C2 2.5650 -0.8800 -0.9310 C.3 1 UNK 0.1307 4 N 4.9250 -0.8800 -0.1000 N.3 1 UNK -0.2723 5 C3 3.5370 -0.4790 0.1710 C.3 1 UNK 0.0793 6 C4 3.2310 -1.1970 1.4870 C.3 1 UNK 0.0192 7 C5 4.5850 -1.4030 2.1570 C.3 1 UNK 0.0188 8 C6 5.6000 -0.8040 1.1980 C.3 1 UNK 0.0721 9 O 1.1820 1.5790 -1.4620 O.2 1 UNK -0.2778 10 C7 0.6210 0.6610 -0.8700 C.2 1 UNK 0.2195 11 N1 1.2150 -0.5630 -0.5710 N.am 1 UNK -0.2073 12 H -0.4150 0.7960 -0.5250 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 4 1 3 3 11 1 4 3 5 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 2 11 10 11 am 12 10 12 1 @MOLECULE FDBF03451_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.3360 -3.5040 -2.4210 O.3 1 UNK -0.4717 2 C -8.3320 -2.5190 -2.7220 C.3 1 UNK 0.2525 3 C1 -4.8720 -1.1670 -0.9320 C.ar 1 UNK 0.0046 4 C2 -6.0270 -1.6450 -1.5540 C.ar 1 UNK 0.0367 5 C3 -6.1800 -3.0120 -1.8080 C.ar 1 UNK 0.1361 6 C4 -5.1620 -3.8980 -1.4440 C.ar 1 UNK 0.0297 7 C5 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0795 8 C6 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0175 9 C7 -2.7100 -1.5960 0.0840 C.ar 1 UNK 0.0024 10 C8 -1.7300 -2.5200 0.4530 C.ar 1 UNK 0.0106 11 C9 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.0366 12 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2539 13 C10 -5.3170 -5.3900 -1.7270 C.3 1 UNK 0.0358 14 H -1.1010 -4.5830 0.3860 H 1 UNK 0.0836 @BOND 1 1 2 1 2 1 5 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 13 1 8 6 7 ar 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 14 1 @MOLECULE FDBF03451_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.3360 -3.5040 -2.4210 O.3 1 UNK -0.4717 2 C -8.3320 -2.5190 -2.7220 C.3 1 UNK 0.2525 3 C1 -4.8720 -1.1670 -0.9320 C.ar 1 UNK 0.0040 4 C2 -6.0270 -1.6450 -1.5540 C.ar 1 UNK 0.0367 5 C3 -6.1800 -3.0120 -1.8080 C.ar 1 UNK 0.1361 6 C4 -5.1620 -3.8980 -1.4440 C.ar 1 UNK 0.0297 7 C5 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0796 8 C6 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0098 9 C7 -2.7100 -1.5960 0.0840 C.ar 1 UNK -0.0421 10 C8 -1.7300 -2.5200 0.4530 C.ar 1 UNK 0.0124 11 C9 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.0982 12 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2441 13 C10 -5.3170 -5.3900 -1.7270 C.3 1 UNK 0.0358 14 H -2.5840 -0.5220 0.2860 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 5 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 13 1 8 6 7 ar 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 14 1 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF03452_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5500 -0.2310 0.3410 O.3 1 UNK -0.5054 2 C -4.8720 -1.1670 -0.9320 C.ar 1 UNK 0.0045 3 C1 -6.0270 -1.6450 -1.5540 C.ar 1 UNK -0.0001 4 C2 -6.1800 -3.0120 -1.8080 C.ar 1 UNK -0.0028 5 C3 -5.1620 -3.8980 -1.4440 C.ar 1 UNK -0.0041 6 C4 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0802 7 C5 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0511 8 C6 -2.7100 -1.5960 0.0840 C.ar 1 UNK 0.1366 9 C7 -1.7300 -2.5200 0.4530 C.ar 1 UNK 0.0573 10 C8 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.1019 11 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2440 12 C9 -5.3170 -5.3900 -1.7270 C.3 1 UNK 0.0326 13 H -1.8340 0.0370 1.1320 H 1 UNK 0.2922 @BOND 1 1 8 1 2 1 13 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 12 1 8 5 6 ar 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar @MOLECULE FDBF03452_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5500 -0.2310 0.3410 O.3 1 UNK -0.2865 2 C -4.8720 -1.1670 -0.9320 C.ar 1 UNK 0.0041 3 C1 -6.0270 -1.6450 -1.5540 C.ar 1 UNK -0.0084 4 C2 -6.1800 -3.0120 -1.8080 C.ar 1 UNK -0.0476 5 C3 -5.1620 -3.8980 -1.4440 C.ar 1 UNK -0.0118 6 C4 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0798 7 C5 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0563 8 C6 -2.7100 -1.5960 0.0840 C.ar 1 UNK 0.1986 9 C7 -1.7300 -2.5200 0.4530 C.ar 1 UNK 0.0627 10 C8 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.1021 11 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2440 12 C9 -5.3170 -5.3900 -1.7270 C.3 1 UNK 0.0320 13 H -7.0900 -3.3990 -2.2900 H 1 UNK 0.0627 @BOND 1 1 8 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 13 1 6 4 5 ar 7 5 12 1 8 5 6 ar 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar @MOLECULE FDBF03452_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5500 -0.2310 0.3410 O.3 1 UNK -0.2865 2 C -4.8720 -1.1670 -0.9320 C.ar 1 UNK 0.0047 3 C1 -6.0270 -1.6450 -1.5540 C.ar 1 UNK -0.0001 4 C2 -6.1800 -3.0120 -1.8080 C.ar 1 UNK -0.0028 5 C3 -5.1620 -3.8980 -1.4440 C.ar 1 UNK -0.0041 6 C4 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0796 7 C5 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0563 8 C6 -2.7100 -1.5960 0.0840 C.ar 1 UNK 0.1980 9 C7 -1.7300 -2.5200 0.4530 C.ar 1 UNK 0.0526 10 C8 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.0398 11 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2538 12 C9 -5.3170 -5.3900 -1.7270 C.3 1 UNK 0.0326 13 H -1.1010 -4.5830 0.3860 H 1 UNK 0.0837 @BOND 1 1 8 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 12 1 7 5 6 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 13 1 @MOLECULE FDBF03453_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5300 -5.5100 1.9160 C.3 1 UNK 0.0408 2 C1 2.5850 -6.4080 3.1660 C.3 1 UNK 0.0063 3 C2 3.6240 -5.9360 0.9180 C.3 1 UNK 0.0063 4 N 0.3520 -4.5500 1.0730 N.ar 1 UNK -0.2511 5 C3 -0.8260 -4.8290 0.4720 C.ar 1 UNK 0.0656 6 S -0.9300 -6.5120 0.1280 S.2 1 UNK -0.0746 7 C4 0.5880 -6.8030 0.7830 C.ar 1 UNK 0.0509 8 C5 1.1590 -5.6210 1.2580 C.ar 1 UNK 0.0649 9 H -1.6240 -4.1150 0.2220 H 1 UNK 0.0907 @BOND 1 1 3 1 2 1 8 1 3 1 2 1 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 5 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF03455_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5500 -0.2310 0.3410 O.3 1 UNK -0.5054 2 O1 -7.3360 -3.5040 -2.4210 O.3 1 UNK -0.4717 3 C -8.3320 -2.5190 -2.7220 C.3 1 UNK 0.2525 4 C1 -4.8720 -1.1670 -0.9320 C.ar 1 UNK 0.0076 5 C2 -6.0270 -1.6450 -1.5540 C.ar 1 UNK 0.0368 6 C3 -6.1800 -3.0120 -1.8080 C.ar 1 UNK 0.1361 7 C4 -5.1620 -3.8980 -1.4440 C.ar 1 UNK 0.0298 8 C5 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0831 9 C6 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0513 10 C7 -2.7100 -1.5960 0.0840 C.ar 1 UNK 0.1366 11 C8 -1.7300 -2.5200 0.4530 C.ar 1 UNK 0.0573 12 C9 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.1019 13 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2439 14 C10 -5.3170 -5.3900 -1.7270 C.3 1 UNK 0.0358 15 H -1.8340 0.0370 1.1320 H 1 UNK 0.2922 @BOND 1 1 10 1 2 1 15 1 3 2 3 1 4 2 6 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 14 1 10 7 8 ar 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF03455_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5500 -0.2310 0.3410 O.3 1 UNK -0.2865 2 O1 -7.3360 -3.5040 -2.4210 O.3 1 UNK -0.4717 3 C -8.3320 -2.5190 -2.7220 C.3 1 UNK 0.2525 4 C1 -4.8720 -1.1670 -0.9320 C.ar 1 UNK 0.0078 5 C2 -6.0270 -1.6450 -1.5540 C.ar 1 UNK 0.0368 6 C3 -6.1800 -3.0120 -1.8080 C.ar 1 UNK 0.1361 7 C4 -5.1620 -3.8980 -1.4440 C.ar 1 UNK 0.0298 8 C5 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0825 9 C6 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0565 10 C7 -2.7100 -1.5960 0.0840 C.ar 1 UNK 0.1980 11 C8 -1.7300 -2.5200 0.4530 C.ar 1 UNK 0.0526 12 C9 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.0398 13 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2537 14 C10 -5.3170 -5.3900 -1.7270 C.3 1 UNK 0.0358 15 H -1.1010 -4.5830 0.3860 H 1 UNK 0.0837 @BOND 1 1 10 1 2 2 3 1 3 2 6 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 14 1 9 7 8 ar 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 15 1 @MOLECULE FDBF03456_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8720 -1.1670 -0.9320 C.ar 1 UNK 0.0009 2 C1 -6.0270 -1.6450 -1.5540 C.ar 1 UNK -0.0085 3 C2 -6.1800 -3.0120 -1.8080 C.ar 1 UNK -0.0476 4 C3 -5.1620 -3.8980 -1.4440 C.ar 1 UNK -0.0119 5 C4 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0767 6 C5 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0174 7 C6 -2.7100 -1.5960 0.0840 C.ar 1 UNK 0.0031 8 C7 -1.7300 -2.5200 0.4530 C.ar 1 UNK 0.0207 9 C8 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.0988 10 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2442 11 C9 -5.3170 -5.3900 -1.7270 C.3 1 UNK 0.0320 12 H -7.0900 -3.3990 -2.2900 H 1 UNK 0.0627 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 12 1 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 5 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF03456_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8720 -1.1670 -0.9320 C.ar 1 UNK 0.0015 2 C1 -6.0270 -1.6450 -1.5540 C.ar 1 UNK -0.0002 3 C2 -6.1800 -3.0120 -1.8080 C.ar 1 UNK -0.0028 4 C3 -5.1620 -3.8980 -1.4440 C.ar 1 UNK -0.0042 5 C4 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0766 6 C5 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0173 7 C6 -2.7100 -1.5960 0.0840 C.ar 1 UNK 0.0024 8 C7 -1.7300 -2.5200 0.4530 C.ar 1 UNK 0.0106 9 C8 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.0366 10 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2540 11 C9 -5.3170 -5.3900 -1.7270 C.3 1 UNK 0.0326 12 H -1.1010 -4.5830 0.3860 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 @MOLECULE FDBF03456_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8720 -1.1670 -0.9320 C.ar 1 UNK 0.0009 2 C1 -6.0270 -1.6450 -1.5540 C.ar 1 UNK -0.0002 3 C2 -6.1800 -3.0120 -1.8080 C.ar 1 UNK -0.0028 4 C3 -5.1620 -3.8980 -1.4440 C.ar 1 UNK -0.0042 5 C4 -4.0030 -3.4250 -0.8210 C.ar 1 UNK 0.0767 6 C5 -3.8620 -2.0580 -0.5570 C.ar 1 UNK 0.0096 7 C6 -2.7100 -1.5960 0.0840 C.ar 1 UNK -0.0421 8 C7 -1.7300 -2.5200 0.4530 C.ar 1 UNK 0.0124 9 C8 -1.8990 -3.8690 0.1350 C.ar 1 UNK 0.0982 10 N -3.0260 -4.2900 -0.4750 N.ar 1 UNK -0.2442 11 C9 -5.3170 -5.3900 -1.7270 C.3 1 UNK 0.0326 12 H -2.5840 -0.5220 0.2860 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 12 1 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF03457_H_1 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3040 2.1620 1.0740 C.3 1 UNK 0.0850 2 C1 -1.6590 1.6490 1.5920 C.3 1 UNK 0.0054 3 C2 -1.6160 0.1190 1.3730 C.3 1 UNK -0.0215 4 C3 -0.1620 -0.2320 0.9760 C.3 1 UNK 0.0054 5 C4 0.6600 0.9980 1.3990 C.3 1 UNK 0.0865 6 C5 1.9290 1.2320 0.6280 C.2 1 UNK 0.2413 7 O 2.1360 0.6950 -0.4480 O.2 1 UNK -0.2733 8 N 2.7570 2.1150 1.2140 N.am 1 UNK -0.2068 9 C6 3.6960 2.8630 0.4080 C.3 1 UNK 0.0997 10 C7 3.0620 3.9880 -0.4310 C.3 1 UNK 0.0434 11 C8 3.7250 4.3100 0.9260 C.3 1 UNK 0.0280 12 C9 3.8150 4.7880 -1.4550 C.2 1 UNK -0.0293 13 C10 3.3720 5.9710 -1.8960 C.2 1 UNK -0.0307 14 C11 2.0680 6.5980 -1.4700 C.3 1 UNK 0.0258 15 C12 1.9090 6.7020 0.0620 C.3 1 UNK 0.0064 16 C13 0.4120 6.8230 0.4120 C.3 1 UNK 0.0218 17 C14 0.0450 5.9220 1.6110 C.3 1 UNK 0.0935 18 N1 -0.4550 4.6390 1.1440 N.am 1 UNK -0.2778 19 C15 0.1050 3.5080 1.6330 C.2 1 UNK 0.2257 20 O1 0.9580 3.5480 2.5050 O.2 1 UNK -0.2749 21 C16 -1.5240 4.5540 0.1630 C.3 1 UNK 0.1148 22 H -2.3320 -0.1490 0.5820 H 1 UNK 0.0316 @BOND 1 1 5 1 2 1 2 1 3 1 19 1 4 2 3 1 5 3 22 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 2 10 6 8 am 11 8 9 1 12 9 10 1 13 9 11 1 14 10 12 1 15 10 11 1 16 12 13 2 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 21 1 23 18 19 am 24 19 20 2 @MOLECULE FDBF03457_H_2 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3040 2.1620 1.0740 C.3 1 UNK 0.0853 2 C1 -1.6590 1.6490 1.5920 C.3 1 UNK 0.0096 3 C2 -1.6160 0.1190 1.3730 C.3 1 UNK 0.0010 4 C3 -0.1620 -0.2320 0.9760 C.3 1 UNK 0.0096 5 C4 0.6600 0.9980 1.3990 C.3 1 UNK 0.0868 6 C5 1.9290 1.2320 0.6280 C.2 1 UNK 0.2410 7 O 2.1360 0.6950 -0.4480 O.2 1 UNK -0.2734 8 N 2.7570 2.1150 1.2140 N.am 1 UNK -0.2125 9 C6 3.6960 2.8630 0.4080 C.3 1 UNK 0.0643 10 C7 3.0620 3.9880 -0.4310 C.3 1 UNK 0.0378 11 C8 3.7250 4.3100 0.9260 C.3 1 UNK 0.0220 12 C9 3.8150 4.7880 -1.4550 C.2 1 UNK -0.0296 13 C10 3.3720 5.9710 -1.8960 C.2 1 UNK -0.0307 14 C11 2.0680 6.5980 -1.4700 C.3 1 UNK 0.0258 15 C12 1.9090 6.7020 0.0620 C.3 1 UNK 0.0064 16 C13 0.4120 6.8230 0.4120 C.3 1 UNK 0.0218 17 C14 0.0450 5.9220 1.6110 C.3 1 UNK 0.0935 18 N1 -0.4550 4.6390 1.1440 N.am 1 UNK -0.2778 19 C15 0.1050 3.5080 1.6330 C.2 1 UNK 0.2257 20 O1 0.9580 3.5480 2.5050 O.2 1 UNK -0.2749 21 C16 -1.5240 4.5540 0.1630 C.3 1 UNK 0.1148 22 H 4.6660 2.4240 0.1330 H 1 UNK 0.0534 @BOND 1 1 5 1 2 1 2 1 3 1 19 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 2 9 6 8 am 10 8 9 1 11 9 10 1 12 9 22 1 13 9 11 1 14 10 12 1 15 10 11 1 16 12 13 2 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 21 1 23 18 19 am 24 19 20 2 @MOLECULE FDBF03459_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8920 -0.7760 -1.9710 O.2 1 UNK -0.2793 2 C -1.1030 -0.9390 -0.7680 C.2 1 UNK 0.2043 3 N -2.2710 -0.5610 -0.1260 N.am 1 UNK -0.2733 4 C1 -2.5830 -0.7640 1.2650 C.3 1 UNK 0.0761 5 C2 -4.0150 -0.3790 1.5020 C.3 1 UNK 0.0226 6 C3 -2.9120 0.3790 2.1860 C.3 1 UNK 0.0216 7 C4 -4.5920 0.0260 0.1730 C.3 1 UNK 0.0372 8 C5 -3.4050 0.0850 -0.8170 C.3 1 UNK 0.1669 9 H -0.3430 -1.4130 -0.1290 H 1 UNK 0.1254 10 N1 -2.8170 2.5720 -1.4440 N.1 1 UNK -0.1942 11 C6 -3.0760 1.4760 -1.1680 C.1 1 UNK 0.0925 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 3 8 1 5 3 4 1 6 4 5 1 7 4 6 1 8 5 7 1 9 5 6 1 10 7 8 1 11 8 11 1 12 10 11 3 @MOLECULE FDBF03461_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8590 -0.1250 0.3540 N.3 1 UNK -0.2975 2 C 3.1350 1.0990 1.1040 C.3 1 UNK 0.0686 3 C1 3.7070 2.1780 0.1810 C.3 1 UNK 0.0171 4 C2 5.1510 1.9690 -0.2690 C.3 1 UNK 0.0015 5 C3 5.4450 0.6170 -0.9150 C.3 1 UNK 0.0015 6 C4 5.3680 -0.5290 0.0890 C.3 1 UNK 0.0171 7 C5 3.9600 -1.0880 0.3170 C.3 1 UNK 0.0686 8 H 1.9500 -0.6170 0.7300 H 1 UNK 0.1232 @BOND 1 1 7 1 2 1 8 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF03461_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2130 -3.2800 -0.3400 N.3 1 UNK -0.2715 2 C -2.4980 -2.6260 -1.4410 C.3 1 UNK 0.0718 3 C1 -1.4810 -1.5400 -1.0740 C.3 1 UNK 0.0131 4 C2 -0.6490 -1.8350 0.1770 C.3 1 UNK -0.0210 5 C3 -1.3810 -1.4130 1.4550 C.3 1 UNK -0.0027 6 C4 -2.6180 -2.2360 1.8050 C.3 1 UNK 0.0170 7 C5 -3.6730 -2.3640 0.7040 C.3 1 UNK 0.0721 8 C6 -4.3170 -4.0820 -0.8710 C.3 1 UNK 0.0896 9 H 0.3070 -1.2940 0.1200 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 8 1 3 1 7 1 4 2 3 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF03461_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8560 1.9110 -0.3480 C.3 1 UNK 0.0459 2 N -5.9920 0.9980 -0.4880 N.3 1 UNK -0.2766 3 C1 -6.6540 0.8230 0.8090 C.3 1 UNK 0.0718 4 C2 -8.0140 0.1190 0.8140 C.3 1 UNK 0.0173 5 C3 -8.1310 -1.0500 -0.1590 C.3 1 UNK 0.0015 6 C4 -8.5200 -0.5910 -1.5620 C.3 1 UNK 0.0015 7 C5 -7.4500 0.2030 -2.3070 C.3 1 UNK 0.0173 8 C6 -6.8850 1.4190 -1.5690 C.3 1 UNK 0.0718 9 H -4.1100 1.4990 0.3460 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 9 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03461_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8240 1.3410 0.6120 C.3 1 UNK -0.0090 2 C1 -4.8560 1.9110 -0.3480 C.3 1 UNK 0.0675 3 N -5.9920 0.9980 -0.4880 N.3 1 UNK -0.2730 4 C2 -6.6540 0.8230 0.8090 C.3 1 UNK 0.0721 5 C3 -8.0140 0.1190 0.8140 C.3 1 UNK 0.0173 6 C4 -8.1310 -1.0500 -0.1590 C.3 1 UNK 0.0015 7 C5 -8.5200 -0.5910 -1.5620 C.3 1 UNK 0.0015 8 C6 -7.4500 0.2030 -2.3070 C.3 1 UNK 0.0173 9 C7 -6.8850 1.4190 -1.5690 C.3 1 UNK 0.0721 10 H -2.9810 2.0440 0.6830 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF03465_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8240 1.3410 0.6120 C.3 1 UNK 0.1544 2 C1 -4.8560 1.9110 -0.3480 C.3 1 UNK 0.1042 3 N -5.9920 0.9980 -0.4880 N.3 1 UNK -0.2706 4 C2 -6.6540 0.8230 0.8090 C.3 1 UNK 0.0722 5 C3 -8.0140 0.1190 0.8140 C.3 1 UNK 0.0173 6 C4 -8.1310 -1.0500 -0.1590 C.3 1 UNK 0.0015 7 C5 -8.5200 -0.5910 -1.5620 C.3 1 UNK 0.0015 8 C6 -7.4500 0.2030 -2.3070 C.3 1 UNK 0.0173 9 C7 -6.8850 1.4190 -1.5690 C.3 1 UNK 0.0722 10 O -2.7350 2.2500 0.7040 O.3 1 UNK -0.3805 11 H -1.7470 1.8190 0.9260 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 10 11 1 @MOLECULE FDBF03466_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9930 0.6260 1.5390 C.ar 1 UNK 0.0006 2 C1 0.8930 1.7910 0.7770 C.ar 1 UNK 0.0007 3 C2 -0.3590 2.3360 0.4970 C.ar 1 UNK 0.0366 4 C3 -1.5050 1.7140 0.9810 C.ar 1 UNK 0.1381 5 C4 -1.4140 0.5530 1.7400 C.ar 1 UNK 0.0366 6 C5 -0.1610 0.0070 2.0200 C.ar 1 UNK 0.0007 7 C6 2.3320 0.0430 1.8390 C.3 1 UNK 0.1328 8 C7 -3.8240 1.3410 0.6120 C.3 1 UNK 0.1805 9 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.2866 10 C8 5.8650 2.7260 -0.8900 C.ar 1 UNK 0.1958 11 C9 5.6060 1.4850 -1.4830 C.ar 1 UNK 0.0432 12 C10 4.6720 0.6180 -0.8810 C.ar 1 UNK 0.0165 13 C11 4.0330 1.0280 0.2920 C.ar 1 UNK 0.0601 14 N 3.1930 0.0110 0.6520 N.ar 1 UNK -0.3221 15 C12 3.2620 -1.0240 -0.2270 C.ar 1 UNK 0.0718 16 C13 4.1760 -0.6780 -1.1960 C.ar 1 UNK -0.0031 17 C14 4.5750 -1.5000 -2.3590 C.3 1 UNK 0.0326 18 C15 4.2830 2.2650 0.8950 C.ar 1 UNK 0.0205 19 C16 5.2130 3.1080 0.2800 C.ar 1 UNK 0.0435 20 O1 -2.7350 2.2500 0.7040 O.3 1 UNK -0.4799 21 H -4.5710 1.7540 -0.0830 H 1 UNK 0.0811 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 20 1 7 4 5 ar 8 5 6 ar 9 7 14 1 10 8 21 1 11 8 20 1 12 9 10 1 13 10 11 ar 14 10 19 ar 15 11 12 ar 16 12 16 ar 17 12 13 ar 18 13 14 ar 19 13 18 ar 20 14 15 ar 21 15 16 ar 22 16 17 1 23 18 19 ar @MOLECULE FDBF03466_H_2 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9930 0.6260 1.5390 C.ar 1 UNK 0.0006 2 C1 0.8930 1.7910 0.7770 C.ar 1 UNK 0.0007 3 C2 -0.3590 2.3360 0.4970 C.ar 1 UNK 0.0366 4 C3 -1.5050 1.7140 0.9810 C.ar 1 UNK 0.1387 5 C4 -1.4140 0.5530 1.7400 C.ar 1 UNK 0.0366 6 C5 -0.1610 0.0070 2.0200 C.ar 1 UNK 0.0007 7 C6 2.3320 0.0430 1.8390 C.3 1 UNK 0.1321 8 C7 -3.8240 1.3410 0.6120 C.3 1 UNK 0.2525 9 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.2866 10 C8 5.8650 2.7260 -0.8900 C.ar 1 UNK 0.1958 11 C9 5.6060 1.4850 -1.4830 C.ar 1 UNK 0.0432 12 C10 4.6720 0.6180 -0.8810 C.ar 1 UNK 0.0158 13 C11 4.0330 1.0280 0.2920 C.ar 1 UNK 0.0596 14 N 3.1930 0.0110 0.6520 N.ar 1 UNK -0.3302 15 C12 3.2620 -1.0240 -0.2270 C.ar 1 UNK 0.0107 16 C13 4.1760 -0.6780 -1.1960 C.ar 1 UNK -0.0125 17 C14 4.5750 -1.5000 -2.3590 C.3 1 UNK 0.0319 18 C15 4.2830 2.2650 0.8950 C.ar 1 UNK 0.0205 19 C16 5.2130 3.1080 0.2800 C.ar 1 UNK 0.0435 20 O1 -2.7350 2.2500 0.7040 O.3 1 UNK -0.4714 21 H 2.6690 -1.9440 -0.1260 H 1 UNK 0.0812 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 20 1 7 4 5 ar 8 5 6 ar 9 7 14 1 10 8 20 1 11 9 10 1 12 10 11 ar 13 10 19 ar 14 11 12 ar 15 12 16 ar 16 12 13 ar 17 13 14 ar 18 13 18 ar 19 14 15 ar 20 15 16 ar 21 15 21 1 22 16 17 1 23 18 19 ar @MOLECULE FDBF03469_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1540 0.8320 0.4120 C.ar 1 UNK -0.0192 2 C1 -1.8480 0.6390 1.7360 C.ar 1 UNK -0.0042 3 C2 -2.5640 1.3630 2.6900 C.ar 1 UNK -0.0003 4 C3 -3.5590 2.2530 2.2880 C.ar 1 UNK -0.0000 5 C4 -3.8400 2.4200 0.9320 C.ar 1 UNK -0.0003 6 C5 -3.1250 1.6970 -0.0220 C.ar 1 UNK -0.0042 7 C6 0.1080 0.5470 -0.7130 C.3 1 UNK 0.2184 8 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.2430 9 C7 0.1990 2.0060 -1.1500 C.2 1 UNK 0.3914 10 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.2430 11 O2 0.7790 0.3850 0.5280 O.3 1 UNK -0.3740 12 C8 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.0673 13 H 1.8680 0.2360 0.4890 H 1 UNK 0.2110 @BOND 1 1 12 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 12 1 10 7 11 1 11 8 9 ar 12 9 10 ar 13 11 13 1 @MOLECULE FDBF03469_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1540 0.8320 0.4120 C.ar 1 UNK -0.0234 2 C1 -1.8480 0.6390 1.7360 C.ar 1 UNK -0.0045 3 C2 -2.5640 1.3630 2.6900 C.ar 1 UNK -0.0003 4 C3 -3.5590 2.2530 2.2880 C.ar 1 UNK -0.0000 5 C4 -3.8400 2.4200 0.9320 C.ar 1 UNK -0.0003 6 C5 -3.1250 1.6970 -0.0220 C.ar 1 UNK -0.0045 7 C6 0.1080 0.5470 -0.7130 C.3 1 UNK 0.2540 8 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.2428 9 C7 0.1990 2.0060 -1.1500 C.2 1 UNK 0.3946 10 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.2428 11 O2 0.7790 0.3850 0.5280 O.3 1 UNK -0.2109 12 C8 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.0419 13 H -1.7930 0.2210 -1.6370 H 1 UNK 0.0392 @BOND 1 1 12 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 12 1 10 7 11 1 11 8 9 ar 12 9 10 ar 13 12 13 1 @MOLECULE FDBF03469_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1540 0.8320 0.4120 C.ar 1 UNK -0.0234 2 C1 -1.8480 0.6390 1.7360 C.ar 1 UNK -0.0045 3 C2 -2.5640 1.3630 2.6900 C.ar 1 UNK -0.0003 4 C3 -3.5590 2.2530 2.2880 C.ar 1 UNK -0.0000 5 C4 -3.8400 2.4200 0.9320 C.ar 1 UNK -0.0003 6 C5 -3.1250 1.6970 -0.0220 C.ar 1 UNK -0.0045 7 C6 0.1080 0.5470 -0.7130 C.3 1 UNK 0.2540 8 O 0.3350 2.1630 -2.4900 O.co2 1 UNK -0.2428 9 C7 0.1990 2.0060 -1.1500 C.2 1 UNK 0.3946 10 O1 0.1780 2.9490 -0.3690 O.co2 1 UNK -0.2428 11 O2 0.7790 0.3850 0.5280 O.3 1 UNK -0.2109 12 C8 -1.3640 0.0330 -0.6410 C.3 1 UNK 0.0419 13 H -1.4850 -1.0520 -0.5040 H 1 UNK 0.0392 @BOND 1 1 12 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 12 1 10 7 11 1 11 8 9 ar 12 9 10 ar 13 12 13 1 @MOLECULE FDBF03470_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3200 -1.6510 -0.0410 O.3 1 UNK -0.5061 2 C 0.9930 -2.0330 -0.0460 C.ar 1 UNK 0.1256 3 C1 0.3360 -2.1950 -1.2570 C.ar 1 UNK 0.0122 4 C2 -1.0040 -2.5810 -1.2620 C.ar 1 UNK 0.0090 5 C3 -1.6720 -2.8000 -0.0580 C.ar 1 UNK 0.0680 6 C4 -0.9990 -2.6330 1.1530 C.ar 1 UNK 0.0090 7 C5 0.3410 -2.2470 1.1590 C.ar 1 UNK 0.0122 8 C6 1.0440 -2.0740 2.4650 C.3 1 UNK 0.0342 9 C7 1.0340 -1.9650 -2.5570 C.3 1 UNK 0.0342 10 N -4.1620 -3.5160 -0.0680 N.1 1 UNK -0.1908 11 C8 -3.0450 -3.1950 -0.0640 C.1 1 UNK 0.1004 12 H 2.5360 -0.5730 -0.0180 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 12 1 3 2 3 ar 4 2 7 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 11 1 9 5 6 ar 10 6 7 ar 11 7 8 1 12 10 11 3 @MOLECULE FDBF03471_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6870 2.6990 0.0570 N.pl3 1 UNK -0.2653 2 C -0.7070 2.4830 0.0540 C.ar 1 UNK 0.0611 3 C1 -1.5580 3.4220 -0.5290 C.ar 1 UNK 0.0165 4 C2 -2.9370 3.2080 -0.5300 C.ar 1 UNK 0.0116 5 C3 -3.4640 2.0550 0.0510 C.ar 1 UNK 0.0685 6 C4 -2.6130 1.1160 0.6340 C.ar 1 UNK 0.0116 7 C5 -1.2340 1.3300 0.6350 C.ar 1 UNK 0.0165 8 N1 -6.0240 1.6570 0.0470 N.1 1 UNK -0.1908 9 C6 -4.8760 1.8350 0.0490 C.1 1 UNK 0.1004 10 H 1.5470 2.0140 0.0410 H 1 UNK 0.1700 @BOND 1 1 10 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 8 9 3 @MOLECULE FDBF03472_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Br 5.3540 -1.0530 -0.0330 Br 1 UNK -0.0451 2 C 3.8910 0.1470 -0.0030 C.ar 1 UNK 0.0791 3 C1 2.5890 -0.3080 -0.0120 C.ar 1 UNK 0.0474 4 N 1.5110 0.5030 0.0080 N.ar 1 UNK -0.2319 5 C2 1.7880 1.8220 0.0370 C.ar 1 UNK 0.1996 6 N1 3.0120 2.3870 0.0480 N.ar 1 UNK -0.2052 7 C3 4.0440 1.5180 0.0270 C.ar 1 UNK 0.1784 8 N2 5.3490 2.0670 0.0360 N.pl3 1 UNK -0.1066 9 H 2.3730 -1.3870 -0.0350 H 1 UNK 0.0843 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF03472_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Br 5.3540 -1.0530 -0.0330 Br 1 UNK -0.0444 2 C 3.8910 0.1470 -0.0030 C.ar 1 UNK 0.0884 3 C1 2.5890 -0.3080 -0.0120 C.ar 1 UNK 0.1094 4 N 1.5110 0.5030 0.0080 N.ar 1 UNK -0.2326 5 C2 1.7880 1.8220 0.0370 C.ar 1 UNK 0.1190 6 N1 3.0120 2.3870 0.0480 N.ar 1 UNK -0.2163 7 C3 4.0440 1.5180 0.0270 C.ar 1 UNK 0.1783 8 N2 5.3490 2.0670 0.0360 N.pl3 1 UNK -0.1066 9 H 0.9280 2.5070 0.0520 H 1 UNK 0.1048 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 ar 9 7 8 1 @MOLECULE FDBF03473_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9930 -2.0330 -0.0460 C.ar 1 UNK -0.0529 2 C1 0.3360 -2.1950 -1.2570 C.ar 1 UNK -0.0292 3 C2 -1.0040 -2.5810 -1.2620 C.ar 1 UNK 0.0054 4 C3 -1.6720 -2.8000 -0.0580 C.ar 1 UNK 0.0678 5 C4 -0.9990 -2.6330 1.1530 C.ar 1 UNK 0.0054 6 C5 0.3410 -2.2470 1.1590 C.ar 1 UNK -0.0292 7 C6 1.0440 -2.0740 2.4650 C.3 1 UNK 0.0304 8 C7 1.0340 -1.9650 -2.5570 C.3 1 UNK 0.0304 9 H 2.0500 -1.7290 -0.0420 H 1 UNK 0.0624 10 N -4.1620 -3.5160 -0.0680 N.1 1 UNK -0.1908 11 C8 -3.0450 -3.1950 -0.0640 C.1 1 UNK 0.1004 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 11 1 8 4 5 ar 9 5 6 ar 10 6 7 1 11 10 11 3 @MOLECULE FDBF03475_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7010 -1.8900 0.1320 C.3 1 UNK -0.0000 2 C1 -3.6740 -2.5410 -0.8420 C.3 1 UNK -0.0000 3 C2 1.0760 -0.9100 -0.4080 C.3 1 UNK -0.0264 4 C3 -1.3180 -1.7090 -0.5050 C.3 1 UNK -0.0003 5 C4 -0.2540 -1.0020 0.3860 C.3 1 UNK -0.0042 6 C5 0.0250 -1.8260 1.6590 C.3 1 UNK -0.0003 7 H 1.8680 -0.4140 0.1730 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 4 1 3 3 7 1 4 3 5 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF03475_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7010 -1.8900 0.1320 C.3 1 UNK -0.0000 2 C1 -3.6740 -2.5410 -0.8420 C.3 1 UNK -0.0000 3 C2 1.0760 -0.9100 -0.4080 C.3 1 UNK -0.0264 4 C3 -0.7150 0.4120 0.8150 C.3 1 UNK -0.0003 5 C4 -1.3180 -1.7090 -0.5050 C.3 1 UNK -0.0003 6 C5 -0.2540 -1.0020 0.3860 C.3 1 UNK -0.0039 7 C6 0.0250 -1.8260 1.6590 C.3 1 UNK -0.0003 8 H 1.8680 -0.4140 0.1730 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 3 8 1 4 3 6 1 5 4 6 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF03475_H_12 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5140 -2.1600 -0.6670 C.3 1 UNK -0.0039 2 C1 -1.6630 -0.9350 0.2830 C.3 1 UNK -0.0191 3 C2 -2.7440 -1.2010 1.3490 C.3 1 UNK -0.0042 4 C3 -0.3360 -0.6060 1.0080 C.3 1 UNK -0.0042 5 C4 -1.1610 -3.4880 0.0150 C.3 1 UNK -0.0003 6 C5 -1.0940 -4.6250 -0.9960 C.3 1 UNK -0.0000 7 H -1.9920 -0.0690 -0.3100 H 1 UNK 0.0318 @BOND 1 1 5 1 2 1 2 1 3 2 7 1 4 2 4 1 5 2 3 1 6 5 6 1 @MOLECULE FDBF03475_H_13 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7440 2.9430 -0.0210 C.3 1 UNK -0.0264 2 C1 -3.1940 1.4870 0.1420 C.3 1 UNK -0.0045 3 C2 -2.6010 -1.3810 1.4810 C.3 1 UNK -0.0000 4 C3 -3.8120 -0.4610 1.6730 C.3 1 UNK -0.0000 5 C4 -3.4540 1.0370 1.5970 C.3 1 UNK -0.0003 6 C5 -4.5060 1.9170 2.2780 C.3 1 UNK -0.0000 7 H -2.6090 3.2430 -1.0700 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 2 1 3 2 5 1 4 3 4 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF03475_H_14 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9810 -3.7070 0.2090 C.3 1 UNK -0.0264 2 C1 -3.0060 -2.8550 1.5920 C.3 1 UNK -0.0003 3 C2 -2.6010 -1.3810 1.4810 C.3 1 UNK -0.0000 4 C3 -1.8170 -3.8310 1.5000 C.3 1 UNK -0.0042 5 C4 -2.3110 -5.2670 1.7070 C.3 1 UNK -0.0003 6 C5 -3.8120 -0.4610 1.6730 C.3 1 UNK -0.0000 7 H -1.5200 -3.9340 -0.7220 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 4 1 3 2 3 1 4 2 4 1 5 3 6 1 6 4 5 1 @MOLECULE FDBF03475_H_15 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1560 -1.3730 -0.4960 C.3 1 UNK -0.0264 2 C1 1.6860 -0.3180 1.7270 C.3 1 UNK -0.0000 3 C2 2.1090 -0.4180 3.1960 C.3 1 UNK -0.0000 4 C3 -0.5010 0.0340 0.1860 C.3 1 UNK -0.0045 5 C4 0.1710 -0.0060 1.6230 C.3 1 UNK -0.0003 6 H 0.9330 -1.5060 -0.5780 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 4 1 3 2 5 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF03475_H_16 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1260 1.4550 0.2580 C.3 1 UNK -0.0224 2 C1 1.4960 0.8830 -0.2480 C.3 1 UNK -0.0039 3 C2 2.5630 1.9790 -0.4020 C.3 1 UNK -0.0003 4 C3 2.0450 -0.2620 0.6410 C.3 1 UNK -0.0003 5 C4 -0.3730 2.6460 -0.6010 C.3 1 UNK -0.0042 6 C5 -1.6250 3.3190 -0.0470 C.3 1 UNK -0.0003 7 H -0.6410 0.6680 0.3180 H 1 UNK 0.0316 @BOND 1 1 5 1 2 1 2 1 3 1 7 1 4 2 3 1 5 2 4 1 6 5 6 1 @MOLECULE FDBF03475_H_17 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4130 1.9590 0.4520 C.3 1 UNK -0.0003 2 C1 7.0770 1.8590 1.9520 C.3 1 UNK -0.0000 3 C2 6.5390 2.6910 -1.8160 C.3 1 UNK -0.0003 4 C3 7.6210 3.7770 -1.9650 C.3 1 UNK -0.0000 5 C4 6.1940 2.4890 -0.3270 C.3 1 UNK -0.0042 6 C5 4.9780 1.5520 -0.1700 C.3 1 UNK -0.0264 7 H 4.0620 2.0840 -0.4650 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 1 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF03475_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2190 2.3800 -0.3790 C.3 1 UNK -0.0264 2 C1 0.7600 2.7870 0.0370 C.3 1 UNK -0.0003 3 C2 -0.6520 2.2000 0.1140 C.3 1 UNK -0.0000 4 C3 1.8160 1.7640 -0.3900 C.3 1 UNK -0.0045 5 C4 -1.6980 3.2040 0.6150 C.3 1 UNK -0.0000 6 H 3.9930 1.6690 -0.7020 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 4 1 3 2 4 1 4 2 3 1 5 3 5 1 @MOLECULE FDBF03475_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0950 2.5860 0.7610 C.3 1 UNK -0.0264 2 C1 0.7600 2.7870 0.0370 C.3 1 UNK -0.0000 3 C2 -0.6520 2.2000 0.1140 C.3 1 UNK -0.0003 4 C3 1.8160 1.7640 -0.3900 C.3 1 UNK -0.0000 5 C4 -1.6980 3.2040 0.6150 C.3 1 UNK -0.0045 6 H -3.5740 2.1640 -0.1340 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 5 1 3 2 4 1 4 2 3 1 5 3 5 1 @MOLECULE FDBF03475_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2500 -0.8550 -1.5860 C.3 1 UNK -0.0225 2 C1 3.5510 -2.3500 -1.4530 C.3 1 UNK -0.0045 3 C2 4.5440 -0.0180 -1.6750 C.3 1 UNK -0.0042 4 C3 5.3900 0.0170 -0.3960 C.3 1 UNK -0.0003 5 C4 6.6190 0.9140 -0.5800 C.3 1 UNK -0.0000 6 H 2.5790 -0.5190 -0.7820 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 2 1 3 1 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF03475_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6530 -2.5620 0.1810 C.3 1 UNK -0.0045 2 C1 -4.1410 -2.6930 -0.4930 C.3 1 UNK -0.0000 3 C2 -3.8730 -3.8340 -1.4810 C.3 1 UNK -0.0000 4 C3 -0.6870 -2.5670 1.3680 C.3 1 UNK -0.0264 5 C4 -3.0990 -2.7640 0.6460 C.3 1 UNK -0.0003 6 C5 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0000 7 H 0.3560 -2.4460 1.0420 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 2 6 1 5 2 5 1 6 4 7 1 @MOLECULE FDBF03475_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6530 -2.5620 0.1810 C.3 1 UNK -0.0264 2 C1 -4.1410 -2.6930 -0.4930 C.3 1 UNK -0.0003 3 C2 -3.8730 -3.8340 -1.4810 C.3 1 UNK -0.0000 4 C3 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0000 5 C4 -3.0990 -2.7640 0.6460 C.3 1 UNK -0.0045 6 C5 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0000 7 H -0.9590 -2.5660 1.0350 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 7 1 3 2 3 1 4 2 6 1 5 2 5 1 6 4 6 1 @MOLECULE FDBF03475_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1410 -2.6930 -0.4930 C.3 1 UNK -0.0000 2 C1 -3.8730 -3.8340 -1.4810 C.3 1 UNK -0.0000 3 C2 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0045 4 C3 -4.4290 1.2220 -0.9480 C.3 1 UNK -0.0264 5 C4 -3.0990 -2.7640 0.6460 C.3 1 UNK -0.0000 6 C5 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0003 7 H -4.5820 2.1030 -0.3070 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 6 1 3 1 5 1 4 3 6 1 5 3 4 1 6 4 7 1 @MOLECULE FDBF03475_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6440 2.4600 -0.0470 C.3 1 UNK -0.0042 2 C1 -4.5670 3.7210 -0.9180 C.3 1 UNK -0.0003 3 C2 -3.6260 2.5060 1.1110 C.3 1 UNK -0.0264 4 C3 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0000 5 C4 -4.4290 1.2220 -0.9480 C.3 1 UNK -0.0003 6 C5 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0000 7 H -2.5670 2.5520 0.8170 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 1 3 1 3 1 4 3 7 1 5 4 6 1 6 4 5 1 @MOLECULE FDBF03475_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0870 -1.8970 0.1370 C.3 1 UNK -0.0225 2 C1 3.4320 -1.4100 0.6880 C.3 1 UNK -0.0042 3 C2 4.1990 -2.5160 1.4020 C.3 1 UNK -0.0003 4 C3 2.2940 -3.0350 -0.8700 C.3 1 UNK -0.0042 5 C4 0.9860 -3.5570 -1.4500 C.3 1 UNK -0.0003 6 H 1.5840 -1.0510 -0.3540 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 6 1 3 1 2 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF03475_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7010 -1.8900 0.1320 C.3 1 UNK -0.0000 2 C1 -3.6740 -2.5410 -0.8420 C.3 1 UNK -0.0000 3 C2 -0.7150 0.4120 0.8150 C.3 1 UNK -0.0264 4 C3 -1.3180 -1.7090 -0.5050 C.3 1 UNK -0.0003 5 C4 -0.2540 -1.0020 0.3860 C.3 1 UNK -0.0042 6 C5 0.0250 -1.8260 1.6590 C.3 1 UNK -0.0003 7 H -0.9360 1.0490 -0.0540 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 4 1 3 3 7 1 4 3 5 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF03477_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.5055 2 C 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0220 3 C1 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0012 4 C2 -0.3180 -1.7510 0.9490 C.ar 1 UNK 0.0363 5 C3 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1337 6 C4 -0.3750 -1.1960 -1.4020 C.ar 1 UNK 0.0363 7 C5 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0012 8 C6 3.2240 -1.1630 -0.2410 C.3 1 UNK 0.0264 9 C7 3.6850 0.2640 0.0850 C.3 1 UNK 0.0050 10 H -2.9180 -1.4130 0.7250 H 1 UNK 0.2922 @BOND 1 1 5 1 2 1 10 1 3 2 7 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 @MOLECULE FDBF03477_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1520 2.3740 -0.7530 C.3 1 UNK 0.0218 2 C1 -3.8780 1.0610 -1.0570 C.3 1 UNK -0.0217 3 O 2.3290 1.6520 0.3720 O.3 1 UNK -0.2866 4 C2 -1.7030 2.1830 -0.4560 C.ar 1 UNK -0.0223 5 C3 -0.7680 2.2220 -1.4900 C.ar 1 UNK -0.0010 6 C4 0.5870 2.0440 -1.2120 C.ar 1 UNK 0.0417 7 C5 0.9990 1.8270 0.0990 C.ar 1 UNK 0.1957 8 C6 0.0720 1.7870 1.1350 C.ar 1 UNK 0.0417 9 C7 -1.2840 1.9650 0.8560 C.ar 1 UNK -0.0010 10 H -3.7800 0.3790 -0.2000 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 4 1 3 2 10 1 4 3 7 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF03477_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5930 3.0180 -0.9780 C.3 1 UNK 0.0050 2 C1 0.6410 3.4180 0.1560 C.3 1 UNK 0.0264 3 C2 -0.5430 2.5210 0.2840 C.ar 1 UNK -0.0220 4 C3 -1.7130 2.8040 -0.4220 C.ar 1 UNK -0.0012 5 C4 -2.8200 1.9640 -0.3030 C.ar 1 UNK 0.0363 6 C5 -2.7530 0.8460 0.5220 C.ar 1 UNK 0.1337 7 C6 -1.5900 0.5580 1.2280 C.ar 1 UNK 0.0363 8 C7 -0.4820 1.3980 1.1090 C.ar 1 UNK -0.0012 9 O -3.8400 0.0230 0.6390 O.3 1 UNK -0.5055 10 H -3.9050 -0.8110 -0.0750 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF03477_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2840 -2.0060 -0.4570 C.3 1 UNK 0.0001 2 O 4.4340 2.2330 -0.2130 O.3 1 UNK -0.2866 3 C1 3.2720 1.5350 -0.0900 C.ar 1 UNK 0.1957 4 C2 2.8450 1.1100 1.1680 C.ar 1 UNK 0.0417 5 C3 1.6550 0.3930 1.2950 C.ar 1 UNK -0.0013 6 C4 0.9200 0.1180 0.1620 C.ar 1 UNK -0.0262 7 C5 1.3200 0.5260 -1.0940 C.ar 1 UNK -0.0013 8 C6 2.5100 1.2430 -1.2210 C.ar 1 UNK 0.0417 9 C7 -0.3800 -0.6640 0.3000 C.3 1 UNK 0.0001 10 H -1.2390 -0.0540 -0.0150 H 1 UNK 0.0361 @BOND 1 1 9 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar 10 9 10 1 @MOLECULE FDBF03477_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.2866 2 C -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1951 3 C1 -4.2130 -0.1740 0.0700 C.ar 1 UNK 0.0417 4 C2 -3.4980 1.0020 -0.1550 C.ar 1 UNK -0.0016 5 C3 -2.1060 0.9690 -0.2290 C.ar 1 UNK -0.0303 6 C4 -1.4280 -0.2400 -0.0780 C.ar 1 UNK -0.0459 7 C5 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0334 8 C6 -1.3660 2.2450 -0.4710 C.3 1 UNK 0.0184 9 C7 -2.3490 3.4480 -0.6040 C.3 1 UNK 0.0043 10 C8 -0.5300 2.1700 -1.7850 C.3 1 UNK 0.0043 11 C9 -0.3530 2.6530 0.6470 C.3 1 UNK 0.0043 12 H -0.3300 -0.2830 -0.1340 H 1 UNK 0.0628 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 12 1 9 6 7 ar 10 8 10 1 11 8 9 1 12 8 11 1 @MOLECULE FDBF03477_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.2872 2 C -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1879 3 C1 -4.2130 -0.1740 0.0700 C.ar 1 UNK -0.0063 4 C2 -3.4980 1.0020 -0.1550 C.ar 1 UNK -0.0095 5 C3 -2.1060 0.9690 -0.2290 C.ar 1 UNK -0.0232 6 C4 -1.4280 -0.2400 -0.0780 C.ar 1 UNK -0.0010 7 C5 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0411 8 C6 -1.3660 2.2450 -0.4710 C.3 1 UNK 0.0189 9 C7 -2.3490 3.4480 -0.6040 C.3 1 UNK 0.0044 10 C8 -0.5300 2.1700 -1.7850 C.3 1 UNK 0.0044 11 C9 -0.3530 2.6530 0.6470 C.3 1 UNK 0.0044 12 H -5.3110 -0.1340 0.1270 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 ar 10 8 10 1 11 8 9 1 12 8 11 1 @MOLECULE FDBF03478_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5130 1.6390 -0.2930 O.3 1 UNK -0.4734 2 O1 4.2190 2.2760 -0.2290 O.3 1 UNK -0.2237 3 C 3.6880 1.2940 0.6650 C.3 1 UNK 0.1742 4 C1 2.2240 1.6300 0.9420 C.3 1 UNK 0.2337 5 C2 0.1940 1.2770 -0.2450 C.ar 1 UNK 0.1340 6 C3 -0.4120 0.6640 -1.3380 C.ar 1 UNK 0.0082 7 C4 -1.7580 0.3020 -1.2710 C.ar 1 UNK -0.0232 8 C5 -2.4910 0.5560 -0.1120 C.ar 1 UNK -0.0086 9 C6 -1.8790 1.1710 0.9800 C.ar 1 UNK -0.0192 10 C7 -0.5330 1.5320 0.9130 C.ar 1 UNK 0.0323 11 C8 -2.6470 1.4510 2.2300 C.3 1 UNK 0.0311 12 C9 -2.4200 -0.3570 -2.4390 C.3 1 UNK 0.0308 13 C10 0.3810 0.3950 -2.5770 C.3 1 UNK 0.0339 14 H 3.8290 0.3030 0.2110 H 1 UNK 0.0700 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 3 14 1 5 3 4 1 6 5 6 ar 7 5 10 ar 8 6 13 1 9 6 7 ar 10 7 12 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 9 11 1 @MOLECULE FDBF03478_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5130 1.6390 -0.2930 O.3 1 UNK -0.4730 2 O1 4.2190 2.2760 -0.2290 O.3 1 UNK -0.2162 3 C 3.6880 1.2940 0.6650 C.3 1 UNK 0.2292 4 C1 2.2240 1.6300 0.9420 C.3 1 UNK 0.2408 5 C2 0.1940 1.2770 -0.2450 C.ar 1 UNK 0.1340 6 C3 -0.4120 0.6640 -1.3380 C.ar 1 UNK 0.0076 7 C4 -1.7580 0.3020 -1.2710 C.ar 1 UNK -0.0309 8 C5 -2.4910 0.5560 -0.1120 C.ar 1 UNK -0.0531 9 C6 -1.8790 1.1710 0.9800 C.ar 1 UNK -0.0269 10 C7 -0.5330 1.5320 0.9130 C.ar 1 UNK 0.0317 11 C8 -2.6470 1.4510 2.2300 C.3 1 UNK 0.0305 12 C9 -2.4200 -0.3570 -2.4390 C.3 1 UNK 0.0302 13 C10 0.3810 0.3950 -2.5770 C.3 1 UNK 0.0339 14 H -3.5530 0.2720 -0.0580 H 1 UNK 0.0624 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 3 4 1 5 5 6 ar 6 5 10 ar 7 6 13 1 8 6 7 ar 9 7 12 1 10 7 8 ar 11 8 14 1 12 8 9 ar 13 9 10 ar 14 9 11 1 @MOLECULE FDBF03481_H_10 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8520 -0.9260 0.6920 C.3 1 UNK 0.0348 2 C1 10.8270 -1.9310 1.3330 C.3 1 UNK 0.1477 3 O 12.1520 -1.4040 1.3940 O.3 1 UNK -0.3575 4 C2 13.0120 -2.5140 1.6610 C.3 1 UNK 0.1267 5 C3 12.4000 -3.6950 0.8820 C.3 1 UNK 0.2074 6 O1 12.2890 -4.8210 1.7550 O.3 1 UNK -0.2181 7 C4 10.9950 -3.2060 0.4830 C.3 1 UNK 0.2110 8 O2 11.0200 -2.8720 -0.9080 O.3 1 UNK -0.2177 9 H 14.0370 -2.3060 1.3180 H 1 UNK 0.0655 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 7 1 8 5 6 1 9 7 8 1 @MOLECULE FDBF03481_H_11 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8260 2.7490 0.8050 C.3 1 UNK 0.0060 2 C1 -0.8480 0.6660 -0.5990 C.3 1 UNK 0.1776 3 O 0.4510 0.9060 -0.0490 O.3 1 UNK -0.3511 4 C2 0.6440 2.3210 -0.0850 C.3 1 UNK 0.1440 5 C3 -0.7000 2.8730 0.4250 C.3 1 UNK 0.2111 6 C4 -1.7120 1.8510 -0.1220 C.3 1 UNK 0.2139 7 O1 -2.4000 2.4060 -1.2460 O.3 1 UNK -0.2176 8 O2 -0.7460 2.8160 1.8550 O.3 1 UNK -0.2177 9 H 2.7720 2.5640 0.2750 H 1 UNK 0.0338 @BOND 1 1 4 1 2 1 9 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 8 1 9 6 7 1 @MOLECULE FDBF03481_H_12 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8260 2.7490 0.8050 C.3 1 UNK 0.0348 2 C1 -0.8480 0.6660 -0.5990 C.3 1 UNK 0.1267 3 O 0.4510 0.9060 -0.0490 O.3 1 UNK -0.3575 4 C2 0.6440 2.3210 -0.0850 C.3 1 UNK 0.1477 5 C3 -0.7000 2.8730 0.4250 C.3 1 UNK 0.2110 6 C4 -1.7120 1.8510 -0.1220 C.3 1 UNK 0.2074 7 O1 -2.4000 2.4060 -1.2460 O.3 1 UNK -0.2181 8 O2 -0.7460 2.8160 1.8550 O.3 1 UNK -0.2177 9 H -1.2750 -0.2900 -0.2600 H 1 UNK 0.0655 @BOND 1 1 4 1 2 2 9 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 8 1 9 6 7 1 @MOLECULE FDBF03481_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3820 0.9090 -0.8820 O.3 1 UNK -0.3575 2 C 0.6310 1.5820 -0.1160 C.3 1 UNK 0.1477 3 C1 0.0170 1.7960 1.2560 C.3 1 UNK 0.2110 4 O1 0.6580 2.8300 1.9710 O.3 1 UNK -0.2177 5 C2 -1.4300 2.1020 0.9180 C.3 1 UNK 0.2074 6 O2 -1.6050 3.4810 0.5970 O.3 1 UNK -0.2181 7 C3 -1.6720 1.2580 -0.3350 C.3 1 UNK 0.1267 8 C4 1.8960 0.7440 -0.0890 C.3 1 UNK 0.0348 9 H -2.2490 0.3410 -0.1440 H 1 UNK 0.0655 @BOND 1 1 7 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 7 1 8 5 6 1 9 7 9 1 @MOLECULE FDBF03481_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3820 0.9090 -0.8820 O.3 1 UNK -0.3511 2 C 0.6310 1.5820 -0.1160 C.3 1 UNK 0.1440 3 C1 0.0170 1.7960 1.2560 C.3 1 UNK 0.2111 4 O1 0.6580 2.8300 1.9710 O.3 1 UNK -0.2177 5 C2 -1.4300 2.1020 0.9180 C.3 1 UNK 0.2139 6 O2 -1.6050 3.4810 0.5970 O.3 1 UNK -0.2176 7 C3 -1.6720 1.2580 -0.3350 C.3 1 UNK 0.1776 8 C4 1.8960 0.7440 -0.0890 C.3 1 UNK 0.0060 9 H 2.3090 0.6080 -1.1000 H 1 UNK 0.0338 @BOND 1 1 7 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 5 1 6 3 4 1 7 5 7 1 8 5 6 1 9 8 9 1 @MOLECULE FDBF03481_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0680 2.7990 -0.4830 O.3 1 UNK -0.3575 2 C -0.4850 1.4250 -0.5200 C.3 1 UNK 0.1267 3 C1 -1.8680 1.3830 0.1100 C.3 1 UNK 0.2074 4 C2 -2.4310 2.7430 -0.2590 C.3 1 UNK 0.2110 5 O1 -2.8950 2.7650 -1.5950 O.3 1 UNK -0.2177 6 C3 -1.1900 3.6180 -0.0930 C.3 1 UNK 0.1477 7 C4 -1.1720 4.8940 -0.9180 C.3 1 UNK 0.0348 8 O2 -2.6270 0.3070 -0.4100 O.3 1 UNK -0.2181 9 H 0.1950 0.7750 0.0490 H 1 UNK 0.0655 @BOND 1 1 2 1 2 1 6 1 3 2 9 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 5 1 8 4 6 1 9 6 7 1 @MOLECULE FDBF03481_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0680 2.7990 -0.4830 O.3 1 UNK -0.3512 2 C -0.4850 1.4250 -0.5200 C.3 1 UNK 0.1772 3 C1 -1.8680 1.3830 0.1100 C.3 1 UNK 0.2077 4 C2 -2.4310 2.7430 -0.2590 C.3 1 UNK 0.1637 5 O1 -2.8950 2.7650 -1.5950 O.3 1 UNK -0.2247 6 C3 -1.1900 3.6180 -0.0930 C.3 1 UNK 0.1420 7 C4 -1.1720 4.8940 -0.9180 C.3 1 UNK 0.0344 8 O2 -2.6270 0.3070 -0.4100 O.3 1 UNK -0.2181 9 H -3.2450 3.0670 0.4060 H 1 UNK 0.0691 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 4 6 1 8 4 9 1 9 6 7 1 @MOLECULE FDBF03481_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0680 2.7990 -0.4830 O.3 1 UNK -0.3509 2 C -0.4850 1.4250 -0.5200 C.3 1 UNK 0.1739 3 C1 -1.8680 1.3830 0.1100 C.3 1 UNK 0.1727 4 C2 -2.4310 2.7430 -0.2590 C.3 1 UNK 0.2079 5 O1 -2.8950 2.7650 -1.5950 O.3 1 UNK -0.2178 6 C3 -1.1900 3.6180 -0.0930 C.3 1 UNK 0.1481 7 C4 -1.1720 4.8940 -0.9180 C.3 1 UNK 0.0349 8 O2 -2.6270 0.3070 -0.4100 O.3 1 UNK -0.3793 9 H -3.3700 -0.0550 0.3160 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF03481_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0680 2.7990 -0.4830 O.3 1 UNK -0.3602 2 C -0.4850 1.4250 -0.5200 C.3 1 UNK 0.0964 3 C1 -1.8680 1.3830 0.1100 C.3 1 UNK 0.0606 4 C2 -2.4310 2.7430 -0.2590 C.3 1 UNK 0.1809 5 O1 -2.8950 2.7650 -1.5950 O.3 1 UNK -0.2205 6 C3 -1.1900 3.6180 -0.0930 C.3 1 UNK 0.1450 7 C4 -1.1720 4.8940 -0.9180 C.3 1 UNK 0.0347 8 H 0.1950 0.7750 0.0490 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 6 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 @MOLECULE FDBF03481_H_7 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0680 2.7990 -0.4830 O.3 1 UNK -0.3539 2 C -0.4850 1.4250 -0.5200 C.3 1 UNK 0.1405 3 C1 -1.8680 1.3830 0.1100 C.3 1 UNK 0.0403 4 C2 -2.4310 2.7430 -0.2590 C.3 1 UNK 0.1773 5 O1 -2.8950 2.7650 -1.5950 O.3 1 UNK -0.2208 6 C3 -1.1900 3.6180 -0.0930 C.3 1 UNK 0.1452 7 C4 -1.1720 4.8940 -0.9180 C.3 1 UNK 0.0348 8 H -2.4580 0.5470 -0.2940 H 1 UNK 0.0366 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 @MOLECULE FDBF03481_H_8 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0680 2.7990 -0.4830 O.3 1 UNK -0.3540 2 C -0.4850 1.4250 -0.5200 C.3 1 UNK 0.1444 3 C1 -1.8680 1.3830 0.1100 C.3 1 UNK 0.0609 4 C2 -2.4310 2.7430 -0.2590 C.3 1 UNK 0.1358 5 O1 -2.8950 2.7650 -1.5950 O.3 1 UNK -0.2273 6 C3 -1.1900 3.6180 -0.0930 C.3 1 UNK 0.1394 7 C4 -1.1720 4.8940 -0.9180 C.3 1 UNK 0.0343 8 H -3.2450 3.0670 0.4060 H 1 UNK 0.0665 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 4 8 1 8 6 7 1 @MOLECULE FDBF03481_H_9 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8520 -0.9260 0.6920 C.3 1 UNK 0.0060 2 C1 10.8270 -1.9310 1.3330 C.3 1 UNK 0.1440 3 O 12.1520 -1.4040 1.3940 O.3 1 UNK -0.3511 4 C2 13.0120 -2.5140 1.6610 C.3 1 UNK 0.1776 5 C3 12.4000 -3.6950 0.8820 C.3 1 UNK 0.2139 6 O1 12.2890 -4.8210 1.7550 O.3 1 UNK -0.2176 7 C4 10.9950 -3.2060 0.4830 C.3 1 UNK 0.2111 8 O2 11.0200 -2.8720 -0.9080 O.3 1 UNK -0.2177 9 H 8.8270 -1.3200 0.7500 H 1 UNK 0.0338 @BOND 1 1 9 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 1 9 7 8 1 @MOLECULE FDBF03482_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 F -12.7340 -0.9440 -0.5940 F 1 UNK -0.2086 2 C -12.5210 0.1810 0.1340 C.3 1 UNK 0.2468 3 F1 -12.6980 1.2330 -0.7060 F 1 UNK -0.2086 4 C1 -10.0690 0.1100 -0.4790 C.3 1 UNK 0.0054 5 C2 -11.0910 0.1860 0.6630 C.3 1 UNK 0.0625 6 H -13.2770 0.2350 0.9320 H 1 UNK 0.1024 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 6 1 5 4 5 1 @MOLECULE FDBF03482_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8340 -1.3610 -0.4450 C.3 1 UNK 0.0678 2 C1 5.6340 -2.4690 0.2460 C.3 1 UNK -0.0206 3 F 4.6830 -0.0980 1.5400 F 1 UNK -0.1985 4 C2 3.9410 -0.6320 0.5430 C.3 1 UNK 0.3182 5 F1 3.0670 -1.4950 1.1100 F 1 UNK -0.1985 6 H 6.2980 -2.9830 -0.4650 H 1 UNK 0.0314 @BOND 1 1 2 1 2 1 4 1 3 2 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF03482_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.4530 -0.2170 -0.0800 C.3 1 UNK 0.0988 2 C1 -7.4710 -1.0050 -1.4040 C.3 1 UNK -0.0176 3 C2 -7.9050 -1.1190 1.0850 C.3 1 UNK 0.3975 4 F -9.1450 -1.6170 0.8320 F 1 UNK -0.1701 5 F1 -7.9400 -0.3840 2.2290 F 1 UNK -0.1701 6 F2 -7.0260 -2.1450 1.2380 F 1 UNK -0.1701 7 H -6.6080 -0.6770 -2.0030 H 1 UNK 0.0315 @BOND 1 1 2 1 2 1 3 1 3 2 7 1 4 3 4 1 5 3 6 1 6 3 5 1 @MOLECULE FDBF03483_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.4530 -0.2170 -0.0800 C.3 1 UNK 0.1146 2 C1 -7.4710 -1.0050 -1.4040 C.3 1 UNK 0.0622 3 S -6.0460 -0.4640 -2.3940 S.3 1 UNK -0.1677 4 C2 -7.9050 -1.1190 1.0850 C.3 1 UNK 0.3986 5 F -9.1450 -1.6170 0.8320 F 1 UNK -0.1700 6 F1 -7.9400 -0.3840 2.2290 F 1 UNK -0.1700 7 F2 -7.0260 -2.1450 1.2380 F 1 UNK -0.1700 8 H -5.2520 -0.8640 -1.7460 H 1 UNK 0.1023 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 8 1 5 4 5 1 6 4 7 1 7 4 6 1 @MOLECULE FDBF03484_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.5690 0.2800 -0.3970 Cl 1 UNK -0.0809 2 C 4.8950 -0.1190 -0.2320 C.ar 1 UNK 0.0736 3 C1 3.9480 0.9000 -0.4260 C.ar 1 UNK 0.0074 4 C2 2.5830 0.6360 -0.3000 C.ar 1 UNK -0.0103 5 C3 2.2050 -0.6560 0.0090 C.ar 1 UNK 0.1282 6 O 0.9070 -1.0700 0.1740 O.3 1 UNK -0.4760 7 C4 1.0080 -2.5140 0.2000 C.3 1 UNK 0.2102 8 C5 2.4320 -2.9110 0.5910 C.3 1 UNK 0.0781 9 C6 3.1340 -1.6670 0.2040 C.ar 1 UNK 0.0325 10 C7 4.4890 -1.4170 0.0930 C.ar 1 UNK 0.0986 11 N 5.4190 -2.4510 0.3120 N.pl3 1 UNK -0.1274 12 H 1.8420 1.4350 -0.4480 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 12 1 6 4 5 ar 7 5 6 1 8 5 9 ar 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 ar 13 10 11 1 @MOLECULE FDBF03485_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0160 0.0970 0.3860 N.pl3 1 UNK -0.3312 2 C -0.2510 -1.1510 0.4950 C.3 1 UNK 0.1085 3 N1 -6.5720 -0.9550 -0.7950 N.ar 1 UNK -0.2529 4 N2 -5.4120 -1.0290 -1.4760 N.ar 1 UNK -0.1695 5 C1 -4.4740 -0.6350 -0.5960 C.ar 1 UNK 0.1032 6 C2 -5.1110 -0.3150 0.6590 C.ar 1 UNK 0.0326 7 C3 -6.4500 -0.5300 0.4960 C.ar 1 UNK 0.0575 8 C4 -7.6040 -0.3840 1.4030 C.3 1 UNK 0.0518 9 C5 -4.4980 0.1290 1.8240 C.ar 1 UNK 0.0040 10 C6 -3.1050 0.2430 1.6480 C.ar 1 UNK 0.0144 11 C7 -2.4280 -0.0620 0.4250 C.ar 1 UNK 0.0462 12 C8 -3.0810 -0.5120 -0.7430 C.ar 1 UNK 0.0352 13 C9 -7.7980 -1.3190 -1.4680 C.3 1 UNK 0.1533 14 H -0.4730 1.0100 0.1020 H 1 UNK 0.1469 @BOND 1 1 14 1 2 1 11 1 3 1 2 1 4 3 4 ar 5 3 13 1 6 3 7 ar 7 4 5 ar 8 5 12 ar 9 5 6 ar 10 6 7 ar 11 6 9 ar 12 7 8 1 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF03486_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0160 0.0970 0.3860 N.pl3 1 UNK -0.2705 2 C -0.2510 -1.1510 0.4950 C.3 1 UNK 0.1187 3 N1 -6.5720 -0.9550 -0.7950 N.ar 1 UNK -0.2529 4 N2 -5.4120 -1.0290 -1.4760 N.ar 1 UNK -0.1695 5 C1 -4.4740 -0.6350 -0.5960 C.ar 1 UNK 0.1032 6 C2 -5.1110 -0.3150 0.6590 C.ar 1 UNK 0.0326 7 C3 -6.4500 -0.5300 0.4960 C.ar 1 UNK 0.0575 8 C4 -7.6040 -0.3840 1.4030 C.3 1 UNK 0.0518 9 C5 -4.4980 0.1290 1.8240 C.ar 1 UNK 0.0040 10 C6 -3.1050 0.2430 1.6480 C.ar 1 UNK 0.0150 11 C7 -2.4280 -0.0620 0.4250 C.ar 1 UNK 0.0543 12 C8 -3.0810 -0.5120 -0.7430 C.ar 1 UNK 0.0357 13 C9 -7.7980 -1.3190 -1.4680 C.3 1 UNK 0.1533 14 N3 1.0330 1.2590 0.0350 N.ar 1 UNK -0.2197 15 C10 -0.3160 1.2730 0.0200 C.ar 1 UNK 0.1380 16 C11 -1.0680 2.3740 -0.3340 C.ar 1 UNK 0.0553 17 C12 -0.3500 3.5000 -0.6840 C.ar 1 UNK 0.1028 18 N4 0.9980 3.5570 -0.6910 N.ar 1 UNK -0.2331 19 C13 1.6170 2.4170 -0.3260 C.ar 1 UNK 0.1188 20 H 2.7160 2.4350 -0.3220 H 1 UNK 0.1048 @BOND 1 1 15 1 2 1 11 1 3 1 2 1 4 3 4 ar 5 3 13 1 6 3 7 ar 7 4 5 ar 8 5 12 ar 9 5 6 ar 10 6 7 ar 11 6 9 ar 12 7 8 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 14 19 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 1 @MOLECULE FDBF03487_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6230 -0.8970 -0.1020 C.ar 1 UNK -0.0477 2 C1 5.9000 -0.5520 0.3410 C.ar 1 UNK -0.0295 3 C2 6.2230 0.7870 0.5650 C.ar 1 UNK -0.0035 4 C3 5.2690 1.7800 0.3450 C.ar 1 UNK 0.0162 5 C4 3.9650 1.4640 -0.1050 C.ar 1 UNK 0.0730 6 C5 3.6700 0.0970 -0.3230 C.ar 1 UNK 0.0080 7 C6 6.9450 -1.5910 0.5860 C.3 1 UNK 0.0304 8 N 3.0280 2.4400 -0.3210 N.pl3 1 UNK -0.1777 9 N1 1.0330 1.2590 0.0350 N.ar 1 UNK -0.2106 10 C7 -0.3160 1.2730 0.0200 C.ar 1 UNK 0.1035 11 C8 -1.0680 2.3740 -0.3340 C.ar 1 UNK 0.0414 12 C9 -0.3500 3.5000 -0.6840 C.ar 1 UNK 0.1035 13 N2 0.9980 3.5570 -0.6910 N.ar 1 UNK -0.2106 14 C10 1.6170 2.4170 -0.3260 C.ar 1 UNK 0.2409 15 H 4.3480 -1.9460 -0.2850 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 15 1 3 1 2 ar 4 2 3 ar 5 2 7 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 8 1 10 8 14 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03487_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6230 -0.8970 -0.1020 C.ar 1 UNK -0.0029 2 C1 5.9000 -0.5520 0.3410 C.ar 1 UNK -0.0218 3 C2 6.2230 0.7870 0.5650 C.ar 1 UNK -0.0029 4 C3 5.2690 1.7800 0.3450 C.ar 1 UNK 0.0163 5 C4 3.9650 1.4640 -0.1050 C.ar 1 UNK 0.0736 6 C5 3.6700 0.0970 -0.3230 C.ar 1 UNK 0.0163 7 C6 6.9450 -1.5910 0.5860 C.3 1 UNK 0.0310 8 N 3.0280 2.4400 -0.3210 N.pl3 1 UNK -0.1777 9 N1 1.0330 1.2590 0.0350 N.ar 1 UNK -0.2206 10 C7 -0.3160 1.2730 0.0200 C.ar 1 UNK 0.0412 11 C8 -1.0680 2.3740 -0.3340 C.ar 1 UNK 0.0314 12 C9 -0.3500 3.5000 -0.6840 C.ar 1 UNK 0.1028 13 N2 0.9980 3.5570 -0.6910 N.ar 1 UNK -0.2106 14 C10 1.6170 2.4170 -0.3260 C.ar 1 UNK 0.2403 15 H -0.8590 0.3600 0.3040 H 1 UNK 0.0837 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 9 8 14 1 10 9 14 ar 11 9 10 ar 12 10 11 ar 13 10 15 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03489_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9500 -3.0160 0.1570 O.2 1 UNK -0.2636 2 C 1.8310 -1.7940 0.0980 C.ar 1 UNK 0.2967 3 N 0.6100 -1.1220 0.1010 N.ar 1 UNK -0.1058 4 N1 0.4940 0.2370 0.0350 N.ar 1 UNK -0.1497 5 C1 1.5590 0.9710 -0.0350 C.ar 1 UNK 0.0765 6 C2 2.9240 0.4190 -0.0470 C.ar 1 UNK 0.0197 7 C3 3.0470 -0.9640 0.0190 C.ar 1 UNK 0.0605 8 C4 4.3140 -1.5580 0.0120 C.ar 1 UNK 0.0049 9 C5 5.4540 -0.7580 -0.0620 C.ar 1 UNK 0.0002 10 C6 5.3300 0.6280 -0.1280 C.ar 1 UNK 0.0000 11 C7 4.0670 1.2210 -0.1210 C.ar 1 UNK 0.0014 12 C8 1.3680 2.4680 -0.1050 C.3 1 UNK 0.0215 13 H 0.2980 2.7210 -0.0870 H 1 UNK 0.0378 @BOND 1 1 2 2 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 12 1 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF03489_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8400 -1.6790 0.4350 C.3 1 UNK 0.0215 2 O -3.4370 3.4580 -1.4330 O.2 1 UNK -0.2636 3 C1 -3.3400 2.3160 -0.9940 C.ar 1 UNK 0.2967 4 N -2.2980 1.4710 -1.3080 N.ar 1 UNK -0.1058 5 N1 -2.1420 0.2060 -0.8540 N.ar 1 UNK -0.1497 6 C2 -3.0360 -0.2800 -0.0520 C.ar 1 UNK 0.0765 7 C3 -4.2220 0.4780 0.3960 C.ar 1 UNK 0.0197 8 C4 -4.3640 1.7770 -0.0840 C.ar 1 UNK 0.0605 9 C5 -5.4610 2.5560 0.2960 C.ar 1 UNK 0.0049 10 C6 -6.4180 2.0240 1.1590 C.ar 1 UNK 0.0002 11 C7 -6.2790 0.7230 1.6410 C.ar 1 UNK 0.0000 12 C8 -5.1820 -0.0540 1.2610 C.ar 1 UNK 0.0014 13 H -1.9210 -2.1260 0.0270 H 1 UNK 0.0378 @BOND 1 1 6 1 2 1 13 1 3 2 3 2 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03490_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.4680 1.2800 -0.0770 S.3 1 UNK -0.0624 2 C 4.0500 1.7120 0.7870 C.2 1 UNK 0.1349 3 N 3.2960 0.7210 1.2070 N.am 1 UNK -0.2067 4 C1 3.8730 -0.4730 0.8210 C.2 1 UNK 0.0335 5 C2 5.0540 -0.3720 0.1160 C.2 1 UNK 0.0452 6 S1 3.6140 3.3910 1.1050 S.2 1 UNK -0.0258 7 H 3.4110 -1.4420 1.0660 H 1 UNK 0.0814 @BOND 1 1 5 2 2 1 2 1 3 2 6 2 4 2 3 1 5 3 4 2 6 4 5 1 7 4 7 1 @MOLECULE FDBF03493_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.1900 -4.0700 -0.9090 S.2 1 UNK 0.0256 2 N -3.3310 -3.0910 -0.1730 N.ar 1 UNK -0.1859 3 C -3.0070 -1.8410 -0.5060 C.ar 1 UNK 0.2064 4 N1 -1.9110 -1.5840 -1.3120 N.ar 1 UNK -0.2240 5 C1 -1.3620 -2.7400 -1.6110 C.ar 1 UNK 0.0856 6 H -0.4710 -2.8930 -2.2370 H 1 UNK 0.0923 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 @MOLECULE FDBF03493_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.1900 -4.0700 -0.9090 S.2 1 UNK 0.0355 2 N -3.3310 -3.0910 -0.1730 N.ar 1 UNK -0.1970 3 C -3.0070 -1.8410 -0.5060 C.ar 1 UNK 0.1259 4 N1 -1.9110 -1.5840 -1.3120 N.ar 1 UNK -0.2241 5 C1 -1.3620 -2.7400 -1.6110 C.ar 1 UNK 0.1543 6 H -3.6230 -1.0080 -0.1360 H 1 UNK 0.1054 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 6 1 6 4 5 ar @MOLECULE FDBF03494_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5970 0.5620 -0.8100 C.ar 1 UNK -0.0451 2 C1 2.2540 -0.6540 -0.6870 C.ar 1 UNK -0.0083 3 C2 3.6080 -0.6720 -0.3550 C.ar 1 UNK -0.0006 4 C3 4.2920 0.5260 -0.1490 C.ar 1 UNK 0.0000 5 C4 3.6220 1.7430 -0.2760 C.ar 1 UNK -0.0006 6 C5 2.2670 1.7610 -0.6080 C.ar 1 UNK -0.0083 7 O 8.4590 0.5610 0.9070 O.2 1 UNK -0.5359 8 C6 7.9810 -0.4330 0.3700 C.2 1 UNK 0.1102 9 N 8.6680 -1.5780 0.0580 N.am 1 UNK -0.1984 10 O1 10.0290 -1.5800 0.3930 O.3 1 UNK -0.4024 11 C7 6.5470 -0.5290 -0.0170 C.2 1 UNK 0.0245 12 C8 5.7050 0.5070 0.1970 C.2 1 UNK 0.0019 13 H 0.5280 0.5770 -1.0720 H 1 UNK 0.0630 @BOND 1 1 13 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 12 1 8 5 6 ar 9 7 8 2 10 8 11 1 11 8 9 am 12 9 10 1 13 11 12 2 @MOLECULE FDBF03495_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5970 0.5620 -0.8100 C.ar 1 UNK -0.0264 2 C1 2.2540 -0.6540 -0.6870 C.ar 1 UNK -0.0046 3 C2 3.6080 -0.6720 -0.3550 C.ar 1 UNK -0.0003 4 C3 4.2920 0.5260 -0.1490 C.ar 1 UNK 0.0000 5 C4 3.6220 1.7430 -0.2760 C.ar 1 UNK -0.0003 6 C5 2.2670 1.7610 -0.6080 C.ar 1 UNK -0.0046 7 C6 0.1340 0.5820 -1.1680 C.3 1 UNK 0.0002 8 O 8.4590 0.5610 0.9070 O.2 1 UNK -0.5359 9 C7 7.9810 -0.4330 0.3700 C.2 1 UNK 0.1102 10 N 8.6680 -1.5780 0.0580 N.am 1 UNK -0.1984 11 O1 10.0290 -1.5800 0.3930 O.3 1 UNK -0.4024 12 C8 6.5470 -0.5290 -0.0170 C.2 1 UNK 0.0245 13 C9 5.7050 0.5070 0.1970 C.2 1 UNK 0.0019 14 H -0.5060 0.5570 -0.2740 H 1 UNK 0.0361 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 13 1 8 5 6 ar 9 7 14 1 10 8 9 2 11 9 12 1 12 9 10 am 13 10 11 1 14 12 13 2 @MOLECULE FDBF03497_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4590 0.5610 0.9070 O.2 1 UNK -0.5360 2 C 7.9810 -0.4330 0.3700 C.2 1 UNK 0.1095 3 N 8.6680 -1.5780 0.0580 N.am 1 UNK -0.1984 4 O1 10.0290 -1.5800 0.3930 O.3 1 UNK -0.4024 5 C1 6.5470 -0.5290 -0.0170 C.2 1 UNK 0.0156 6 C2 5.7050 0.5070 0.1970 C.2 1 UNK -0.0509 7 H 4.6360 0.5210 -0.0650 H 1 UNK 0.0625 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 5 6 2 6 6 7 1 @MOLECULE FDBF03498_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2679 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2696 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2536 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.1033 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0515 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0219 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1252 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2716 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1713 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.1172 11 C6 -1.5930 1.0270 -0.1050 C.ar 1 UNK 0.0542 12 C7 -1.9830 -0.0980 0.6160 C.ar 1 UNK 0.0149 13 C8 -3.3290 -0.4630 0.6560 C.ar 1 UNK 0.0013 14 C9 -4.2790 0.2990 -0.0250 C.ar 1 UNK 0.0001 15 C10 -3.8820 1.4260 -0.7460 C.ar 1 UNK 0.0013 16 C11 -2.5360 1.7910 -0.7850 C.ar 1 UNK 0.0149 17 H 3.5320 -0.7420 -0.0910 H 1 UNK 0.1891 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 17 1 12 8 9 ar 13 9 10 ar 14 11 16 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF03498_H_2 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2679 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2720 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2536 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.1033 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0509 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0149 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1534 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.1442 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1566 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.0560 11 C6 -1.5930 1.0270 -0.1050 C.ar 1 UNK 0.0542 12 C7 -1.9830 -0.0980 0.6160 C.ar 1 UNK 0.0149 13 C8 -3.3290 -0.4630 0.6560 C.ar 1 UNK 0.0013 14 C9 -4.2790 0.2990 -0.0250 C.ar 1 UNK 0.0001 15 C10 -3.8820 1.4260 -0.7460 C.ar 1 UNK 0.0013 16 C11 -2.5360 1.7910 -0.7850 C.ar 1 UNK 0.0149 17 H 4.4980 3.2740 0.2440 H 1 UNK 0.0852 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 17 1 14 11 16 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF03498_H_3 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2679 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2720 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2536 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.1033 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0516 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0244 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1541 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.1436 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1466 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.1196 11 C6 -1.5930 1.0270 -0.1050 C.ar 1 UNK 0.0541 12 C7 -1.9830 -0.0980 0.6160 C.ar 1 UNK 0.0143 13 C8 -3.3290 -0.4630 0.6560 C.ar 1 UNK -0.0071 14 C9 -4.2790 0.2990 -0.0250 C.ar 1 UNK -0.0450 15 C10 -3.8820 1.4260 -0.7460 C.ar 1 UNK -0.0071 16 C11 -2.5360 1.7910 -0.7850 C.ar 1 UNK 0.0143 17 H -5.3400 0.0120 0.0060 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar @MOLECULE FDBF03499_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2900 -2.3940 0.0790 O.2 1 UNK -0.2745 2 C -6.0520 -1.4260 0.1520 C.2 1 UNK 0.2293 3 N -5.6740 -0.0780 0.0160 N.am 1 UNK -0.2586 4 C1 -6.6670 0.9610 -0.3060 C.3 1 UNK 0.0982 5 C2 -8.0530 0.6970 0.2590 C.3 1 UNK 0.0224 6 C3 -8.4840 -0.7030 -0.1160 C.3 1 UNK 0.0113 7 C4 -7.5100 -1.6900 0.4890 C.3 1 UNK 0.0857 8 C5 -1.5930 1.0270 -0.1050 C.ar 1 UNK -0.0450 9 C6 -1.9830 -0.0980 0.6160 C.ar 1 UNK -0.0071 10 C7 -3.3290 -0.4630 0.6560 C.ar 1 UNK 0.0143 11 C8 -4.2790 0.2990 -0.0250 C.ar 1 UNK 0.0538 12 C9 -3.8820 1.4260 -0.7460 C.ar 1 UNK 0.0143 13 C10 -2.5360 1.7910 -0.7850 C.ar 1 UNK -0.0071 14 H -0.5320 1.3140 -0.1370 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 13 ar 10 8 14 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03500_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2685 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2634 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2993 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.0945 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0509 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0225 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1335 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2255 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1637 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.1179 11 C6 3.5780 -1.0320 -0.1140 C.ar 1 UNK 0.0829 12 C7 3.7160 -1.6110 -1.3690 C.ar 1 UNK 0.0192 13 C8 3.9310 -2.9850 -1.4740 C.ar 1 UNK 0.0015 14 C9 4.0070 -3.7690 -0.3240 C.ar 1 UNK 0.0001 15 C10 3.8680 -3.1790 0.9330 C.ar 1 UNK 0.0015 16 C11 3.6520 -1.8050 1.0380 C.ar 1 UNK 0.0192 17 H -1.2630 1.1160 -0.1150 H 1 UNK 0.1498 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 3 17 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 11 1 12 8 9 ar 13 9 10 ar 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF03500_H_2 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2667 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2823 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2000 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.1203 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0524 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0132 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1345 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2261 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1738 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.0544 11 C6 3.5780 -1.0320 -0.1140 C.ar 1 UNK 0.0829 12 C7 3.7160 -1.6110 -1.3690 C.ar 1 UNK 0.0192 13 C8 3.9310 -2.9850 -1.4740 C.ar 1 UNK 0.0015 14 C9 4.0070 -3.7690 -0.3240 C.ar 1 UNK 0.0001 15 C10 3.8680 -3.1790 0.9330 C.ar 1 UNK 0.0015 16 C11 3.6520 -1.8050 1.0380 C.ar 1 UNK 0.0192 17 H 4.4980 3.2740 0.2440 H 1 UNK 0.0851 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 10 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar 13 10 17 1 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF03500_H_3 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2667 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2823 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2000 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.1203 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0531 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0227 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1352 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2254 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1637 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.1179 11 C6 3.5780 -1.0320 -0.1140 C.ar 1 UNK 0.0829 12 C7 3.7160 -1.6110 -1.3690 C.ar 1 UNK 0.0185 13 C8 3.9310 -2.9850 -1.4740 C.ar 1 UNK -0.0068 14 C9 4.0070 -3.7690 -0.3240 C.ar 1 UNK -0.0450 15 C10 3.8680 -3.1790 0.9330 C.ar 1 UNK -0.0068 16 C11 3.6520 -1.8050 1.0380 C.ar 1 UNK 0.0185 17 H 4.1770 -4.8530 -0.4060 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 10 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 17 1 18 14 15 ar 19 15 16 ar @MOLECULE FDBF03501_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2685 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2634 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2993 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.0945 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0509 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0225 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1335 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2255 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1637 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.1179 11 O1 4.2180 -5.1100 -0.4260 O.3 1 UNK -0.4714 12 C6 4.2850 -5.8520 0.7910 C.3 1 UNK 0.2525 13 C7 3.5780 -1.0320 -0.1140 C.ar 1 UNK 0.0831 14 C8 3.7160 -1.6110 -1.3690 C.ar 1 UNK 0.0223 15 C9 3.9310 -2.9850 -1.4740 C.ar 1 UNK 0.0384 16 C10 4.0070 -3.7690 -0.3240 C.ar 1 UNK 0.1388 17 C11 3.8680 -3.1790 0.9330 C.ar 1 UNK 0.0384 18 C12 3.6520 -1.8050 1.0380 C.ar 1 UNK 0.0223 19 H -1.2630 1.1160 -0.1150 H 1 UNK 0.1498 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 3 19 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 13 1 12 8 9 ar 13 9 10 ar 14 11 16 1 15 11 12 1 16 13 14 ar 17 13 18 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF03501_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2667 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2823 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2000 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.1203 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0524 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0132 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1345 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2261 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1738 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.0544 11 O1 4.2180 -5.1100 -0.4260 O.3 1 UNK -0.4714 12 C6 4.2850 -5.8520 0.7910 C.3 1 UNK 0.2525 13 C7 3.5780 -1.0320 -0.1140 C.ar 1 UNK 0.0831 14 C8 3.7160 -1.6110 -1.3690 C.ar 1 UNK 0.0223 15 C9 3.9310 -2.9850 -1.4740 C.ar 1 UNK 0.0384 16 C10 4.0070 -3.7690 -0.3240 C.ar 1 UNK 0.1388 17 C11 3.8680 -3.1790 0.9330 C.ar 1 UNK 0.0384 18 C12 3.6520 -1.8050 1.0380 C.ar 1 UNK 0.0223 19 H 4.4980 3.2740 0.2440 H 1 UNK 0.0851 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 10 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 19 1 14 11 16 1 15 11 12 1 16 13 14 ar 17 13 18 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF03502_H_1 23 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2679 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2702 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2536 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.1033 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0509 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0131 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1334 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2261 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1738 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.0544 11 C6 3.5780 -1.0320 -0.1140 C.ar 1 UNK 0.0829 12 C7 3.7160 -1.6110 -1.3690 C.ar 1 UNK 0.0192 13 C8 3.9310 -2.9850 -1.4740 C.ar 1 UNK 0.0015 14 C9 4.0070 -3.7690 -0.3240 C.ar 1 UNK 0.0001 15 C10 3.8680 -3.1790 0.9330 C.ar 1 UNK 0.0015 16 C11 3.6520 -1.8050 1.0380 C.ar 1 UNK 0.0192 17 C12 -1.5930 1.0270 -0.1050 C.ar 1 UNK 0.0542 18 C13 -1.9830 -0.0980 0.6160 C.ar 1 UNK 0.0149 19 C14 -3.3290 -0.4630 0.6560 C.ar 1 UNK 0.0013 20 C15 -4.2790 0.2990 -0.0250 C.ar 1 UNK 0.0001 21 C16 -3.8820 1.4260 -0.7460 C.ar 1 UNK 0.0013 22 C17 -2.5360 1.7910 -0.7850 C.ar 1 UNK 0.0149 23 H 4.4980 3.2740 0.2440 H 1 UNK 0.0851 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 3 17 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 11 1 12 8 9 ar 13 9 10 ar 14 10 23 1 15 11 12 ar 16 11 16 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 17 22 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar @MOLECULE FDBF03502_H_2 23 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2679 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2703 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2536 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.1033 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0516 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0226 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1340 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2255 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1637 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.1179 11 C6 3.5780 -1.0320 -0.1140 C.ar 1 UNK 0.0829 12 C7 3.7160 -1.6110 -1.3690 C.ar 1 UNK 0.0185 13 C8 3.9310 -2.9850 -1.4740 C.ar 1 UNK -0.0068 14 C9 4.0070 -3.7690 -0.3240 C.ar 1 UNK -0.0450 15 C10 3.8680 -3.1790 0.9330 C.ar 1 UNK -0.0068 16 C11 3.6520 -1.8050 1.0380 C.ar 1 UNK 0.0185 17 C12 -1.5930 1.0270 -0.1050 C.ar 1 UNK 0.0542 18 C13 -1.9830 -0.0980 0.6160 C.ar 1 UNK 0.0149 19 C14 -3.3290 -0.4630 0.6560 C.ar 1 UNK 0.0013 20 C15 -4.2790 0.2990 -0.0250 C.ar 1 UNK 0.0001 21 C16 -3.8820 1.4260 -0.7460 C.ar 1 UNK 0.0013 22 C17 -2.5360 1.7910 -0.7850 C.ar 1 UNK 0.0149 23 H 4.1770 -4.8530 -0.4060 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 3 17 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 11 1 12 8 9 ar 13 9 10 ar 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 23 1 19 14 15 ar 20 15 16 ar 21 17 22 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar @MOLECULE FDBF03502_H_3 23 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2679 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2703 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2536 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.1033 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0516 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0226 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1340 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2255 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1637 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.1179 11 C6 3.5780 -1.0320 -0.1140 C.ar 1 UNK 0.0829 12 C7 3.7160 -1.6110 -1.3690 C.ar 1 UNK 0.0192 13 C8 3.9310 -2.9850 -1.4740 C.ar 1 UNK 0.0015 14 C9 4.0070 -3.7690 -0.3240 C.ar 1 UNK 0.0001 15 C10 3.8680 -3.1790 0.9330 C.ar 1 UNK 0.0015 16 C11 3.6520 -1.8050 1.0380 C.ar 1 UNK 0.0192 17 C12 -1.5930 1.0270 -0.1050 C.ar 1 UNK 0.0541 18 C13 -1.9830 -0.0980 0.6160 C.ar 1 UNK 0.0143 19 C14 -3.3290 -0.4630 0.6560 C.ar 1 UNK -0.0071 20 C15 -4.2790 0.2990 -0.0250 C.ar 1 UNK -0.0450 21 C16 -3.8820 1.4260 -0.7460 C.ar 1 UNK -0.0071 22 C17 -2.5360 1.7910 -0.7850 C.ar 1 UNK 0.0143 23 H -5.3400 0.0120 0.0060 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 3 17 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 11 1 12 8 9 ar 13 9 10 ar 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 17 22 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 23 1 26 21 22 ar @MOLECULE FDBF03503_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2684 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2651 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2992 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.0945 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0510 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0243 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1535 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.1436 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1466 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.1196 11 H -1.2630 1.1160 -0.1150 H 1 UNK 0.1498 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 10 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03503_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2667 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2816 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2001 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.1203 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0531 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0220 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1263 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.2716 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1713 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.1172 11 H 3.5320 -0.7420 -0.0910 H 1 UNK 0.1891 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 10 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03503_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6540 -0.7930 -0.0440 O.2 1 UNK -0.2667 2 C 0.8300 0.4220 -0.0520 C.2 1 UNK 0.2840 3 N -0.2020 1.4030 -0.1470 N.am 1 UNK -0.2000 4 C1 0.1330 2.8150 -0.4920 C.3 1 UNK 0.1203 5 C2 1.3990 3.3430 0.2050 C.3 1 UNK 0.0525 6 C3 2.4570 2.3220 0.1260 C.ar 1 UNK 0.0150 7 C4 2.1580 0.9860 0.0120 C.ar 1 UNK 0.1546 8 N1 3.3610 0.3420 -0.0090 N.ar 1 UNK -0.1442 9 N2 4.4200 1.1710 0.0720 N.ar 1 UNK -0.1566 10 C5 3.8600 2.3820 0.1570 C.ar 1 UNK 0.0560 11 H 4.4980 3.2740 0.2440 H 1 UNK 0.0852 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 10 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 @MOLECULE FDBF03504_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2900 -2.3940 0.0790 O.2 1 UNK -0.2751 2 C -6.0520 -1.4260 0.1520 C.2 1 UNK 0.2225 3 N -5.6740 -0.0780 0.0160 N.am 1 UNK -0.3043 4 C1 -6.6670 0.9610 -0.3060 C.3 1 UNK 0.0894 5 C2 -8.0530 0.6970 0.2590 C.3 1 UNK 0.0217 6 C3 -8.4840 -0.7030 -0.1160 C.3 1 UNK 0.0113 7 C4 -7.5100 -1.6900 0.4890 C.3 1 UNK 0.0851 8 H -4.6130 0.2090 -0.0150 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF03506_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.1940 2.4890 -0.3270 C.3 1 UNK -0.0263 2 C1 4.9780 1.5520 -0.1700 C.3 1 UNK -0.0020 3 O 7.4360 -0.3500 -1.3230 O.3 1 UNK -0.2226 4 C2 6.2890 -0.6200 -0.5120 C.3 1 UNK 0.1625 5 C3 5.1070 0.2450 -0.9840 C.3 1 UNK 0.0307 6 C4 3.8640 -0.6440 -0.7990 C.3 1 UNK 0.0032 7 C5 4.3650 -2.0620 -1.1220 C.3 1 UNK 0.0139 8 C6 5.8530 -2.0840 -0.7180 C.3 1 UNK 0.1336 9 O1 6.7310 -3.8910 0.5330 O.co2 1 UNK -0.2456 10 C7 6.0260 -2.8480 0.5630 C.2 1 UNK 0.3668 11 O2 5.4660 -2.4090 1.6050 O.co2 1 UNK -0.2456 12 H 6.4400 2.6330 -1.3890 H 1 UNK 0.0313 @BOND 1 1 12 1 2 1 2 1 3 2 5 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03506_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.1940 2.4890 -0.3270 C.3 1 UNK -0.0045 2 C1 4.9780 1.5520 -0.1700 C.3 1 UNK -0.0200 3 O 7.4360 -0.3500 -1.3230 O.3 1 UNK -0.2226 4 C2 6.2890 -0.6200 -0.5120 C.3 1 UNK 0.1622 5 C3 5.1070 0.2450 -0.9840 C.3 1 UNK 0.0271 6 C4 3.8640 -0.6440 -0.7990 C.3 1 UNK 0.0029 7 C5 4.3650 -2.0620 -1.1220 C.3 1 UNK 0.0139 8 C6 5.8530 -2.0840 -0.7180 C.3 1 UNK 0.1336 9 O1 6.7310 -3.8910 0.5330 O.co2 1 UNK -0.2456 10 C7 6.0260 -2.8480 0.5630 C.2 1 UNK 0.3668 11 O2 5.4660 -2.4090 1.6050 O.co2 1 UNK -0.2456 12 H 4.0620 2.0840 -0.4650 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 5 1 3 2 12 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03506_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.1940 2.4890 -0.3270 C.3 1 UNK 0.0001 2 C1 4.9780 1.5520 -0.1700 C.3 1 UNK 0.0022 3 O 7.4360 -0.3500 -1.3230 O.3 1 UNK -0.2226 4 C2 6.2890 -0.6200 -0.5120 C.3 1 UNK 0.1622 5 C3 5.1070 0.2450 -0.9840 C.3 1 UNK 0.0271 6 C4 3.8640 -0.6440 -0.7990 C.3 1 UNK -0.0194 7 C5 4.3650 -2.0620 -1.1220 C.3 1 UNK 0.0097 8 C6 5.8530 -2.0840 -0.7180 C.3 1 UNK 0.1333 9 O1 6.7310 -3.8910 0.5330 O.co2 1 UNK -0.2456 10 C7 6.0260 -2.8480 0.5630 C.2 1 UNK 0.3668 11 O2 5.4660 -2.4090 1.6050 O.co2 1 UNK -0.2456 12 H 3.5340 -0.6200 0.2500 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 5 1 3 3 4 1 4 4 5 1 5 4 8 1 6 5 6 1 7 6 7 1 8 6 12 1 9 7 8 1 10 8 10 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03507_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9780 1.5520 -0.1700 C.3 1 UNK -0.0238 2 O 7.4360 -0.3500 -1.3230 O.3 1 UNK -0.2226 3 C1 6.2890 -0.6200 -0.5120 C.3 1 UNK 0.1622 4 C2 5.1070 0.2450 -0.9840 C.3 1 UNK 0.0268 5 C3 3.8640 -0.6440 -0.7990 C.3 1 UNK 0.0029 6 C4 4.3650 -2.0620 -1.1220 C.3 1 UNK 0.0139 7 C5 5.8530 -2.0840 -0.7180 C.3 1 UNK 0.1336 8 O1 6.7310 -3.8910 0.5330 O.co2 1 UNK -0.2456 9 C6 6.0260 -2.8480 0.5630 C.2 1 UNK 0.3668 10 O2 5.4660 -2.4090 1.6050 O.co2 1 UNK -0.2456 11 H 4.0620 2.0840 -0.4650 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 11 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 9 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03507_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9780 1.5520 -0.1700 C.3 1 UNK 0.0023 2 O 7.4360 -0.3500 -1.3230 O.3 1 UNK -0.2226 3 C1 6.2890 -0.6200 -0.5120 C.3 1 UNK 0.1622 4 C2 5.1070 0.2450 -0.9840 C.3 1 UNK 0.0271 5 C3 3.8640 -0.6440 -0.7990 C.3 1 UNK -0.0194 6 C4 4.3650 -2.0620 -1.1220 C.3 1 UNK 0.0097 7 C5 5.8530 -2.0840 -0.7180 C.3 1 UNK 0.1333 8 O1 6.7310 -3.8910 0.5330 O.co2 1 UNK -0.2456 9 C6 6.0260 -2.8480 0.5630 C.2 1 UNK 0.3668 10 O2 5.4660 -2.4090 1.6050 O.co2 1 UNK -0.2456 11 H 3.5340 -0.6200 0.2500 H 1 UNK 0.0316 @BOND 1 1 4 1 2 2 3 1 3 3 4 1 4 3 7 1 5 4 5 1 6 5 6 1 7 5 11 1 8 6 7 1 9 7 9 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03507_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4360 -0.3500 -1.3230 O.3 1 UNK -0.2229 2 C 6.2890 -0.6200 -0.5120 C.3 1 UNK 0.1587 3 C1 5.1070 0.2450 -0.9840 C.3 1 UNK 0.0087 4 C2 3.8640 -0.6440 -0.7990 C.3 1 UNK -0.0011 5 C3 4.3650 -2.0620 -1.1220 C.3 1 UNK 0.0136 6 C4 5.8530 -2.0840 -0.7180 C.3 1 UNK 0.1333 7 H 5.0150 1.1760 -0.4040 H 1 UNK 0.0341 8 O1 6.7310 -3.8910 0.5330 O.co2 1 UNK -0.2456 9 C5 6.0260 -2.8480 0.5630 C.2 1 UNK 0.3668 10 O2 5.4660 -2.4090 1.6050 O.co2 1 UNK -0.2456 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 9 1 9 8 9 ar 10 9 10 ar @MOLECULE FDBF03507_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4360 -0.3500 -1.3230 O.3 1 UNK -0.2226 2 C 6.2890 -0.6200 -0.5120 C.3 1 UNK 0.1623 3 C1 5.1070 0.2450 -0.9840 C.3 1 UNK 0.0293 4 C2 3.8640 -0.6440 -0.7990 C.3 1 UNK -0.0193 5 C3 4.3650 -2.0620 -1.1220 C.3 1 UNK 0.0097 6 C4 5.8530 -2.0840 -0.7180 C.3 1 UNK 0.1333 7 H 3.5340 -0.6200 0.2500 H 1 UNK 0.0316 8 O1 6.7310 -3.8910 0.5330 O.co2 1 UNK -0.2456 9 C5 6.0260 -2.8480 0.5630 C.2 1 UNK 0.3668 10 O2 5.4660 -2.4090 1.6050 O.co2 1 UNK -0.2456 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 8 6 9 1 9 8 9 ar 10 9 10 ar @MOLECULE FDBF03508_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2430 2 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0845 3 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0180 4 C2 0.0140 0.4880 0.8790 C.ar 1 UNK -0.0037 5 C3 1.3810 0.7040 0.7290 C.ar 1 UNK -0.0059 6 C4 1.8330 1.9190 0.2300 C.ar 1 UNK 0.1895 7 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0605 8 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK 0.0133 9 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0876 10 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1090 11 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 12 C9 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1020 13 O 3.1740 2.1540 0.0730 O.3 1 UNK -0.2872 14 H 2.0910 -0.0890 1.0060 H 1 UNK 0.0662 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 14 1 10 6 7 ar 11 6 13 1 12 8 9 ar 13 9 10 ar 14 9 12 1 15 11 12 3 @MOLECULE FDBF03508_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2431 2 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0840 3 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0108 4 C2 0.0140 0.4880 0.8790 C.ar 1 UNK 0.0042 5 C3 1.3810 0.7040 0.7290 C.ar 1 UNK 0.0421 6 C4 1.8330 1.9190 0.2300 C.ar 1 UNK 0.1972 7 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0611 8 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK -0.0324 9 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0798 10 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1084 11 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 12 C9 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1014 13 O 3.1740 2.1540 0.0730 O.3 1 UNK -0.2865 14 H -2.6860 0.3520 1.0620 H 1 UNK 0.0638 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 13 1 11 8 9 ar 12 8 14 1 13 9 10 ar 14 9 12 1 15 11 12 3 @MOLECULE FDBF03508_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2430 2 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0844 3 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0186 4 C2 0.0140 0.4880 0.8790 C.ar 1 UNK 0.0046 5 C3 1.3810 0.7040 0.7290 C.ar 1 UNK 0.0367 6 C4 1.8330 1.9190 0.2300 C.ar 1 UNK 0.1352 7 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0557 8 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK 0.0133 9 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0876 10 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1090 11 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 12 C9 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1020 13 O 3.1740 2.1540 0.0730 O.3 1 UNK -0.5055 14 H 3.6160 1.8800 -0.8960 H 1 UNK 0.2922 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 13 1 11 8 9 ar 12 9 10 ar 13 9 12 1 14 11 12 3 15 13 14 1 @MOLECULE FDBF03509_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2432 2 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0809 3 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0213 4 C2 0.0140 0.4880 0.8790 C.ar 1 UNK 0.0378 5 C3 1.3810 0.7040 0.7290 C.ar 1 UNK 0.1310 6 C4 1.8330 1.9190 0.2300 C.ar 1 UNK -0.0094 7 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0137 8 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK 0.0134 9 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0876 10 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1090 11 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 12 C9 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1020 13 O 2.2600 -0.2780 1.0720 O.3 1 UNK -0.4720 14 C10 1.7110 -1.4940 1.5770 C.3 1 UNK 0.2524 15 H 2.9090 2.1070 0.1040 H 1 UNK 0.0661 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 13 1 10 6 7 ar 11 6 15 1 12 8 9 ar 13 9 10 ar 14 9 12 1 15 11 12 3 16 13 14 1 @MOLECULE FDBF03509_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2432 2 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0810 3 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0136 4 C2 0.0140 0.4880 0.8790 C.ar 1 UNK 0.0378 5 C3 1.3810 0.7040 0.7290 C.ar 1 UNK 0.1388 6 C4 1.8330 1.9190 0.2300 C.ar 1 UNK 0.0384 7 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0222 8 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK -0.0323 9 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0798 10 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1084 11 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 12 C9 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1014 13 O 2.2600 -0.2780 1.0720 O.3 1 UNK -0.4714 14 C10 1.7110 -1.4940 1.5770 C.3 1 UNK 0.2525 15 H -2.6860 0.3520 1.0620 H 1 UNK 0.0638 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 13 1 10 6 7 ar 11 8 9 ar 12 8 15 1 13 9 10 ar 14 9 12 1 15 11 12 3 16 13 14 1 @MOLECULE FDBF03510_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.8010 0.0770 1.1760 N.pl3 1 UNK -0.2645 2 Cl -3.4270 -2.3180 2.9380 Cl 1 UNK -0.0809 3 C -4.0250 -2.0260 1.3430 C.ar 1 UNK 0.0730 4 C1 -3.6650 -0.8840 0.6290 C.ar 1 UNK 0.0716 5 C2 -4.1660 -0.6790 -0.6570 C.ar 1 UNK 0.0175 6 C3 -5.0270 -1.6160 -1.2280 C.ar 1 UNK 0.0128 7 C4 -5.3860 -2.7590 -0.5130 C.ar 1 UNK 0.0586 8 Cl1 -6.4490 -3.9340 -1.1950 Cl 1 UNK -0.0822 9 C5 -4.8860 -2.9630 0.7730 C.ar 1 UNK 0.0241 10 H -2.4030 1.0250 0.7840 H 1 UNK 0.1700 @BOND 1 1 4 1 2 1 10 1 3 2 3 1 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 7 9 ar @MOLECULE FDBF03510_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.8010 0.0770 1.1760 N.pl3 1 UNK -0.1272 2 Cl -3.4270 -2.3180 2.9380 Cl 1 UNK -0.0808 3 C -4.0250 -2.0260 1.3430 C.ar 1 UNK 0.0752 4 C1 -3.6650 -0.8840 0.6290 C.ar 1 UNK 0.0990 5 C2 -4.1660 -0.6790 -0.6570 C.ar 1 UNK 0.0114 6 C3 -5.0270 -1.6160 -1.2280 C.ar 1 UNK -0.0330 7 C4 -5.3860 -2.7590 -0.5130 C.ar 1 UNK 0.0508 8 Cl1 -6.4490 -3.9340 -1.1950 Cl 1 UNK -0.0828 9 C5 -4.8860 -2.9630 0.7730 C.ar 1 UNK 0.0235 10 H -5.4090 -1.4340 -2.2430 H 1 UNK 0.0639 @BOND 1 1 4 1 2 2 3 1 3 3 4 ar 4 3 9 ar 5 4 5 ar 6 5 6 ar 7 6 10 1 8 6 7 ar 9 7 8 1 10 7 9 ar @MOLECULE FDBF03511_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7450 1.8000 -1.1790 C.3 1 UNK 0.1805 2 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2430 3 C1 -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0844 4 C2 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0186 5 C3 0.0140 0.4880 0.8790 C.ar 1 UNK 0.0046 6 C4 1.3810 0.7040 0.7290 C.ar 1 UNK 0.0370 7 C5 1.8330 1.9190 0.2300 C.ar 1 UNK 0.1396 8 C6 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0560 9 C7 -2.2880 1.2990 0.6710 C.ar 1 UNK 0.0133 10 C8 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0876 11 C9 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1090 12 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 13 C10 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1020 14 O 3.1740 2.1540 0.0730 O.3 1 UNK -0.4799 15 H 4.8150 2.0560 -1.1670 H 1 UNK 0.0811 @BOND 1 1 15 1 2 1 14 1 3 2 11 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 7 14 1 13 9 10 ar 14 10 11 ar 15 10 13 1 16 12 13 3 @MOLECULE FDBF03511_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7450 1.8000 -1.1790 C.3 1 UNK 0.2524 2 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2430 3 C1 -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0843 4 C2 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0180 5 C3 0.0140 0.4880 0.8790 C.ar 1 UNK -0.0038 6 C4 1.3810 0.7040 0.7290 C.ar 1 UNK -0.0108 7 C5 1.8330 1.9190 0.2300 C.ar 1 UNK 0.1324 8 C6 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0553 9 C7 -2.2880 1.2990 0.6710 C.ar 1 UNK 0.0133 10 C8 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0876 11 C9 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1090 12 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 13 C10 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1020 14 O 3.1740 2.1540 0.0730 O.3 1 UNK -0.4720 15 H 2.0910 -0.0890 1.0060 H 1 UNK 0.0661 @BOND 1 1 14 1 2 2 11 ar 3 2 3 ar 4 3 8 ar 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 15 1 11 7 8 ar 12 7 14 1 13 9 10 ar 14 10 11 ar 15 10 13 1 16 12 13 3 @MOLECULE FDBF03511_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7450 1.8000 -1.1790 C.3 1 UNK 0.2525 2 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2431 3 C1 -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0838 4 C2 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0108 5 C3 0.0140 0.4880 0.8790 C.ar 1 UNK 0.0040 6 C4 1.3810 0.7040 0.7290 C.ar 1 UNK 0.0370 7 C5 1.8330 1.9190 0.2300 C.ar 1 UNK 0.1402 8 C6 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0560 9 C7 -2.2880 1.2990 0.6710 C.ar 1 UNK -0.0324 10 C8 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0798 11 C9 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1084 12 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 13 C10 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1014 14 O 3.1740 2.1540 0.0730 O.3 1 UNK -0.4714 15 H -2.6860 0.3520 1.0620 H 1 UNK 0.0638 @BOND 1 1 14 1 2 2 11 ar 3 2 3 ar 4 3 8 ar 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 14 1 12 9 10 ar 13 9 15 1 14 10 11 ar 15 10 13 1 16 12 13 3 @MOLECULE FDBF03512_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.8010 0.0770 1.1760 N.pl3 1 UNK -0.2644 2 Cl -3.4270 -2.3180 2.9380 Cl 1 UNK -0.0809 3 C -4.0250 -2.0260 1.3430 C.ar 1 UNK 0.0732 4 C1 -3.6650 -0.8840 0.6290 C.ar 1 UNK 0.0747 5 C2 -4.1660 -0.6790 -0.6570 C.ar 1 UNK 0.0544 6 C3 -5.0270 -1.6160 -1.2280 C.ar 1 UNK 0.1505 7 C4 -5.3860 -2.7590 -0.5130 C.ar 1 UNK 0.0924 8 Cl1 -6.4490 -3.9340 -1.1950 Cl 1 UNK -0.0791 9 C5 -4.8860 -2.9630 0.7730 C.ar 1 UNK 0.0271 10 O -5.5010 -1.3910 -2.4860 O.3 1 UNK -0.4705 11 C6 -5.0740 -0.1940 -3.1330 C.3 1 UNK 0.2525 12 H -2.4030 1.0250 0.7840 H 1 UNK 0.1700 @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 5 6 ar 8 6 10 1 9 6 7 ar 10 7 8 1 11 7 9 ar 12 10 11 1 @MOLECULE FDBF03513_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1740 2.1540 0.0730 O.3 1 UNK -0.4760 2 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2430 3 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0843 4 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0180 5 C2 0.0140 0.4880 0.8790 C.ar 1 UNK -0.0038 6 C3 1.3810 0.7040 0.7290 C.ar 1 UNK -0.0108 7 C4 1.8330 1.9190 0.2300 C.ar 1 UNK 0.1322 8 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0553 9 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK 0.0133 10 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0876 11 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1090 12 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 13 C9 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1020 14 C10 3.7450 1.8000 -1.1790 C.3 1 UNK 0.2055 15 C11 5.2260 2.1550 -1.1620 C.3 1 UNK 0.0512 16 H 2.0910 -0.0890 1.0060 H 1 UNK 0.0661 @BOND 1 1 14 1 2 1 7 1 3 2 11 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 6 16 1 12 7 8 ar 13 9 10 ar 14 10 11 ar 15 10 13 1 16 12 13 3 17 14 15 1 @MOLECULE FDBF03513_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1740 2.1540 0.0730 O.3 1 UNK -0.4754 2 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2431 3 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0838 4 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0108 5 C2 0.0140 0.4880 0.8790 C.ar 1 UNK 0.0040 6 C3 1.3810 0.7040 0.7290 C.ar 1 UNK 0.0370 7 C4 1.8330 1.9190 0.2300 C.ar 1 UNK 0.1401 8 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0559 9 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK -0.0324 10 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0798 11 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1084 12 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 13 C9 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1014 14 C10 3.7450 1.8000 -1.1790 C.3 1 UNK 0.2055 15 C11 5.2260 2.1550 -1.1620 C.3 1 UNK 0.0512 16 H -2.6860 0.3520 1.0620 H 1 UNK 0.0638 @BOND 1 1 14 1 2 1 7 1 3 2 11 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 9 16 1 14 10 11 ar 15 10 13 1 16 12 13 3 17 14 15 1 @MOLECULE FDBF03513_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1740 2.1540 0.0730 O.3 1 UNK -0.4758 2 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2430 3 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0844 4 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0186 5 C2 0.0140 0.4880 0.8790 C.ar 1 UNK 0.0046 6 C3 1.3810 0.7040 0.7290 C.ar 1 UNK 0.0370 7 C4 1.8330 1.9190 0.2300 C.ar 1 UNK 0.1400 8 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0560 9 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK 0.0133 10 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0876 11 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1090 12 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 13 C9 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1020 14 C10 3.7450 1.8000 -1.1790 C.3 1 UNK 0.2009 15 C11 5.2260 2.1550 -1.1620 C.3 1 UNK 0.0211 16 H 5.7590 1.6260 -0.3580 H 1 UNK 0.0350 @BOND 1 1 14 1 2 1 7 1 3 2 11 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 10 11 ar 14 10 13 1 15 12 13 3 16 14 15 1 17 15 16 1 @MOLECULE FDBF03515_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2432 2 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0807 3 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0183 4 C2 0.0140 0.4880 0.8790 C.ar 1 UNK 0.0009 5 C3 1.3810 0.7040 0.7290 C.ar 1 UNK -0.0082 6 C4 1.8330 1.9190 0.2300 C.ar 1 UNK -0.0436 7 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0108 8 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK 0.0133 9 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0876 10 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1090 11 H 2.9090 2.1070 0.1040 H 1 UNK 0.0631 12 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 13 C9 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1020 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 11 1 11 8 9 ar 12 9 10 ar 13 9 13 1 14 12 13 3 @MOLECULE FDBF03515_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2431 2 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0813 3 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0178 4 C2 0.0140 0.4880 0.8790 C.ar 1 UNK -0.0068 5 C3 1.3810 0.7040 0.7290 C.ar 1 UNK -0.0450 6 C4 1.8330 1.9190 0.2300 C.ar 1 UNK -0.0068 7 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0185 8 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK 0.0133 9 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0876 10 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1090 11 H 2.0910 -0.0890 1.0060 H 1 UNK 0.0630 12 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 13 C9 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1020 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 11 1 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 9 13 1 14 12 13 3 @MOLECULE FDBF03515_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3100 3.7070 -0.3230 N.ar 1 UNK -0.2432 2 C -0.4550 2.7260 0.0220 C.ar 1 UNK 0.0808 3 C1 -0.9060 1.4900 0.5300 C.ar 1 UNK 0.0106 4 C2 0.0140 0.4880 0.8790 C.ar 1 UNK 0.0009 5 C3 1.3810 0.7040 0.7290 C.ar 1 UNK 0.0001 6 C4 1.8330 1.9190 0.2300 C.ar 1 UNK 0.0015 7 C5 0.9170 2.9150 -0.1180 C.ar 1 UNK 0.0191 8 C6 -2.2880 1.2990 0.6710 C.ar 1 UNK -0.0324 9 C7 -3.1710 2.3080 0.3160 C.ar 1 UNK 0.0798 10 C8 -2.6360 3.4830 -0.1720 C.ar 1 UNK 0.1084 11 H -2.6860 0.3520 1.0620 H 1 UNK 0.0638 12 N1 -5.7400 2.0610 0.5370 N.1 1 UNK -0.1908 13 C9 -4.5890 2.1720 0.4380 C.1 1 UNK 0.1014 @BOND 1 1 10 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 13 1 14 12 13 3 @MOLECULE FDBF03516_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.3820 -1.6780 0.0070 N.ar 1 UNK -0.2119 2 C 0.2820 -0.4770 0.0360 C.ar 1 UNK 0.1490 3 C1 -0.4240 0.7380 0.0510 C.ar 1 UNK 0.0353 4 C2 -1.8150 0.7220 0.0350 C.ar 1 UNK -0.0026 5 C3 -2.4900 -0.4940 0.0050 C.ar 1 UNK -0.0100 6 C4 -1.7330 -1.6550 -0.0080 C.ar 1 UNK 0.1633 7 N1 -2.4120 -2.8990 -0.0400 N.pl3 1 UNK -0.1078 8 N2 1.6560 -0.4440 0.0500 N.pl3 1 UNK -0.2184 9 C5 2.4230 0.8030 0.0800 C.3 1 UNK 0.1371 10 H -3.5890 -0.5070 -0.0080 H 1 UNK 0.0659 @BOND 1 1 6 ar 2 1 2 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 1 10 8 9 1 @MOLECULE FDBF03516_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.3820 -1.6780 0.0070 N.ar 1 UNK -0.2113 2 C 0.2820 -0.4770 0.0360 C.ar 1 UNK 0.1487 3 C1 -0.4240 0.7380 0.0510 C.ar 1 UNK 0.0359 4 C2 -1.8150 0.7220 0.0350 C.ar 1 UNK 0.0059 5 C3 -2.4900 -0.4940 0.0050 C.ar 1 UNK 0.0377 6 C4 -1.7330 -1.6550 -0.0080 C.ar 1 UNK 0.1711 7 N1 -2.4120 -2.8990 -0.0400 N.pl3 1 UNK -0.1072 8 N2 1.6560 -0.4440 0.0500 N.pl3 1 UNK -0.2249 9 C5 2.4230 0.8030 0.0800 C.3 1 UNK 0.0883 10 H 3.5090 0.6280 0.0470 H 1 UNK 0.0558 @BOND 1 1 6 ar 2 1 2 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF03517_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.9690 -0.0930 -0.0900 F 1 UNK -0.2042 2 C 6.6480 0.1210 -0.0490 C.ar 1 UNK 0.1401 3 C1 5.9890 0.1860 1.1790 C.ar 1 UNK 0.0294 4 C2 4.6120 0.4080 1.2210 C.ar 1 UNK -0.0002 5 C3 3.8950 0.5660 0.0360 C.ar 1 UNK -0.0005 6 C4 4.5530 0.5010 -1.1920 C.ar 1 UNK -0.0002 7 C5 5.9300 0.2790 -1.2350 C.ar 1 UNK 0.0294 8 N -0.3820 -1.6780 0.0070 N.ar 1 UNK -0.2119 9 C6 0.2820 -0.4770 0.0360 C.ar 1 UNK 0.1493 10 C7 -0.4240 0.7380 0.0510 C.ar 1 UNK 0.0353 11 C8 -1.8150 0.7220 0.0350 C.ar 1 UNK -0.0026 12 C9 -2.4900 -0.4940 0.0050 C.ar 1 UNK -0.0100 13 C10 -1.7330 -1.6550 -0.0080 C.ar 1 UNK 0.1633 14 N1 -2.4120 -2.8990 -0.0400 N.pl3 1 UNK -0.1078 15 N2 1.6560 -0.4440 0.0500 N.pl3 1 UNK -0.2154 16 C11 2.4230 0.8030 0.0800 C.3 1 UNK 0.1402 17 H -3.5890 -0.5070 -0.0080 H 1 UNK 0.0659 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 16 1 8 6 7 ar 9 8 13 ar 10 8 9 ar 11 9 15 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 17 1 16 12 13 ar 17 13 14 1 18 15 16 1 @MOLECULE FDBF03518_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.9080 -0.9100 0.5020 C.3 1 UNK 0.0465 2 C1 14.5030 -0.8770 -0.9190 C.3 1 UNK 0.0069 3 C2 14.8390 -0.1550 1.4700 C.3 1 UNK 0.0069 4 S 11.1240 -0.8510 1.3720 S.2 1 UNK -0.0709 5 C3 12.5280 -0.2630 0.5160 C.ar 1 UNK 0.0871 6 N 12.2100 0.8730 -0.1440 N.ar 1 UNK -0.2510 7 C4 10.9320 1.2900 0.0260 C.ar 1 UNK 0.0434 8 C5 10.1910 0.4370 0.8470 C.ar 1 UNK 0.0471 9 H 10.5460 2.2080 -0.4420 H 1 UNK 0.0841 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 5 ar 5 4 8 ar 6 5 6 ar 7 6 7 ar 8 7 9 1 9 7 8 ar @MOLECULE FDBF03518_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2230 4.1820 -0.0800 C.ar 1 UNK 0.0471 2 C1 1.0770 4.6830 0.0180 C.ar 1 UNK 0.0434 3 N 2.0080 3.6990 0.0300 N.ar 1 UNK -0.2510 4 C2 1.5190 2.4430 -0.0580 C.ar 1 UNK 0.0875 5 S -0.2240 2.5140 -0.1570 S.2 1 UNK -0.0709 6 C3 1.9590 0.2900 1.1170 C.3 1 UNK 0.0073 7 C4 2.3820 1.1820 -0.0680 C.3 1 UNK 0.0526 8 H 1.3280 5.7520 0.0790 H 1 UNK 0.0841 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 4 7 1 8 6 7 1 @MOLECULE FDBF03518_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2230 4.1820 -0.0800 C.ar 1 UNK 0.0572 2 C1 1.0770 4.6830 0.0180 C.ar 1 UNK 0.1060 3 N 2.0080 3.6990 0.0300 N.ar 1 UNK -0.2415 4 C2 1.5190 2.4430 -0.0580 C.ar 1 UNK 0.0839 5 S -0.2240 2.5140 -0.1570 S.2 1 UNK -0.0705 6 C3 1.9590 0.2900 1.1170 C.3 1 UNK 0.0023 7 C4 2.3820 1.1820 -0.0680 C.3 1 UNK 0.0244 8 H 3.4490 1.4360 0.0150 H 1 UNK 0.0382 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF03519_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8860 1.5400 0.0490 C.3 1 UNK 0.1552 2 O 4.0640 2.2980 1.2520 O.3 1 UNK -0.2228 3 C1 6.3790 -2.0160 0.1290 C.ar 1 UNK 0.0319 4 C2 6.8120 -0.8450 0.7550 C.ar 1 UNK 0.0317 5 C3 6.0190 0.3040 0.7290 C.ar 1 UNK 0.1383 6 C4 4.7770 0.2900 0.0820 C.ar 1 UNK 0.0335 7 C5 4.3520 -0.8850 -0.5460 C.ar 1 UNK 0.0297 8 C6 5.1460 -2.0340 -0.5240 C.ar 1 UNK 0.1400 9 F 4.7260 -3.1430 -1.1250 F 1 UNK -0.2042 10 F1 6.4620 1.4090 1.3230 F 1 UNK -0.2044 11 H 4.1800 2.1580 -0.8120 H 1 UNK 0.0710 @BOND 1 1 11 1 2 1 6 1 3 1 2 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 1 @MOLECULE FDBF03519_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8860 1.5400 0.0490 C.3 1 UNK 0.1552 2 O 4.0640 2.2980 1.2520 O.3 1 UNK -0.2228 3 C1 6.3790 -2.0160 0.1290 C.ar 1 UNK 0.0319 4 C2 6.8120 -0.8450 0.7550 C.ar 1 UNK 0.0317 5 C3 6.0190 0.3040 0.7290 C.ar 1 UNK 0.1383 6 C4 4.7770 0.2900 0.0820 C.ar 1 UNK 0.0335 7 C5 4.3520 -0.8850 -0.5460 C.ar 1 UNK 0.0297 8 C6 5.1460 -2.0340 -0.5240 C.ar 1 UNK 0.1400 9 F 4.7260 -3.1430 -1.1250 F 1 UNK -0.2042 10 F1 6.4620 1.4090 1.3230 F 1 UNK -0.2044 11 H 2.8190 1.2860 -0.0340 H 1 UNK 0.0710 @BOND 1 1 11 1 2 1 6 1 3 1 2 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 7 8 ar 11 8 9 1 @MOLECULE FDBF03520_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8860 1.5400 0.0490 C.3 1 UNK 0.1295 2 O 4.0640 2.2980 1.2520 O.3 1 UNK -0.2254 3 C1 4.2990 2.4070 -1.1600 C.3 1 UNK 0.0333 4 C2 6.3790 -2.0160 0.1290 C.ar 1 UNK 0.0319 5 C3 6.8120 -0.8450 0.7550 C.ar 1 UNK 0.0317 6 C4 6.0190 0.3040 0.7290 C.ar 1 UNK 0.1382 7 C5 4.7770 0.2900 0.0820 C.ar 1 UNK 0.0311 8 C6 4.3520 -0.8850 -0.5460 C.ar 1 UNK 0.0296 9 C7 5.1460 -2.0340 -0.5240 C.ar 1 UNK 0.1400 10 F 4.7260 -3.1430 -1.1250 F 1 UNK -0.2042 11 F1 6.4620 1.4090 1.3230 F 1 UNK -0.2044 12 H 2.8190 1.2860 -0.0340 H 1 UNK 0.0686 @BOND 1 1 3 1 2 1 12 1 3 1 7 1 4 1 2 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 1 @MOLECULE FDBF03520_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8860 1.5400 0.0490 C.3 1 UNK 0.1723 2 O 4.0640 2.2980 1.2520 O.3 1 UNK -0.2186 3 C1 4.2990 2.4070 -1.1600 C.3 1 UNK 0.0113 4 C2 6.3790 -2.0160 0.1290 C.ar 1 UNK 0.0319 5 C3 6.8120 -0.8450 0.7550 C.ar 1 UNK 0.0317 6 C4 6.0190 0.3040 0.7290 C.ar 1 UNK 0.1386 7 C5 4.7770 0.2900 0.0820 C.ar 1 UNK 0.0371 8 C6 4.3520 -0.8850 -0.5460 C.ar 1 UNK 0.0300 9 C7 5.1460 -2.0340 -0.5240 C.ar 1 UNK 0.1400 10 F 4.7260 -3.1430 -1.1250 F 1 UNK -0.2042 11 F1 6.4620 1.4090 1.3230 F 1 UNK -0.2044 12 H 5.3440 2.7370 -1.0610 H 1 UNK 0.0342 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 3 12 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 1 @MOLECULE FDBF03521_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8860 1.5400 0.0490 C.3 1 UNK 0.1520 2 O 4.0640 2.2980 1.2520 O.3 1 UNK -0.2233 3 C1 7.7970 2.8610 -1.1690 C.ar 1 UNK 0.2210 4 N 7.3810 3.9240 -0.4590 N.ar 1 UNK -0.2007 5 C2 6.0420 3.9300 -0.3640 C.ar 1 UNK 0.1973 6 N1 5.6450 2.8320 -1.0330 N.ar 1 UNK -0.2275 7 N2 6.6930 2.1780 -1.5310 N.ar 1 UNK -0.1451 8 C3 4.2990 2.4070 -1.1600 C.3 1 UNK 0.1597 9 C4 6.3790 -2.0160 0.1290 C.ar 1 UNK 0.0319 10 C5 6.8120 -0.8450 0.7550 C.ar 1 UNK 0.0317 11 C6 6.0190 0.3040 0.7290 C.ar 1 UNK 0.1383 12 C7 4.7770 0.2900 0.0820 C.ar 1 UNK 0.0330 13 C8 4.3520 -0.8850 -0.5460 C.ar 1 UNK 0.0297 14 C9 5.1460 -2.0340 -0.5240 C.ar 1 UNK 0.1400 15 F 4.7260 -3.1430 -1.1250 F 1 UNK -0.2042 16 F1 6.4620 1.4090 1.3230 F 1 UNK -0.2044 17 H 2.8190 1.2860 -0.0340 H 1 UNK 0.0706 @BOND 1 1 8 1 2 1 17 1 3 1 12 1 4 1 2 1 5 3 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 8 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 16 1 16 12 13 ar 17 13 14 ar 18 14 15 1 @MOLECULE FDBF03522_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3790 -2.0160 0.1290 C.ar 1 UNK 0.0319 2 C1 6.8120 -0.8450 0.7550 C.ar 1 UNK 0.0313 3 C2 6.0190 0.3040 0.7290 C.ar 1 UNK 0.1325 4 C3 4.7770 0.2900 0.0820 C.ar 1 UNK -0.0153 5 C4 4.3520 -0.8850 -0.5460 C.ar 1 UNK 0.0235 6 C5 5.1460 -2.0340 -0.5240 C.ar 1 UNK 0.1397 7 F 4.7260 -3.1430 -1.1250 F 1 UNK -0.2042 8 F1 6.4620 1.4090 1.3230 F 1 UNK -0.2048 9 H 4.1380 1.1860 0.0580 H 1 UNK 0.0653 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 4 9 1 8 5 6 ar 9 6 7 1 @MOLECULE FDBF03525_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4488 2 C 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1455 3 C1 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0371 4 C2 3.0300 -0.2190 -0.0920 C.ar 1 UNK -0.0052 5 C3 2.8510 -1.6170 0.0510 C.ar 1 UNK -0.0449 6 C4 3.9830 -2.4300 0.2820 C.ar 1 UNK -0.0052 7 C5 5.2750 -1.9030 0.3770 C.ar 1 UNK 0.0369 8 C6 4.8760 1.6360 -0.0860 C.ar 1 UNK 0.0453 9 C7 6.2320 1.4920 0.0950 C.ar 1 UNK 0.2016 10 O1 7.1370 3.6830 -0.0730 O.2 1 UNK -0.2633 11 C8 7.2860 2.4480 0.1100 C.2 1 UNK 0.3188 12 N 8.5970 1.9910 0.3220 N.am 1 UNK -0.0810 13 H 1.8470 -2.0610 -0.0190 H 1 UNK 0.0630 @BOND 1 1 9 ar 2 1 2 ar 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 13 1 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 9 11 1 13 10 11 2 14 11 12 am @MOLECULE FDBF03527_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1060 -3.1710 -0.0300 N.3 1 UNK -0.2946 2 C -0.0510 -3.8820 0.7010 C.3 1 UNK 0.0903 3 C1 1.0660 -2.9250 1.1230 C.3 1 UNK 0.1079 4 N1 1.5730 -2.1820 -0.0370 N.pl3 1 UNK -0.3047 5 C2 0.5540 -1.5490 -0.8800 C.3 1 UNK 0.1079 6 C3 -0.5470 -2.5500 -1.2360 C.3 1 UNK 0.0903 7 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4504 8 C4 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1455 9 C5 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0389 10 C6 3.0300 -0.2190 -0.0920 C.ar 1 UNK 0.0177 11 C7 2.8510 -1.6170 0.0510 C.ar 1 UNK 0.0481 12 C8 3.9830 -2.4300 0.2820 C.ar 1 UNK 0.0176 13 C9 5.2750 -1.9030 0.3770 C.ar 1 UNK 0.0388 14 C10 4.8760 1.6360 -0.0860 C.ar 1 UNK 0.0437 15 C11 6.2320 1.4920 0.0950 C.ar 1 UNK 0.1796 16 H -1.9240 -3.8580 -0.2930 H 1 UNK 0.1233 @BOND 1 1 6 1 2 1 16 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 11 1 8 5 6 1 9 7 15 ar 10 7 8 ar 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 9 14 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 14 15 ar @MOLECULE FDBF03527_H_2 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1060 -3.1710 -0.0300 N.3 1 UNK -0.2144 2 C -0.0510 -3.8820 0.7010 C.3 1 UNK 0.1101 3 C1 1.0660 -2.9250 1.1230 C.3 1 UNK 0.1096 4 N1 1.5730 -2.1820 -0.0370 N.pl3 1 UNK -0.3045 5 C2 0.5540 -1.5490 -0.8800 C.3 1 UNK 0.1096 6 C3 -0.5470 -2.5500 -1.2360 C.3 1 UNK 0.1101 7 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4616 8 C4 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1445 9 C5 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0382 10 C6 3.0300 -0.2190 -0.0920 C.ar 1 UNK 0.0176 11 C7 2.8510 -1.6170 0.0510 C.ar 1 UNK 0.0481 12 C8 3.9830 -2.4300 0.2820 C.ar 1 UNK 0.0176 13 C9 5.2750 -1.9030 0.3770 C.ar 1 UNK 0.0387 14 C10 4.8760 1.6360 -0.0860 C.ar 1 UNK 0.0319 15 C11 6.2320 1.4920 0.0950 C.ar 1 UNK 0.1010 16 H 7.0470 2.2310 0.1060 H 1 UNK 0.1036 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 11 1 7 5 6 1 8 7 15 ar 9 7 8 ar 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 ar 18 15 16 1 @MOLECULE FDBF03527_H_3 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1930 -4.0850 -0.3800 C.3 1 UNK 0.0460 2 N -1.1060 -3.1710 -0.0300 N.3 1 UNK -0.2738 3 C1 -0.0510 -3.8820 0.7010 C.3 1 UNK 0.0936 4 C2 1.0660 -2.9250 1.1230 C.3 1 UNK 0.1081 5 N1 1.5730 -2.1820 -0.0370 N.pl3 1 UNK -0.3046 6 C3 0.5540 -1.5490 -0.8800 C.3 1 UNK 0.1081 7 C4 -0.5470 -2.5500 -1.2360 C.3 1 UNK 0.0936 8 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4504 9 C5 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1455 10 C6 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0389 11 C7 3.0300 -0.2190 -0.0920 C.ar 1 UNK 0.0177 12 C8 2.8510 -1.6170 0.0510 C.ar 1 UNK 0.0481 13 C9 3.9830 -2.4300 0.2820 C.ar 1 UNK 0.0176 14 C10 5.2750 -1.9030 0.3770 C.ar 1 UNK 0.0388 15 C11 4.8760 1.6360 -0.0860 C.ar 1 UNK 0.0437 16 C12 6.2320 1.4920 0.0950 C.ar 1 UNK 0.1796 17 H -3.0050 -3.5380 -0.8820 H 1 UNK 0.0495 @BOND 1 1 17 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 12 1 9 6 7 1 10 8 16 ar 11 8 9 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 15 16 ar @MOLECULE FDBF03527_H_4 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1930 -4.0850 -0.3800 C.3 1 UNK 0.0897 2 N -1.1060 -3.1710 -0.0300 N.3 1 UNK -0.2686 3 C1 -0.0510 -3.8820 0.7010 C.3 1 UNK 0.0938 4 C2 1.0660 -2.9250 1.1230 C.3 1 UNK 0.1081 5 N1 1.5730 -2.1820 -0.0370 N.pl3 1 UNK -0.3046 6 C3 0.5540 -1.5490 -0.8800 C.3 1 UNK 0.1081 7 C4 -0.5470 -2.5500 -1.2360 C.3 1 UNK 0.0938 8 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4616 9 C5 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1445 10 C6 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0382 11 C7 3.0300 -0.2190 -0.0920 C.ar 1 UNK 0.0176 12 C8 2.8510 -1.6170 0.0510 C.ar 1 UNK 0.0481 13 C9 3.9830 -2.4300 0.2820 C.ar 1 UNK 0.0176 14 C10 5.2750 -1.9030 0.3770 C.ar 1 UNK 0.0387 15 C11 4.8760 1.6360 -0.0860 C.ar 1 UNK 0.0319 16 C12 6.2320 1.4920 0.0950 C.ar 1 UNK 0.1010 17 H 7.0470 2.2310 0.1060 H 1 UNK 0.1036 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 12 1 8 6 7 1 9 8 16 ar 10 8 9 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 ar 19 16 17 1 @MOLECULE FDBF03527_H_5 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1930 -4.0850 -0.3800 C.3 1 UNK 0.0676 2 C1 -3.3210 -3.3260 -1.0770 C.3 1 UNK -0.0090 3 N -1.1060 -3.1710 -0.0300 N.3 1 UNK -0.2701 4 C2 -0.0510 -3.8820 0.7010 C.3 1 UNK 0.0938 5 C3 1.0660 -2.9250 1.1230 C.3 1 UNK 0.1081 6 N1 1.5730 -2.1820 -0.0370 N.pl3 1 UNK -0.3046 7 C4 0.5540 -1.5490 -0.8800 C.3 1 UNK 0.1081 8 C5 -0.5470 -2.5500 -1.2360 C.3 1 UNK 0.0938 9 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4504 10 C6 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1455 11 C7 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0389 12 C8 3.0300 -0.2190 -0.0920 C.ar 1 UNK 0.0177 13 C9 2.8510 -1.6170 0.0510 C.ar 1 UNK 0.0481 14 C10 3.9830 -2.4300 0.2820 C.ar 1 UNK 0.0176 15 C11 5.2750 -1.9030 0.3770 C.ar 1 UNK 0.0388 16 C12 4.8760 1.6360 -0.0860 C.ar 1 UNK 0.0437 17 C13 6.2320 1.4920 0.0950 C.ar 1 UNK 0.1796 18 H -3.7270 -2.5340 -0.4300 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 3 1 3 2 18 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 13 1 10 7 8 1 11 9 17 ar 12 9 10 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 11 16 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 16 17 ar @MOLECULE FDBF03527_H_6 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1930 -4.0850 -0.3800 C.3 1 UNK 0.0722 2 C1 -3.3210 -3.3260 -1.0770 C.3 1 UNK 0.0188 3 N -1.1060 -3.1710 -0.0300 N.3 1 UNK -0.2698 4 C2 -0.0510 -3.8820 0.7010 C.3 1 UNK 0.0938 5 C3 1.0660 -2.9250 1.1230 C.3 1 UNK 0.1081 6 N1 1.5730 -2.1820 -0.0370 N.pl3 1 UNK -0.3046 7 C4 0.5540 -1.5490 -0.8800 C.3 1 UNK 0.1081 8 C5 -0.5470 -2.5500 -1.2360 C.3 1 UNK 0.0938 9 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4616 10 C6 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1445 11 C7 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0382 12 C8 3.0300 -0.2190 -0.0920 C.ar 1 UNK 0.0176 13 C9 2.8510 -1.6170 0.0510 C.ar 1 UNK 0.0481 14 C10 3.9830 -2.4300 0.2820 C.ar 1 UNK 0.0176 15 C11 5.2750 -1.9030 0.3770 C.ar 1 UNK 0.0387 16 C12 4.8760 1.6360 -0.0860 C.ar 1 UNK 0.0319 17 C13 6.2320 1.4920 0.0950 C.ar 1 UNK 0.1010 18 H 7.0470 2.2310 0.1060 H 1 UNK 0.1036 @BOND 1 1 2 1 2 1 3 1 3 3 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 13 1 9 7 8 1 10 9 17 ar 11 9 10 ar 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 16 17 ar 20 17 18 1 @MOLECULE FDBF03528_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8850 -2.2250 -0.1770 C.3 1 UNK -0.0250 2 C1 -2.1930 -4.0850 -0.3800 C.3 1 UNK 0.0719 3 C2 -3.3210 -3.3260 -1.0770 C.3 1 UNK 0.0128 4 N -1.1060 -3.1710 -0.0300 N.3 1 UNK -0.2698 5 C3 -0.0510 -3.8820 0.7010 C.3 1 UNK 0.0938 6 C4 1.0660 -2.9250 1.1230 C.3 1 UNK 0.1081 7 N1 1.5730 -2.1820 -0.0370 N.pl3 1 UNK -0.3046 8 C5 0.5540 -1.5490 -0.8800 C.3 1 UNK 0.1081 9 C6 -0.5470 -2.5500 -1.2360 C.3 1 UNK 0.0938 10 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4504 11 C7 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1455 12 C8 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0389 13 C9 3.0300 -0.2190 -0.0920 C.ar 1 UNK 0.0177 14 C10 2.8510 -1.6170 0.0510 C.ar 1 UNK 0.0481 15 C11 3.9830 -2.4300 0.2820 C.ar 1 UNK 0.0176 16 C12 5.2750 -1.9030 0.3770 C.ar 1 UNK 0.0388 17 C13 4.8760 1.6360 -0.0860 C.ar 1 UNK 0.0437 18 C14 6.2320 1.4920 0.0950 C.ar 1 UNK 0.1796 19 H -4.6800 -1.6600 -0.6850 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 19 1 3 2 3 1 4 2 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 14 1 11 8 9 1 12 10 18 ar 13 10 11 ar 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 12 17 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 17 18 ar @MOLECULE FDBF03528_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8850 -2.2250 -0.1770 C.3 1 UNK 0.0015 2 C1 -2.1930 -4.0850 -0.3800 C.3 1 UNK 0.0722 3 C2 -3.3210 -3.3260 -1.0770 C.3 1 UNK 0.0173 4 N -1.1060 -3.1710 -0.0300 N.3 1 UNK -0.2698 5 C3 -0.0510 -3.8820 0.7010 C.3 1 UNK 0.0938 6 C4 1.0660 -2.9250 1.1230 C.3 1 UNK 0.1081 7 N1 1.5730 -2.1820 -0.0370 N.pl3 1 UNK -0.3046 8 C5 0.5540 -1.5490 -0.8800 C.3 1 UNK 0.1081 9 C6 -0.5470 -2.5500 -1.2360 C.3 1 UNK 0.0938 10 O 6.5560 0.1860 0.2870 O.2 1 UNK -0.4616 11 C7 5.3930 -0.5220 0.2290 C.ar 1 UNK 0.1445 12 C8 4.3200 0.3330 -0.0010 C.ar 1 UNK 0.0382 13 C9 3.0300 -0.2190 -0.0920 C.ar 1 UNK 0.0176 14 C10 2.8510 -1.6170 0.0510 C.ar 1 UNK 0.0481 15 C11 3.9830 -2.4300 0.2820 C.ar 1 UNK 0.0176 16 C12 5.2750 -1.9030 0.3770 C.ar 1 UNK 0.0387 17 C13 4.8760 1.6360 -0.0860 C.ar 1 UNK 0.0319 18 C14 6.2320 1.4920 0.0950 C.ar 1 UNK 0.1010 19 H 7.0470 2.2310 0.1060 H 1 UNK 0.1036 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 4 4 9 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 14 1 10 8 9 1 11 10 18 ar 12 10 11 ar 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 17 18 ar 21 18 19 1 @MOLECULE FDBF03530_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2820 0.1610 -0.8050 O.3 1 UNK -0.4714 2 C -5.8550 1.4060 -1.1510 C.3 1 UNK 0.2525 3 N 0.8870 0.1000 0.6150 N.3 1 UNK -0.2407 4 C1 -0.1800 0.1710 1.6040 C.3 1 UNK 0.1104 5 C2 -1.5420 0.1690 0.9620 C.ar 1 UNK -0.0049 6 C3 -2.1850 -1.0380 0.7300 C.ar 1 UNK 0.0002 7 C4 -3.4460 -1.0410 0.1340 C.ar 1 UNK 0.0366 8 C5 -4.0510 0.1650 -0.2240 C.ar 1 UNK 0.1387 9 C6 -3.3940 1.3720 0.0140 C.ar 1 UNK 0.0366 10 C7 -2.1330 1.3740 0.6100 C.ar 1 UNK 0.0002 11 H 1.3110 1.0440 0.2420 H 1 UNK 0.1417 @BOND 1 1 2 1 2 1 8 1 3 3 11 1 4 3 4 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03531_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2820 0.1610 -0.8050 O.3 1 UNK -0.4714 2 C -5.8550 1.4060 -1.1510 C.3 1 UNK 0.2525 3 N 0.8870 0.1000 0.6150 N.3 1 UNK -0.2926 4 C1 1.4490 1.3520 0.1200 C.3 1 UNK 0.0861 5 C2 -0.1800 0.1710 1.6040 C.3 1 UNK 0.0957 6 C3 -1.5420 0.1690 0.9620 C.ar 1 UNK -0.0062 7 C4 -2.1850 -1.0380 0.7300 C.ar 1 UNK 0.0002 8 C5 -3.4460 -1.0410 0.1340 C.ar 1 UNK 0.0366 9 C6 -4.0510 0.1650 -0.2240 C.ar 1 UNK 0.1387 10 C7 -3.3940 1.3720 0.0140 C.ar 1 UNK 0.0366 11 C8 -2.1330 1.3740 0.6100 C.ar 1 UNK 0.0002 12 H 1.2660 -0.8690 0.2590 H 1 UNK 0.1236 @BOND 1 1 2 1 2 1 9 1 3 3 4 1 4 3 12 1 5 3 5 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03531_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2820 0.1610 -0.8050 O.3 1 UNK -0.4714 2 C -5.8550 1.4060 -1.1510 C.3 1 UNK 0.2525 3 N 0.8870 0.1000 0.6150 N.3 1 UNK -0.2178 4 C1 1.4490 1.3520 0.1200 C.3 1 UNK 0.0634 5 C2 -0.1800 0.1710 1.6040 C.3 1 UNK 0.1146 6 C3 -1.5420 0.1690 0.9620 C.ar 1 UNK -0.0046 7 C4 -2.1850 -1.0380 0.7300 C.ar 1 UNK 0.0002 8 C5 -3.4460 -1.0410 0.1340 C.ar 1 UNK 0.0366 9 C6 -4.0510 0.1650 -0.2240 C.ar 1 UNK 0.1387 10 C7 -3.3940 1.3720 0.0140 C.ar 1 UNK 0.0366 11 C8 -2.1330 1.3740 0.6100 C.ar 1 UNK 0.0002 12 H 2.5180 1.4130 0.3710 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 9 1 3 3 4 1 4 3 5 1 5 4 12 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03533_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3210 4.1430 1.8460 C.3 1 UNK 0.0379 2 C1 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1160 3 N -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2313 4 C2 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0983 5 C3 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0787 6 N1 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3131 7 C4 0.1530 5.9580 1.9810 C.3 1 UNK 0.1316 8 C5 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0188 9 C6 3.5860 3.1480 1.3370 C.ar 1 UNK 0.0016 10 C7 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0016 11 C8 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0206 12 H -2.9770 3.2590 1.8300 H 1 UNK 0.0393 @BOND 1 1 2 1 2 1 12 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 11 ar 7 4 5 ar 8 5 8 ar 9 5 6 ar 10 6 7 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03533_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0786 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0977 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2310 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1208 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0123 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK -0.0435 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0068 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0181 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0718 12 H -3.2370 -0.4710 -0.0640 H 1 UNK 0.0631 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 11 1 10 6 7 ar 11 7 12 1 12 7 8 ar 13 8 9 ar @MOLECULE FDBF03535_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8680 3.7230 1.6630 C.ar 1 UNK 0.0978 2 N -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2351 3 C1 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0981 4 C2 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0784 5 N1 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3160 6 C3 0.1530 5.9580 1.9810 C.3 1 UNK 0.1313 7 C4 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0189 8 C5 3.5860 3.1480 1.3370 C.ar 1 UNK 0.0061 9 C6 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0566 10 C7 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0252 11 C8 4.2060 0.7160 0.9200 C.2 1 UNK 0.2649 12 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2684 13 N2 5.4710 0.9510 0.4940 N.am 1 UNK -0.1998 14 C9 6.4290 -0.1400 0.5150 C.3 1 UNK 0.1388 15 H -1.9170 4.0260 1.7950 H 1 UNK 0.1029 @BOND 1 1 2 ar 2 1 5 ar 3 1 15 1 4 2 3 ar 5 3 10 ar 6 3 4 ar 7 4 7 ar 8 4 5 ar 9 5 6 1 10 7 8 ar 11 8 9 ar 12 9 11 1 13 9 10 ar 14 11 13 am 15 11 12 2 16 13 14 1 @MOLECULE FDBF03535_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1786 2 N -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2239 3 C1 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0989 4 C2 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0790 5 N1 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3070 6 C3 0.1530 5.9580 1.9810 C.3 1 UNK 0.1320 7 C4 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0189 8 C5 3.5860 3.1480 1.3370 C.ar 1 UNK 0.0061 9 C6 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0549 10 C7 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0251 11 C8 4.2060 0.7160 0.9200 C.2 1 UNK 0.2459 12 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2701 13 N2 5.4710 0.9510 0.4940 N.am 1 UNK -0.2992 14 C9 6.4290 -0.1400 0.5150 C.3 1 UNK 0.1109 15 H 5.8100 1.9220 0.1030 H 1 UNK 0.1498 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 10 ar 5 3 4 ar 6 4 7 ar 7 4 5 ar 8 5 6 1 9 7 8 ar 10 8 9 ar 11 9 11 1 12 9 10 ar 13 11 13 am 14 11 12 2 15 13 15 1 16 13 14 1 @MOLECULE FDBF03535_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1786 2 N -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2239 3 C1 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0989 4 C2 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0790 5 N1 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3070 6 C3 0.1530 5.9580 1.9810 C.3 1 UNK 0.1320 7 C4 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0189 8 C5 3.5860 3.1480 1.3370 C.ar 1 UNK 0.0061 9 C6 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0566 10 C7 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0252 11 C8 4.2060 0.7160 0.9200 C.2 1 UNK 0.2645 12 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2684 13 N2 5.4710 0.9510 0.4940 N.am 1 UNK -0.2063 14 C9 6.4290 -0.1400 0.5150 C.3 1 UNK 0.0899 15 H 6.5380 -0.5610 -0.4950 H 1 UNK 0.0558 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 10 ar 5 3 4 ar 6 4 7 ar 7 4 5 ar 8 5 6 1 9 7 8 ar 10 8 9 ar 11 9 11 1 12 9 10 ar 13 11 13 am 14 11 12 2 15 13 14 1 16 14 15 1 @MOLECULE FDBF03536_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9080 2.2030 -0.0100 C.ar 1 UNK 0.1542 2 C1 5.1350 2.9130 -0.9330 C.ar 1 UNK 0.0362 3 C2 5.6010 4.1410 -1.4060 C.ar 1 UNK 0.0045 4 C3 6.8300 4.6260 -0.9510 C.ar 1 UNK 0.0208 5 C4 7.5690 3.8660 -0.0410 C.ar 1 UNK 0.1004 6 N 7.1020 2.6790 0.4000 N.ar 1 UNK -0.2273 7 C5 4.2060 0.7160 0.9200 C.2 1 UNK 0.2250 8 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2774 9 N1 5.4710 0.9510 0.4940 N.am 1 UNK -0.1637 10 H 3.4670 1.5180 1.0660 H 1 UNK 0.1273 @BOND 1 1 2 ar 2 1 6 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 am 9 7 10 1 10 7 8 2 @MOLECULE FDBF03536_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9080 2.2030 -0.0100 C.ar 1 UNK 0.1345 2 C1 5.1350 2.9130 -0.9330 C.ar 1 UNK 0.0345 3 C2 5.6010 4.1410 -1.4060 C.ar 1 UNK 0.0045 4 C3 6.8300 4.6260 -0.9510 C.ar 1 UNK 0.0208 5 C4 7.5690 3.8660 -0.0410 C.ar 1 UNK 0.1003 6 N 7.1020 2.6790 0.4000 N.ar 1 UNK -0.2290 7 C5 4.2060 0.7160 0.9200 C.2 1 UNK 0.3046 8 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2648 9 N1 5.4710 0.9510 0.4940 N.am 1 UNK -0.2620 10 H 6.1960 0.1250 0.5100 H 1 UNK 0.1567 @BOND 1 1 2 ar 2 1 6 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 am 9 7 8 2 10 9 10 1 @MOLECULE FDBF03536_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9080 2.2030 -0.0100 C.ar 1 UNK 0.1372 2 C1 5.1350 2.9130 -0.9330 C.ar 1 UNK 0.0347 3 C2 5.6010 4.1410 -1.4060 C.ar 1 UNK 0.0045 4 C3 6.8300 4.6260 -0.9510 C.ar 1 UNK 0.0208 5 C4 7.5690 3.8660 -0.0410 C.ar 1 UNK 0.1003 6 N 7.1020 2.6790 0.4000 N.ar 1 UNK -0.2288 7 C5 4.2060 0.7160 0.9200 C.2 1 UNK 0.2085 8 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2789 9 N1 5.4710 0.9510 0.4940 N.am 1 UNK -0.2452 10 C6 6.4290 -0.1400 0.5150 C.3 1 UNK 0.1212 11 H 3.4670 1.5180 1.0660 H 1 UNK 0.1257 @BOND 1 1 2 ar 2 1 6 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 am 9 7 11 1 10 7 8 2 11 9 10 1 @MOLECULE FDBF03536_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9080 2.2030 -0.0100 C.ar 1 UNK 0.1375 2 C1 5.1350 2.9130 -0.9330 C.ar 1 UNK 0.0347 3 C2 5.6010 4.1410 -1.4060 C.ar 1 UNK 0.0045 4 C3 6.8300 4.6260 -0.9510 C.ar 1 UNK 0.0208 5 C4 7.5690 3.8660 -0.0410 C.ar 1 UNK 0.1003 6 N 7.1020 2.6790 0.4000 N.ar 1 UNK -0.2288 7 C5 4.2060 0.7160 0.9200 C.2 1 UNK 0.3077 8 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2645 9 N1 5.4710 0.9510 0.4940 N.am 1 UNK -0.2409 10 C6 6.4290 -0.1400 0.5150 C.3 1 UNK 0.0744 11 H 6.5380 -0.5610 -0.4950 H 1 UNK 0.0543 @BOND 1 1 2 ar 2 1 6 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 am 9 7 8 2 10 9 10 1 11 10 11 1 @MOLECULE FDBF03537_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.9430 3.1060 0.0700 C.ar 1 UNK -0.0450 2 C1 -6.0970 4.2140 -0.0150 C.ar 1 UNK -0.0070 3 C2 -4.8280 4.1710 0.5670 C.ar 1 UNK 0.0155 4 C3 -4.4010 3.0200 1.2350 C.ar 1 UNK 0.0658 5 C4 -5.2400 1.9030 1.2990 C.ar 1 UNK 0.0155 6 C5 -6.5100 1.9460 0.7190 C.ar 1 UNK -0.0070 7 N -3.1860 2.9770 1.8250 N.pl3 1 UNK -0.2295 8 C6 -2.3210 4.1430 1.8460 C.3 1 UNK 0.1756 9 C7 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1424 10 N1 -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2291 11 C8 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0984 12 C9 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0787 13 N2 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3115 14 C10 0.1530 5.9580 1.9810 C.3 1 UNK 0.1317 15 C11 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0188 16 C12 3.5860 3.1480 1.3370 C.ar 1 UNK 0.0016 17 C13 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0016 18 C14 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0206 19 H -7.9490 3.1510 -0.3720 H 1 UNK 0.0630 @BOND 1 1 19 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 10 8 9 1 11 9 10 ar 12 9 13 ar 13 10 11 ar 14 11 18 ar 15 11 12 ar 16 12 15 ar 17 12 13 ar 18 13 14 1 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF03537_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.9430 3.1060 0.0700 C.ar 1 UNK 0.0001 2 C1 -6.0970 4.2140 -0.0150 C.ar 1 UNK 0.0013 3 C2 -4.8280 4.1710 0.5670 C.ar 1 UNK 0.0161 4 C3 -4.4010 3.0200 1.2350 C.ar 1 UNK 0.0658 5 C4 -5.2400 1.9030 1.2990 C.ar 1 UNK 0.0161 6 C5 -6.5100 1.9460 0.7190 C.ar 1 UNK 0.0013 7 N -3.1860 2.9770 1.8250 N.pl3 1 UNK -0.2295 8 C6 -2.3210 4.1430 1.8460 C.3 1 UNK 0.1756 9 C7 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1424 10 N1 -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2292 11 C8 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0978 12 C9 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0787 13 N2 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3115 14 C10 0.1530 5.9580 1.9810 C.3 1 UNK 0.1317 15 C11 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0181 16 C12 3.5860 3.1480 1.3370 C.ar 1 UNK -0.0068 17 C13 3.1890 1.8200 1.1210 C.ar 1 UNK -0.0435 18 C14 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0123 19 H 3.9280 1.0180 0.9750 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 1 9 8 9 1 10 9 10 ar 11 9 13 ar 12 10 11 ar 13 11 18 ar 14 11 12 ar 15 12 15 ar 16 12 13 ar 17 13 14 1 18 15 16 ar 19 16 17 ar 20 17 19 1 21 17 18 ar @MOLECULE FDBF03538_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3210 4.1430 1.8460 C.3 1 UNK 0.0379 2 C1 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1160 3 N -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2313 4 C2 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0985 5 C3 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0787 6 N1 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3131 7 C4 0.1530 5.9580 1.9810 C.3 1 UNK 0.1316 8 C5 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0189 9 C6 3.5860 3.1480 1.3370 C.ar 1 UNK 0.0061 10 C7 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0566 11 C8 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0252 12 C9 4.2060 0.7160 0.9200 C.2 1 UNK 0.2649 13 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2684 14 N2 5.4710 0.9510 0.4940 N.am 1 UNK -0.1998 15 C10 6.4290 -0.1400 0.5150 C.3 1 UNK 0.1388 16 H -2.9770 3.2590 1.8300 H 1 UNK 0.0393 @BOND 1 1 2 1 2 1 16 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 11 ar 7 4 5 ar 8 5 8 ar 9 5 6 ar 10 6 7 1 11 8 9 ar 12 9 10 ar 13 10 12 1 14 10 11 ar 15 12 14 am 16 12 13 2 17 14 15 1 @MOLECULE FDBF03538_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3210 4.1430 1.8460 C.3 1 UNK 0.0718 2 C1 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1208 3 N -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2309 4 C2 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0985 5 C3 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0787 6 N1 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3129 7 C4 0.1530 5.9580 1.9810 C.3 1 UNK 0.1316 8 C5 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0189 9 C6 3.5860 3.1480 1.3370 C.ar 1 UNK 0.0061 10 C7 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0549 11 C8 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0251 12 C9 4.2060 0.7160 0.9200 C.2 1 UNK 0.2459 13 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2701 14 N2 5.4710 0.9510 0.4940 N.am 1 UNK -0.2992 15 C10 6.4290 -0.1400 0.5150 C.3 1 UNK 0.1109 16 H 5.8100 1.9220 0.1030 H 1 UNK 0.1498 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 11 ar 6 4 5 ar 7 5 8 ar 8 5 6 ar 9 6 7 1 10 8 9 ar 11 9 10 ar 12 10 12 1 13 10 11 ar 14 12 14 am 15 12 13 2 16 14 16 1 17 14 15 1 @MOLECULE FDBF03538_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3210 4.1430 1.8460 C.3 1 UNK 0.0718 2 C1 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1208 3 N -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2309 4 C2 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0985 5 C3 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0787 6 N1 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3129 7 C4 0.1530 5.9580 1.9810 C.3 1 UNK 0.1316 8 C5 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0189 9 C6 3.5860 3.1480 1.3370 C.ar 1 UNK 0.0061 10 C7 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0566 11 C8 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0252 12 C9 4.2060 0.7160 0.9200 C.2 1 UNK 0.2645 13 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2684 14 N2 5.4710 0.9510 0.4940 N.am 1 UNK -0.2063 15 C10 6.4290 -0.1400 0.5150 C.3 1 UNK 0.0899 16 H 6.5380 -0.5610 -0.4950 H 1 UNK 0.0558 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 11 ar 6 4 5 ar 7 5 8 ar 8 5 6 ar 9 6 7 1 10 8 9 ar 11 9 10 ar 12 10 12 1 13 10 11 ar 14 12 14 am 15 12 13 2 16 14 15 1 17 15 16 1 @MOLECULE FDBF03539_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9080 2.2030 -0.0100 C.ar 1 UNK 0.1377 2 C1 5.1350 2.9130 -0.9330 C.ar 1 UNK 0.0347 3 C2 5.6010 4.1410 -1.4060 C.ar 1 UNK 0.0045 4 C3 6.8300 4.6260 -0.9510 C.ar 1 UNK 0.0208 5 C4 7.5690 3.8660 -0.0410 C.ar 1 UNK 0.1003 6 N 7.1020 2.6790 0.4000 N.ar 1 UNK -0.2288 7 C5 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.0978 8 N1 -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2351 9 C6 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0981 10 C7 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0784 11 N2 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3160 12 C8 0.1530 5.9580 1.9810 C.3 1 UNK 0.1313 13 C9 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0189 14 C10 3.5860 3.1480 1.3370 C.ar 1 UNK 0.0061 15 C11 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0555 16 C12 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0251 17 C13 4.2060 0.7160 0.9200 C.2 1 UNK 0.2539 18 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2695 19 N3 5.4710 0.9510 0.4940 N.am 1 UNK -0.2386 20 C14 6.4290 -0.1400 0.5150 C.3 1 UNK 0.1218 21 H -1.9170 4.0260 1.7950 H 1 UNK 0.1029 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 11 ar 10 7 21 1 11 8 9 ar 12 9 16 ar 13 9 10 ar 14 10 13 ar 15 10 11 ar 16 11 12 1 17 13 14 ar 18 14 15 ar 19 15 17 1 20 15 16 ar 21 17 19 am 22 17 18 2 23 19 20 1 @MOLECULE FDBF03539_H_2 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9080 2.2030 -0.0100 C.ar 1 UNK 0.1374 2 C1 5.1350 2.9130 -0.9330 C.ar 1 UNK 0.0347 3 C2 5.6010 4.1410 -1.4060 C.ar 1 UNK 0.0045 4 C3 6.8300 4.6260 -0.9510 C.ar 1 UNK 0.0208 5 C4 7.5690 3.8660 -0.0410 C.ar 1 UNK 0.1003 6 N 7.1020 2.6790 0.4000 N.ar 1 UNK -0.2288 7 C5 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1786 8 N1 -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2239 9 C6 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0989 10 C7 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0790 11 N2 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3070 12 C8 0.1530 5.9580 1.9810 C.3 1 UNK 0.1320 13 C9 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0189 14 C10 3.5860 3.1480 1.3370 C.ar 1 UNK 0.0061 15 C11 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0555 16 C12 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0251 17 C13 4.2060 0.7160 0.9200 C.2 1 UNK 0.2535 18 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2695 19 N3 5.4710 0.9510 0.4940 N.am 1 UNK -0.2447 20 C14 6.4290 -0.1400 0.5150 C.3 1 UNK 0.0743 21 H 6.5380 -0.5610 -0.4950 H 1 UNK 0.0543 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 11 ar 10 8 9 ar 11 9 16 ar 12 9 10 ar 13 10 13 ar 14 10 11 ar 15 11 12 1 16 13 14 ar 17 14 15 ar 18 15 17 1 19 15 16 ar 20 17 19 am 21 17 18 2 22 19 20 1 23 20 21 1 @MOLECULE FDBF03540_H_1 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9080 2.2030 -0.0100 C.ar 1 UNK 0.1377 2 C1 5.1350 2.9130 -0.9330 C.ar 1 UNK 0.0347 3 C2 5.6010 4.1410 -1.4060 C.ar 1 UNK 0.0045 4 C3 6.8300 4.6260 -0.9510 C.ar 1 UNK 0.0208 5 C4 7.5690 3.8660 -0.0410 C.ar 1 UNK 0.1003 6 N 7.1020 2.6790 0.4000 N.ar 1 UNK -0.2288 7 C5 -2.3210 4.1430 1.8460 C.3 1 UNK 0.0379 8 C6 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1160 9 N1 -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2313 10 C7 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0985 11 C8 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0787 12 N2 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3131 13 C9 0.1530 5.9580 1.9810 C.3 1 UNK 0.1316 14 C10 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0189 15 C11 3.5860 3.1480 1.3370 C.ar 1 UNK 0.0061 16 C12 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0555 17 C13 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0251 18 C14 4.2060 0.7160 0.9200 C.2 1 UNK 0.2539 19 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2695 20 N3 5.4710 0.9510 0.4940 N.am 1 UNK -0.2386 21 C15 6.4290 -0.1400 0.5150 C.3 1 UNK 0.1218 22 H -2.9770 3.2590 1.8300 H 1 UNK 0.0393 @BOND 1 1 2 ar 2 1 6 ar 3 1 20 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 22 1 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 10 17 ar 14 10 11 ar 15 11 14 ar 16 11 12 ar 17 12 13 1 18 14 15 ar 19 15 16 ar 20 16 18 1 21 16 17 ar 22 18 20 am 23 18 19 2 24 20 21 1 @MOLECULE FDBF03540_H_2 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9080 2.2030 -0.0100 C.ar 1 UNK 0.1374 2 C1 5.1350 2.9130 -0.9330 C.ar 1 UNK 0.0347 3 C2 5.6010 4.1410 -1.4060 C.ar 1 UNK 0.0045 4 C3 6.8300 4.6260 -0.9510 C.ar 1 UNK 0.0208 5 C4 7.5690 3.8660 -0.0410 C.ar 1 UNK 0.1003 6 N 7.1020 2.6790 0.4000 N.ar 1 UNK -0.2288 7 C5 -2.3210 4.1430 1.8460 C.3 1 UNK 0.0718 8 C6 -0.8680 3.7230 1.6630 C.ar 1 UNK 0.1208 9 N1 -0.4370 2.4700 1.4100 N.ar 1 UNK -0.2309 10 C7 0.9070 2.5040 1.3410 C.ar 1 UNK 0.0985 11 C8 1.3150 3.8170 1.5480 C.ar 1 UNK 0.0787 12 N2 0.1990 4.5420 1.7350 N.ar 1 UNK -0.3129 13 C9 0.1530 5.9580 1.9810 C.3 1 UNK 0.1316 14 C10 2.6620 4.1780 1.5440 C.ar 1 UNK 0.0189 15 C11 3.5860 3.1480 1.3370 C.ar 1 UNK 0.0061 16 C12 3.1890 1.8200 1.1210 C.ar 1 UNK 0.0555 17 C13 1.8290 1.4830 1.1140 C.ar 1 UNK 0.0251 18 C14 4.2060 0.7160 0.9200 C.2 1 UNK 0.2535 19 O 3.8380 -0.4170 1.1840 O.2 1 UNK -0.2695 20 N3 5.4710 0.9510 0.4940 N.am 1 UNK -0.2447 21 C15 6.4290 -0.1400 0.5150 C.3 1 UNK 0.0743 22 H 6.5380 -0.5610 -0.4950 H 1 UNK 0.0543 @BOND 1 1 2 ar 2 1 6 ar 3 1 20 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 ar 10 8 12 ar 11 9 10 ar 12 10 17 ar 13 10 11 ar 14 11 14 ar 15 11 12 ar 16 12 13 1 17 14 15 ar 18 15 16 ar 19 16 18 1 20 16 17 ar 21 18 20 am 22 18 19 2 23 20 21 1 24 21 22 1 @MOLECULE FDBF03542_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9180 0.5310 1.0160 O.3 1 UNK -0.3581 2 C 0.4290 -0.6520 0.3710 C.3 1 UNK 0.0960 3 C1 1.1680 -0.7780 -0.9490 C.3 1 UNK 0.0551 4 C2 2.4910 -0.1130 -0.6490 C.3 1 UNK 0.1708 5 C3 2.1080 0.9800 0.3410 C.3 1 UNK 0.1688 6 N 3.3760 -1.0750 0.0190 N.2 1 UNK -0.0969 7 N1 4.5940 -0.8730 -0.1220 N.2 1 UNK -0.1663 8 N2 5.7140 -0.6970 -0.2460 N.2 1 UNK 0.0678 9 H -0.6600 -0.5740 0.2420 H 1 UNK 0.0629 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 2 9 7 8 2 @MOLECULE FDBF03542_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9180 0.5310 1.0160 O.3 1 UNK -0.3582 2 C 0.4290 -0.6520 0.3710 C.3 1 UNK 0.1439 3 C1 1.1680 -0.7780 -0.9490 C.3 1 UNK 0.0615 4 C2 2.4910 -0.1130 -0.6490 C.3 1 UNK 0.1648 5 C3 2.1080 0.9800 0.3410 C.3 1 UNK 0.1191 6 N 3.3760 -1.0750 0.0190 N.2 1 UNK -0.0974 7 N1 4.5940 -0.8730 -0.1220 N.2 1 UNK -0.1664 8 N2 5.7140 -0.6970 -0.2460 N.2 1 UNK 0.0678 9 H 1.8770 1.9360 -0.1530 H 1 UNK 0.0649 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 5 9 1 8 6 7 2 9 7 8 2 @MOLECULE FDBF03542_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.3920 1.7060 0.6400 O.3 1 UNK -0.3589 2 C 8.2050 2.1590 -0.0240 C.3 1 UNK 0.1113 3 C1 7.9890 3.6680 0.2240 C.3 1 UNK 0.1149 4 N 7.7980 3.9180 1.6600 N.3 1 UNK -0.1307 5 C2 9.2160 4.4490 -0.2860 C.3 1 UNK 0.0237 6 C3 10.4920 3.8700 0.3530 C.3 1 UNK 0.0336 7 C4 10.5510 2.3500 0.0940 C.3 1 UNK 0.1417 8 H 7.3420 1.5840 0.3440 H 1 UNK 0.0643 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 8 1 5 3 5 1 6 3 4 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF03542_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.3920 1.7060 0.6400 O.3 1 UNK -0.3588 2 C 8.2050 2.1590 -0.0240 C.3 1 UNK 0.1605 3 C1 7.9890 3.6680 0.2240 C.3 1 UNK 0.1214 4 N 7.7980 3.9180 1.6600 N.3 1 UNK -0.1303 5 C2 9.2160 4.4490 -0.2860 C.3 1 UNK 0.0237 6 C3 10.4920 3.8700 0.3530 C.3 1 UNK 0.0268 7 C4 10.5510 2.3500 0.0940 C.3 1 UNK 0.0939 8 H 11.4560 1.9350 0.5610 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 6 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF03543_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 18.6920 10.0440 -2.8870 O.2 1 UNK -0.2728 2 C 18.9060 9.2230 -2.0110 C.2 1 UNK 0.2506 3 N 20.1390 8.9900 -1.5200 N.am 1 UNK -0.1262 4 C1 20.3940 8.1900 -0.4640 C.2 1 UNK 0.3455 5 O1 21.5460 7.9010 -0.1840 O.2 1 UNK -0.2487 6 N1 19.3780 7.7160 0.2870 N.am 1 UNK -0.1924 7 C2 18.0220 8.1840 0.0480 C.3 1 UNK 0.0844 8 C3 17.7660 8.4240 -1.4500 C.3 1 UNK 0.1047 9 H 17.2840 7.4730 0.4470 H 1 UNK 0.0549 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 am 5 4 5 2 6 4 6 am 7 6 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF03544_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4340 2.2330 -0.2130 O.3 1 UNK -0.2866 2 C 3.2720 1.5350 -0.0900 C.ar 1 UNK 0.1957 3 C1 2.8450 1.1100 1.1680 C.ar 1 UNK 0.0417 4 C2 1.6550 0.3930 1.2950 C.ar 1 UNK -0.0012 5 C3 0.9200 0.1180 0.1620 C.ar 1 UNK -0.0239 6 C4 1.3200 0.5260 -1.0940 C.ar 1 UNK -0.0012 7 C5 2.5100 1.2430 -1.2210 C.ar 1 UNK 0.0417 8 O1 -1.3480 0.5910 -1.4910 O.3 1 UNK -0.2257 9 C6 -1.5750 0.1840 -0.1390 C.3 1 UNK 0.1266 10 C7 -1.6800 1.4510 0.7250 C.3 1 UNK 0.0304 11 C8 -2.9150 2.2860 0.3840 C.3 1 UNK 0.0025 12 C9 -4.1930 1.4570 0.4600 C.3 1 UNK 0.0002 13 C10 -4.1060 0.2090 -0.4130 C.3 1 UNK 0.0025 14 C11 -2.8760 -0.6320 -0.0720 C.3 1 UNK 0.0304 15 C12 -0.3800 -0.6640 0.3000 C.3 1 UNK 0.0282 16 H -0.3110 -1.6200 -0.2390 H 1 UNK 0.0385 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 15 1 8 6 7 ar 9 8 9 1 10 9 14 1 11 9 15 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 1 @MOLECULE FDBF03545_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2840 -2.0060 -0.4570 C.3 1 UNK 0.0722 2 O 4.4340 2.2330 -0.2130 O.3 1 UNK -0.2866 3 C1 3.2720 1.5350 -0.0900 C.ar 1 UNK 0.1957 4 C2 2.8450 1.1100 1.1680 C.ar 1 UNK 0.0417 5 C3 1.6550 0.3930 1.2950 C.ar 1 UNK -0.0013 6 C4 0.9200 0.1180 0.1620 C.ar 1 UNK -0.0249 7 C5 1.3200 0.5260 -1.0940 C.ar 1 UNK -0.0013 8 C6 2.5100 1.2430 -1.2210 C.ar 1 UNK 0.0417 9 C7 -0.3800 -0.6640 0.3000 C.3 1 UNK 0.0161 10 N 0.8230 -2.8290 0.0220 N.3 1 UNK -0.2703 11 C8 0.9260 -4.0580 -0.7650 C.3 1 UNK 0.0897 12 C9 0.6520 -3.1460 1.4400 C.3 1 UNK 0.0897 13 H -1.2390 -0.0540 -0.0150 H 1 UNK 0.0375 @BOND 1 1 10 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 9 1 10 7 8 ar 11 9 13 1 12 10 11 1 13 10 12 1 @MOLECULE FDBF03546_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0430 -0.4110 -0.6720 C.3 1 UNK 0.0932 2 O 0.2040 -2.1330 0.9270 O.3 1 UNK -0.4446 3 C1 0.0030 -1.9120 -0.4070 C.2 1 UNK 0.3139 4 O1 -0.1040 -2.7830 -1.2610 O.2 1 UNK -0.2504 5 C2 0.2930 -3.5070 1.3200 C.3 1 UNK 0.2556 6 N -1.3120 1.6430 -0.3160 N.3 1 UNK -0.2192 7 C3 -1.2420 0.2180 0.0340 C.3 1 UNK 0.0793 8 C4 -2.5390 -0.5030 -0.3610 C.3 1 UNK 0.0177 9 C5 -3.7570 0.1640 0.2720 C.3 1 UNK 0.0029 10 C6 -3.7670 1.6590 -0.0300 C.3 1 UNK 0.0189 11 C7 -2.4360 2.3070 0.3450 C.3 1 UNK 0.0886 12 H 0.9050 0.0790 -0.4070 H 1 UNK 0.0442 @BOND 1 1 3 1 2 1 12 1 3 1 7 1 4 2 3 1 5 2 5 1 6 3 4 2 7 6 7 1 8 6 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF03546_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0390 0.3960 -0.6740 C.3 1 UNK 0.0932 2 O -0.1940 2.1280 0.9170 O.3 1 UNK -0.4446 3 C1 0.0040 1.8990 -0.4170 C.2 1 UNK 0.3139 4 O1 0.1160 2.7650 -1.2750 O.2 1 UNK -0.2504 5 C2 -0.2730 3.5040 1.3030 C.3 1 UNK 0.2556 6 N 2.4560 0.4800 -0.3500 N.3 1 UNK -0.2192 7 C3 1.2350 -0.2380 0.0330 C.3 1 UNK 0.0793 8 C4 1.3440 -1.7270 -0.3250 C.3 1 UNK 0.0177 9 C5 2.5800 -2.3590 0.3100 C.3 1 UNK 0.0029 10 C6 3.8280 -1.5500 -0.0280 C.3 1 UNK 0.0189 11 C7 3.6380 -0.0730 0.3110 C.3 1 UNK 0.0886 12 H -0.9130 -0.0860 -0.4050 H 1 UNK 0.0442 @BOND 1 1 3 1 2 1 12 1 3 1 7 1 4 2 3 1 5 2 5 1 6 3 4 2 7 6 7 1 8 6 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF03547_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0033 2 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4169 3 C1 1.1450 2.5510 1.3380 C.2 1 UNK 0.4230 4 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2371 5 C2 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0082 6 C3 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1446 7 C4 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0373 8 C5 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0031 9 C6 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0001 10 C7 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0016 11 H -0.1950 -1.3110 -0.0040 H 1 UNK 0.0362 @BOND 1 1 5 1 2 1 11 1 3 2 6 1 4 2 3 1 5 3 4 2 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03547_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0342 2 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4169 3 C1 1.1450 2.5510 1.3380 C.2 1 UNK 0.4230 4 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2371 5 C2 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0122 6 C3 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1449 7 C4 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0367 8 C5 -1.7900 2.9390 -1.6530 C.ar 1 UNK -0.0052 9 C6 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0452 10 C7 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0096 11 H -2.7270 1.6310 -3.1030 H 1 UNK 0.0630 @BOND 1 1 5 1 2 2 6 1 3 2 3 1 4 3 4 2 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 11 1 11 9 10 ar @MOLECULE FDBF03547_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0342 2 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4271 3 C1 1.1450 2.5510 1.3380 C.2 1 UNK 0.2995 4 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2542 5 C2 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0128 6 C3 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1441 7 C4 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0373 8 C5 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0031 9 C6 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0001 10 C7 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0012 11 H 1.6240 2.5950 2.3280 H 1 UNK 0.1516 @BOND 1 1 5 1 2 2 6 1 3 2 3 1 4 3 4 2 5 3 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03548_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9890 1.4750 -4.5090 O.3 1 UNK -0.2152 2 C -2.9200 1.6080 -3.4420 C.3 1 UNK 0.2086 3 O1 -0.1100 1.9620 1.4780 O.3 1 UNK -0.4172 4 C1 1.1450 2.5510 1.3380 C.2 1 UNK 0.4230 5 O2 1.6410 2.9660 0.2990 O.2 1 UNK -0.2371 6 C2 -1.1950 0.6170 -0.2260 C.ar 1 UNK -0.0105 7 C3 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1412 8 C4 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0367 9 C5 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0013 10 C6 -2.1820 1.6960 -2.1490 C.ar 1 UNK 0.0102 11 C7 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0071 12 H -0.9660 -0.3060 0.3270 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 10 1 3 3 7 1 4 3 4 1 5 4 5 2 6 6 11 ar 7 6 7 ar 8 6 12 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03548_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9890 1.4750 -4.5090 O.3 1 UNK -0.2152 2 C -2.9200 1.6080 -3.4420 C.3 1 UNK 0.2086 3 O1 -0.1100 1.9620 1.4780 O.3 1 UNK -0.4268 4 C1 1.1450 2.5510 1.3380 C.2 1 UNK 0.2996 5 O2 1.6410 2.9660 0.2990 O.2 1 UNK -0.2542 6 C2 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0373 7 C3 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1481 8 C4 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0373 9 C5 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0014 10 C6 -2.1820 1.6960 -2.1490 C.ar 1 UNK 0.0108 11 C7 -1.8850 0.5350 -1.4360 C.ar 1 UNK 0.0014 12 H 1.6240 2.5950 2.3280 H 1 UNK 0.1516 @BOND 1 1 2 1 2 2 10 1 3 3 7 1 4 3 4 1 5 4 5 2 6 4 12 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03549_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8070 2.6120 2.7050 C.3 1 UNK 0.0995 2 C1 2.7220 3.8280 2.7790 C.3 1 UNK 0.0117 3 C2 2.5810 1.3270 2.9870 C.3 1 UNK 0.0117 4 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4247 5 C3 1.1450 2.5510 1.3380 C.2 1 UNK 0.3209 6 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2497 7 C4 -1.1950 0.6170 -0.2260 C.ar 1 UNK -0.0103 8 C5 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1406 9 C6 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0370 10 C7 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0031 11 C8 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0004 12 C9 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0053 13 H -0.9660 -0.3060 0.3270 H 1 UNK 0.0661 @BOND 1 1 5 1 2 1 2 1 3 1 3 1 4 4 8 1 5 4 5 1 6 5 6 2 7 7 12 ar 8 7 8 ar 9 7 13 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03549_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8070 2.6120 2.7050 C.3 1 UNK 0.0995 2 C1 2.7220 3.8280 2.7790 C.3 1 UNK 0.0117 3 C2 2.5810 1.3270 2.9870 C.3 1 UNK 0.0117 4 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4241 5 C3 1.1450 2.5510 1.3380 C.2 1 UNK 0.3209 6 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2497 7 C4 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0370 8 C5 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1484 9 C6 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0370 10 C7 -1.7900 2.9390 -1.6530 C.ar 1 UNK -0.0052 11 C8 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0449 12 C9 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0052 13 H -2.7270 1.6310 -3.1030 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 2 1 3 1 3 1 4 4 8 1 5 4 5 1 6 5 6 2 7 7 12 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 13 1 13 11 12 ar @MOLECULE FDBF03550_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0031 2 C1 0.0960 -1.5950 -0.2270 C.3 1 UNK 0.0002 3 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4169 4 C2 1.1450 2.5510 1.3380 C.2 1 UNK 0.4230 5 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2371 6 C3 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0082 7 C4 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1446 8 C5 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0373 9 C6 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0031 10 C7 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0001 11 C8 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0016 12 H -1.7920 -1.1530 0.8680 H 1 UNK 0.0362 @BOND 1 1 2 1 2 1 6 1 3 1 12 1 4 3 7 1 5 3 4 1 6 4 5 2 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03550_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0249 2 C1 0.0960 -1.5950 -0.2270 C.3 1 UNK -0.0216 3 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4169 4 C2 1.1450 2.5510 1.3380 C.2 1 UNK 0.4230 5 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2371 6 C3 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0121 7 C4 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1449 8 C5 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0373 9 C6 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0031 10 C7 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0001 11 C8 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0013 12 H 1.1120 -1.1790 -0.2940 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 6 1 3 2 12 1 4 3 7 1 5 3 4 1 6 4 5 2 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03550_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0294 2 C1 0.0960 -1.5950 -0.2270 C.3 1 UNK 0.0051 3 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4169 4 C2 1.1450 2.5510 1.3380 C.2 1 UNK 0.4230 5 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2371 6 C3 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0119 7 C4 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1449 8 C5 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0367 9 C6 -1.7900 2.9390 -1.6530 C.ar 1 UNK -0.0052 10 C7 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0452 11 C8 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0096 12 H -2.7270 1.6310 -3.1030 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 6 1 3 3 7 1 4 3 4 1 5 4 5 2 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 12 1 12 10 11 ar @MOLECULE FDBF03550_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0295 2 C1 0.0960 -1.5950 -0.2270 C.3 1 UNK 0.0051 3 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4271 4 C2 1.1450 2.5510 1.3380 C.2 1 UNK 0.2995 5 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2542 6 C3 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0124 7 C4 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1441 8 C5 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0373 9 C6 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0031 10 C7 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0001 11 C8 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0013 12 H 1.6240 2.5950 2.3280 H 1 UNK 0.1516 @BOND 1 1 2 1 2 1 6 1 3 3 7 1 4 3 4 1 5 4 5 2 6 4 12 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03551_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0033 2 O -1.9890 1.4750 -4.5090 O.3 1 UNK -0.2152 3 C1 -2.9200 1.6080 -3.4420 C.3 1 UNK 0.2086 4 O1 -0.1100 1.9620 1.4780 O.3 1 UNK -0.4169 5 C2 1.1450 2.5510 1.3380 C.2 1 UNK 0.4230 6 O2 1.6410 2.9660 0.2990 O.2 1 UNK -0.2371 7 C3 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0080 8 C4 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1446 9 C5 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0370 10 C6 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0014 11 C7 -2.1820 1.6960 -2.1490 C.ar 1 UNK 0.0104 12 C8 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0033 13 H -0.1950 -1.3110 -0.0040 H 1 UNK 0.0362 @BOND 1 1 7 1 2 1 13 1 3 2 3 1 4 3 11 1 5 4 8 1 6 4 5 1 7 5 6 2 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03551_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0342 2 O -1.9890 1.4750 -4.5090 O.3 1 UNK -0.2152 3 C1 -2.9200 1.6080 -3.4420 C.3 1 UNK 0.2086 4 O1 -0.1100 1.9620 1.4780 O.3 1 UNK -0.4271 5 C2 1.1450 2.5510 1.3380 C.2 1 UNK 0.2995 6 O2 1.6410 2.9660 0.2990 O.2 1 UNK -0.2542 7 C3 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0125 8 C4 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1441 9 C5 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0370 10 C6 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0014 11 C7 -2.1820 1.6960 -2.1490 C.ar 1 UNK 0.0105 12 C8 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0030 13 H 1.6240 2.5950 2.3280 H 1 UNK 0.1516 @BOND 1 1 7 1 2 2 3 1 3 3 11 1 4 4 8 1 5 4 5 1 6 5 6 2 7 5 13 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03552_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0033 2 C1 1.8070 2.6120 2.7050 C.3 1 UNK 0.0995 3 C2 2.7220 3.8280 2.7790 C.3 1 UNK 0.0117 4 C3 2.5810 1.3270 2.9870 C.3 1 UNK 0.0117 5 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4245 6 C4 1.1450 2.5510 1.3380 C.2 1 UNK 0.3209 7 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2497 8 C5 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0082 9 C6 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1441 10 C7 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0373 11 C8 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0031 12 C9 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0001 13 C10 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0016 14 H -0.1950 -1.3110 -0.0040 H 1 UNK 0.0362 @BOND 1 1 8 1 2 1 14 1 3 2 6 1 4 2 3 1 5 2 4 1 6 5 9 1 7 5 6 1 8 6 7 2 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF03552_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8840 -0.6360 0.5240 C.3 1 UNK 0.0342 2 C1 1.8070 2.6120 2.7050 C.3 1 UNK 0.0995 3 C2 2.7220 3.8280 2.7790 C.3 1 UNK 0.0117 4 C3 2.5810 1.3270 2.9870 C.3 1 UNK 0.0117 5 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4244 6 C4 1.1450 2.5510 1.3380 C.2 1 UNK 0.3209 7 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2497 8 C5 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0122 9 C6 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1444 10 C7 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0367 11 C8 -1.7900 2.9390 -1.6530 C.ar 1 UNK -0.0052 12 C9 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0452 13 C10 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0096 14 H -2.7270 1.6310 -3.1030 H 1 UNK 0.0630 @BOND 1 1 8 1 2 2 6 1 3 2 3 1 4 2 4 1 5 5 9 1 6 5 6 1 7 6 7 2 8 8 13 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 14 1 14 12 13 ar @MOLECULE FDBF03553_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4172 2 C 1.1450 2.5510 1.3380 C.2 1 UNK 0.4230 3 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2371 4 C1 -1.1950 0.6170 -0.2260 C.ar 1 UNK -0.0103 5 C2 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1412 6 C3 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0370 7 C4 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0031 8 C5 -2.1820 1.6960 -2.1490 C.ar 1 UNK -0.0004 9 C6 -1.8850 0.5350 -1.4360 C.ar 1 UNK -0.0053 10 H -0.9660 -0.3060 0.3270 H 1 UNK 0.0661 @BOND 1 1 5 1 2 1 2 1 3 2 3 2 4 4 9 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF03553_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1100 1.9620 1.4780 O.3 1 UNK -0.4268 2 C 1.1450 2.5510 1.3380 C.2 1 UNK 0.2996 3 O1 1.6410 2.9660 0.2990 O.2 1 UNK -0.2542 4 C1 -1.1950 0.6170 -0.2260 C.ar 1 UNK 0.0376 5 C2 -0.8020 1.8600 0.2690 C.ar 1 UNK 0.1482 6 C3 -1.1000 3.0220 -0.4440 C.ar 1 UNK 0.0376 7 C4 -1.7900 2.9390 -1.6530 C.ar 1 UNK 0.0031 8 C5 -2.1820 1.6960 -2.1490 C.ar 1 UNK 0.0002 9 C6 -1.8850 0.5350 -1.4360 C.ar 1 UNK 0.0031 10 H 1.6240 2.5950 2.3280 H 1 UNK 0.1516 @BOND 1 1 5 1 2 1 2 1 3 2 3 2 4 2 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF03553_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9450 -0.6110 1.0690 O.3 1 UNK -0.4166 2 C -1.7900 -0.3970 -0.0200 C.2 1 UNK 0.4230 3 O1 -1.4640 0.0350 -1.1170 O.2 1 UNK -0.2371 4 C1 0.3850 -0.2780 0.8000 C.ar 1 UNK 0.1489 5 C2 1.2200 -1.2480 0.2920 C.ar 1 UNK 0.0370 6 C3 2.5490 -0.9150 0.0260 C.ar 1 UNK -0.0052 7 C4 3.0070 0.3780 0.2740 C.ar 1 UNK -0.0449 8 C5 2.1380 1.3400 0.7890 C.ar 1 UNK -0.0052 9 C6 0.8090 1.0080 1.0550 C.ar 1 UNK 0.0370 10 H 4.0550 0.6400 0.0640 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar @MOLECULE FDBF03554_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1050 -0.3030 -0.6540 C.3 1 UNK -0.0089 2 C1 0.6190 -0.6510 -0.6920 C.3 1 UNK 0.0185 3 C2 1.7870 -0.0210 0.0910 C.3 1 UNK 0.0692 4 N 1.5970 1.4290 0.2790 N.3 1 UNK -0.2084 5 C3 1.3600 2.1480 -0.9860 C.3 1 UNK 0.2028 6 C4 2.0500 3.4810 -0.9610 C.2 1 UNK 0.3823 7 O 1.8670 4.2330 0.0330 O.co2 1 UNK -0.2440 8 O1 2.7840 3.7790 -1.9400 O.co2 1 UNK -0.2440 9 H 3.9400 0.1680 -0.1150 H 1 UNK 0.0327 @BOND 1 1 9 1 2 1 3 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 8 ar 8 6 7 ar @MOLECULE FDBF03554_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6300 1.7070 1.3590 C.3 1 UNK 0.1842 2 C1 -0.5860 2.4870 0.9380 C.2 1 UNK 0.3806 3 O -0.6590 3.6960 1.2880 O.co2 1 UNK -0.2441 4 O1 -1.4740 1.8980 0.2640 O.co2 1 UNK -0.2441 5 C2 3.1050 -0.3030 -0.6540 C.3 1 UNK 0.0171 6 C3 0.6190 -0.6510 -0.6920 C.3 1 UNK 0.0171 7 C4 1.7870 -0.0210 0.0910 C.3 1 UNK 0.0545 8 N 1.5970 1.4290 0.2790 N.3 1 UNK -0.2891 9 H 1.4200 1.9660 -0.6650 H 1 UNK 0.1237 @BOND 1 1 8 1 2 1 2 1 3 2 4 ar 4 2 3 ar 5 5 7 1 6 6 7 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF03554_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.0545 2 N 7.6230 -3.7890 -0.9360 N.3 1 UNK -0.2891 3 C1 7.5180 -2.3540 -0.6270 C.3 1 UNK 0.1842 4 C2 6.9270 -2.1950 0.7460 C.2 1 UNK 0.3806 5 O 5.9760 -1.3820 0.8910 O.co2 1 UNK -0.2441 6 O1 7.4070 -2.8850 1.6830 O.co2 1 UNK -0.2441 7 C3 9.0870 -5.7600 -1.1840 C.3 1 UNK 0.0171 8 C4 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0171 9 H 7.0830 -4.0080 -1.8690 H 1 UNK 0.1237 @BOND 1 1 7 1 2 1 2 1 3 1 8 1 4 2 9 1 5 2 3 1 6 3 4 1 7 4 5 ar 8 4 6 ar @MOLECULE FDBF03554_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.0692 2 N 7.6230 -3.7890 -0.9360 N.3 1 UNK -0.2084 3 C1 7.5180 -2.3540 -0.6270 C.3 1 UNK 0.2028 4 C2 6.9270 -2.1950 0.7460 C.2 1 UNK 0.3823 5 O 5.9760 -1.3820 0.8910 O.co2 1 UNK -0.2440 6 O1 7.4070 -2.8850 1.6830 O.co2 1 UNK -0.2440 7 C3 9.0870 -5.7600 -1.1840 C.3 1 UNK -0.0089 8 C4 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0185 9 H 8.6740 -6.2420 -0.2850 H 1 UNK 0.0327 @BOND 1 1 7 1 2 1 2 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 5 ar 7 4 6 ar 8 7 9 1 @MOLECULE FDBF03554_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.0692 2 N 7.6230 -3.7890 -0.9360 N.3 1 UNK -0.2084 3 C1 7.5180 -2.3540 -0.6270 C.3 1 UNK 0.2028 4 C2 6.9270 -2.1950 0.7460 C.2 1 UNK 0.3823 5 O 5.9760 -1.3820 0.8910 O.co2 1 UNK -0.2440 6 O1 7.4070 -2.8850 1.6830 O.co2 1 UNK -0.2440 7 C3 9.0870 -5.7600 -1.1840 C.3 1 UNK 0.0185 8 C4 9.8360 -3.7730 0.2020 C.3 1 UNK -0.0089 9 H 10.8800 -4.1180 0.1690 H 1 UNK 0.0327 @BOND 1 1 7 1 2 1 2 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 5 ar 7 4 6 ar 8 8 9 1 @MOLECULE FDBF03554_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.0545 2 N 7.6230 -3.7890 -0.9360 N.3 1 UNK -0.2891 3 C1 9.0870 -5.7600 -1.1840 C.3 1 UNK 0.0171 4 C2 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0171 5 C3 6.9010 -4.0820 -2.1830 C.3 1 UNK 0.1842 6 C4 5.4460 -4.3040 -1.8930 C.2 1 UNK 0.3806 7 O 4.9470 -5.4150 -2.2160 O.co2 1 UNK -0.2441 8 O1 4.7930 -3.3730 -1.3480 O.co2 1 UNK -0.2441 9 H 7.5450 -2.7170 -0.7050 H 1 UNK 0.1237 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 2 5 1 5 2 9 1 6 5 6 1 7 6 7 ar 8 6 8 ar @MOLECULE FDBF03557_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8920 -0.3670 0.3290 C.3 1 UNK -0.0005 2 C1 -3.0950 2.5860 0.7610 C.3 1 UNK 0.0257 3 C2 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0310 4 C3 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0353 5 C4 0.7600 2.7870 0.0370 C.3 1 UNK 0.0000 6 C5 -0.6520 2.2000 0.1140 C.3 1 UNK 0.0003 7 C6 -1.6980 3.2040 0.6150 C.3 1 UNK 0.0047 8 H -3.8080 -1.3480 -0.1610 H 1 UNK 0.0361 @BOND 1 1 4 1 2 1 8 1 3 2 3 1 4 2 7 1 5 3 4 2 6 5 6 1 7 6 7 1 @MOLECULE FDBF03557_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8920 -0.3670 0.3290 C.3 1 UNK 0.0303 2 C1 -3.0950 2.5860 0.7610 C.3 1 UNK 0.0257 3 C2 -3.7510 2.0080 -0.4640 C.2 1 UNK -0.0307 4 C3 -4.1060 0.7310 -0.6730 C.2 1 UNK -0.0304 5 C4 0.7600 2.7870 0.0370 C.3 1 UNK -0.0264 6 C5 -0.6520 2.2000 0.1140 C.3 1 UNK -0.0042 7 C6 -1.6980 3.2040 0.6150 C.3 1 UNK 0.0043 8 H 1.5190 2.0520 -0.2700 H 1 UNK 0.0313 @BOND 1 1 4 1 2 2 3 1 3 2 7 1 4 3 4 2 5 5 8 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF03557_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6440 2.4600 -0.0470 C.3 1 UNK 0.0217 2 C1 -4.5670 3.7210 -0.9180 C.3 1 UNK 0.0047 3 C2 -3.6260 2.5060 1.1110 C.2 1 UNK -0.0310 4 C3 -4.4180 -0.1430 -0.2450 C.3 1 UNK -0.0042 5 C4 -4.4290 1.2220 -0.9480 C.3 1 UNK 0.0040 6 C5 -4.1330 -1.3150 -1.1900 C.3 1 UNK -0.0264 7 C6 -2.1480 2.5700 0.7010 C.2 1 UNK -0.0304 8 C7 -1.1390 2.5590 1.8560 C.3 1 UNK 0.0303 9 H -4.1380 -2.2970 -0.6930 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 1 3 1 3 1 4 3 7 2 5 4 6 1 6 4 5 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF03557_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5760 3.1550 0.6170 C.3 1 UNK 0.0257 2 C1 4.7870 0.0960 -0.6160 C.3 1 UNK -0.0005 3 C2 4.0160 1.3810 -0.5280 C.2 1 UNK -0.0353 4 C3 3.3470 1.8690 0.5270 C.2 1 UNK -0.0310 5 C4 0.3130 2.1100 0.0610 C.3 1 UNK 0.0003 6 C5 1.1230 2.9470 1.0550 C.3 1 UNK 0.0047 7 C6 -1.1370 1.9510 0.5230 C.3 1 UNK 0.0000 8 H 4.4580 -0.5470 -1.4460 H 1 UNK 0.0361 @BOND 1 1 4 1 2 1 6 1 3 2 8 1 4 2 3 1 5 3 4 2 6 5 7 1 7 5 6 1 @MOLECULE FDBF03557_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 19.5720 -9.6470 -0.3170 C.3 1 UNK -0.0264 2 C1 18.3630 -8.8950 0.2690 C.3 1 UNK -0.0042 3 C2 15.8600 -8.6850 0.2310 C.3 1 UNK 0.0257 4 C3 12.4370 -10.4060 -0.2560 C.3 1 UNK 0.0303 5 C4 13.7030 -9.8820 0.3550 C.2 1 UNK -0.0304 6 C5 14.5940 -9.2120 -0.3800 C.2 1 UNK -0.0307 7 C6 17.0670 -9.4260 -0.3720 C.3 1 UNK 0.0043 8 H 20.4970 -9.2680 0.1440 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 2 1 3 2 7 1 4 3 6 1 5 3 7 1 6 4 5 1 7 5 6 2 @MOLECULE FDBF03558_H_1 22 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4970 -2.0070 -1.0070 O.3 1 UNK -0.0608 2 N 6.2610 -0.6350 -1.0950 N.4 1 UNK -0.1012 3 C 5.1290 -0.3810 -0.5230 C.2 1 UNK 0.0841 4 C1 4.3140 -1.5300 0.0260 C.3 1 UNK 0.0479 5 C2 3.6060 -1.0940 1.2960 C.3 1 UNK 0.0067 6 C3 2.7190 0.1430 1.0780 C.3 1 UNK 0.0045 7 C4 1.3460 -0.1090 0.3960 C.3 1 UNK 0.0003 8 C5 0.5410 1.2350 0.3570 C.3 1 UNK 0.0000 9 C6 -0.8200 0.9760 -0.2950 C.3 1 UNK -0.0003 10 C7 -1.6610 -0.0750 0.4670 C.3 1 UNK -0.0036 11 C8 -2.9850 -0.0260 -0.3580 C.3 1 UNK -0.0224 12 C9 -3.1730 1.4920 -0.6280 C.3 1 UNK -0.0042 13 C10 -1.7840 2.1460 -0.4710 C.3 1 UNK -0.0003 14 C11 -0.8830 -1.4050 0.4650 C.3 1 UNK -0.0003 15 C12 0.5330 -1.2490 1.0510 C.3 1 UNK 0.0000 16 C13 1.3310 2.3380 -0.3730 C.3 1 UNK 0.0003 17 C14 2.7290 2.5310 0.2230 C.3 1 UNK 0.0044 18 C15 3.4400 1.2050 0.2660 C.3 1 UNK 0.0233 19 C16 4.5650 0.9890 -0.4340 C.2 1 UNK -0.0095 20 C17 -1.9490 0.3160 1.9460 C.3 1 UNK -0.0003 21 C18 -2.7410 -0.7680 2.6280 C.3 1 UNK -0.0000 22 H -3.8420 -0.4410 0.1910 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 3 1 3 3 19 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 18 1 8 6 7 1 9 7 8 1 10 7 15 1 11 8 16 1 12 8 9 1 13 9 13 1 14 9 10 1 15 10 11 1 16 10 14 1 17 10 20 1 18 11 12 1 19 11 22 1 20 12 13 1 21 14 15 1 22 16 17 1 23 17 18 1 24 18 19 1 25 20 21 1 @MOLECULE FDBF03558_H_2 22 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4970 -2.0070 -1.0070 O.3 1 UNK -0.0608 2 N 6.2610 -0.6350 -1.0950 N.4 1 UNK -0.1012 3 C 5.1290 -0.3810 -0.5230 C.2 1 UNK 0.0841 4 C1 4.3140 -1.5300 0.0260 C.3 1 UNK 0.0479 5 C2 3.6060 -1.0940 1.2960 C.3 1 UNK 0.0067 6 C3 2.7190 0.1430 1.0780 C.3 1 UNK 0.0045 7 C4 1.3460 -0.1090 0.3960 C.3 1 UNK 0.0003 8 C5 0.5410 1.2350 0.3570 C.3 1 UNK 0.0000 9 C6 -0.8200 0.9760 -0.2950 C.3 1 UNK -0.0003 10 C7 -1.6610 -0.0750 0.4670 C.3 1 UNK -0.0036 11 C8 -2.9850 -0.0260 -0.3580 C.3 1 UNK -0.0224 12 C9 -3.1730 1.4920 -0.6280 C.3 1 UNK -0.0042 13 C10 -1.7840 2.1460 -0.4710 C.3 1 UNK -0.0003 14 C11 -0.8830 -1.4050 0.4650 C.3 1 UNK -0.0003 15 C12 0.5330 -1.2490 1.0510 C.3 1 UNK 0.0000 16 C13 1.3310 2.3380 -0.3730 C.3 1 UNK 0.0003 17 C14 2.7290 2.5310 0.2230 C.3 1 UNK 0.0044 18 C15 3.4400 1.2050 0.2660 C.3 1 UNK 0.0233 19 C16 4.5650 0.9890 -0.4340 C.2 1 UNK -0.0095 20 C17 -1.9490 0.3160 1.9460 C.3 1 UNK -0.0003 21 C18 -2.7410 -0.7680 2.6280 C.3 1 UNK -0.0000 22 H -2.9210 -0.5650 -1.3150 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 3 1 3 3 19 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 18 1 8 6 7 1 9 7 8 1 10 7 15 1 11 8 16 1 12 8 9 1 13 9 13 1 14 9 10 1 15 10 11 1 16 10 14 1 17 10 20 1 18 11 22 1 19 11 12 1 20 12 13 1 21 14 15 1 22 16 17 1 23 17 18 1 24 18 19 1 25 20 21 1 @MOLECULE FDBF03558_H_3 22 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4970 -2.0070 -1.0070 O.3 1 UNK -0.0608 2 N 6.2610 -0.6350 -1.0950 N.4 1 UNK -0.1012 3 C 5.1290 -0.3810 -0.5230 C.2 1 UNK 0.0841 4 C1 4.3140 -1.5300 0.0260 C.3 1 UNK 0.0479 5 C2 3.6060 -1.0940 1.2960 C.3 1 UNK 0.0067 6 C3 2.7190 0.1430 1.0780 C.3 1 UNK 0.0045 7 C4 1.3460 -0.1090 0.3960 C.3 1 UNK 0.0003 8 C5 0.5410 1.2350 0.3570 C.3 1 UNK 0.0000 9 C6 -0.8200 0.9760 -0.2950 C.3 1 UNK 0.0006 10 C7 -1.6610 -0.0750 0.4670 C.3 1 UNK 0.0075 11 C8 -2.9850 -0.0260 -0.3580 C.3 1 UNK 0.0362 12 C9 -3.1730 1.4920 -0.6280 C.3 1 UNK 0.0081 13 C10 -1.7840 2.1460 -0.4710 C.3 1 UNK 0.0007 14 C11 -0.8830 -1.4050 0.4650 C.3 1 UNK 0.0006 15 C12 0.5330 -1.2490 1.0510 C.3 1 UNK 0.0000 16 C13 1.3310 2.3380 -0.3730 C.3 1 UNK 0.0003 17 C14 2.7290 2.5310 0.2230 C.3 1 UNK 0.0044 18 C15 3.4400 1.2050 0.2660 C.3 1 UNK 0.0233 19 C16 4.5650 0.9890 -0.4340 C.2 1 UNK -0.0095 20 C17 -2.8990 -0.7500 -1.6420 C.1 1 UNK -0.0838 21 C18 -2.8290 -1.3380 -2.6860 C.1 1 UNK -0.0145 22 H -3.8420 -0.4410 0.1910 H 1 UNK 0.0446 @BOND 1 1 2 1 2 2 3 1 3 3 19 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 18 1 8 6 7 1 9 7 8 1 10 7 15 1 11 8 16 1 12 8 9 1 13 9 13 1 14 9 10 1 15 10 11 1 16 10 14 1 17 11 20 1 18 11 12 1 19 11 22 1 20 12 13 1 21 14 15 1 22 16 17 1 23 17 18 1 24 18 19 1 25 20 21 3 @MOLECULE FDBF03558_H_4 22 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4970 -2.0070 -1.0070 O.3 1 UNK -0.0608 2 N 6.2610 -0.6350 -1.0950 N.4 1 UNK -0.1012 3 C 5.1290 -0.3810 -0.5230 C.2 1 UNK 0.0841 4 C1 4.3140 -1.5300 0.0260 C.3 1 UNK 0.0479 5 C2 3.6060 -1.0940 1.2960 C.3 1 UNK 0.0067 6 C3 2.7190 0.1430 1.0780 C.3 1 UNK 0.0045 7 C4 1.3460 -0.1090 0.3960 C.3 1 UNK 0.0003 8 C5 0.5410 1.2350 0.3570 C.3 1 UNK -0.0002 9 C6 -0.8200 0.9760 -0.2950 C.3 1 UNK -0.0027 10 C7 -1.6610 -0.0750 0.4670 C.3 1 UNK -0.0079 11 C8 -2.9850 -0.0260 -0.3580 C.3 1 UNK 0.0614 12 C9 -3.1730 1.4920 -0.6280 C.3 1 UNK 0.0127 13 C10 -1.7840 2.1460 -0.4710 C.3 1 UNK 0.0007 14 C11 -0.8830 -1.4050 0.4650 C.3 1 UNK -0.0030 15 C12 0.5330 -1.2490 1.0510 C.3 1 UNK -0.0003 16 C13 1.3310 2.3380 -0.3730 C.3 1 UNK 0.0003 17 C14 2.7290 2.5310 0.2230 C.3 1 UNK 0.0044 18 C15 3.4400 1.2050 0.2660 C.3 1 UNK 0.0233 19 C16 4.5650 0.9890 -0.4340 C.2 1 UNK -0.0095 20 C17 -2.8990 -0.7500 -1.6420 C.1 1 UNK -0.0792 21 C18 -2.8290 -1.3380 -2.6860 C.1 1 UNK -0.0142 22 H -1.8640 0.2010 1.5120 H 1 UNK 0.0328 @BOND 1 1 2 1 2 2 3 1 3 3 19 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 18 1 8 6 7 1 9 7 8 1 10 7 15 1 11 8 16 1 12 8 9 1 13 9 13 1 14 9 10 1 15 10 11 1 16 10 14 1 17 10 22 1 18 11 20 1 19 11 12 1 20 12 13 1 21 14 15 1 22 16 17 1 23 17 18 1 24 18 19 1 25 20 21 3 @MOLECULE FDBF03558_H_5 20 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4970 -2.0070 -1.0070 O.3 1 UNK -0.0608 2 N 6.2610 -0.6350 -1.0950 N.4 1 UNK -0.1012 3 C 5.1290 -0.3810 -0.5230 C.2 1 UNK 0.0841 4 C1 4.3140 -1.5300 0.0260 C.3 1 UNK 0.0479 5 C2 3.6060 -1.0940 1.2960 C.3 1 UNK 0.0067 6 C3 2.7190 0.1430 1.0780 C.3 1 UNK 0.0045 7 C4 1.3460 -0.1090 0.3960 C.3 1 UNK 0.0003 8 C5 0.5410 1.2350 0.3570 C.3 1 UNK 0.0000 9 C6 -0.8200 0.9760 -0.2950 C.3 1 UNK -0.0003 10 C7 -1.6610 -0.0750 0.4670 C.3 1 UNK -0.0039 11 C8 -2.9850 -0.0260 -0.3580 C.3 1 UNK -0.0224 12 C9 -3.1730 1.4920 -0.6280 C.3 1 UNK -0.0042 13 C10 -1.7840 2.1460 -0.4710 C.3 1 UNK -0.0003 14 C11 -0.8830 -1.4050 0.4650 C.3 1 UNK -0.0003 15 C12 0.5330 -1.2490 1.0510 C.3 1 UNK 0.0000 16 C13 1.3310 2.3380 -0.3730 C.3 1 UNK 0.0003 17 C14 2.7290 2.5310 0.2230 C.3 1 UNK 0.0044 18 C15 3.4400 1.2050 0.2660 C.3 1 UNK 0.0233 19 C16 4.5650 0.9890 -0.4340 C.2 1 UNK -0.0095 20 H -3.8420 -0.4410 0.1910 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 3 1 3 3 19 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 18 1 8 6 7 1 9 7 8 1 10 7 15 1 11 8 16 1 12 8 9 1 13 9 13 1 14 9 10 1 15 10 11 1 16 10 14 1 17 11 12 1 18 11 20 1 19 12 13 1 20 14 15 1 21 16 17 1 22 17 18 1 23 18 19 1 @MOLECULE FDBF03558_H_6 20 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4970 -2.0070 -1.0070 O.3 1 UNK -0.0608 2 N 6.2610 -0.6350 -1.0950 N.4 1 UNK -0.1012 3 C 5.1290 -0.3810 -0.5230 C.2 1 UNK 0.0841 4 C1 4.3140 -1.5300 0.0260 C.3 1 UNK 0.0479 5 C2 3.6060 -1.0940 1.2960 C.3 1 UNK 0.0067 6 C3 2.7190 0.1430 1.0780 C.3 1 UNK 0.0045 7 C4 1.3460 -0.1090 0.3960 C.3 1 UNK 0.0003 8 C5 0.5410 1.2350 0.3570 C.3 1 UNK -0.0003 9 C6 -0.8200 0.9760 -0.2950 C.3 1 UNK -0.0036 10 C7 -1.6610 -0.0750 0.4670 C.3 1 UNK -0.0191 11 C8 -2.9850 -0.0260 -0.3580 C.3 1 UNK -0.0039 12 C9 -3.1730 1.4920 -0.6280 C.3 1 UNK -0.0003 13 C10 -1.7840 2.1460 -0.4710 C.3 1 UNK -0.0003 14 C11 -0.8830 -1.4050 0.4650 C.3 1 UNK -0.0039 15 C12 0.5330 -1.2490 1.0510 C.3 1 UNK -0.0003 16 C13 1.3310 2.3380 -0.3730 C.3 1 UNK 0.0003 17 C14 2.7290 2.5310 0.2230 C.3 1 UNK 0.0044 18 C15 3.4400 1.2050 0.2660 C.3 1 UNK 0.0233 19 C16 4.5650 0.9890 -0.4340 C.2 1 UNK -0.0095 20 H -1.8640 0.2010 1.5120 H 1 UNK 0.0318 @BOND 1 1 2 1 2 2 3 1 3 3 19 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 18 1 8 6 7 1 9 7 8 1 10 7 15 1 11 8 16 1 12 8 9 1 13 9 13 1 14 9 10 1 15 10 11 1 16 10 14 1 17 10 20 1 18 11 12 1 19 12 13 1 20 14 15 1 21 16 17 1 22 17 18 1 23 18 19 1 @MOLECULE FDBF03558_H_7 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7810 -0.8390 0.2030 O.3 1 UNK -0.2235 2 C -3.6810 -0.2710 -0.4920 C.3 1 UNK 0.1482 3 C1 -2.3790 -0.2350 0.3670 C.3 1 UNK 0.0092 4 C2 -1.5680 0.8330 -0.4030 C.3 1 UNK -0.0012 5 C3 -0.2380 1.1730 0.2760 C.3 1 UNK -0.0002 6 C4 0.6270 -0.1290 0.3730 C.3 1 UNK 0.0003 7 C5 -0.1490 -1.2880 1.0400 C.3 1 UNK -0.0002 8 C6 -1.5410 -1.5260 0.4230 C.3 1 UNK -0.0015 9 C7 1.9680 0.2050 1.0820 C.3 1 UNK 0.0045 10 C8 2.6610 1.2780 0.2590 C.3 1 UNK 0.0233 11 C9 1.8900 2.5670 0.1590 C.3 1 UNK 0.0044 12 C10 0.5200 2.2920 -0.4660 C.3 1 UNK 0.0003 13 C11 3.8130 1.0950 -0.4050 C.2 1 UNK -0.0095 14 C12 4.4420 -0.2480 -0.4410 C.2 1 UNK 0.0841 15 N 5.5990 -0.4650 -0.9770 N.4 1 UNK -0.1012 16 O1 5.8960 -1.8210 -0.8430 O.3 1 UNK -0.0608 17 C13 3.6670 -1.4190 0.1200 C.3 1 UNK 0.0479 18 C14 2.9050 -0.9820 1.3580 C.3 1 UNK 0.0067 19 C15 -2.5800 1.9510 -0.6380 C.3 1 UNK 0.0024 20 C16 -3.9320 1.2280 -0.8110 C.3 1 UNK 0.0326 21 H -2.6230 0.0600 1.3980 H 1 UNK 0.0343 @BOND 1 1 2 1 2 2 20 1 3 2 3 1 4 3 4 1 5 3 8 1 6 3 21 1 7 4 19 1 8 4 5 1 9 5 12 1 10 5 6 1 11 6 7 1 12 6 9 1 13 7 8 1 14 9 10 1 15 9 18 1 16 10 13 1 17 10 11 1 18 11 12 1 19 13 14 2 20 14 15 1 21 14 17 1 22 15 16 1 23 17 18 1 24 19 20 1 @MOLECULE FDBF03558_H_8 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7810 -0.8390 0.2030 O.3 1 UNK -0.2299 2 C -3.6810 -0.2710 -0.4920 C.3 1 UNK 0.1085 3 C1 -2.3790 -0.2350 0.3670 C.3 1 UNK 0.0244 4 C2 -1.5680 0.8330 -0.4030 C.3 1 UNK 0.0021 5 C3 -0.2380 1.1730 0.2760 C.3 1 UNK 0.0001 6 C4 0.6270 -0.1290 0.3730 C.3 1 UNK 0.0003 7 C5 -0.1490 -1.2880 1.0400 C.3 1 UNK 0.0001 8 C6 -1.5410 -1.5260 0.4230 C.3 1 UNK 0.0021 9 C7 1.9680 0.2050 1.0820 C.3 1 UNK 0.0045 10 C8 2.6610 1.2780 0.2590 C.3 1 UNK 0.0233 11 C9 1.8900 2.5670 0.1590 C.3 1 UNK 0.0044 12 C10 0.5200 2.2920 -0.4660 C.3 1 UNK 0.0003 13 C11 3.8130 1.0950 -0.4050 C.2 1 UNK -0.0095 14 C12 4.4420 -0.2480 -0.4410 C.2 1 UNK 0.0841 15 N 5.5990 -0.4650 -0.9770 N.4 1 UNK -0.1012 16 O1 5.8960 -1.8210 -0.8430 O.3 1 UNK -0.0608 17 C13 3.6670 -1.4190 0.1200 C.3 1 UNK 0.0479 18 C14 2.9050 -0.9820 1.3580 C.3 1 UNK 0.0067 19 C15 -2.5800 1.9510 -0.6380 C.3 1 UNK 0.0023 20 C16 -3.9320 1.2280 -0.8110 C.3 1 UNK 0.0264 21 H -3.5670 -0.8330 -1.4310 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 21 1 3 2 20 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 19 1 8 4 5 1 9 5 12 1 10 5 6 1 11 6 7 1 12 6 9 1 13 7 8 1 14 9 10 1 15 9 18 1 16 10 13 1 17 10 11 1 18 11 12 1 19 13 14 2 20 14 15 1 21 14 17 1 22 15 16 1 23 17 18 1 24 19 20 1 @MOLECULE FDBF03559_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6550 1.2220 0.0110 C.ar 1 UNK 0.0108 2 C1 -1.0430 0.0040 0.3050 C.ar 1 UNK 0.1269 3 C2 -1.6950 -1.1940 0.0090 C.ar 1 UNK -0.0113 4 C3 -2.9580 -1.1730 -0.5820 C.ar 1 UNK -0.0054 5 C4 -3.5700 0.0460 -0.8760 C.ar 1 UNK -0.0007 6 C5 -2.9180 1.2430 -0.5800 C.ar 1 UNK -0.0013 7 C6 1.3350 -0.0350 0.0220 C.3 1 UNK 0.2524 8 C7 -0.9740 2.5140 0.3210 C.3 1 UNK 0.0253 9 C8 -1.7580 3.3610 1.3400 C.3 1 UNK 0.0048 10 C9 -0.6900 3.3460 -0.9440 C.3 1 UNK 0.0048 11 O 0.1920 -0.0170 0.8840 O.3 1 UNK -0.4724 12 H -1.2250 -2.1620 0.2370 H 1 UNK 0.0660 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 12 1 8 4 5 ar 9 5 6 ar 10 7 11 1 11 8 10 1 12 8 9 1 @MOLECULE FDBF03559_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6550 1.2220 0.0110 C.ar 1 UNK 0.0114 2 C1 -1.0430 0.0040 0.3050 C.ar 1 UNK 0.1340 3 C2 -1.6950 -1.1940 0.0090 C.ar 1 UNK 0.0366 4 C3 -2.9580 -1.1730 -0.5820 C.ar 1 UNK 0.0031 5 C4 -3.5700 0.0460 -0.8760 C.ar 1 UNK -0.0001 6 C5 -2.9180 1.2430 -0.5800 C.ar 1 UNK -0.0013 7 C6 1.3350 -0.0350 0.0220 C.3 1 UNK 0.1805 8 C7 -0.9740 2.5140 0.3210 C.3 1 UNK 0.0253 9 C8 -1.7580 3.3610 1.3400 C.3 1 UNK 0.0048 10 C9 -0.6900 3.3460 -0.9440 C.3 1 UNK 0.0048 11 O 0.1920 -0.0170 0.8840 O.3 1 UNK -0.4802 12 H 2.2840 -0.0150 0.5780 H 1 UNK 0.0811 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 12 1 10 7 11 1 11 8 10 1 12 8 9 1 @MOLECULE FDBF03560_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1700 1.3560 -0.0160 N.3 1 UNK -0.2715 2 C 2.7630 0.6010 -1.2040 C.3 1 UNK 0.0721 3 C1 1.2380 0.5750 -1.3590 C.3 1 UNK 0.0175 4 C2 0.4980 0.0360 -0.1070 C.3 1 UNK 0.0028 5 C3 1.0660 0.7670 1.1360 C.3 1 UNK 0.0175 6 C4 2.5980 0.7640 1.1970 C.3 1 UNK 0.0721 7 C5 4.6280 1.4150 0.0810 C.3 1 UNK 0.0896 8 O -3.8530 1.8090 1.3630 O.3 1 UNK -0.2866 9 C6 -3.1340 1.0690 0.4750 C.ar 1 UNK 0.1954 10 C7 -1.7540 0.9370 0.6310 C.ar 1 UNK 0.0375 11 C8 -1.0230 0.1800 -0.2800 C.ar 1 UNK -0.0232 12 C9 -1.6610 -0.4460 -1.3470 C.ar 1 UNK -0.0044 13 C10 -3.0410 -0.3150 -1.5040 C.ar 1 UNK 0.0029 14 C11 -3.7770 0.4430 -0.5930 C.ar 1 UNK 0.0420 15 H 0.7130 -1.0360 0.0110 H 1 UNK 0.0362 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 11 1 7 4 15 1 8 4 5 1 9 5 6 1 10 8 9 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03561_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1700 1.3560 -0.0160 N.3 1 UNK -0.2715 2 C 2.7630 0.6010 -1.2040 C.3 1 UNK 0.0723 3 C1 1.2380 0.5750 -1.3590 C.3 1 UNK 0.0208 4 C2 0.4980 0.0360 -0.1070 C.3 1 UNK 0.0423 5 C3 1.0660 0.7670 1.1360 C.3 1 UNK 0.0208 6 C4 2.5980 0.7640 1.1970 C.3 1 UNK 0.0723 7 C5 4.6280 1.4150 0.0810 C.3 1 UNK 0.0896 8 O 1.5270 -2.0330 -0.7360 O.2 1 UNK -0.2887 9 C6 0.7940 -1.4420 0.0560 C.2 1 UNK 0.2027 10 H -0.5900 0.1390 -0.2310 H 1 UNK 0.0395 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 10 1 7 4 9 1 8 4 5 1 9 5 6 1 10 8 9 2 @MOLECULE FDBF03561_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1700 1.3560 -0.0160 N.3 1 UNK -0.2715 2 C 2.7630 0.6010 -1.2040 C.3 1 UNK 0.0726 3 C1 1.2380 0.5750 -1.3590 C.3 1 UNK 0.0244 4 C2 0.4980 0.0360 -0.1070 C.3 1 UNK 0.0564 5 C3 1.0660 0.7670 1.1360 C.3 1 UNK 0.0244 6 C4 2.5980 0.7640 1.1970 C.3 1 UNK 0.0726 7 C5 4.6280 1.4150 0.0810 C.3 1 UNK 0.0896 8 O 1.5270 -2.0330 -0.7360 O.2 1 UNK -0.3004 9 C6 0.7940 -1.4420 0.0560 C.2 1 UNK 0.1286 10 H 0.3190 -1.9400 0.9130 H 1 UNK 0.1033 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 8 9 2 10 9 10 1 @MOLECULE FDBF03562_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1700 1.3560 -0.0160 N.3 1 UNK -0.2715 2 C 2.7630 0.6010 -1.2040 C.3 1 UNK 0.0729 3 C1 1.2380 0.5750 -1.3590 C.3 1 UNK 0.0281 4 C2 0.4980 0.0360 -0.1070 C.3 1 UNK 0.0694 5 C3 1.0660 0.7670 1.1360 C.3 1 UNK 0.0281 6 C4 2.5980 0.7640 1.1970 C.3 1 UNK 0.0729 7 C5 4.6280 1.4150 0.0810 C.3 1 UNK 0.0896 8 O 1.5270 -2.0330 -0.7360 O.2 1 UNK -0.3001 9 C6 0.7940 -1.4420 0.0560 C.2 1 UNK 0.1320 10 O1 -3.8530 1.8090 1.3630 O.3 1 UNK -0.2866 11 C7 -3.1340 1.0690 0.4750 C.ar 1 UNK 0.1954 12 C8 -1.7540 0.9370 0.6310 C.ar 1 UNK 0.0381 13 C9 -1.0230 0.1800 -0.2800 C.ar 1 UNK -0.0133 14 C10 -1.6610 -0.4460 -1.3470 C.ar 1 UNK -0.0037 15 C11 -3.0410 -0.3150 -1.5040 C.ar 1 UNK 0.0030 16 C12 -3.7770 0.4430 -0.5930 C.ar 1 UNK 0.0420 17 H 0.3190 -1.9400 0.9130 H 1 UNK 0.1036 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 13 1 7 4 9 1 8 4 5 1 9 5 6 1 10 8 9 2 11 9 17 1 12 10 11 1 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF03563_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1700 1.3560 -0.0160 N.3 1 UNK -0.2715 2 C 2.7630 0.6010 -1.2040 C.3 1 UNK 0.0722 3 C1 1.2380 0.5750 -1.3590 C.3 1 UNK 0.0203 4 C2 0.4980 0.0360 -0.1070 C.3 1 UNK 0.0354 5 C3 1.0660 0.7670 1.1360 C.3 1 UNK 0.0203 6 C4 2.5980 0.7640 1.1970 C.3 1 UNK 0.0722 7 C5 4.6280 1.4150 0.0810 C.3 1 UNK 0.0896 8 C6 0.1380 -2.1280 1.2390 C.3 1 UNK 0.0642 9 C7 -0.1750 -3.5890 0.9680 C.3 1 UNK 0.0082 10 O 1.5270 -2.0330 -0.7360 O.2 1 UNK -0.2964 11 C8 0.7940 -1.4420 0.0560 C.2 1 UNK 0.1463 12 H -0.5900 0.1390 -0.2310 H 1 UNK 0.0390 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 12 1 7 4 11 1 8 4 5 1 9 5 6 1 10 8 11 1 11 8 9 1 12 10 11 2 @MOLECULE FDBF03564_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3260 1.8520 -0.9720 O.3 1 UNK -0.5028 2 O1 5.9740 -0.1290 0.0590 O.3 1 UNK -0.2833 3 N -0.0920 -1.6990 1.2230 N.2 1 UNK -0.2743 4 C 0.7680 -2.4130 2.1400 C.3 1 UNK 0.1298 5 C1 2.0810 -2.7550 1.4450 C.3 1 UNK 0.0527 6 C2 2.6680 -1.5220 0.7980 C.ar 1 UNK -0.0157 7 C3 1.8150 -0.5410 0.2380 C.ar 1 UNK 0.0125 8 C4 0.3380 -0.7470 0.3160 C.2 1 UNK 0.0538 9 C5 -0.5210 -0.0810 -0.4770 C.3 1 UNK 0.0516 10 C6 2.4020 0.5950 -0.3430 C.ar 1 UNK 0.0408 11 C7 3.7920 0.7370 -0.3990 C.ar 1 UNK 0.1728 12 C8 4.6200 -0.2510 0.1260 C.ar 1 UNK 0.2287 13 C9 4.0610 -1.3780 0.7220 C.ar 1 UNK 0.0410 14 H 4.0620 2.8200 -0.5210 H 1 UNK 0.2923 @BOND 1 1 14 1 2 1 11 1 3 2 12 1 4 3 8 2 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 13 ar 10 7 10 ar 11 7 8 1 12 8 9 1 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03564_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3260 1.8520 -0.9720 O.3 1 UNK -0.2831 2 O1 5.9740 -0.1290 0.0590 O.3 1 UNK -0.2832 3 N -0.0920 -1.6990 1.2230 N.2 1 UNK -0.2747 4 C 0.7680 -2.4130 2.1400 C.3 1 UNK 0.1298 5 C1 2.0810 -2.7550 1.4450 C.3 1 UNK 0.0527 6 C2 2.6680 -1.5220 0.7980 C.ar 1 UNK -0.0157 7 C3 1.8150 -0.5410 0.2380 C.ar 1 UNK 0.0123 8 C4 0.3380 -0.7470 0.3160 C.2 1 UNK 0.0492 9 C5 -0.5210 -0.0810 -0.4770 C.3 1 UNK 0.0192 10 C6 2.4020 0.5950 -0.3430 C.ar 1 UNK 0.0462 11 C7 3.7920 0.7370 -0.3990 C.ar 1 UNK 0.2343 12 C8 4.6200 -0.2510 0.1260 C.ar 1 UNK 0.2339 13 C9 4.0610 -1.3780 0.7220 C.ar 1 UNK 0.0412 14 H -1.6150 -0.1890 -0.4670 H 1 UNK 0.0377 @BOND 1 1 11 1 2 2 12 1 3 3 8 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 13 ar 9 7 10 ar 10 7 8 1 11 8 9 1 12 9 14 1 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03565_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3160 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0785 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0993 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2350 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.0978 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0386 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0907 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0196 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1313 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.1280 12 H 3.0040 1.6480 -0.6470 H 1 UNK 0.1029 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar @MOLECULE FDBF03565_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3070 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0791 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.1000 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2239 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1786 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0364 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0627 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0174 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1320 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2653 12 H -4.1490 -0.9850 0.6840 H 1 UNK 0.1700 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar 13 11 12 1 @MOLECULE FDBF03565_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3070 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0791 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.1000 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2239 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1786 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0364 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0627 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0174 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1320 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2653 12 H -3.8330 -0.7400 -1.1720 H 1 UNK 0.1700 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar 13 11 12 1 @MOLECULE FDBF03567_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0786 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0977 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2310 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1203 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0123 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK -0.0435 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK -0.0068 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0181 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0640 12 C9 4.3790 0.7050 -0.2040 C.3 1 UNK 0.0084 13 H -3.2370 -0.4710 -0.0640 H 1 UNK 0.0631 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 11 1 10 6 7 ar 11 7 13 1 12 7 8 ar 13 8 9 ar 14 11 12 1 @MOLECULE FDBF03567_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0983 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2310 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1200 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0206 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0016 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0016 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0188 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0594 12 C9 4.3790 0.7050 -0.2040 C.3 1 UNK -0.0185 13 H 4.2220 -0.3080 -0.6030 H 1 UNK 0.0317 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 11 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 11 12 1 14 12 13 1 @MOLECULE FDBF03568_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0996 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1208 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0364 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0627 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0174 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2653 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0718 13 H -4.1490 -0.9850 0.6840 H 1 UNK 0.1700 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 13 1 @MOLECULE FDBF03568_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0996 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1208 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0364 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0627 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0174 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2653 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0718 13 H -3.8330 -0.7400 -1.1720 H 1 UNK 0.1700 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 13 1 @MOLECULE FDBF03568_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3131 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0997 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2312 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1160 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0387 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0907 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0196 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.1280 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0379 13 H 4.0860 1.0030 -0.3560 H 1 UNK 0.0393 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 12 13 1 @MOLECULE FDBF03569_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3160 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0785 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0992 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2350 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.0978 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0367 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0670 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0177 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1313 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2357 12 C8 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1355 13 H 3.0040 1.6480 -0.6470 H 1 UNK 0.1029 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 13 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 12 1 @MOLECULE FDBF03569_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3070 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0791 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.1000 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2239 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1786 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0349 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0463 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0159 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1320 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3312 12 C8 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1085 13 H -3.8330 -0.7400 -1.1720 H 1 UNK 0.1469 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar 13 11 13 1 14 11 12 1 @MOLECULE FDBF03569_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3070 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0791 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.1000 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2239 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1786 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0367 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0665 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0177 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1320 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2421 12 C8 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.0866 13 H -3.8250 -1.8520 1.5490 H 1 UNK 0.0557 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar 13 11 12 1 14 12 13 1 @MOLECULE FDBF03569_H_4 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3070 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0791 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.1000 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2239 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1786 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0349 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0463 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0159 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1320 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3312 12 C8 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1085 13 H -4.1490 -0.9850 0.6840 H 1 UNK 0.1469 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar 13 11 12 1 14 11 13 1 @MOLECULE FDBF03569_H_5 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3160 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0785 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0992 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2350 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.0978 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0351 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0495 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0161 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1313 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3040 12 C8 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1122 13 C9 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1122 14 H 3.0040 1.6480 -0.6470 H 1 UNK 0.1029 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 14 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 13 1 15 11 12 1 @MOLECULE FDBF03569_H_6 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3070 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0791 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.1000 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2239 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1786 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0351 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0493 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0161 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1320 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3098 12 C8 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.0648 13 C9 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1119 14 H -3.8250 -1.8520 1.5490 H 1 UNK 0.0538 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar 13 11 13 1 14 11 12 1 15 12 14 1 @MOLECULE FDBF03571_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0996 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1203 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0364 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0627 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0174 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2653 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0640 13 C9 4.3790 0.7050 -0.2040 C.3 1 UNK 0.0084 14 H -4.1490 -0.9850 0.6840 H 1 UNK 0.1700 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 14 1 15 12 13 1 @MOLECULE FDBF03571_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0996 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1203 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0364 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0627 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0174 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2653 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0640 13 C9 4.3790 0.7050 -0.2040 C.3 1 UNK 0.0084 14 H -3.8330 -0.7400 -1.1720 H 1 UNK 0.1700 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 14 1 15 12 13 1 @MOLECULE FDBF03571_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0997 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1200 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0387 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0907 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0196 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.1280 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0594 13 C9 4.3790 0.7050 -0.2040 C.3 1 UNK -0.0185 14 H 4.2220 -0.3080 -0.6030 H 1 UNK 0.0317 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 12 13 1 15 13 14 1 @MOLECULE FDBF03573_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0995 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1208 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0349 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0463 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0159 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3312 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0718 13 C9 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1085 14 H -3.8330 -0.7400 -1.1720 H 1 UNK 0.1469 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 14 1 15 11 13 1 @MOLECULE FDBF03573_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3131 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0996 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2312 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1160 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0367 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0670 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0177 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2357 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0379 13 C9 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1355 14 H 4.0860 1.0030 -0.3560 H 1 UNK 0.0393 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 13 1 15 12 14 1 @MOLECULE FDBF03573_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0996 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1208 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0367 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0665 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0177 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2421 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0718 13 C9 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.0866 14 H -3.8250 -1.8520 1.5490 H 1 UNK 0.0557 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 13 1 15 13 14 1 @MOLECULE FDBF03573_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0995 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1208 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0349 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0463 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0159 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3312 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0718 13 C9 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1085 14 H -4.1490 -0.9850 0.6840 H 1 UNK 0.1469 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 13 1 15 11 14 1 @MOLECULE FDBF03573_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3131 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0995 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2312 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1160 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0351 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0495 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0161 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3040 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0379 13 C9 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1122 14 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1122 15 H 4.0860 1.0030 -0.3560 H 1 UNK 0.0393 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 14 1 15 11 13 1 16 12 15 1 @MOLECULE FDBF03573_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0995 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1208 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0351 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0493 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0161 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3098 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0718 13 C9 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.0648 14 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1119 15 H -3.8250 -1.8520 1.5490 H 1 UNK 0.0538 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 14 1 15 11 13 1 16 13 15 1 @MOLECULE FDBF03576_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.3140 1.5760 -1.3710 Cl 1 UNK -0.1118 2 C -4.0950 0.5670 -2.1900 C.3 1 UNK 0.1181 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3160 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0785 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0992 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2350 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.0978 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0367 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0669 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0177 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.1313 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2362 14 C9 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1297 15 H 3.0040 1.6480 -0.6470 H 1 UNK 0.1029 @BOND 1 1 2 1 2 2 14 1 3 3 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 4 11 ar 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 7 15 1 12 8 9 ar 13 9 13 1 14 9 10 ar 15 10 11 ar 16 13 14 1 @MOLECULE FDBF03576_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.3140 1.5760 -1.3710 Cl 1 UNK -0.1118 2 C -4.0950 0.5670 -2.1900 C.3 1 UNK 0.1160 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3070 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0791 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.1000 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2239 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1786 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0349 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0463 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0159 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.1320 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3316 14 C9 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1048 15 H -4.1490 -0.9850 0.6840 H 1 UNK 0.1468 @BOND 1 1 2 1 2 2 14 1 3 3 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 4 11 ar 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 8 9 ar 12 9 13 1 13 9 10 ar 14 10 11 ar 15 13 14 1 16 13 15 1 @MOLECULE FDBF03576_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.1370 -3.5460 0.8020 Cl 1 UNK -0.1118 2 C -3.6230 -2.1390 1.7810 C.3 1 UNK 0.1160 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3070 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0791 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.1000 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2239 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1786 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0349 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0463 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0159 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.1320 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3316 14 C9 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1048 15 H -3.8330 -0.7400 -1.1720 H 1 UNK 0.1468 @BOND 1 1 2 1 2 2 14 1 3 3 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 4 11 ar 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 8 9 ar 12 9 13 1 13 9 10 ar 14 10 11 ar 15 13 15 1 16 13 14 1 @MOLECULE FDBF03576_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.1370 -3.5460 0.8020 Cl 1 UNK -0.1118 2 C -3.6230 -2.1390 1.7810 C.3 1 UNK 0.1162 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3160 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0785 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0992 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2350 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.0978 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0351 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0495 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0161 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.1313 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3044 14 C9 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1083 15 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1122 16 H 3.0040 1.6480 -0.6470 H 1 UNK 0.1029 @BOND 1 1 2 1 2 2 14 1 3 3 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 4 11 ar 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 7 16 1 12 8 9 ar 13 9 13 1 14 9 10 ar 15 10 11 ar 16 13 15 1 17 13 14 1 @MOLECULE FDBF03576_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.1370 -3.5460 0.8020 Cl 1 UNK -0.1118 2 C -3.6230 -2.1390 1.7810 C.3 1 UNK 0.1162 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3070 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0791 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.1000 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2239 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1786 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0351 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0492 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0161 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.1320 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3102 14 C9 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1080 15 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.0648 16 H -4.0510 0.1950 -2.0000 H 1 UNK 0.0538 @BOND 1 1 2 1 2 2 14 1 3 3 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 4 11 ar 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 8 9 ar 12 9 13 1 13 9 10 ar 14 10 11 ar 15 13 15 1 16 13 14 1 17 15 16 1 @MOLECULE FDBF03577_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0995 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1203 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0349 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0463 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0159 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3312 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0640 13 C9 4.3790 0.7050 -0.2040 C.3 1 UNK 0.0084 14 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1085 15 H -4.1490 -0.9850 0.6840 H 1 UNK 0.1469 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 14 1 15 11 15 1 16 12 13 1 @MOLECULE FDBF03577_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0996 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1200 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0367 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0670 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0177 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2357 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0594 13 C9 4.3790 0.7050 -0.2040 C.3 1 UNK -0.0185 14 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1355 15 H 4.2220 -0.3080 -0.6030 H 1 UNK 0.0317 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 14 1 15 12 13 1 16 13 15 1 @MOLECULE FDBF03577_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0996 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1203 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0367 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0665 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0177 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2421 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0640 13 C9 4.3790 0.7050 -0.2040 C.3 1 UNK 0.0084 14 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.0866 15 H -4.0510 0.1950 -2.0000 H 1 UNK 0.0557 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 14 1 15 12 13 1 16 14 15 1 @MOLECULE FDBF03577_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0995 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1203 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0349 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0463 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0159 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3312 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0640 13 C9 4.3790 0.7050 -0.2040 C.3 1 UNK 0.0084 14 C10 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1085 15 H -3.8330 -0.7400 -1.1720 H 1 UNK 0.1469 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 15 1 15 11 14 1 16 12 13 1 @MOLECULE FDBF03577_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0995 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1200 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0351 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0495 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0161 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3040 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0594 13 C9 4.3790 0.7050 -0.2040 C.3 1 UNK -0.0185 14 C10 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1122 15 C11 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1122 16 H 4.2220 -0.3080 -0.6030 H 1 UNK 0.0317 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 15 1 15 11 14 1 16 12 13 1 17 13 16 1 @MOLECULE FDBF03577_H_6 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 2 C 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 3 C1 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0995 4 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 5 C2 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1203 6 C3 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0351 7 C4 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0493 8 C5 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0161 9 C6 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 10 C7 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 11 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3098 12 C8 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0640 13 C9 4.3790 0.7050 -0.2040 C.3 1 UNK 0.0084 14 C10 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.0648 15 C11 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1119 16 H -3.8250 -1.8520 1.5490 H 1 UNK 0.0538 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 5 12 1 10 6 7 ar 11 7 11 1 12 7 8 ar 13 8 9 ar 14 11 15 1 15 11 14 1 16 12 13 1 17 14 16 1 @MOLECULE FDBF03578_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.3140 1.5760 -1.3710 Cl 1 UNK -0.1118 2 C -4.0950 0.5670 -2.1900 C.3 1 UNK 0.1160 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0995 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1208 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0349 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0463 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0159 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3316 14 C9 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0718 15 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1048 16 H -4.1490 -0.9850 0.6840 H 1 UNK 0.1468 @BOND 1 1 2 1 2 2 15 1 3 3 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 4 11 ar 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 7 14 1 12 8 9 ar 13 9 13 1 14 9 10 ar 15 10 11 ar 16 13 15 1 17 13 16 1 @MOLECULE FDBF03578_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.3140 1.5760 -1.3710 Cl 1 UNK -0.1118 2 C -4.0950 0.5670 -2.1900 C.3 1 UNK 0.1181 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3131 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0996 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2312 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1160 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0367 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0669 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0177 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0201 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.2362 14 C9 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0379 15 C10 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1297 16 H 4.0860 1.0030 -0.3560 H 1 UNK 0.0393 @BOND 1 1 2 1 2 2 15 1 3 3 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 4 11 ar 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 7 14 1 12 8 9 ar 13 9 13 1 14 9 10 ar 15 10 11 ar 16 13 15 1 17 14 16 1 @MOLECULE FDBF03578_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.1370 -3.5460 0.8020 Cl 1 UNK -0.1118 2 C -3.6230 -2.1390 1.7810 C.3 1 UNK 0.1160 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0995 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1208 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0349 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0463 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0159 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3316 14 C9 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0718 15 C10 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1048 16 H -3.8330 -0.7400 -1.1720 H 1 UNK 0.1468 @BOND 1 1 2 1 2 2 15 1 3 3 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 4 11 ar 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 7 14 1 12 8 9 ar 13 9 13 1 14 9 10 ar 15 10 11 ar 16 13 16 1 17 13 15 1 @MOLECULE FDBF03578_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.1370 -3.5460 0.8020 Cl 1 UNK -0.1118 2 C -3.6230 -2.1390 1.7810 C.3 1 UNK 0.1162 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3131 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0995 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2312 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1160 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0351 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0495 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0161 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3044 14 C9 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0379 15 C10 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1083 16 C11 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.1122 17 H 4.0860 1.0030 -0.3560 H 1 UNK 0.0393 @BOND 1 1 2 1 2 2 15 1 3 3 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 4 11 ar 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 7 14 1 12 8 9 ar 13 9 13 1 14 9 10 ar 15 10 11 ar 16 13 16 1 17 13 15 1 18 14 17 1 @MOLECULE FDBF03578_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.1370 -3.5460 0.8020 Cl 1 UNK -0.1118 2 C -3.6230 -2.1390 1.7810 C.3 1 UNK 0.1162 3 N 1.3640 1.7920 0.7560 N.ar 1 UNK -0.3129 4 C1 0.0860 1.2940 0.7620 C.ar 1 UNK 0.0787 5 C2 -0.0160 0.5860 -0.4320 C.ar 1 UNK 0.0995 6 N1 1.1620 0.6500 -1.1400 N.ar 1 UNK -0.2309 7 C3 1.9660 1.3800 -0.4000 C.ar 1 UNK 0.1208 8 C4 -1.2230 -0.0620 -0.7430 C.ar 1 UNK 0.0351 9 C5 -2.2850 0.0310 0.1650 C.ar 1 UNK 0.0492 10 C6 -2.1530 0.7500 1.3550 C.ar 1 UNK 0.0161 11 C7 -0.9590 1.4010 1.6810 C.ar 1 UNK 0.0200 12 C8 1.9630 2.6060 1.7890 C.3 1 UNK 0.1316 13 N2 -3.5080 -0.6140 -0.1290 N.pl3 1 UNK -0.3102 14 C9 3.3600 1.7400 -0.7320 C.3 1 UNK 0.0718 15 C10 -4.3520 -1.1020 0.9410 C.3 1 UNK 0.1080 16 C11 -3.9360 -0.7790 -1.5020 C.3 1 UNK 0.0648 17 H -4.0510 0.1950 -2.0000 H 1 UNK 0.0538 @BOND 1 1 2 1 2 2 15 1 3 3 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 4 11 ar 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 7 14 1 12 8 9 ar 13 9 13 1 14 9 10 ar 15 10 11 ar 16 13 16 1 17 13 15 1 18 16 17 1 @MOLECULE FDBF03581_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5000 -3.9920 0.1110 C.3 1 UNK 0.0254 2 C1 1.8070 -3.5600 -0.5360 C.3 1 UNK 0.0050 3 C2 -0.7330 -1.9590 0.9050 C.2 1 UNK -0.0574 4 C3 0.0570 -3.0130 1.1570 C.2 1 UNK -0.0350 5 H -1.1280 -1.7150 -0.0920 H 1 UNK 0.0621 @BOND 1 1 2 1 2 1 4 1 3 3 5 1 4 3 4 2 @MOLECULE FDBF03581_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3700 1.0140 0.2900 C.3 1 UNK -0.0003 2 C1 3.6800 2.5130 0.2830 C.3 1 UNK 0.0001 3 C2 4.5040 0.2490 -0.3500 C.2 1 UNK -0.0307 4 C3 5.2430 -0.6670 0.2940 C.2 1 UNK -0.0052 5 H 2.4250 0.8070 -0.2340 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 3 4 2 @MOLECULE FDBF03581_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0574 2 C1 -1.1390 2.5590 1.8560 C.2 1 UNK -0.0354 3 C2 0.3450 2.5410 1.4460 C.3 1 UNK 0.0214 4 C3 1.2830 2.4710 2.6510 C.3 1 UNK 0.0047 5 C4 0.6670 3.7840 0.6130 C.3 1 UNK 0.0047 6 H -3.2070 2.5240 0.9950 H 1 UNK 0.0621 @BOND 1 1 6 1 2 1 2 2 3 2 3 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF03581_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4340 -0.5220 -0.1290 C.2 1 UNK -0.0672 2 C1 0.4340 0.5210 -0.1290 C.2 1 UNK -0.0135 3 C2 -0.0170 -1.9790 -0.1820 C.3 1 UNK 0.0179 4 C3 0.1890 -2.5720 1.2060 C.3 1 UNK 0.0044 5 H -1.5240 -0.3700 -0.1290 H 1 UNK 0.0585 @BOND 1 1 3 1 2 1 2 2 3 1 5 1 4 3 4 1 @MOLECULE FDBF03581_H_5 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0810 3.3800 -0.2310 C.3 1 UNK -0.0217 2 C1 1.7930 1.7710 2.3780 C.2 1 UNK -0.0049 3 C2 0.7300 2.4960 2.0000 C.2 1 UNK -0.0265 4 C3 -0.0730 2.2120 0.7640 C.3 1 UNK 0.0215 5 H -0.6270 3.1800 -1.1650 H 1 UNK 0.0316 @BOND 1 1 5 1 2 1 4 1 3 2 3 2 4 3 4 1 @MOLECULE FDBF03581_H_6 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7870 0.0960 -0.6160 C.3 1 UNK 0.0215 2 C1 4.0160 1.3810 -0.5280 C.2 1 UNK -0.0265 3 C2 3.3470 1.8690 0.5270 C.2 1 UNK -0.0049 4 C3 4.3290 -0.8010 -1.7730 C.3 1 UNK -0.0217 5 H 3.2860 -1.1480 -1.7190 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 4 5 1 @MOLECULE FDBF03581_H_7 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3230 -2.8300 0.2560 C.2 1 UNK -0.0307 2 C1 -1.0420 -1.6930 0.9090 C.2 1 UNK -0.0052 3 C2 -2.8050 -4.0190 -1.3540 C.3 1 UNK 0.0001 4 C3 -2.7230 -3.3540 0.0360 C.3 1 UNK -0.0003 5 H -3.5030 -2.5810 0.1090 H 1 UNK 0.0361 @BOND 1 1 4 1 2 1 2 2 3 3 4 1 4 4 5 1 @MOLECULE FDBF03582_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1880 2.8330 -1.6630 O.3 1 UNK -0.4682 2 C -0.5190 2.4570 -2.8430 C.3 1 UNK 0.2526 3 O1 1.4470 3.4840 0.7290 O.3 1 UNK -0.2833 4 C1 0.3000 2.7490 0.7280 C.ar 1 UNK 0.2293 5 C2 -0.3320 2.4220 -0.4720 C.ar 1 UNK 0.1770 6 C3 -1.5050 1.6680 -0.4600 C.ar 1 UNK 0.0356 7 C4 -2.0470 1.2410 0.7530 C.ar 1 UNK -0.0232 8 C5 -1.4150 1.5680 1.9530 C.ar 1 UNK -0.0011 9 C6 -0.2410 2.3220 1.9400 C.ar 1 UNK 0.0449 10 C7 -3.3110 0.4300 0.7660 C.3 1 UNK 0.0003 11 H -3.1070 -0.6490 0.7140 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 5 1 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF03583_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6680 -3.1600 -0.2970 C.3 1 UNK 0.0609 2 O 1.4470 3.4840 0.7290 O.3 1 UNK -0.2866 3 C1 0.3000 2.7490 0.7280 C.ar 1 UNK 0.1957 4 C2 -0.3320 2.4220 -0.4720 C.ar 1 UNK 0.0418 5 C3 -1.5050 1.6680 -0.4600 C.ar 1 UNK 0.0007 6 C4 -2.0470 1.2410 0.7530 C.ar 1 UNK -0.0004 7 C5 -1.4150 1.5680 1.9530 C.ar 1 UNK 0.0007 8 C6 -0.2410 2.3220 1.9400 C.ar 1 UNK 0.0418 9 O1 -3.0720 -1.1980 -1.6180 O.2 1 UNK -0.2737 10 C7 -2.9470 -1.6830 -0.4950 C.2 1 UNK 0.2374 11 N -3.0430 -0.9880 0.6980 N.am 1 UNK -0.2008 12 C8 -3.3110 0.4300 0.7660 C.3 1 UNK 0.1415 13 H -1.7240 -3.3420 0.2380 H 1 UNK 0.0410 @BOND 1 1 10 1 2 1 13 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 12 1 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am 13 11 12 1 @MOLECULE FDBF03583_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6680 -3.1600 -0.2970 C.3 1 UNK 0.0964 2 O 1.4470 3.4840 0.7290 O.3 1 UNK -0.2872 3 C1 0.3000 2.7490 0.7280 C.ar 1 UNK 0.1879 4 C2 -0.3320 2.4220 -0.4720 C.ar 1 UNK -0.0062 5 C3 -1.5050 1.6680 -0.4600 C.ar 1 UNK -0.0077 6 C4 -2.0470 1.2410 0.7530 C.ar 1 UNK -0.0010 7 C5 -1.4150 1.5680 1.9530 C.ar 1 UNK 0.0007 8 C6 -0.2410 2.3220 1.9400 C.ar 1 UNK 0.0411 9 O1 -3.0720 -1.1980 -1.6180 O.2 1 UNK -0.2733 10 C7 -2.9470 -1.6830 -0.4950 C.2 1 UNK 0.2422 11 N -3.0430 -0.9880 0.6980 N.am 1 UNK -0.2005 12 C8 -3.3110 0.4300 0.7660 C.3 1 UNK 0.1415 13 H 0.0880 2.7540 -1.4330 H 1 UNK 0.0662 @BOND 1 1 10 1 2 2 3 1 3 3 4 ar 4 3 8 ar 5 4 13 1 6 4 5 ar 7 5 6 ar 8 6 12 1 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am 13 11 12 1 @MOLECULE FDBF03583_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2540 3.2780 0.4930 C.3 1 UNK 0.0609 2 O 4.8760 -2.0680 1.2830 O.3 1 UNK -0.2866 3 C1 4.1480 -1.0910 0.6730 C.ar 1 UNK 0.1957 4 C2 2.9620 -1.4010 0.0080 C.ar 1 UNK 0.0418 5 C3 2.2260 -0.3920 -0.6120 C.ar 1 UNK 0.0007 6 C4 2.6760 0.9280 -0.5680 C.ar 1 UNK -0.0004 7 C5 3.8630 1.2380 0.0970 C.ar 1 UNK 0.0007 8 C6 4.5980 0.2280 0.7180 C.ar 1 UNK 0.0418 9 O1 -0.9910 2.0930 -1.5770 O.2 1 UNK -0.2737 10 C7 -0.4490 2.5910 -0.5930 C.2 1 UNK 0.2374 11 N 0.9130 2.6030 -0.3430 N.am 1 UNK -0.2008 12 C8 1.8850 2.0150 -1.2360 C.3 1 UNK 0.1415 13 H -2.2610 2.8520 0.6050 H 1 UNK 0.0410 @BOND 1 1 10 1 2 1 13 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 12 1 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am 13 11 12 1 @MOLECULE FDBF03585_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1880 2.8330 -1.6630 O.3 1 UNK -0.4682 2 C -0.5190 2.4570 -2.8430 C.3 1 UNK 0.2526 3 O1 1.4470 3.4840 0.7290 O.3 1 UNK -0.2833 4 C1 0.3000 2.7490 0.7280 C.ar 1 UNK 0.2293 5 C2 -0.3320 2.4220 -0.4720 C.ar 1 UNK 0.1771 6 C3 -1.5050 1.6680 -0.4600 C.ar 1 UNK 0.0377 7 C4 -2.0470 1.2410 0.7530 C.ar 1 UNK 0.0026 8 C5 -1.4150 1.5680 1.9530 C.ar 1 UNK 0.0009 9 C6 -0.2410 2.3220 1.9400 C.ar 1 UNK 0.0449 10 O2 -3.0720 -1.1980 -1.6180 O.2 1 UNK -0.2777 11 C7 -2.9470 -1.6830 -0.4950 C.2 1 UNK 0.2198 12 N -3.0430 -0.9880 0.6980 N.am 1 UNK -0.2039 13 C8 -3.3110 0.4300 0.7660 C.3 1 UNK 0.1413 14 H -2.7440 -2.7550 -0.3510 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 5 1 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 13 1 9 7 8 ar 10 8 9 ar 11 10 11 2 12 11 14 1 13 11 12 am 14 12 13 1 @MOLECULE FDBF03586_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3110 0.4300 0.7660 C.3 1 UNK 0.1416 2 C1 -2.6680 -3.1600 -0.2970 C.3 1 UNK 0.0609 3 O 1.4470 3.4840 0.7290 O.3 1 UNK -0.2833 4 C2 0.3000 2.7490 0.7280 C.ar 1 UNK 0.2293 5 C3 -0.3320 2.4220 -0.4720 C.ar 1 UNK 0.1771 6 C4 -1.5050 1.6680 -0.4600 C.ar 1 UNK 0.0377 7 C5 -2.0470 1.2410 0.7530 C.ar 1 UNK 0.0027 8 C6 -1.4150 1.5680 1.9530 C.ar 1 UNK 0.0009 9 C7 -0.2410 2.3220 1.9400 C.ar 1 UNK 0.0449 10 O1 -3.0720 -1.1980 -1.6180 O.2 1 UNK -0.2737 11 C8 -2.9470 -1.6830 -0.4950 C.2 1 UNK 0.2374 12 N -3.0430 -0.9880 0.6980 N.am 1 UNK -0.2008 13 O2 0.1880 2.8330 -1.6630 O.3 1 UNK -0.4682 14 C9 -0.5190 2.4570 -2.8430 C.3 1 UNK 0.2526 15 H -1.7240 -3.3420 0.2380 H 1 UNK 0.0410 @BOND 1 1 12 1 2 1 7 1 3 2 11 1 4 2 15 1 5 3 4 1 6 4 5 ar 7 4 9 ar 8 5 13 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 2 14 11 12 am 15 13 14 1 @MOLECULE FDBF03586_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8850 2.0150 -1.2360 C.3 1 UNK 0.1416 2 C1 -1.2540 3.2780 0.4930 C.3 1 UNK 0.0609 3 O 4.8760 -2.0680 1.2830 O.3 1 UNK -0.2833 4 C2 4.1480 -1.0910 0.6730 C.ar 1 UNK 0.2293 5 C3 2.9620 -1.4010 0.0080 C.ar 1 UNK 0.1771 6 C4 2.2260 -0.3920 -0.6120 C.ar 1 UNK 0.0377 7 C5 2.6760 0.9280 -0.5680 C.ar 1 UNK 0.0027 8 C6 3.8630 1.2380 0.0970 C.ar 1 UNK 0.0009 9 C7 4.5980 0.2280 0.7180 C.ar 1 UNK 0.0449 10 O1 -0.9910 2.0930 -1.5770 O.2 1 UNK -0.2737 11 C8 -0.4490 2.5910 -0.5930 C.2 1 UNK 0.2374 12 N 0.9130 2.6030 -0.3430 N.am 1 UNK -0.2008 13 O2 2.5120 -2.6860 -0.0420 O.3 1 UNK -0.4682 14 C9 1.2910 -2.9180 -0.7420 C.3 1 UNK 0.2526 15 H -2.2610 2.8520 0.6050 H 1 UNK 0.0410 @BOND 1 1 7 1 2 1 12 1 3 2 11 1 4 2 15 1 5 3 4 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 5 13 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 2 14 11 12 am 15 13 14 1 @MOLECULE FDBF03587_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3110 0.4300 0.7660 C.3 1 UNK 0.1415 2 C1 -2.6680 -3.1600 -0.2970 C.3 1 UNK 0.0823 3 C2 -1.3570 -3.4140 0.4470 C.3 1 UNK -0.0167 4 O 1.4470 3.4840 0.7290 O.3 1 UNK -0.2866 5 C3 0.3000 2.7490 0.7280 C.ar 1 UNK 0.1957 6 C4 -0.3320 2.4220 -0.4720 C.ar 1 UNK 0.0418 7 C5 -1.5050 1.6680 -0.4600 C.ar 1 UNK 0.0007 8 C6 -2.0470 1.2410 0.7530 C.ar 1 UNK -0.0004 9 C7 -1.4150 1.5680 1.9530 C.ar 1 UNK 0.0007 10 C8 -0.2410 2.3220 1.9400 C.ar 1 UNK 0.0418 11 O1 -3.0720 -1.1980 -1.6180 O.2 1 UNK -0.2733 12 C9 -2.9470 -1.6830 -0.4950 C.2 1 UNK 0.2413 13 N -3.0430 -0.9880 0.6980 N.am 1 UNK -0.2006 14 H -0.4930 -2.9600 -0.0610 H 1 UNK 0.0317 @BOND 1 1 13 1 2 1 8 1 3 2 12 1 4 2 3 1 5 3 14 1 6 4 5 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 2 14 12 13 am @MOLECULE FDBF03587_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3110 0.4300 0.7660 C.3 1 UNK 0.1415 2 C1 -2.6680 -3.1600 -0.2970 C.3 1 UNK 0.0868 3 C2 -1.3570 -3.4140 0.4470 C.3 1 UNK 0.0101 4 O 1.4470 3.4840 0.7290 O.3 1 UNK -0.2872 5 C3 0.3000 2.7490 0.7280 C.ar 1 UNK 0.1879 6 C4 -0.3320 2.4220 -0.4720 C.ar 1 UNK -0.0062 7 C5 -1.5050 1.6680 -0.4600 C.ar 1 UNK -0.0077 8 C6 -2.0470 1.2410 0.7530 C.ar 1 UNK -0.0010 9 C7 -1.4150 1.5680 1.9530 C.ar 1 UNK 0.0007 10 C8 -0.2410 2.3220 1.9400 C.ar 1 UNK 0.0411 11 O1 -3.0720 -1.1980 -1.6180 O.2 1 UNK -0.2733 12 C9 -2.9470 -1.6830 -0.4950 C.2 1 UNK 0.2417 13 N -3.0430 -0.9880 0.6980 N.am 1 UNK -0.2006 14 H 0.0880 2.7540 -1.4330 H 1 UNK 0.0662 @BOND 1 1 13 1 2 1 8 1 3 2 12 1 4 2 3 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 14 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 2 14 12 13 am @MOLECULE FDBF03588_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4760 0.0940 -0.2930 O.3 1 UNK -0.2198 2 C 1.3320 0.7290 0.2670 C.3 1 UNK 0.1894 3 S 0.0760 -1.7130 0.2230 S.3 1 UNK -0.0849 4 C1 0.0530 0.0610 -0.2480 C.3 1 UNK 0.0690 5 H -0.8340 0.5690 0.1600 H 1 UNK 0.0464 @BOND 1 1 2 1 2 2 4 1 3 3 4 1 4 4 5 1 @MOLECULE FDBF03588_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8380 -0.2060 -1.2980 C.3 1 UNK 0.0971 2 O 3.5230 -0.4370 -3.0160 O.3 1 UNK -0.2267 3 C1 3.1380 0.3550 -1.8910 C.3 1 UNK 0.1423 4 S 1.9850 -1.9020 -0.6520 S.3 1 UNK -0.0797 5 H 3.9980 0.4150 -1.2080 H 1 UNK 0.0671 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 4 3 5 1 @MOLECULE FDBF03588_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8380 -0.2060 -1.2980 C.3 1 UNK 0.0890 2 O 3.5230 -0.4370 -3.0160 O.3 1 UNK -0.2195 3 C1 3.1380 0.3550 -1.8910 C.3 1 UNK 0.1934 4 S 1.9850 -1.9020 -0.6520 S.3 1 UNK -0.1653 5 H 0.9540 -2.0560 -0.3000 H 1 UNK 0.1024 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 4 4 5 1 @MOLECULE FDBF03589_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.4670 -1.1850 -0.3710 N.2 1 UNK -0.2757 2 C -3.6510 -0.2050 -0.1250 C.2 1 UNK 0.0407 3 C1 -5.8030 -0.9040 -0.8710 C.3 1 UNK 0.1509 4 H -2.6320 -0.3750 0.2540 H 1 UNK 0.0841 @BOND 1 1 3 1 2 1 2 2 3 2 4 1 @MOLECULE FDBF03589_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.4670 -1.1850 -0.3710 N.2 1 UNK -0.2757 2 C -3.6510 -0.2050 -0.1250 C.2 1 UNK 0.0407 3 C1 -5.8030 -0.9040 -0.8710 C.3 1 UNK 0.1509 4 H -3.9440 0.8420 -0.2870 H 1 UNK 0.0841 @BOND 1 1 3 1 2 1 2 2 3 2 4 1 @MOLECULE FDBF03589_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1870 3.8520 -0.0180 C.3 1 UNK 0.1001 2 H 1.8250 3.2210 -0.6530 H 1 UNK 0.0588 3 N 0.3160 4.6550 -0.8580 N.2 1 UNK -0.2718 4 C1 0.4170 5.9610 -0.8930 C.2 1 UNK 0.1129 @BOND 1 1 3 1 2 1 2 1 3 3 4 2 @MOLECULE FDBF03593_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.0648 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3114 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0436 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0072 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0952 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0030 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0002 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK 0.0012 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0142 11 H 4.6170 -1.6030 0.1610 H 1 UNK 0.0538 @BOND 1 1 11 1 2 1 2 1 3 2 6 1 4 2 3 1 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03593_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.1122 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3057 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0439 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0077 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0113 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0453 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0071 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK 0.0136 11 H -0.5330 3.4560 1.0330 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 ar 5 3 10 ar 6 4 5 1 7 4 7 ar 8 5 6 1 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03593_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6160 -1.2460 0.4440 C.3 1 UNK 0.1122 2 N 3.5100 0.1800 0.2680 N.pl3 1 UNK -0.3062 3 C1 2.3680 0.9160 0.5520 C.ar 1 UNK 0.0360 4 C2 2.4230 2.1910 -0.0260 C.ar 1 UNK -0.0077 5 C3 3.7190 2.3520 -0.7530 C.3 1 UNK 0.0490 6 C4 4.2300 0.8970 -0.7820 C.3 1 UNK 0.0955 7 C5 1.4050 3.1160 0.1350 C.ar 1 UNK -0.0030 8 C6 0.2940 2.7440 0.8900 C.ar 1 UNK -0.0009 9 C7 0.2240 1.4700 1.4720 C.ar 1 UNK -0.0071 10 C8 1.2640 0.5500 1.3080 C.ar 1 UNK -0.0320 11 H 1.1560 -0.4300 1.7930 H 1 UNK 0.0642 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 3 4 ar 5 3 10 ar 6 4 5 1 7 4 7 ar 8 5 6 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 @MOLECULE FDBF03593_H_4 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0990 -2.3920 0.5740 N.pl3 1 UNK -0.2376 2 C -2.2070 -2.3430 -0.9040 C.3 1 UNK 0.1162 3 C1 -1.0020 -1.5960 -1.5310 C.3 1 UNK 0.0410 4 C2 -0.5480 -0.5990 -0.4510 C.ar 1 UNK -0.0063 5 C3 -1.3260 -1.2430 1.0690 C.ar 1 UNK 0.0614 6 C4 -2.1930 -0.0990 2.2280 C.ar 1 UNK 0.0158 7 C5 -2.2690 1.7170 1.8500 C.ar 1 UNK 0.0013 8 C6 -1.5300 2.3570 0.2850 C.ar 1 UNK -0.0002 9 C7 -0.6590 1.1930 -0.8680 C.ar 1 UNK -0.0030 10 C8 0.1480 -2.5890 -1.8150 C.3 1 UNK -0.0202 11 H 0.3540 -3.2050 -0.9270 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 10 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF03594_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1450 -0.1810 -0.2030 C.3 1 UNK -0.0013 2 C1 -1.2860 -0.6920 -1.1130 C.3 1 UNK -0.0025 3 C2 -2.6660 -0.6130 -0.4610 C.3 1 UNK -0.0003 4 C3 -2.9670 0.7910 0.0520 C.3 1 UNK -0.0000 5 C4 -1.8750 1.3010 0.9870 C.3 1 UNK -0.0003 6 C5 -0.4940 1.2250 0.3370 C.3 1 UNK -0.0025 7 H 0.7810 -0.1180 -0.7920 H 1 UNK 0.0333 8 N 0.4600 -2.4490 0.4610 N.3 1 UNK -0.1317 9 C6 0.0990 -1.1620 0.9600 C.3 1 UNK 0.1053 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 1 9 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 8 9 1 @MOLECULE FDBF03594_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0700 2 C1 -3.7210 -1.1260 -0.8010 C.3 1 UNK 0.0136 3 C2 -4.2310 -2.5030 -0.3530 C.3 1 UNK 0.0011 4 C3 -5.3610 -3.0050 -1.2480 C.3 1 UNK 0.0000 5 C4 -6.5020 -1.9950 -1.3340 C.3 1 UNK 0.0000 6 C5 -6.0040 -0.6230 -1.7770 C.3 1 UNK 0.0000 7 C6 -4.8750 -0.1170 -0.8830 C.3 1 UNK 0.0011 8 N -1.5080 -1.5480 0.1600 N.3 1 UNK -0.1375 9 H -2.2500 0.3510 -0.2050 H 1 UNK 0.0515 @BOND 1 1 2 1 2 1 9 1 3 1 8 1 4 2 7 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF03594_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6290 -0.6220 0.1400 C.3 1 UNK 0.0841 2 C1 -3.7210 -1.1260 -0.8010 C.3 1 UNK 0.0171 3 C2 -4.2310 -2.5030 -0.3530 C.3 1 UNK 0.0014 4 C3 -5.3610 -3.0050 -1.2480 C.3 1 UNK 0.0000 5 C4 -6.5020 -1.9950 -1.3340 C.3 1 UNK 0.0000 6 C5 -6.0040 -0.6230 -1.7770 C.3 1 UNK 0.0000 7 C6 -4.8750 -0.1170 -0.8830 C.3 1 UNK 0.0014 8 N -1.5080 -1.5480 0.1600 N.3 1 UNK -0.2455 9 H -0.9000 -1.4140 1.0670 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 8 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF03595_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7390 0.3770 0.6550 C.ar 1 UNK 0.0100 2 C1 2.6880 0.4430 -0.3330 C.ar 1 UNK -0.0013 3 C2 4.0000 0.7480 0.0300 C.ar 1 UNK -0.0002 4 C3 4.3190 0.9760 1.3690 C.ar 1 UNK -0.0000 5 C4 3.3250 0.9000 2.3450 C.ar 1 UNK -0.0002 6 C5 2.0140 0.5950 1.9820 C.ar 1 UNK -0.0013 7 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4479 8 C6 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4179 9 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2376 10 C7 0.2920 0.0400 0.2560 C.3 1 UNK 0.1373 11 C8 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0440 12 H 0.1470 -1.0500 0.2110 H 1 UNK 0.0792 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 9 2 11 10 12 1 12 10 11 1 @MOLECULE FDBF03595_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7390 0.3770 0.6550 C.ar 1 UNK 0.0173 2 C1 2.6880 0.4430 -0.3330 C.ar 1 UNK -0.0008 3 C2 4.0000 0.7480 0.0300 C.ar 1 UNK -0.0002 4 C3 4.3190 0.9760 1.3690 C.ar 1 UNK -0.0000 5 C4 3.3250 0.9000 2.3450 C.ar 1 UNK -0.0002 6 C5 2.0140 0.5950 1.9820 C.ar 1 UNK -0.0008 7 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4503 8 C6 0.1490 1.9030 -1.1950 C.2 1 UNK 0.2952 9 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2546 10 C7 0.2920 0.0400 0.2560 C.3 1 UNK 0.1909 11 C8 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0524 12 H -0.0830 2.1760 -2.2350 H 1 UNK 0.1512 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 12 1 11 8 9 2 12 10 11 1 @MOLECULE FDBF03595_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7390 0.3770 0.6550 C.ar 1 UNK 0.0170 2 C1 2.6880 0.4430 -0.3330 C.ar 1 UNK -0.0008 3 C2 4.0000 0.7480 0.0300 C.ar 1 UNK -0.0002 4 C3 4.3190 0.9760 1.3690 C.ar 1 UNK -0.0000 5 C4 3.3250 0.9000 2.3450 C.ar 1 UNK -0.0002 6 C5 2.0140 0.5950 1.9820 C.ar 1 UNK -0.0008 7 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4405 8 C6 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4183 9 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2375 10 C7 0.2920 0.0400 0.2560 C.3 1 UNK 0.1874 11 C8 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0222 12 H -1.7740 0.5350 1.0450 H 1 UNK 0.0353 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 9 2 11 10 11 1 12 11 12 1 @MOLECULE FDBF03595_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7070 0.4270 -0.6580 C.ar 1 UNK 0.0173 2 C1 2.6570 0.5350 0.3260 C.ar 1 UNK -0.0008 3 C2 3.9580 0.8750 -0.0450 C.ar 1 UNK -0.0002 4 C3 4.2650 1.0970 -1.3880 C.ar 1 UNK -0.0000 5 C4 3.2710 0.9770 -2.3590 C.ar 1 UNK -0.0002 6 C5 1.9700 0.6370 -1.9880 C.ar 1 UNK -0.0008 7 O -0.0120 0.5720 1.0580 O.3 1 UNK -0.4503 8 C6 0.0780 1.9280 1.1790 C.2 1 UNK 0.2952 9 O1 0.3730 2.7120 0.2870 O.2 1 UNK -0.2546 10 C7 0.2720 0.0510 -0.2490 C.3 1 UNK 0.1909 11 C8 -0.7510 0.6860 -1.2450 C.3 1 UNK 0.0524 12 H -0.1600 2.2070 2.2160 H 1 UNK 0.1512 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 2 11 8 12 1 12 10 11 1 @MOLECULE FDBF03595_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7070 0.4270 -0.6580 C.ar 1 UNK 0.0170 2 C1 2.6570 0.5350 0.3260 C.ar 1 UNK -0.0008 3 C2 3.9580 0.8750 -0.0450 C.ar 1 UNK -0.0002 4 C3 4.2650 1.0970 -1.3880 C.ar 1 UNK -0.0000 5 C4 3.2710 0.9770 -2.3590 C.ar 1 UNK -0.0002 6 C5 1.9700 0.6370 -1.9880 C.ar 1 UNK -0.0008 7 O -0.0120 0.5720 1.0580 O.3 1 UNK -0.4405 8 C6 0.0780 1.9280 1.1790 C.2 1 UNK 0.4183 9 O1 0.3730 2.7120 0.2870 O.2 1 UNK -0.2375 10 C7 0.2720 0.0510 -0.2490 C.3 1 UNK 0.1874 11 C8 -0.7510 0.6860 -1.2450 C.3 1 UNK 0.0222 12 H -1.8100 0.4750 -1.0370 H 1 UNK 0.0353 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 8 9 2 11 10 11 1 12 11 12 1 @MOLECULE FDBF03597_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0120 0.5720 1.0580 O.3 1 UNK -0.4451 2 C 0.0780 1.9280 1.1790 C.2 1 UNK 0.4180 3 O1 0.3730 2.7120 0.2870 O.2 1 UNK -0.2376 4 C1 0.2720 0.0510 -0.2490 C.3 1 UNK 0.1652 5 C2 -0.7510 0.6860 -1.2450 C.3 1 UNK 0.0174 6 C3 0.1110 -1.5210 -0.1660 C.3 1 UNK 0.0433 7 C4 0.3400 -2.2200 -1.5210 C.3 1 UNK 0.0038 8 H -1.8100 0.4750 -1.0370 H 1 UNK 0.0349 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 4 5 1 5 4 6 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF03597_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0120 0.5720 1.0580 O.3 1 UNK -0.4451 2 C 0.0780 1.9280 1.1790 C.2 1 UNK 0.4180 3 O1 0.3730 2.7120 0.2870 O.2 1 UNK -0.2376 4 C1 0.2720 0.0510 -0.2490 C.3 1 UNK 0.1655 5 C2 -0.7510 0.6860 -1.2450 C.3 1 UNK 0.0470 6 C3 0.1110 -1.5210 -0.1660 C.3 1 UNK 0.0179 7 C4 0.3400 -2.2200 -1.5210 C.3 1 UNK -0.0009 8 H 0.7820 -1.9490 0.5930 H 1 UNK 0.0351 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 4 5 1 5 4 6 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF03597_H_12 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0600 -2.1250 0.9070 C.3 1 UNK -0.0228 2 O -0.0120 0.5720 1.0580 O.3 1 UNK -0.4448 3 C1 0.0780 1.9280 1.1790 C.2 1 UNK 0.4180 4 O1 0.3730 2.7120 0.2870 O.2 1 UNK -0.2376 5 C2 0.2720 0.0510 -0.2490 C.3 1 UNK 0.1691 6 C3 -0.7510 0.6860 -1.2450 C.3 1 UNK 0.0473 7 C4 0.1110 -1.5210 -0.1660 C.3 1 UNK 0.0360 8 C5 0.3400 -2.2200 -1.5210 C.3 1 UNK 0.0034 9 H 0.9280 -3.2100 1.0320 H 1 UNK 0.0314 @BOND 1 1 7 1 2 1 9 1 3 2 5 1 4 2 3 1 5 3 4 2 6 5 6 1 7 5 7 1 8 7 8 1 @MOLECULE FDBF03597_H_13 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0600 -2.1250 0.9070 C.3 1 UNK 0.0037 2 O -0.0120 0.5720 1.0580 O.3 1 UNK -0.4549 3 C1 0.0780 1.9280 1.1790 C.2 1 UNK 0.2949 4 O1 0.3730 2.7120 0.2870 O.2 1 UNK -0.2546 5 C2 0.2720 0.0510 -0.2490 C.3 1 UNK 0.1685 6 C3 -0.7510 0.6860 -1.2450 C.3 1 UNK 0.0473 7 C4 0.1110 -1.5210 -0.1660 C.3 1 UNK 0.0402 8 C5 0.3400 -2.2200 -1.5210 C.3 1 UNK 0.0037 9 H -0.1600 2.2070 2.2160 H 1 UNK 0.1512 @BOND 1 1 7 1 2 2 5 1 3 2 3 1 4 3 4 2 5 3 9 1 6 5 6 1 7 5 7 1 8 7 8 1 @MOLECULE FDBF03597_H_14 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0600 -2.1250 0.9070 C.3 1 UNK 0.0037 2 O -0.0120 0.5720 1.0580 O.3 1 UNK -0.4451 3 C1 0.0780 1.9280 1.1790 C.2 1 UNK 0.4180 4 O1 0.3730 2.7120 0.2870 O.2 1 UNK -0.2376 5 C2 0.2720 0.0510 -0.2490 C.3 1 UNK 0.1651 6 C3 -0.7510 0.6860 -1.2450 C.3 1 UNK 0.0174 7 C4 0.1110 -1.5210 -0.1660 C.3 1 UNK 0.0399 8 C5 0.3400 -2.2200 -1.5210 C.3 1 UNK 0.0037 9 H -1.8100 0.4750 -1.0370 H 1 UNK 0.0349 @BOND 1 1 7 1 2 2 5 1 3 2 3 1 4 3 4 2 5 5 6 1 6 5 7 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF03597_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4521 2 C 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4176 3 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2376 4 C1 0.2920 0.0400 0.2560 C.3 1 UNK 0.1186 5 C2 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0393 6 C3 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0361 7 C4 0.2940 -2.2150 1.5550 C.3 1 UNK 0.0034 8 H 1.3270 0.2810 0.5420 H 1 UNK 0.0746 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 6 1 5 4 8 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF03597_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4549 2 C 0.1490 1.9030 -1.1950 C.2 1 UNK 0.2949 3 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2546 4 C1 0.2920 0.0400 0.2560 C.3 1 UNK 0.1687 5 C2 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0473 6 C3 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0436 7 C4 0.2940 -2.2150 1.5550 C.3 1 UNK 0.0038 8 H -0.0830 2.1760 -2.2350 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 4 1 3 2 8 1 4 2 3 2 5 4 6 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF03597_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4451 2 C 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4180 3 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2376 4 C1 0.2920 0.0400 0.2560 C.3 1 UNK 0.1652 5 C2 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0174 6 C3 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0433 7 C4 0.2940 -2.2150 1.5550 C.3 1 UNK 0.0038 8 H -1.7740 0.5350 1.0450 H 1 UNK 0.0349 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 6 1 5 4 5 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF03597_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4451 2 C 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4180 3 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2376 4 C1 0.2920 0.0400 0.2560 C.3 1 UNK 0.1655 5 C2 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0470 6 C3 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0179 7 C4 0.2940 -2.2150 1.5550 C.3 1 UNK -0.0009 8 H 0.7380 -1.9880 -0.5630 H 1 UNK 0.0351 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 4 6 1 5 4 5 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF03597_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0080 -2.1780 -0.8750 C.3 1 UNK -0.0228 2 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4448 3 C1 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4180 4 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2376 5 C2 0.2920 0.0400 0.2560 C.3 1 UNK 0.1691 6 C3 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0473 7 C4 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0360 8 C5 0.2940 -2.2150 1.5550 C.3 1 UNK 0.0034 9 H 0.7900 -3.2430 -1.0390 H 1 UNK 0.0314 @BOND 1 1 9 1 2 1 7 1 3 2 3 1 4 2 5 1 5 3 4 2 6 5 7 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF03597_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0080 -2.1780 -0.8750 C.3 1 UNK 0.0032 2 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4521 3 C1 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4176 4 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2376 5 C2 0.2920 0.0400 0.2560 C.3 1 UNK 0.1185 6 C3 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0393 7 C4 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0331 8 C5 0.2940 -2.2150 1.5550 C.3 1 UNK 0.0032 9 H 1.3270 0.2810 0.5420 H 1 UNK 0.0746 @BOND 1 1 7 1 2 2 3 1 3 2 5 1 4 3 4 2 5 5 7 1 6 5 9 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF03597_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0080 -2.1780 -0.8750 C.3 1 UNK 0.0037 2 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4549 3 C1 0.1490 1.9030 -1.1950 C.2 1 UNK 0.2949 4 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2546 5 C2 0.2920 0.0400 0.2560 C.3 1 UNK 0.1685 6 C3 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0473 7 C4 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0402 8 C5 0.2940 -2.2150 1.5550 C.3 1 UNK 0.0037 9 H -0.0830 2.1760 -2.2350 H 1 UNK 0.1512 @BOND 1 1 7 1 2 2 3 1 3 2 5 1 4 3 9 1 5 3 4 2 6 5 7 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF03597_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0080 -2.1780 -0.8750 C.3 1 UNK 0.0037 2 O 0.0190 0.5520 -1.0570 O.3 1 UNK -0.4451 3 C1 0.1490 1.9030 -1.1950 C.2 1 UNK 0.4180 4 O1 0.4710 2.6900 -0.3150 O.2 1 UNK -0.2376 5 C2 0.2920 0.0400 0.2560 C.3 1 UNK 0.1651 6 C3 -0.7080 0.7170 1.2470 C.3 1 UNK 0.0174 7 C4 0.0830 -1.5280 0.1910 C.3 1 UNK 0.0399 8 C5 0.2940 -2.2150 1.5550 C.3 1 UNK 0.0037 9 H -1.7740 0.5350 1.0450 H 1 UNK 0.0349 @BOND 1 1 7 1 2 2 3 1 3 2 5 1 4 3 4 2 5 5 7 1 6 5 6 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF03597_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0120 0.5720 1.0580 O.3 1 UNK -0.4549 2 C 0.0780 1.9280 1.1790 C.2 1 UNK 0.2949 3 O1 0.3730 2.7120 0.2870 O.2 1 UNK -0.2546 4 C1 0.2720 0.0510 -0.2490 C.3 1 UNK 0.1687 5 C2 -0.7510 0.6860 -1.2450 C.3 1 UNK 0.0473 6 C3 0.1110 -1.5210 -0.1660 C.3 1 UNK 0.0436 7 C4 0.3400 -2.2200 -1.5210 C.3 1 UNK 0.0038 8 H -0.1600 2.2070 2.2160 H 1 UNK 0.1512 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 2 8 1 5 4 5 1 6 4 6 1 7 6 7 1 @MOLECULE FDBF03598_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.0010 2.5490 0.0010 Cl 1 UNK -0.0829 2 C 0.0000 0.8140 -0.0020 C.ar 1 UNK 0.0500 3 C1 -1.2080 0.1160 -0.0020 C.ar 1 UNK -0.0338 4 C2 -1.2080 -1.2780 -0.0010 C.ar 1 UNK 0.0028 5 C3 0.0000 -1.9760 0.0000 C.ar 1 UNK 0.0679 6 C4 1.2080 -1.2780 -0.0010 C.ar 1 UNK 0.0111 7 C5 1.2080 0.1160 -0.0020 C.ar 1 UNK 0.0115 8 H -2.1760 0.6390 -0.0010 H 1 UNK 0.0639 9 N -0.0010 -4.5670 0.0000 N.1 1 UNK -0.1908 10 C6 -0.0010 -3.4050 0.0000 C.1 1 UNK 0.1004 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 9 10 3 @MOLECULE FDBF03599_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7970 0.2720 -1.7650 N.pl3 1 UNK -0.1283 2 C 1.0020 -0.5330 -0.6200 C.ar 1 UNK 0.0879 3 C1 2.2760 -0.6390 -0.0630 C.ar 1 UNK -0.0096 4 C2 2.4800 -1.4310 1.0670 C.ar 1 UNK -0.0032 5 C3 1.4100 -2.1180 1.6400 C.ar 1 UNK -0.0001 6 C4 0.1350 -2.0120 1.0830 C.ar 1 UNK 0.0046 7 C5 -0.0350 -1.2220 -0.0330 C.ar 1 UNK 0.0586 8 C6 3.4420 0.0850 -0.6540 C.3 1 UNK 0.0015 9 O -1.7280 -1.9650 -1.4650 O.2 1 UNK -0.2831 10 C7 -1.4130 -1.1320 -0.6030 C.2 1 UNK 0.2355 11 H 3.5940 1.0920 -0.2380 H 1 UNK 0.0362 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 8 11 1 11 9 10 2 @MOLECULE FDBF03599_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7970 0.2720 -1.7650 N.pl3 1 UNK -0.1283 2 C 1.0020 -0.5330 -0.6200 C.ar 1 UNK 0.0875 3 C1 2.2760 -0.6390 -0.0630 C.ar 1 UNK -0.0050 4 C2 2.4800 -1.4310 1.0670 C.ar 1 UNK -0.0029 5 C3 1.4100 -2.1180 1.6400 C.ar 1 UNK -0.0002 6 C4 0.1350 -2.0120 1.0830 C.ar 1 UNK 0.0039 7 C5 -0.0350 -1.2220 -0.0330 C.ar 1 UNK 0.0473 8 C6 3.4420 0.0850 -0.6540 C.3 1 UNK 0.0324 9 O -1.7280 -1.9650 -1.4650 O.2 1 UNK -0.2956 10 C7 -1.4130 -1.1320 -0.6030 C.2 1 UNK 0.1527 11 H -2.1340 -0.3650 -0.2830 H 1 UNK 0.1082 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 9 10 2 11 10 11 1 @MOLECULE FDBF03600_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3660 -0.1180 -0.1800 C.ar 1 UNK 0.0390 2 C1 -2.0060 0.8170 0.7900 C.ar 1 UNK 0.0032 3 C2 -2.9210 1.7890 1.1950 C.ar 1 UNK 0.0001 4 C3 -4.1950 1.8270 0.6300 C.ar 1 UNK 0.0000 5 C4 -4.5550 0.8920 -0.3410 C.ar 1 UNK 0.0001 6 C5 -3.6410 -0.0810 -0.7460 C.ar 1 UNK 0.0032 7 N 0.7970 0.2720 -1.7650 N.pl3 1 UNK -0.1286 8 C6 1.0020 -0.5330 -0.6200 C.ar 1 UNK 0.0844 9 C7 2.2760 -0.6390 -0.0630 C.ar 1 UNK -0.0281 10 C8 2.4800 -1.4310 1.0670 C.ar 1 UNK -0.0070 11 C9 1.4100 -2.1180 1.6400 C.ar 1 UNK -0.0004 12 C10 0.1350 -2.0120 1.0830 C.ar 1 UNK 0.0045 13 C11 -0.0350 -1.2220 -0.0330 C.ar 1 UNK 0.0551 14 O -1.7280 -1.9650 -1.4650 O.2 1 UNK -0.2865 15 C12 -1.4130 -1.1320 -0.6030 C.2 1 UNK 0.1968 16 H 3.1340 -0.1060 -0.4980 H 1 UNK 0.0644 @BOND 1 1 6 ar 2 1 15 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 ar 10 8 13 ar 11 9 16 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 15 1 17 14 15 2 @MOLECULE FDBF03601_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.8620 -1.2380 -0.3540 O.2 1 UNK -0.1261 2 N -5.3390 -0.1310 -0.0820 N.pl3 1 UNK 0.0577 3 O1 -6.0190 0.8970 0.1500 O.2 1 UNK -0.1261 4 Cl -1.2080 2.7970 0.6950 Cl 1 UNK -0.0828 5 C -1.9220 1.2700 0.3170 C.ar 1 UNK 0.0516 6 C1 -1.1600 0.1410 0.0630 C.ar 1 UNK -0.0343 7 C2 -1.7510 -1.0750 -0.2380 C.ar 1 UNK -0.0058 8 C3 -3.1420 -1.1660 -0.2860 C.ar 1 UNK 0.0235 9 C4 -3.9230 -0.0380 -0.0340 C.ar 1 UNK 0.1437 10 C5 -3.3130 1.1800 0.2680 C.ar 1 UNK 0.0348 11 H -0.0620 0.1850 0.0970 H 1 UNK 0.0639 @BOND 1 1 2 2 2 2 9 1 3 2 3 2 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 6 11 1 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03605_H_10 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4220 0.3840 -0.3260 O.3 1 UNK -0.3601 2 O1 4.8110 2.3460 -1.5600 O.3 1 UNK -0.3305 3 C 4.3120 1.8090 -0.3270 C.3 1 UNK 0.2318 4 C1 2.8310 2.1910 -0.1330 C.3 1 UNK 0.0637 5 C2 2.7150 3.7260 -0.0840 C.3 1 UNK 0.0379 6 C3 3.3200 4.2710 -1.3970 C.3 1 UNK 0.1790 7 O2 3.2530 5.6990 -1.4690 O.3 1 UNK -0.2205 8 C4 4.7770 3.7800 -1.5380 C.3 1 UNK 0.1480 9 C5 5.3800 4.3110 -2.8510 C.3 1 UNK 0.0349 10 C6 1.2210 4.0970 0.0060 C.3 1 UNK 0.0029 11 H 5.4700 0.0560 -0.3930 H 1 UNK 0.2129 @BOND 1 1 11 1 2 1 3 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 8 1 10 6 7 1 11 8 9 1 @MOLECULE FDBF03605_H_11 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4220 0.3840 -0.3260 O.3 1 UNK -0.1899 2 O1 4.8110 2.3460 -1.5600 O.3 1 UNK -0.3284 3 C 4.3120 1.8090 -0.3270 C.3 1 UNK 0.2687 4 C1 2.8310 2.1910 -0.1330 C.3 1 UNK 0.0629 5 C2 2.7150 3.7260 -0.0840 C.3 1 UNK 0.0166 6 C3 3.3200 4.2710 -1.3970 C.3 1 UNK 0.1754 7 O2 3.2530 5.6990 -1.4690 O.3 1 UNK -0.2209 8 C4 4.7770 3.7800 -1.5380 C.3 1 UNK 0.1478 9 C5 5.3800 4.3110 -2.8510 C.3 1 UNK 0.0348 10 C6 1.2210 4.0970 0.0060 C.3 1 UNK -0.0015 11 H 3.2600 4.0680 0.8080 H 1 UNK 0.0345 @BOND 1 1 3 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 10 1 8 5 11 1 9 6 8 1 10 6 7 1 11 8 9 1 @MOLECULE FDBF03605_H_12 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9670 4.4290 0.5240 O.3 1 UNK -0.3601 2 O1 10.0260 6.6680 1.2720 O.3 1 UNK -0.3305 3 C 9.6180 5.7840 0.2170 C.3 1 UNK 0.2318 4 C1 8.0900 5.8340 -0.0130 C.3 1 UNK 0.0637 5 C2 7.4010 6.8230 0.9490 C.3 1 UNK 0.0379 6 C3 8.1230 8.1870 0.8650 C.3 1 UNK 0.1790 7 O2 7.5890 9.0950 1.8340 O.3 1 UNK -0.2205 8 C4 9.6590 8.0200 0.9690 C.3 1 UNK 0.1480 9 C5 10.2730 8.9700 2.0160 C.3 1 UNK 0.0349 10 C6 7.4740 6.2710 2.3870 C.3 1 UNK 0.0029 11 H 11.0490 4.2520 0.4390 H 1 UNK 0.2129 @BOND 1 1 3 1 2 1 11 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 8 1 10 6 7 1 11 8 9 1 @MOLECULE FDBF03605_H_13 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.9670 4.4290 0.5240 O.3 1 UNK -0.1899 2 O1 10.0260 6.6680 1.2720 O.3 1 UNK -0.3284 3 C 9.6180 5.7840 0.2170 C.3 1 UNK 0.2687 4 C1 8.0900 5.8340 -0.0130 C.3 1 UNK 0.0629 5 C2 7.4010 6.8230 0.9490 C.3 1 UNK 0.0166 6 C3 8.1230 8.1870 0.8650 C.3 1 UNK 0.1754 7 O2 7.5890 9.0950 1.8340 O.3 1 UNK -0.2209 8 C4 9.6590 8.0200 0.9690 C.3 1 UNK 0.1478 9 C5 10.2730 8.9700 2.0160 C.3 1 UNK 0.0348 10 C6 7.4740 6.2710 2.3870 C.3 1 UNK -0.0015 11 H 6.3410 6.9340 0.6790 H 1 UNK 0.0345 @BOND 1 1 3 1 2 2 3 1 3 2 8 1 4 3 4 1 5 4 5 1 6 5 11 1 7 5 6 1 8 5 10 1 9 6 8 1 10 6 7 1 11 8 9 1 @MOLECULE FDBF03605_H_14 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 16.6380 -5.3530 -1.7180 C.3 1 UNK 0.1478 2 C1 15.2610 -5.2370 -1.0220 C.3 1 UNK 0.1752 3 C2 14.6850 -6.6340 -0.6940 C.3 1 UNK 0.0157 4 C3 15.1050 -7.6590 -1.7650 C.3 1 UNK 0.0627 5 C4 16.6410 -7.6930 -1.9250 C.3 1 UNK 0.2687 6 O 17.2910 -6.5640 -1.3210 O.3 1 UNK -0.3284 7 O1 15.3650 -4.4950 0.1980 O.3 1 UNK -0.2209 8 C5 17.5300 -4.1340 -1.4100 C.3 1 UNK 0.0348 9 O2 17.1540 -8.9040 -1.3590 O.3 1 UNK -0.1899 10 H 13.5870 -6.6040 -0.6490 H 1 UNK 0.0343 @BOND 1 1 8 1 2 1 6 1 3 1 2 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 10 1 8 4 5 1 9 5 9 1 10 5 6 1 @MOLECULE FDBF03605_H_15 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 16.6380 -5.3530 -1.7180 C.3 1 UNK 0.1480 2 C1 15.2610 -5.2370 -1.0220 C.3 1 UNK 0.1791 3 C2 14.6850 -6.6340 -0.6940 C.3 1 UNK 0.0406 4 C3 15.1050 -7.6590 -1.7650 C.3 1 UNK 0.0638 5 C4 16.6410 -7.6930 -1.9250 C.3 1 UNK 0.2318 6 O 17.2910 -6.5640 -1.3210 O.3 1 UNK -0.3305 7 O1 15.3650 -4.4950 0.1980 O.3 1 UNK -0.2205 8 C5 17.5300 -4.1340 -1.4100 C.3 1 UNK 0.0349 9 O2 17.1540 -8.9040 -1.3590 O.3 1 UNK -0.3601 10 H 18.2150 -9.0570 -1.6070 H 1 UNK 0.2129 @BOND 1 1 8 1 2 1 6 1 3 1 2 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 9 1 9 5 6 1 10 9 10 1 @MOLECULE FDBF03605_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9040 0.7820 -0.9530 O.3 1 UNK -0.3601 2 O1 1.8560 1.2840 0.0150 O.3 1 UNK -0.3305 3 C 3.2570 1.5800 0.0440 C.3 1 UNK 0.2318 4 C1 3.4690 3.0880 -0.2050 C.3 1 UNK 0.0637 5 C2 2.7790 3.9050 0.9040 C.3 1 UNK 0.0379 6 C3 1.2920 3.4820 0.9520 C.3 1 UNK 0.1790 7 O2 0.6130 4.1040 2.0480 O.3 1 UNK -0.2205 8 C4 1.1760 1.9480 1.0880 C.3 1 UNK 0.1480 9 C5 -0.3090 1.5420 1.0660 C.3 1 UNK 0.0349 10 C6 3.4750 3.5980 2.2480 C.3 1 UNK 0.0029 11 H 4.9990 0.8630 -0.8840 H 1 UNK 0.2129 @BOND 1 1 11 1 2 1 3 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 8 1 10 6 7 1 11 8 9 1 @MOLECULE FDBF03605_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7010 -4.4570 -0.0310 C.3 1 UNK 0.2687 2 O -1.8290 -5.3110 -0.2570 O.3 1 UNK -0.3284 3 C1 -1.3940 -6.6390 -0.5770 C.3 1 UNK 0.1478 4 C2 -0.6140 -7.2630 0.6010 C.3 1 UNK 0.1754 5 C3 0.5890 -6.3690 0.9870 C.3 1 UNK 0.0166 6 C4 0.0660 -4.9380 1.2160 C.3 1 UNK 0.0629 7 C5 1.6310 -6.3370 -0.1510 C.3 1 UNK -0.0015 8 O1 -0.1820 -8.5770 0.2340 O.3 1 UNK -0.2209 9 C6 -2.6280 -7.5040 -0.8970 C.3 1 UNK 0.0348 10 O2 -1.1030 -3.1010 0.1780 O.3 1 UNK -0.1899 11 H 1.0530 -6.6920 1.9310 H 1 UNK 0.0345 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 9 1 6 3 4 1 7 4 8 1 8 4 5 1 9 5 7 1 10 5 6 1 11 5 11 1 @MOLECULE FDBF03605_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.0560 0.7630 0.2980 O.3 1 UNK -0.3601 2 O1 5.6320 1.3130 -1.4850 O.3 1 UNK -0.3305 3 C 5.8990 1.5110 -0.0900 C.3 1 UNK 0.2318 4 C1 6.1470 3.0050 0.1950 C.3 1 UNK 0.0638 5 C2 4.8910 3.8020 -0.2080 C.3 1 UNK 0.0406 6 C3 4.5500 3.4980 -1.6790 C.3 1 UNK 0.1791 7 O2 3.3170 4.1380 -2.0190 O.3 1 UNK -0.2205 8 C4 4.4170 1.9720 -1.8650 C.3 1 UNK 0.1480 9 C5 4.1190 1.6570 -3.3430 C.3 1 UNK 0.0349 10 H 6.8820 -0.3140 0.1550 H 1 UNK 0.2129 @BOND 1 1 3 1 2 1 10 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 1 10 8 9 1 @MOLECULE FDBF03605_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.0560 0.7630 0.2980 O.3 1 UNK -0.1899 2 O1 5.6320 1.3130 -1.4850 O.3 1 UNK -0.3284 3 C 5.8990 1.5110 -0.0900 C.3 1 UNK 0.2687 4 C1 6.1470 3.0050 0.1950 C.3 1 UNK 0.0627 5 C2 4.8910 3.8020 -0.2080 C.3 1 UNK 0.0157 6 C3 4.5500 3.4980 -1.6790 C.3 1 UNK 0.1752 7 O2 3.3170 4.1380 -2.0190 O.3 1 UNK -0.2209 8 C4 4.4170 1.9720 -1.8650 C.3 1 UNK 0.1478 9 C5 4.1190 1.6570 -3.3430 C.3 1 UNK 0.0348 10 H 5.0740 4.8800 -0.0870 H 1 UNK 0.0343 @BOND 1 1 3 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 10 1 8 6 7 1 9 6 8 1 10 8 9 1 @MOLECULE FDBF03605_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -13.4190 -1.4450 -0.4860 C.3 1 UNK 0.2687 2 O -13.5920 -0.6020 -1.6330 O.3 1 UNK -0.3284 3 C1 -14.8280 0.1200 -1.5460 C.3 1 UNK 0.1478 4 C2 -14.9330 1.0730 -2.7510 C.3 1 UNK 0.0348 5 C3 -16.0260 -0.8530 -1.5470 C.3 1 UNK 0.1752 6 O1 -17.2450 -0.1100 -1.4650 O.3 1 UNK -0.2209 7 C4 -15.8940 -1.8350 -0.3620 C.3 1 UNK 0.0157 8 C5 -14.5190 -2.5230 -0.4550 C.3 1 UNK 0.0627 9 O2 -12.1400 -2.0870 -0.5340 O.3 1 UNK -0.1899 10 H -16.6730 -2.6110 -0.4050 H 1 UNK 0.0343 @BOND 1 1 2 1 2 1 9 1 3 1 8 1 4 2 3 1 5 3 4 1 6 3 5 1 7 5 6 1 8 5 7 1 9 7 8 1 10 7 10 1 @MOLECULE FDBF03605_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 13.5200 -5.8530 0.4920 O.3 1 UNK -0.3601 2 C 12.2500 -5.3460 0.0700 C.3 1 UNK 0.2318 3 C1 11.1330 -6.0690 0.8480 C.3 1 UNK 0.0638 4 C2 9.7650 -5.5060 0.4110 C.3 1 UNK 0.0406 5 C3 9.6410 -5.6060 -1.1220 C.3 1 UNK 0.1791 6 O1 8.4360 -4.9580 -1.5400 O.3 1 UNK -0.2205 7 C4 10.8570 -4.9230 -1.7820 C.3 1 UNK 0.1480 8 C5 10.7550 -5.0560 -3.3130 C.3 1 UNK 0.0349 9 O2 12.0730 -5.5400 -1.3400 O.3 1 UNK -0.3305 10 H 14.3440 -5.3800 -0.0630 H 1 UNK 0.2129 @BOND 1 1 10 1 2 1 2 1 3 2 9 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 7 1 8 5 6 1 9 7 8 1 10 7 9 1 @MOLECULE FDBF03605_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5680 -6.5810 0.1850 O.3 1 UNK -0.3820 2 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.1377 3 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1446 4 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0347 5 O1 -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3285 6 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.2690 7 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0669 8 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.0370 9 O2 -7.4960 -2.7210 -0.5010 O.3 1 UNK -0.1899 10 H -3.8460 -7.6240 -0.0300 H 1 UNK 0.2104 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 5 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03605_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 18.2280 -3.2870 -0.9930 O.3 1 UNK -0.1899 2 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.2690 3 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0669 4 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.0370 5 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK 0.1377 6 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.1446 7 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK 0.0347 8 O1 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3285 9 O2 13.5200 -5.8530 0.4920 O.3 1 UNK -0.3820 10 H 12.5440 -5.4640 0.1680 H 1 UNK 0.2104 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 9 1 8 6 8 1 9 6 7 1 10 9 10 1 @MOLECULE FDBF03605_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6690 -2.4460 0.4540 O.3 1 UNK -0.3601 2 C 0.9820 -3.8410 0.4870 C.3 1 UNK 0.2318 3 C1 2.2400 -4.0830 -0.3730 C.3 1 UNK 0.0637 4 C2 2.6520 -5.5680 -0.3180 C.3 1 UNK 0.0379 5 C3 2.7980 -5.9720 1.1630 C.3 1 UNK 0.1790 6 C4 1.5080 -5.6260 1.9360 C.3 1 UNK 0.1480 7 O1 1.2370 -4.2210 1.8450 O.3 1 UNK -0.3305 8 C5 1.6780 -6.0060 3.4190 C.3 1 UNK 0.0349 9 O2 3.0830 -7.3700 1.2690 O.3 1 UNK -0.2205 10 C6 1.5640 -6.4320 -0.9900 C.3 1 UNK 0.0029 11 H 0.3390 -2.1540 -0.5540 H 1 UNK 0.2129 @BOND 1 1 11 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 9 1 9 5 6 1 10 6 7 1 11 6 8 1 @MOLECULE FDBF03606_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2936 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.1796 3 C1 26.1520 -10.3890 1.9680 C.3 1 UNK 0.0413 4 C2 28.2020 -9.1660 2.9010 C.3 1 UNK 0.2455 5 O1 27.7620 -9.2800 4.2580 O.3 1 UNK -0.2119 6 H 25.4300 -10.4090 1.1390 H 1 UNK 0.0392 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF03606_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2936 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.1796 3 C1 26.1520 -10.3890 1.9680 C.3 1 UNK 0.0413 4 C2 28.2020 -9.1660 2.9010 C.3 1 UNK 0.2455 5 O1 27.7620 -9.2800 4.2580 O.3 1 UNK -0.2119 6 H 25.6340 -10.4800 2.9340 H 1 UNK 0.0392 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF03606_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2937 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.1771 3 C1 26.1520 -10.3890 1.9680 C.3 1 UNK 0.0747 4 C2 28.2020 -9.1660 2.9010 C.3 1 UNK 0.1877 5 O1 27.7620 -9.2800 4.2580 O.3 1 UNK -0.2197 6 H 28.8420 -8.2800 2.7810 H 1 UNK 0.0740 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 6 1 5 4 5 1 @MOLECULE FDBF03607_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2976 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.1617 3 O1 30.3060 -8.0990 3.4810 O.3 1 UNK -0.2200 4 C1 29.1000 -7.9220 2.7320 C.3 1 UNK 0.1891 5 C2 28.3730 -6.6540 3.2220 C.3 1 UNK 0.0387 6 C3 28.2020 -9.1660 2.9010 C.3 1 UNK 0.2347 7 O2 27.7620 -9.2800 4.2580 O.3 1 UNK -0.2127 8 H 26.3870 -10.0590 1.9670 H 1 UNK 0.1060 @BOND 1 1 2 2 2 2 8 1 3 2 6 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF03608_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2977 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.1588 3 O1 25.4770 -10.5070 3.2260 O.3 1 UNK -0.3435 4 C1 24.8190 -11.7750 3.3160 C.3 1 UNK 0.1747 5 C2 26.1520 -10.3890 1.9680 C.3 1 UNK 0.2019 6 H 27.8850 -9.1650 2.6490 H 1 UNK 0.1059 @BOND 1 1 2 2 2 2 5 1 3 2 6 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF03608_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2860 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.2322 3 O1 25.4770 -10.5070 3.2260 O.3 1 UNK -0.3499 4 C1 24.8190 -11.7750 3.3160 C.3 1 UNK 0.1742 5 C2 26.1520 -10.3890 1.9680 C.3 1 UNK 0.1583 6 H 25.4300 -10.4090 1.1390 H 1 UNK 0.0711 @BOND 1 1 2 2 2 2 5 1 3 3 5 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF03609_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2911 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.2065 3 O1 25.4770 -10.5070 3.2260 O.3 1 UNK -0.3503 4 C1 24.8190 -11.7750 3.3160 C.3 1 UNK 0.1741 5 C2 26.1520 -10.3890 1.9680 C.3 1 UNK 0.1537 6 C3 28.2020 -9.1660 2.9010 C.3 1 UNK 0.2480 7 O2 27.7620 -9.2800 4.2580 O.3 1 UNK -0.2118 8 H 25.4300 -10.4090 1.1390 H 1 UNK 0.0708 @BOND 1 1 2 2 2 2 5 1 3 2 6 1 4 3 5 1 5 3 4 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF03609_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2911 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.2064 3 O1 25.4770 -10.5070 3.2260 O.3 1 UNK -0.3432 4 C1 24.8190 -11.7750 3.3160 C.3 1 UNK 0.1747 5 C2 26.1520 -10.3890 1.9680 C.3 1 UNK 0.2085 6 C3 28.2020 -9.1660 2.9010 C.3 1 UNK 0.1902 7 O2 27.7620 -9.2800 4.2580 O.3 1 UNK -0.2196 8 H 28.8420 -8.2800 2.7810 H 1 UNK 0.0741 @BOND 1 1 2 2 2 2 5 1 3 2 6 1 4 3 5 1 5 3 4 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF03610_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2937 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.1791 3 O1 30.3060 -8.0990 3.4810 O.3 1 UNK -0.2199 4 C1 29.1000 -7.9220 2.7320 C.3 1 UNK 0.1894 5 C2 28.3730 -6.6540 3.2220 C.3 1 UNK 0.0387 6 C3 26.1520 -10.3890 1.9680 C.3 1 UNK 0.0412 7 C4 28.2020 -9.1660 2.9010 C.3 1 UNK 0.2383 8 O2 27.7620 -9.2800 4.2580 O.3 1 UNK -0.2124 9 H 25.4300 -10.4090 1.1390 H 1 UNK 0.0392 @BOND 1 1 2 2 2 2 6 1 3 2 7 1 4 3 4 1 5 4 7 1 6 4 5 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF03610_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.7990 -8.2160 1.2260 O.2 1 UNK -0.2937 2 C 27.0250 -9.1630 1.9630 C.2 1 UNK 0.1791 3 O1 30.3060 -8.0990 3.4810 O.3 1 UNK -0.2199 4 C1 29.1000 -7.9220 2.7320 C.3 1 UNK 0.1894 5 C2 28.3730 -6.6540 3.2220 C.3 1 UNK 0.0387 6 C3 26.1520 -10.3890 1.9680 C.3 1 UNK 0.0412 7 C4 28.2020 -9.1660 2.9010 C.3 1 UNK 0.2383 8 O2 27.7620 -9.2800 4.2580 O.3 1 UNK -0.2124 9 H 25.6340 -10.4800 2.9340 H 1 UNK 0.0392 @BOND 1 1 2 2 2 2 6 1 3 2 7 1 4 3 4 1 5 4 7 1 6 4 5 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF03611_H_10 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.6710 -8.5750 0.7930 C.3 1 UNK 0.1449 2 C1 8.8320 -8.6520 -0.4980 C.3 1 UNK 0.0675 3 C2 8.0400 -7.3380 -0.6410 C.3 1 UNK 0.1835 4 C3 7.1880 -7.1170 0.6270 C.3 1 UNK 0.1678 5 C4 8.1470 -7.1070 1.8350 C.3 1 UNK 0.1445 6 O 8.8310 -8.3630 1.9370 O.3 1 UNK -0.3536 7 C5 7.3510 -6.8470 3.1280 C.3 1 UNK 0.0347 8 O1 7.2410 -7.3600 -1.8270 O.3 1 UNK -0.2204 9 O2 6.2300 -8.1700 0.8120 O.3 1 UNK -0.3795 10 H 5.4340 -8.1120 0.0560 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 7 1 10 9 10 1 @MOLECULE FDBF03611_H_11 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.4220 -9.7840 0.9430 O.3 1 UNK -0.3795 2 C 13.8170 -10.3610 0.8350 C.3 1 UNK 0.1449 3 O1 13.1800 -9.0860 0.6740 O.3 1 UNK -0.3536 4 C1 12.4610 -8.7330 1.8630 C.3 1 UNK 0.1445 5 C2 11.2900 -9.7170 2.0850 C.3 1 UNK 0.1678 6 C3 11.9090 -11.1110 2.3030 C.3 1 UNK 0.1835 7 C4 12.7760 -11.4750 1.0820 C.3 1 UNK 0.0675 8 O2 10.8740 -12.0840 2.4670 O.3 1 UNK -0.2204 9 C5 11.9790 -7.2720 1.7860 C.3 1 UNK 0.0347 10 H 9.8450 -8.8550 0.8280 H 1 UNK 0.2105 @BOND 1 1 10 1 2 1 5 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 8 1 @MOLECULE FDBF03611_H_12 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.4220 -9.7840 0.9430 O.3 1 UNK -0.2178 2 C 13.8170 -10.3610 0.8350 C.3 1 UNK 0.0964 3 O1 13.1800 -9.0860 0.6740 O.3 1 UNK -0.3601 4 C1 12.4610 -8.7330 1.8630 C.3 1 UNK 0.1475 5 C2 11.2900 -9.7170 2.0850 C.3 1 UNK 0.2090 6 C3 11.9090 -11.1110 2.3030 C.3 1 UNK 0.1867 7 C4 12.7760 -11.4750 1.0820 C.3 1 UNK 0.0608 8 O2 10.8740 -12.0840 2.4670 O.3 1 UNK -0.2203 9 C5 11.9790 -7.2720 1.7860 C.3 1 UNK 0.0348 10 H 14.3940 -10.5830 -0.0750 H 1 UNK 0.0629 @BOND 1 1 5 1 2 2 10 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 8 1 @MOLECULE FDBF03611_H_13 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.9520 -10.8460 -1.0700 C.3 1 UNK 0.0964 2 C1 17.4320 -10.4310 0.3250 C.3 1 UNK 0.0608 3 C2 16.4890 -11.5170 0.8780 C.3 1 UNK 0.1867 4 C3 15.3870 -11.8110 -0.1600 C.3 1 UNK 0.2090 5 C4 16.0560 -12.1830 -1.4990 C.3 1 UNK 0.1475 6 O 16.8600 -11.0920 -1.9660 O.3 1 UNK -0.3601 7 C5 14.9750 -12.5100 -2.5450 C.3 1 UNK 0.0348 8 O1 17.2290 -12.7090 1.1550 O.3 1 UNK -0.2203 9 O2 14.5680 -10.6500 -0.3500 O.3 1 UNK -0.2178 10 H 18.5720 -10.0420 -1.4930 H 1 UNK 0.0629 @BOND 1 1 6 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 9 1 9 5 7 1 10 5 6 1 @MOLECULE FDBF03611_H_14 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.9520 -10.8460 -1.0700 C.3 1 UNK 0.1449 2 C1 17.4320 -10.4310 0.3250 C.3 1 UNK 0.0675 3 C2 16.4890 -11.5170 0.8780 C.3 1 UNK 0.1835 4 C3 15.3870 -11.8110 -0.1600 C.3 1 UNK 0.1678 5 C4 16.0560 -12.1830 -1.4990 C.3 1 UNK 0.1445 6 O 16.8600 -11.0920 -1.9660 O.3 1 UNK -0.3536 7 C5 14.9750 -12.5100 -2.5450 C.3 1 UNK 0.0347 8 O1 17.2290 -12.7090 1.1550 O.3 1 UNK -0.2204 9 O2 14.5680 -10.6500 -0.3500 O.3 1 UNK -0.3795 10 H 13.9910 -10.4280 0.5600 H 1 UNK 0.2105 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 9 1 8 5 7 1 9 5 6 1 10 9 10 1 @MOLECULE FDBF03611_H_15 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2790 -2.6240 -0.6120 O.3 1 UNK -0.3601 2 C 0.2370 -1.1920 -0.7190 C.3 1 UNK 0.0964 3 C1 -1.1920 -0.6330 -0.5450 C.3 1 UNK 0.0608 4 C2 -2.1720 -1.7490 -0.1320 C.3 1 UNK 0.1867 5 O1 -3.5030 -1.2300 -0.0750 O.3 1 UNK -0.2203 6 C3 -2.1090 -2.9170 -1.1370 C.3 1 UNK 0.2090 7 C4 -0.6430 -3.2170 -1.5350 C.3 1 UNK 0.1475 8 C5 -0.3820 -4.7300 -1.6650 C.3 1 UNK 0.0348 9 O2 -2.7500 -4.0560 -0.5520 O.3 1 UNK -0.2178 10 H 0.9000 -0.7310 0.0290 H 1 UNK 0.0629 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 10 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 9 6 9 1 10 7 8 1 @MOLECULE FDBF03611_H_16 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 26.2220 -17.6110 -0.1880 C.3 1 UNK 0.0964 2 O 26.7650 -17.5390 1.1370 O.3 1 UNK -0.3601 3 C1 26.2270 -18.5860 1.9550 C.3 1 UNK 0.1475 4 C2 26.6130 -19.9760 1.4050 C.3 1 UNK 0.2090 5 C3 26.1340 -20.1050 -0.0580 C.3 1 UNK 0.1867 6 C4 26.6750 -18.9140 -0.8710 C.3 1 UNK 0.0608 7 O1 25.9980 -20.9770 2.2210 O.3 1 UNK -0.2178 8 C5 26.7650 -18.4280 3.3890 C.3 1 UNK 0.0348 9 O2 26.5940 -21.3190 -0.6690 O.3 1 UNK -0.2203 10 H 26.5430 -16.7420 -0.7810 H 1 UNK 0.0629 @BOND 1 1 6 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 9 1 @MOLECULE FDBF03611_H_17 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 26.2220 -17.6110 -0.1880 C.3 1 UNK 0.1447 2 O 26.7650 -17.5390 1.1370 O.3 1 UNK -0.3535 3 C1 26.2270 -18.5860 1.9550 C.3 1 UNK 0.1479 4 C2 26.6130 -19.9760 1.4050 C.3 1 UNK 0.2055 5 C3 26.1340 -20.1050 -0.0580 C.3 1 UNK 0.1457 6 C4 26.6750 -18.9140 -0.8710 C.3 1 UNK 0.0640 7 O1 25.9980 -20.9770 2.2210 O.3 1 UNK -0.2179 8 C5 26.7650 -18.4280 3.3890 C.3 1 UNK 0.0349 9 O2 26.5940 -21.3190 -0.6690 O.3 1 UNK -0.3817 10 H 26.1100 -22.1940 -0.2110 H 1 UNK 0.2104 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 7 1 8 5 6 1 9 5 9 1 10 9 10 1 @MOLECULE FDBF03611_H_18 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 26.6400 -16.4800 -0.9610 O.3 1 UNK -0.3817 2 C 25.7710 -12.7960 -0.8250 C.3 1 UNK 0.1447 3 O1 25.0210 -13.0200 0.3770 O.3 1 UNK -0.3535 4 C1 23.9910 -13.9910 0.1510 C.3 1 UNK 0.1479 5 C2 24.5590 -15.3080 -0.4170 C.3 1 UNK 0.2055 6 C3 26.1020 -15.2770 -0.3970 C.3 1 UNK 0.1457 7 C4 26.6100 -14.0450 -1.1750 C.3 1 UNK 0.0640 8 O2 24.0950 -15.4810 -1.7590 O.3 1 UNK -0.2179 9 C5 23.2660 -14.2720 1.4800 C.3 1 UNK 0.0349 10 H 26.3190 -17.3490 -0.3670 H 1 UNK 0.2104 @BOND 1 1 6 1 2 1 10 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 8 1 9 5 6 1 10 6 7 1 @MOLECULE FDBF03611_H_19 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 13.2540 -6.5950 -0.6350 O.3 1 UNK -0.3817 2 C 16.6380 -5.3530 -1.7180 C.3 1 UNK 0.1479 3 C1 15.2610 -5.2370 -1.0220 C.3 1 UNK 0.2055 4 C2 14.6850 -6.6340 -0.6940 C.3 1 UNK 0.1457 5 C3 15.1050 -7.6590 -1.7650 C.3 1 UNK 0.0640 6 C4 16.6410 -7.6930 -1.9250 C.3 1 UNK 0.1447 7 O1 17.2910 -6.5640 -1.3210 O.3 1 UNK -0.3535 8 O2 15.3650 -4.4950 0.1980 O.3 1 UNK -0.2179 9 C5 17.5300 -4.1340 -1.4100 C.3 1 UNK 0.0349 10 H 12.9100 -6.0020 0.2250 H 1 UNK 0.2104 @BOND 1 1 4 1 2 1 10 1 3 2 9 1 4 2 7 1 5 2 3 1 6 3 4 1 7 3 8 1 8 4 5 1 9 5 6 1 10 6 7 1 @MOLECULE FDBF03611_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3930 -1.1090 0.6640 O.3 1 UNK -0.3601 2 C -2.6420 -1.5920 1.1760 C.3 1 UNK 0.1175 3 C1 -3.7950 -1.3940 0.1680 C.3 1 UNK 0.0651 4 C2 -3.4210 -1.8390 -1.2590 C.3 1 UNK 0.1867 5 O1 -3.4530 -3.2640 -1.3430 O.3 1 UNK -0.2203 6 C3 -2.0250 -1.3650 -1.6720 C.3 1 UNK 0.2050 7 O2 -2.0400 0.0440 -1.9030 O.3 1 UNK -0.2182 8 C4 -0.9950 -1.6740 -0.5840 C.3 1 UNK 0.1265 9 C5 -2.5090 -3.0320 1.6740 C.3 1 UNK 0.0321 10 H -0.0240 -1.2650 -0.8970 H 1 UNK 0.0655 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 9 6 8 1 10 8 10 1 @MOLECULE FDBF03611_H_20 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 25.9650 -22.4590 -0.0730 C.3 1 UNK 0.0963 2 O 24.5410 -22.3920 -0.2420 O.3 1 UNK -0.3601 3 C1 23.8990 -23.4660 0.4600 C.3 1 UNK 0.1475 4 C2 24.3310 -24.8240 -0.1320 C.3 1 UNK 0.2065 5 C3 25.8650 -24.9700 -0.0460 C.3 1 UNK 0.1589 6 C4 26.5210 -23.7460 -0.7140 C.3 1 UNK 0.0583 7 C5 26.3170 -25.0580 1.4250 C.3 1 UNK 0.0357 8 O1 26.2700 -26.1560 -0.7350 O.3 1 UNK -0.2229 9 O2 23.6920 -25.8970 0.5660 O.3 1 UNK -0.2179 10 C6 22.3730 -23.3070 0.3300 C.3 1 UNK 0.0348 11 H 26.4480 -21.5830 -0.5310 H 1 UNK 0.0629 @BOND 1 1 6 1 2 1 11 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 10 1 7 4 5 1 8 4 9 1 9 5 8 1 10 5 6 1 11 5 7 1 @MOLECULE FDBF03611_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3930 -1.1090 0.6640 O.3 1 UNK -0.3537 2 C -2.6420 -1.5920 1.1760 C.3 1 UNK 0.1140 3 C1 -3.7950 -1.3940 0.1680 C.3 1 UNK 0.0381 4 C2 -3.4210 -1.8390 -1.2590 C.3 1 UNK 0.1830 5 O1 -3.4530 -3.2640 -1.3430 O.3 1 UNK -0.2206 6 C3 -2.0250 -1.3650 -1.6720 C.3 1 UNK 0.2112 7 O2 -2.0400 0.0440 -1.9030 O.3 1 UNK -0.2177 8 C4 -0.9950 -1.6740 -0.5840 C.3 1 UNK 0.1774 9 C5 -2.5090 -3.0320 1.6740 C.3 1 UNK 0.0318 10 H -4.0690 -0.3290 0.1550 H 1 UNK 0.0365 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 10 1 7 4 6 1 8 4 5 1 9 6 7 1 10 6 8 1 @MOLECULE FDBF03611_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.7370 -6.9750 -0.1620 C.3 1 UNK 0.0964 2 O 12.3680 -6.2130 0.9970 O.3 1 UNK -0.3601 3 C1 11.2120 -5.4070 0.7340 C.3 1 UNK 0.1475 4 C2 9.9970 -6.3210 0.4800 C.3 1 UNK 0.2090 5 C3 10.2880 -7.2030 -0.7510 C.3 1 UNK 0.1867 6 C4 11.6090 -7.9630 -0.5270 C.3 1 UNK 0.0608 7 O1 10.3860 -6.3910 -1.9250 O.3 1 UNK -0.2203 8 C5 10.9390 -4.5160 1.9600 C.3 1 UNK 0.0348 9 O2 8.8080 -5.5390 0.3030 O.3 1 UNK -0.2178 10 H 13.6500 -7.5610 0.0220 H 1 UNK 0.0629 @BOND 1 1 6 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 9 1 9 5 7 1 10 5 6 1 @MOLECULE FDBF03611_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0520 -8.3820 -0.1900 O.3 1 UNK -0.3795 2 C 7.6440 -6.3670 0.4030 C.3 1 UNK 0.1449 3 O1 7.5320 -7.2590 -0.7140 O.3 1 UNK -0.3536 4 C1 6.4520 -8.1800 -0.5140 C.3 1 UNK 0.1445 5 C2 5.1010 -7.4360 -0.4380 C.3 1 UNK 0.1678 6 C3 5.1530 -6.3780 0.6840 C.3 1 UNK 0.1835 7 C4 6.3870 -5.4790 0.4820 C.3 1 UNK 0.0675 8 O2 5.2250 -7.0180 1.9620 O.3 1 UNK -0.2204 9 C5 6.4260 -9.1790 -1.6860 C.3 1 UNK 0.0347 10 H 3.0710 -7.8830 -0.1940 H 1 UNK 0.2105 @BOND 1 1 5 1 2 1 10 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 8 1 @MOLECULE FDBF03611_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5000 -7.1870 -1.4930 O.3 1 UNK -0.3601 2 C 2.7760 -7.7330 -0.1950 C.3 1 UNK 0.0964 3 C1 1.6920 -8.7570 0.1960 C.3 1 UNK 0.0608 4 C2 0.3210 -8.0550 0.2070 C.3 1 UNK 0.1867 5 C3 0.0840 -7.3840 -1.1590 C.3 1 UNK 0.2090 6 C4 1.2700 -6.4500 -1.4800 C.3 1 UNK 0.1475 7 C5 1.0590 -5.8050 -2.8630 C.3 1 UNK 0.0348 8 O1 -1.1310 -6.6310 -1.1130 O.3 1 UNK -0.2178 9 O2 -0.7050 -9.0180 0.4570 O.3 1 UNK -0.2203 10 H 3.7560 -8.2320 -0.1910 H 1 UNK 0.0629 @BOND 1 1 6 1 2 1 2 1 3 2 10 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 5 8 1 10 6 7 1 @MOLECULE FDBF03611_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK 0.0060 2 C1 9.3710 -9.4290 0.8050 C.3 1 UNK 0.1871 3 C2 9.1280 -10.8770 0.3310 C.3 1 UNK 0.0677 4 C3 10.3580 -11.3610 -0.4640 C.3 1 UNK 0.1449 5 O 11.5420 -11.3060 0.3450 O.3 1 UNK -0.3538 6 C4 11.8390 -9.9580 0.7390 C.3 1 UNK 0.1438 7 C5 10.6940 -9.3770 1.5940 C.3 1 UNK 0.2087 8 O1 10.9890 -8.0280 1.9700 O.3 1 UNK -0.2178 9 O2 8.3050 -8.9980 1.6550 O.3 1 UNK -0.2202 10 H 13.1320 -8.6520 -0.4220 H 1 UNK 0.0338 @BOND 1 1 10 1 2 1 6 1 3 2 3 1 4 2 7 1 5 2 9 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03611_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.1160 -9.0690 -0.4910 C.3 1 UNK 0.0349 2 C1 9.3710 -9.4290 0.8050 C.3 1 UNK 0.1830 3 C2 9.1280 -10.8770 0.3310 C.3 1 UNK 0.0405 4 C3 10.3580 -11.3610 -0.4640 C.3 1 UNK 0.1405 5 O 11.5420 -11.3060 0.3450 O.3 1 UNK -0.3538 6 C4 11.8390 -9.9580 0.7390 C.3 1 UNK 0.1480 7 C5 10.6940 -9.3770 1.5940 C.3 1 UNK 0.2087 8 O1 10.9890 -8.0280 1.9700 O.3 1 UNK -0.2178 9 O2 8.3050 -8.9980 1.6550 O.3 1 UNK -0.2206 10 H 8.2420 -10.9310 -0.3190 H 1 UNK 0.0366 @BOND 1 1 6 1 2 2 3 1 3 2 7 1 4 2 9 1 5 3 4 1 6 3 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03611_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.4700 0.5780 0.8910 O.3 1 UNK -0.3795 2 C -3.4920 -0.5660 0.1970 C.3 1 UNK 0.1449 3 O1 -3.8900 -0.0880 1.4900 O.3 1 UNK -0.3536 4 C1 -5.0890 0.6930 1.3990 C.3 1 UNK 0.1445 5 C2 -5.4040 1.2770 2.7890 C.3 1 UNK 0.0347 6 C3 -6.2630 -0.1950 0.9370 C.3 1 UNK 0.1678 7 C4 -5.9210 -0.7990 -0.4410 C.3 1 UNK 0.1835 8 C5 -4.5650 -1.5250 -0.3580 C.3 1 UNK 0.0675 9 O2 -5.8640 0.2310 -1.4320 O.3 1 UNK -0.2204 10 H -8.3480 -0.0750 0.7790 H 1 UNK 0.2105 @BOND 1 1 10 1 2 1 6 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 9 7 9 1 10 7 8 1 @MOLECULE FDBF03611_H_9 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.6710 -8.5750 0.7930 C.3 1 UNK 0.0964 2 C1 8.8320 -8.6520 -0.4980 C.3 1 UNK 0.0608 3 C2 8.0400 -7.3380 -0.6410 C.3 1 UNK 0.1867 4 C3 7.1880 -7.1170 0.6270 C.3 1 UNK 0.2090 5 C4 8.1470 -7.1070 1.8350 C.3 1 UNK 0.1475 6 O 8.8310 -8.3630 1.9370 O.3 1 UNK -0.3601 7 C5 7.3510 -6.8470 3.1280 C.3 1 UNK 0.0348 8 O1 7.2410 -7.3600 -1.8270 O.3 1 UNK -0.2203 9 O2 6.2300 -8.1700 0.8120 O.3 1 UNK -0.2178 10 H 10.2480 -9.5050 0.9080 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 9 1 8 4 5 1 9 5 6 1 10 5 7 1 @MOLECULE FDBF03612_H_10 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.1510 -3.8850 -0.2630 C.3 1 UNK 0.1422 2 C1 17.0680 -5.3710 -0.6610 C.3 1 UNK 0.0346 3 C2 15.8800 -6.0310 0.0650 C.3 1 UNK 0.0343 4 C3 14.5950 -5.2350 -0.2320 C.3 1 UNK 0.1375 5 C4 14.8280 -3.7580 0.1640 C.3 1 UNK 0.1419 6 C5 13.5920 -2.8920 -0.1440 C.3 1 UNK 0.0346 7 O 15.9230 -3.2200 -0.5890 O.3 1 UNK -0.3538 8 O1 13.5200 -5.8530 0.4920 O.3 1 UNK -0.3820 9 H 12.5440 -5.4640 0.1680 H 1 UNK 0.2104 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 7 1 8 5 6 1 9 8 9 1 @MOLECULE FDBF03612_H_11 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5680 -6.5810 0.1850 O.3 1 UNK -0.3820 2 C -4.7310 -5.7400 0.1930 C.3 1 UNK 0.1375 3 C1 -5.3070 -5.4740 -1.2180 C.3 1 UNK 0.1419 4 C2 -5.6780 -6.7820 -1.9420 C.3 1 UNK 0.0346 5 O1 -6.5030 -4.6960 -1.0990 O.3 1 UNK -0.3538 6 C3 -6.2340 -3.3950 -0.5620 C.3 1 UNK 0.1422 7 C4 -5.6460 -3.5080 0.8610 C.3 1 UNK 0.0346 8 C5 -4.3770 -4.3840 0.8330 C.3 1 UNK 0.0343 9 H -3.8460 -7.6240 -0.0300 H 1 UNK 0.2104 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03612_H_12 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8110 2.3460 -1.5600 O.3 1 UNK -0.3603 2 C 4.3120 1.8090 -0.3270 C.3 1 UNK 0.0938 3 C1 2.8310 2.1910 -0.1330 C.3 1 UNK 0.0278 4 C2 2.7150 3.7260 -0.0840 C.3 1 UNK 0.0350 5 C3 3.3200 4.2710 -1.3970 C.3 1 UNK 0.1788 6 O1 3.2530 5.6990 -1.4690 O.3 1 UNK -0.2205 7 C4 4.7770 3.7800 -1.5380 C.3 1 UNK 0.1450 8 C5 5.3800 4.3110 -2.8510 C.3 1 UNK 0.0347 9 C6 1.2210 4.0970 0.0060 C.3 1 UNK 0.0028 10 H 4.3960 0.7120 -0.3260 H 1 UNK 0.0628 @BOND 1 1 7 1 2 1 2 1 3 2 10 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 7 1 9 5 6 1 10 7 8 1 @MOLECULE FDBF03612_H_13 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8110 2.3460 -1.5600 O.3 1 UNK -0.3537 2 C 4.3120 1.8090 -0.3270 C.3 1 UNK 0.1419 3 C1 2.8310 2.1910 -0.1330 C.3 1 UNK 0.0307 4 C2 2.7150 3.7260 -0.0840 C.3 1 UNK 0.0140 5 C3 3.3200 4.2710 -1.3970 C.3 1 UNK 0.1752 6 O1 3.2530 5.6990 -1.4690 O.3 1 UNK -0.2209 7 C4 4.7770 3.7800 -1.5380 C.3 1 UNK 0.1452 8 C5 5.3800 4.3110 -2.8510 C.3 1 UNK 0.0348 9 C6 1.2210 4.0970 0.0060 C.3 1 UNK -0.0016 10 H 3.2600 4.0680 0.8080 H 1 UNK 0.0344 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 4 10 1 8 5 7 1 9 5 6 1 10 7 8 1 @MOLECULE FDBF03612_H_14 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.3630 -1.9480 -0.5390 O.3 1 UNK -0.3603 2 C 10.5430 -0.6230 -0.0180 C.3 1 UNK 0.1239 3 C1 12.0480 -0.3150 0.1060 C.3 1 UNK 0.1750 4 O1 12.2250 1.0010 0.6360 O.3 1 UNK -0.2209 5 C2 12.6950 -1.3420 1.0560 C.3 1 UNK 0.0376 6 C3 12.3870 -2.7680 0.5580 C.3 1 UNK 0.0322 7 C4 10.8640 -2.9280 0.3800 C.3 1 UNK 0.1150 8 C5 10.5700 -4.3340 -0.1740 C.3 1 UNK 0.0320 9 H 10.0850 0.1170 -0.6900 H 1 UNK 0.0654 @BOND 1 1 2 1 2 1 7 1 3 2 9 1 4 2 3 1 5 3 4 1 6 3 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03612_H_15 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5930 0.3280 0.7040 O.3 1 UNK -0.3561 2 C -5.2790 1.5550 1.0020 C.3 1 UNK 0.0894 3 C1 -6.7960 1.3000 1.2160 C.3 1 UNK 0.0053 4 C2 -7.4310 0.4440 0.1140 C.3 1 UNK 0.0336 5 C3 -6.5760 -0.7930 -0.1690 C.3 1 UNK 0.1812 6 O1 -7.0860 -1.4900 -1.3010 O.3 1 UNK -0.2205 7 C4 -5.1080 -0.4250 -0.3930 C.3 1 UNK 0.1746 8 C5 -4.6320 2.0810 2.2970 C.3 1 UNK 0.0293 9 C6 -5.0040 2.5940 -0.0990 C.3 1 UNK 0.0293 10 H -6.9650 0.7850 2.1730 H 1 UNK 0.0339 @BOND 1 1 7 1 2 1 2 1 3 2 9 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 10 1 8 4 5 1 9 5 6 1 10 5 7 1 @MOLECULE FDBF03612_H_16 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5930 0.3280 0.7040 O.3 1 UNK -0.3559 2 C -5.2790 1.5550 1.0020 C.3 1 UNK 0.0928 3 C1 -6.7960 1.3000 1.2160 C.3 1 UNK 0.0256 4 C2 -7.4310 0.4440 0.1140 C.3 1 UNK 0.0130 5 C3 -6.5760 -0.7930 -0.1690 C.3 1 UNK 0.1775 6 O1 -7.0860 -1.4900 -1.3010 O.3 1 UNK -0.2208 7 C4 -5.1080 -0.4250 -0.3930 C.3 1 UNK 0.1743 8 C5 -4.6320 2.0810 2.2970 C.3 1 UNK 0.0296 9 C6 -5.0040 2.5940 -0.0990 C.3 1 UNK 0.0296 10 H -7.5380 1.0320 -0.8090 H 1 UNK 0.0342 @BOND 1 1 7 1 2 1 2 1 3 2 9 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 10 1 8 4 5 1 9 5 6 1 10 5 7 1 @MOLECULE FDBF03612_H_17 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5930 0.3280 0.7040 O.3 1 UNK -0.3626 2 C -5.2790 1.5550 1.0020 C.3 1 UNK 0.0926 3 C1 -6.7960 1.3000 1.2160 C.3 1 UNK 0.0299 4 C2 -7.4310 0.4440 0.1140 C.3 1 UNK 0.0375 5 C3 -6.5760 -0.7930 -0.1690 C.3 1 UNK 0.1750 6 O1 -7.0860 -1.4900 -1.3010 O.3 1 UNK -0.2209 7 C4 -5.1080 -0.4250 -0.3930 C.3 1 UNK 0.1238 8 C5 -4.6320 2.0810 2.2970 C.3 1 UNK 0.0296 9 C6 -5.0040 2.5940 -0.0990 C.3 1 UNK 0.0296 10 H -4.5120 -1.3410 -0.5180 H 1 UNK 0.0654 @BOND 1 1 7 1 2 1 2 1 3 2 9 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 7 1 10 7 10 1 @MOLECULE FDBF03612_H_18 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1350 -11.5550 0.3470 C.3 1 UNK 0.1239 2 C1 8.2910 -12.4800 -0.0870 C.3 1 UNK 0.1750 3 O 7.7770 -13.6310 -0.7640 O.3 1 UNK -0.2209 4 C2 9.1010 -12.9250 1.1470 C.3 1 UNK 0.0376 5 C3 9.5640 -11.6780 1.9270 C.3 1 UNK 0.0322 6 C4 8.3350 -10.8080 2.2580 C.3 1 UNK 0.1150 7 O1 7.6540 -10.4180 1.0560 O.3 1 UNK -0.3603 8 C5 8.7950 -9.5450 3.0090 C.3 1 UNK 0.0320 9 H 6.6190 -11.2200 -0.5650 H 1 UNK 0.0654 @BOND 1 1 9 1 2 1 2 1 3 1 7 1 4 2 3 1 5 2 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 1 @MOLECULE FDBF03612_H_19 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1350 -11.5550 0.3470 C.3 1 UNK 0.1744 2 C1 8.2910 -12.4800 -0.0870 C.3 1 UNK 0.1775 3 O 7.7770 -13.6310 -0.7640 O.3 1 UNK -0.2208 4 C2 9.1010 -12.9250 1.1470 C.3 1 UNK 0.0131 5 C3 9.5640 -11.6780 1.9270 C.3 1 UNK 0.0279 6 C4 8.3350 -10.8080 2.2580 C.3 1 UNK 0.1152 7 O1 7.6540 -10.4180 1.0560 O.3 1 UNK -0.3536 8 C5 8.7950 -9.5450 3.0090 C.3 1 UNK 0.0320 9 H 9.9500 -13.5550 0.8450 H 1 UNK 0.0342 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 1 @MOLECULE FDBF03612_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7880 -3.2840 -2.0480 O.3 1 UNK -0.3603 2 C 3.4600 -1.9780 -1.5480 C.3 1 UNK 0.1239 3 C1 1.9480 -1.8610 -1.2760 C.3 1 UNK 0.1750 4 O1 1.2230 -2.0370 -2.4970 O.3 1 UNK -0.2209 5 C2 1.5340 -2.9370 -0.2510 C.3 1 UNK 0.0376 6 C3 1.9650 -4.3200 -0.7800 C.3 1 UNK 0.0322 7 C4 3.4770 -4.2990 -1.0820 C.3 1 UNK 0.1150 8 C5 3.9050 -5.6720 -1.6310 C.3 1 UNK 0.0320 9 H 4.0080 -1.7640 -0.6180 H 1 UNK 0.0654 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03612_H_20 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6300 -16.5130 -1.1310 C.3 1 UNK 0.0140 2 C1 5.5660 -15.2420 -1.9990 C.3 1 UNK 0.0307 3 C2 4.3390 -14.3880 -1.6090 C.3 1 UNK 0.1419 4 O 3.4450 -15.0990 -0.7330 O.3 1 UNK -0.3537 5 C3 3.0910 -16.3800 -1.2710 C.3 1 UNK 0.1452 6 C4 4.3220 -17.3080 -1.3610 C.3 1 UNK 0.1752 7 O1 4.3290 -17.9280 -2.6500 O.3 1 UNK -0.2209 8 C5 2.0280 -17.0390 -0.3740 C.3 1 UNK 0.0348 9 C6 6.8550 -17.3490 -1.5550 C.3 1 UNK -0.0016 10 H 5.7270 -16.2060 -0.0790 H 1 UNK 0.0344 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 1 10 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 8 1 10 6 7 1 @MOLECULE FDBF03612_H_21 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.2540 1.0480 2.1860 O.3 1 UNK -0.3536 2 C 6.9670 1.5600 2.5520 C.3 1 UNK 0.1152 3 C1 6.7220 2.9860 2.0100 C.3 1 UNK 0.0279 4 C2 7.0810 3.1070 0.5090 C.3 1 UNK 0.0131 5 C3 8.4130 2.4010 0.1950 C.3 1 UNK 0.1775 6 O1 8.6040 2.3860 -1.2230 O.3 1 UNK -0.2208 7 C4 8.3480 0.9690 0.7630 C.3 1 UNK 0.1744 8 C5 6.8250 1.5580 4.0850 C.3 1 UNK 0.0320 9 H 7.1290 4.1550 0.1750 H 1 UNK 0.0342 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 7 1 @MOLECULE FDBF03612_H_22 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.2540 1.0480 2.1860 O.3 1 UNK -0.3539 2 C 6.9670 1.5600 2.5520 C.3 1 UNK 0.1115 3 C1 6.7220 2.9860 2.0100 C.3 1 UNK 0.0075 4 C2 7.0810 3.1070 0.5090 C.3 1 UNK 0.0337 5 C3 8.4130 2.4010 0.1950 C.3 1 UNK 0.1812 6 O1 8.6040 2.3860 -1.2230 O.3 1 UNK -0.2205 7 C4 8.3480 0.9690 0.7630 C.3 1 UNK 0.1747 8 C5 6.8250 1.5580 4.0850 C.3 1 UNK 0.0317 9 H 5.6780 3.2840 2.1870 H 1 UNK 0.0340 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 5 7 1 @MOLECULE FDBF03612_H_23 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.0260 6.6680 1.2720 O.3 1 UNK -0.3537 2 C 9.6180 5.7840 0.2170 C.3 1 UNK 0.1419 3 C1 8.0900 5.8340 -0.0130 C.3 1 UNK 0.0307 4 C2 7.4010 6.8230 0.9490 C.3 1 UNK 0.0140 5 C3 8.1230 8.1870 0.8650 C.3 1 UNK 0.1752 6 O1 7.5890 9.0950 1.8340 O.3 1 UNK -0.2209 7 C4 9.6590 8.0200 0.9690 C.3 1 UNK 0.1452 8 C5 10.2730 8.9700 2.0160 C.3 1 UNK 0.0348 9 C6 7.4740 6.2710 2.3870 C.3 1 UNK -0.0016 10 H 6.3410 6.9340 0.6790 H 1 UNK 0.0344 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 10 1 6 4 5 1 7 4 9 1 8 5 7 1 9 5 6 1 10 7 8 1 @MOLECULE FDBF03612_H_24 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.0260 6.6680 1.2720 O.3 1 UNK -0.3603 2 C 9.6180 5.7840 0.2170 C.3 1 UNK 0.0938 3 C1 8.0900 5.8340 -0.0130 C.3 1 UNK 0.0278 4 C2 7.4010 6.8230 0.9490 C.3 1 UNK 0.0350 5 C3 8.1230 8.1870 0.8650 C.3 1 UNK 0.1788 6 O1 7.5890 9.0950 1.8340 O.3 1 UNK -0.2205 7 C4 9.6590 8.0200 0.9690 C.3 1 UNK 0.1450 8 C5 10.2730 8.9700 2.0160 C.3 1 UNK 0.0347 9 C6 7.4740 6.2710 2.3870 C.3 1 UNK 0.0028 10 H 9.8860 4.7440 0.4530 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 10 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 7 1 9 5 6 1 10 7 8 1 @MOLECULE FDBF03612_H_25 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9740 9.7980 -0.6950 C.3 1 UNK 0.0938 2 C1 -8.2240 11.2900 -0.3880 C.3 1 UNK 0.0278 3 C2 -7.0180 12.1800 -0.7480 C.3 1 UNK 0.0350 4 C3 -6.5400 11.8290 -2.1760 C.3 1 UNK 0.1788 5 C4 -6.3620 10.3050 -2.3290 C.3 1 UNK 0.1450 6 O -7.6010 9.6370 -2.0680 O.3 1 UNK -0.3603 7 C5 -5.9030 9.9820 -3.7630 C.3 1 UNK 0.0347 8 O1 -5.2990 12.4800 -2.4640 O.3 1 UNK -0.2205 9 C6 -5.8920 11.9370 0.2790 C.3 1 UNK 0.0028 10 H -8.9290 9.2800 -0.5240 H 1 UNK 0.0628 @BOND 1 1 6 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 9 1 7 4 8 1 8 4 5 1 9 5 7 1 10 5 6 1 @MOLECULE FDBF03612_H_26 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9740 9.7980 -0.6950 C.3 1 UNK 0.1419 2 C1 -8.2240 11.2900 -0.3880 C.3 1 UNK 0.0307 3 C2 -7.0180 12.1800 -0.7480 C.3 1 UNK 0.0140 4 C3 -6.5400 11.8290 -2.1760 C.3 1 UNK 0.1752 5 C4 -6.3620 10.3050 -2.3290 C.3 1 UNK 0.1452 6 O -7.6010 9.6370 -2.0680 O.3 1 UNK -0.3537 7 C5 -5.9030 9.9820 -3.7630 C.3 1 UNK 0.0348 8 O1 -5.2990 12.4800 -2.4640 O.3 1 UNK -0.2209 9 C6 -5.8920 11.9370 0.2790 C.3 1 UNK -0.0016 10 H -7.3730 13.2190 -0.6830 H 1 UNK 0.0344 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 10 1 6 3 9 1 7 4 8 1 8 4 5 1 9 5 7 1 10 5 6 1 @MOLECULE FDBF03612_H_27 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 16.6380 -5.3530 -1.7180 C.3 1 UNK 0.1452 2 C1 15.2610 -5.2370 -1.0220 C.3 1 UNK 0.1750 3 C2 14.6850 -6.6340 -0.6940 C.3 1 UNK 0.0131 4 C3 15.1050 -7.6590 -1.7650 C.3 1 UNK 0.0304 5 C4 16.6410 -7.6930 -1.9250 C.3 1 UNK 0.1419 6 O 17.2910 -6.5640 -1.3210 O.3 1 UNK -0.3537 7 O1 15.3650 -4.4950 0.1980 O.3 1 UNK -0.2209 8 C5 17.5300 -4.1340 -1.4100 C.3 1 UNK 0.0348 9 H 13.5870 -6.6040 -0.6490 H 1 UNK 0.0342 @BOND 1 1 8 1 2 1 6 1 3 1 2 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 9 1 8 4 5 1 9 5 6 1 @MOLECULE FDBF03612_H_28 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 16.6380 -5.3530 -1.7180 C.3 1 UNK 0.1450 2 C1 15.2610 -5.2370 -1.0220 C.3 1 UNK 0.1789 3 C2 14.6850 -6.6340 -0.6940 C.3 1 UNK 0.0376 4 C3 15.1050 -7.6590 -1.7650 C.3 1 UNK 0.0279 5 C4 16.6410 -7.6930 -1.9250 C.3 1 UNK 0.0938 6 O 17.2910 -6.5640 -1.3210 O.3 1 UNK -0.3603 7 O1 15.3650 -4.4950 0.1980 O.3 1 UNK -0.2205 8 C5 17.5300 -4.1340 -1.4100 C.3 1 UNK 0.0347 9 H 17.0350 -8.6230 -1.4900 H 1 UNK 0.0628 @BOND 1 1 8 1 2 1 6 1 3 1 2 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 9 1 9 5 6 1 @MOLECULE FDBF03612_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7880 -3.2840 -2.0480 O.3 1 UNK -0.3536 2 C 3.4600 -1.9780 -1.5480 C.3 1 UNK 0.1744 3 C1 1.9480 -1.8610 -1.2760 C.3 1 UNK 0.1775 4 O1 1.2230 -2.0370 -2.4970 O.3 1 UNK -0.2208 5 C2 1.5340 -2.9370 -0.2510 C.3 1 UNK 0.0131 6 C3 1.9650 -4.3200 -0.7800 C.3 1 UNK 0.0279 7 C4 3.4770 -4.2990 -1.0820 C.3 1 UNK 0.1152 8 C5 3.9050 -5.6720 -1.6310 C.3 1 UNK 0.0320 9 H 0.4500 -2.9080 -0.0680 H 1 UNK 0.0342 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 5 1 6 5 6 1 7 5 9 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03612_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8560 1.2840 0.0150 O.3 1 UNK -0.3603 2 C 3.2570 1.5800 0.0440 C.3 1 UNK 0.0938 3 C1 3.4690 3.0880 -0.2050 C.3 1 UNK 0.0278 4 C2 2.7790 3.9050 0.9040 C.3 1 UNK 0.0350 5 C3 1.2920 3.4820 0.9520 C.3 1 UNK 0.1788 6 O1 0.6130 4.1040 2.0480 O.3 1 UNK -0.2205 7 C4 1.1760 1.9480 1.0880 C.3 1 UNK 0.1450 8 C5 -0.3090 1.5420 1.0660 C.3 1 UNK 0.0347 9 C6 3.4750 3.5980 2.2480 C.3 1 UNK 0.0028 10 H 3.7540 0.9670 -0.7220 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 7 1 3 2 10 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 7 1 9 5 6 1 10 7 8 1 @MOLECULE FDBF03612_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2470 -0.3440 -0.9890 C.3 1 UNK 0.1750 2 C1 1.9770 -0.6410 -0.1560 C.3 1 UNK 0.1239 3 O 1.9440 -2.0080 0.2810 O.3 1 UNK -0.3603 4 C2 3.0380 -2.2780 1.1670 C.3 1 UNK 0.1150 5 C3 4.4050 -2.0360 0.4900 C.3 1 UNK 0.0322 6 C4 4.2130 -1.5460 -0.9610 C.3 1 UNK 0.0376 7 C5 2.9600 -3.7400 1.6440 C.3 1 UNK 0.0320 8 O1 2.9220 -0.0350 -2.3480 O.3 1 UNK -0.2209 9 H 1.0670 -0.4200 -0.7330 H 1 UNK 0.0654 @BOND 1 1 8 1 2 1 6 1 3 1 2 1 4 2 9 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 @MOLECULE FDBF03612_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2470 -0.3440 -0.9890 C.3 1 UNK 0.1775 2 C1 1.9770 -0.6410 -0.1560 C.3 1 UNK 0.1744 3 O 1.9440 -2.0080 0.2810 O.3 1 UNK -0.3536 4 C2 3.0380 -2.2780 1.1670 C.3 1 UNK 0.1152 5 C3 4.4050 -2.0360 0.4900 C.3 1 UNK 0.0279 6 C4 4.2130 -1.5460 -0.9610 C.3 1 UNK 0.0131 7 C5 2.9600 -3.7400 1.6440 C.3 1 UNK 0.0320 8 O1 2.9220 -0.0350 -2.3480 O.3 1 UNK -0.2208 9 H 5.1710 -1.2840 -1.4340 H 1 UNK 0.0342 @BOND 1 1 8 1 2 1 6 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 7 1 8 5 6 1 9 6 9 1 @MOLECULE FDBF03612_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6320 1.3130 -1.4850 O.3 1 UNK -0.3603 2 C 5.8990 1.5110 -0.0900 C.3 1 UNK 0.0938 3 C1 6.1470 3.0050 0.1950 C.3 1 UNK 0.0279 4 C2 4.8910 3.8020 -0.2080 C.3 1 UNK 0.0376 5 C3 4.5500 3.4980 -1.6790 C.3 1 UNK 0.1789 6 O1 3.3170 4.1380 -2.0190 O.3 1 UNK -0.2205 7 C4 4.4170 1.9720 -1.8650 C.3 1 UNK 0.1450 8 C5 4.1190 1.6570 -3.3430 C.3 1 UNK 0.0347 9 H 6.7880 0.9360 0.2080 H 1 UNK 0.0628 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 8 1 @MOLECULE FDBF03612_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6320 1.3130 -1.4850 O.3 1 UNK -0.3537 2 C 5.8990 1.5110 -0.0900 C.3 1 UNK 0.1419 3 C1 6.1470 3.0050 0.1950 C.3 1 UNK 0.0304 4 C2 4.8910 3.8020 -0.2080 C.3 1 UNK 0.0131 5 C3 4.5500 3.4980 -1.6790 C.3 1 UNK 0.1750 6 O1 3.3170 4.1380 -2.0190 O.3 1 UNK -0.2209 7 C4 4.4170 1.9720 -1.8650 C.3 1 UNK 0.1452 8 C5 4.1190 1.6570 -3.3430 C.3 1 UNK 0.0348 9 H 5.0740 4.8800 -0.0870 H 1 UNK 0.0342 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 7 1 9 7 8 1 @MOLECULE FDBF03612_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -13.4190 -1.4450 -0.4860 C.3 1 UNK 0.0938 2 O -13.5920 -0.6020 -1.6330 O.3 1 UNK -0.3603 3 C1 -14.8280 0.1200 -1.5460 C.3 1 UNK 0.1450 4 C2 -14.9330 1.0730 -2.7510 C.3 1 UNK 0.0347 5 C3 -16.0260 -0.8530 -1.5470 C.3 1 UNK 0.1789 6 O1 -17.2450 -0.1100 -1.4650 O.3 1 UNK -0.2205 7 C4 -15.8940 -1.8350 -0.3620 C.3 1 UNK 0.0376 8 C5 -14.5190 -2.5230 -0.4550 C.3 1 UNK 0.0279 9 H -12.4370 -1.9380 -0.5230 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 9 1 3 1 8 1 4 2 3 1 5 3 4 1 6 3 5 1 7 5 6 1 8 5 7 1 9 7 8 1 @MOLECULE FDBF03612_H_9 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -13.4190 -1.4450 -0.4860 C.3 1 UNK 0.1419 2 O -13.5920 -0.6020 -1.6330 O.3 1 UNK -0.3537 3 C1 -14.8280 0.1200 -1.5460 C.3 1 UNK 0.1452 4 C2 -14.9330 1.0730 -2.7510 C.3 1 UNK 0.0348 5 C3 -16.0260 -0.8530 -1.5470 C.3 1 UNK 0.1750 6 O1 -17.2450 -0.1100 -1.4650 O.3 1 UNK -0.2209 7 C4 -15.8940 -1.8350 -0.3620 C.3 1 UNK 0.0131 8 C5 -14.5190 -2.5230 -0.4550 C.3 1 UNK 0.0304 9 H -16.6730 -2.6110 -0.4050 H 1 UNK 0.0342 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 3 5 1 6 5 6 1 7 5 7 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF03613_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0480 -4.3900 -0.2690 C.1 1 UNK -0.0783 2 C1 3.7090 -5.3770 -0.8630 C.1 1 UNK -0.0142 3 C2 3.6920 -1.9190 -0.0290 C.3 1 UNK -0.0094 4 C3 4.3160 -0.6750 0.6800 C.3 1 UNK -0.0035 5 C4 4.4670 -3.1800 0.4590 C.3 1 UNK 0.0728 6 H 2.6030 -1.9920 0.1110 H 1 UNK 0.0325 @BOND 1 1 2 3 2 1 5 1 3 3 6 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF03613_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0480 -4.3900 -0.2690 C.1 1 UNK -0.0779 2 C1 3.7090 -5.3770 -0.8630 C.1 1 UNK -0.0141 3 C2 3.6920 -1.9190 -0.0290 C.3 1 UNK 0.0095 4 C3 4.3160 -0.6750 0.6800 C.3 1 UNK -0.0253 5 C4 4.4670 -3.1800 0.4590 C.3 1 UNK 0.0767 6 H 3.9130 0.2790 0.3090 H 1 UNK 0.0313 @BOND 1 1 2 3 2 1 5 1 3 3 5 1 4 3 4 1 5 4 6 1 @MOLECULE FDBF03614_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3410 -1.8650 -0.5840 C.ar 1 UNK -0.0225 2 C1 5.4070 -0.8300 -0.4890 C.ar 1 UNK -0.0041 3 C2 5.8420 0.4960 -0.4120 C.ar 1 UNK 0.0043 4 C3 7.2090 0.7890 -0.4350 C.ar 1 UNK 0.0566 5 C4 8.1390 -0.2490 -0.5360 C.ar 1 UNK 0.0043 6 C5 7.7070 -1.5750 -0.6120 C.ar 1 UNK -0.0041 7 C6 5.6520 -3.8460 0.7690 C.3 1 UNK -0.0217 8 C7 5.8700 -3.3120 -0.6590 C.3 1 UNK 0.0218 9 O 6.8550 3.1110 -0.2630 O.2 1 UNK -0.2667 10 C8 7.6860 2.2210 -0.3510 C.2 1 UNK 0.2842 11 N 9.0110 2.4660 -0.3770 N.am 1 UNK -0.0837 12 H 4.9860 -4.7210 0.7330 H 1 UNK 0.0316 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 10 1 8 5 6 ar 9 7 8 1 10 7 12 1 11 9 10 2 12 10 11 am @MOLECULE FDBF03614_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3410 -1.8650 -0.5840 C.ar 1 UNK -0.0222 2 C1 5.4070 -0.8300 -0.4890 C.ar 1 UNK -0.0041 3 C2 5.8420 0.4960 -0.4120 C.ar 1 UNK 0.0042 4 C3 7.2090 0.7890 -0.4350 C.ar 1 UNK 0.0548 5 C4 8.1390 -0.2490 -0.5360 C.ar 1 UNK 0.0042 6 C5 7.7070 -1.5750 -0.6120 C.ar 1 UNK -0.0041 7 C6 5.6520 -3.8460 0.7690 C.3 1 UNK 0.0050 8 C7 5.8700 -3.3120 -0.6590 C.3 1 UNK 0.0264 9 O 6.8550 3.1110 -0.2630 O.2 1 UNK -0.2686 10 C8 7.6860 2.2210 -0.3510 C.2 1 UNK 0.2614 11 N 9.0110 2.4660 -0.3770 N.am 1 UNK -0.2301 12 H 9.3650 3.5060 -0.3180 H 1 UNK 0.1731 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 10 1 8 5 6 ar 9 7 8 1 10 9 10 2 11 10 11 am 12 11 12 1 @MOLECULE FDBF03614_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4550 -2.8800 1.6940 O.2 1 UNK -0.2686 2 C -2.0150 -2.3040 0.7030 C.2 1 UNK 0.2614 3 N -2.7960 -1.6990 -0.2730 N.am 1 UNK -0.2301 4 C1 3.6920 -1.9190 -0.0290 C.3 1 UNK 0.0264 5 C2 4.3160 -0.6750 0.6800 C.3 1 UNK 0.0050 6 C3 2.2160 -2.0170 0.1600 C.ar 1 UNK -0.0222 7 C4 1.3670 -1.9760 -0.9460 C.ar 1 UNK -0.0041 8 C5 -0.0130 -2.0700 -0.7690 C.ar 1 UNK 0.0042 9 C6 -0.5440 -2.2040 0.5140 C.ar 1 UNK 0.0548 10 C7 0.3050 -2.2460 1.6200 C.ar 1 UNK 0.0042 11 C8 1.6850 -2.1520 1.4430 C.ar 1 UNK -0.0041 12 H -3.8950 -1.6920 -0.2310 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 12 1 5 4 6 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03614_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4550 -2.8800 1.6940 O.2 1 UNK -0.2667 2 C -2.0150 -2.3040 0.7030 C.2 1 UNK 0.2842 3 N -2.7960 -1.6990 -0.2730 N.am 1 UNK -0.0837 4 C1 3.6920 -1.9190 -0.0290 C.3 1 UNK 0.0001 5 C2 4.3160 -0.6750 0.6800 C.3 1 UNK 0.0001 6 C3 2.2160 -2.0170 0.1600 C.ar 1 UNK -0.0264 7 C4 1.3670 -1.9760 -0.9460 C.ar 1 UNK -0.0044 8 C5 -0.0130 -2.0700 -0.7690 C.ar 1 UNK 0.0043 9 C6 -0.5440 -2.2040 0.5140 C.ar 1 UNK 0.0566 10 C7 0.3050 -2.2460 1.6200 C.ar 1 UNK 0.0043 11 C8 1.6850 -2.1520 1.4430 C.ar 1 UNK -0.0044 12 H 4.2390 -2.8090 0.3150 H 1 UNK 0.0361 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 4 6 1 5 4 12 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03614_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4550 -2.8800 1.6940 O.2 1 UNK -0.2686 2 C -2.0150 -2.3040 0.7030 C.2 1 UNK 0.2614 3 N -2.7960 -1.6990 -0.2730 N.am 1 UNK -0.2301 4 C1 3.6920 -1.9190 -0.0290 C.3 1 UNK 0.0224 5 C2 4.3160 -0.6750 0.6800 C.3 1 UNK 0.0047 6 C3 2.2160 -2.0170 0.1600 C.ar 1 UNK -0.0225 7 C4 1.3670 -1.9760 -0.9460 C.ar 1 UNK -0.0041 8 C5 -0.0130 -2.0700 -0.7690 C.ar 1 UNK 0.0042 9 C6 -0.5440 -2.2040 0.5140 C.ar 1 UNK 0.0548 10 C7 0.3050 -2.2460 1.6200 C.ar 1 UNK 0.0042 11 C8 1.6850 -2.1520 1.4430 C.ar 1 UNK -0.0041 12 C9 4.4670 -3.1800 0.4590 C.3 1 UNK 0.0047 13 H -3.8950 -1.6920 -0.2310 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 13 1 5 4 6 1 6 4 12 1 7 4 5 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03614_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4550 -2.8800 1.6940 O.2 1 UNK -0.2667 2 C -2.0150 -2.3040 0.7030 C.2 1 UNK 0.2842 3 N -2.7960 -1.6990 -0.2730 N.am 1 UNK -0.0837 4 C1 3.6920 -1.9190 -0.0290 C.3 1 UNK 0.0181 5 C2 4.3160 -0.6750 0.6800 C.3 1 UNK -0.0220 6 C3 2.2160 -2.0170 0.1600 C.ar 1 UNK -0.0228 7 C4 1.3670 -1.9760 -0.9460 C.ar 1 UNK -0.0041 8 C5 -0.0130 -2.0700 -0.7690 C.ar 1 UNK 0.0043 9 C6 -0.5440 -2.2040 0.5140 C.ar 1 UNK 0.0566 10 C7 0.3050 -2.2460 1.6200 C.ar 1 UNK 0.0043 11 C8 1.6850 -2.1520 1.4430 C.ar 1 UNK -0.0041 12 C9 4.4670 -3.1800 0.4590 C.3 1 UNK 0.0044 13 H 3.9130 0.2790 0.3090 H 1 UNK 0.0316 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 4 6 1 5 4 12 1 6 4 5 1 7 5 13 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03614_H_7 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4550 -2.8800 1.6940 O.2 1 UNK -0.2667 2 C -2.0150 -2.3040 0.7030 C.2 1 UNK 0.2842 3 N -2.7960 -1.6990 -0.2730 N.am 1 UNK -0.0837 4 C1 3.6920 -1.9190 -0.0290 C.3 1 UNK 0.0181 5 C2 4.3160 -0.6750 0.6800 C.3 1 UNK 0.0044 6 C3 2.2160 -2.0170 0.1600 C.ar 1 UNK -0.0228 7 C4 1.3670 -1.9760 -0.9460 C.ar 1 UNK -0.0041 8 C5 -0.0130 -2.0700 -0.7690 C.ar 1 UNK 0.0043 9 C6 -0.5440 -2.2040 0.5140 C.ar 1 UNK 0.0566 10 C7 0.3050 -2.2460 1.6200 C.ar 1 UNK 0.0043 11 C8 1.6850 -2.1520 1.4430 C.ar 1 UNK -0.0041 12 C9 4.4670 -3.1800 0.4590 C.3 1 UNK -0.0220 13 H 4.1540 -4.0830 -0.0850 H 1 UNK 0.0316 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 4 6 1 5 4 12 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 @MOLECULE FDBF03617_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6210 -0.0610 1.3760 C.3 1 UNK 0.1556 2 N -1.5590 -3.0940 -0.8200 N.ar 1 UNK -0.2445 3 C1 -0.4080 -2.5060 -0.3450 C.ar 1 UNK 0.0807 4 C2 -0.7770 -1.2920 0.2370 C.ar 1 UNK 0.0111 5 C3 -2.1880 -1.1720 0.0950 C.ar 1 UNK -0.0244 6 C4 -2.6400 -2.2950 -0.5590 C.ar 1 UNK 0.0905 7 C5 0.2240 -0.4810 0.8070 C.ar 1 UNK -0.0014 8 C6 1.5550 -0.9140 0.7730 C.ar 1 UNK 0.0022 9 C7 1.8940 -2.1310 0.1850 C.ar 1 UNK -0.0008 10 C8 0.9170 -2.9520 -0.3860 C.ar 1 UNK 0.0188 11 N1 3.1850 0.8770 0.4000 N.ar 1 UNK -0.2255 12 N2 4.2310 0.5180 -0.3360 N.ar 1 UNK -0.1448 13 C9 4.4000 1.6300 -1.0560 C.ar 1 UNK 0.2210 14 N3 3.5190 2.6420 -0.8010 N.ar 1 UNK -0.2007 15 C10 2.7580 2.1250 0.1350 C.ar 1 UNK 0.1975 16 H -2.8130 -0.3360 0.4420 H 1 UNK 0.0646 @BOND 1 1 11 1 2 1 8 1 3 2 6 ar 4 2 3 ar 5 3 10 ar 6 3 4 ar 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 5 16 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 ar 15 11 15 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF03617_H_2 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6210 -0.0610 1.3760 C.3 1 UNK 0.1556 2 N -1.5590 -3.0940 -0.8200 N.ar 1 UNK -0.2442 3 C1 -0.4080 -2.5060 -0.3450 C.ar 1 UNK 0.0810 4 C2 -0.7770 -1.2920 0.2370 C.ar 1 UNK 0.0146 5 C3 -2.1880 -1.1720 0.0950 C.ar 1 UNK -0.0059 6 C4 -2.6400 -2.2950 -0.5590 C.ar 1 UNK 0.0942 7 C5 0.2240 -0.4810 0.8070 C.ar 1 UNK -0.0011 8 C6 1.5550 -0.9140 0.7730 C.ar 1 UNK 0.0022 9 C7 1.8940 -2.1310 0.1850 C.ar 1 UNK -0.0008 10 C8 0.9170 -2.9520 -0.3860 C.ar 1 UNK 0.0188 11 C9 -3.0270 -0.0490 0.5610 C.3 1 UNK 0.0018 12 N1 3.1850 0.8770 0.4000 N.ar 1 UNK -0.2255 13 N2 4.2310 0.5180 -0.3360 N.ar 1 UNK -0.1448 14 C10 4.4000 1.6300 -1.0560 C.ar 1 UNK 0.2210 15 N3 3.5190 2.6420 -0.8010 N.ar 1 UNK -0.2007 16 C11 2.7580 2.1250 0.1350 C.ar 1 UNK 0.1975 17 H -3.1410 0.7430 -0.1940 H 1 UNK 0.0362 @BOND 1 1 12 1 2 1 8 1 3 2 6 ar 4 2 3 ar 5 3 10 ar 6 3 4 ar 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 5 11 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 17 1 15 12 13 ar 16 12 16 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF03617_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9920 -1.4380 -0.8850 C.3 1 UNK 0.0018 2 N -6.7710 0.7740 1.4120 N.ar 1 UNK -0.2442 3 C1 -6.5840 -0.4510 0.8300 C.ar 1 UNK 0.0943 4 C2 -5.5370 -0.3300 -0.0340 C.ar 1 UNK -0.0058 5 C3 -5.0540 0.9940 0.0040 C.ar 1 UNK 0.0155 6 C4 -5.8500 1.6760 0.9270 C.ar 1 UNK 0.0811 7 C5 -5.6640 3.0290 1.2300 C.ar 1 UNK 0.0198 8 C6 -4.6320 3.7040 0.5710 C.ar 1 UNK 0.0118 9 C7 -3.8220 3.0490 -0.3540 C.ar 1 UNK 0.0685 10 C8 -4.0200 1.6950 -0.6480 C.ar 1 UNK 0.0115 11 N1 -1.9250 4.3490 -1.5480 N.1 1 UNK -0.1908 12 C9 -2.7750 3.7670 -1.0130 C.1 1 UNK 0.1004 13 H -4.1970 -2.0030 -0.3760 H 1 UNK 0.0362 @BOND 1 1 13 1 2 1 4 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 5 ar 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 12 1 13 9 10 ar 14 11 12 3 @MOLECULE FDBF03617_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8850 -2.2250 -0.1770 C.3 1 UNK -0.0216 2 C1 -4.9920 -1.4380 -0.8850 C.3 1 UNK 0.0235 3 N -6.7710 0.7740 1.4120 N.ar 1 UNK -0.2442 4 C2 -6.5840 -0.4510 0.8300 C.ar 1 UNK 0.0946 5 C3 -5.5370 -0.3300 -0.0340 C.ar 1 UNK -0.0019 6 C4 -5.0540 0.9940 0.0040 C.ar 1 UNK 0.0158 7 C5 -5.8500 1.6760 0.9270 C.ar 1 UNK 0.0811 8 C6 -5.6640 3.0290 1.2300 C.ar 1 UNK 0.0198 9 C7 -4.6320 3.7040 0.5710 C.ar 1 UNK 0.0118 10 C8 -3.8220 3.0490 -0.3540 C.ar 1 UNK 0.0685 11 C9 -4.0200 1.6950 -0.6480 C.ar 1 UNK 0.0115 12 N1 -1.9250 4.3490 -1.5480 N.1 1 UNK -0.1908 13 C10 -2.7750 3.7670 -1.0130 C.1 1 UNK 0.1004 14 H -3.4800 -3.0160 -0.8240 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 14 1 3 2 5 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 13 1 14 10 11 ar 15 12 13 3 @MOLECULE FDBF03617_H_5 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -6.7710 0.7740 1.4120 N.ar 1 UNK -0.2445 2 C -6.5840 -0.4510 0.8300 C.ar 1 UNK 0.0905 3 C1 -5.5370 -0.3300 -0.0340 C.ar 1 UNK -0.0244 4 C2 -5.0540 0.9940 0.0040 C.ar 1 UNK 0.0121 5 C3 -5.8500 1.6760 0.9270 C.ar 1 UNK 0.0808 6 C4 -5.6640 3.0290 1.2300 C.ar 1 UNK 0.0198 7 C5 -4.6320 3.7040 0.5710 C.ar 1 UNK 0.0118 8 C6 -3.8220 3.0490 -0.3540 C.ar 1 UNK 0.0685 9 C7 -4.0200 1.6950 -0.6480 C.ar 1 UNK 0.0112 10 H -5.1380 -1.1430 -0.6580 H 1 UNK 0.0646 11 N1 -1.9250 4.3490 -1.5480 N.1 1 UNK -0.1908 12 C8 -2.7750 3.7670 -1.0130 C.1 1 UNK 0.1004 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 12 1 12 8 9 ar 13 11 12 3 @MOLECULE FDBF03619_H_10 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.3 1 UNK -0.0138 2 O 2.7430 -0.9590 -1.8790 O.3 1 UNK -0.0778 3 O1 1.5150 1.1820 -1.3390 O.3 1 UNK -0.0778 4 N -3.0380 -2.9370 -0.0850 N.ar 1 UNK -0.2442 5 C -1.7270 -2.5340 0.0310 C.ar 1 UNK 0.0810 6 C1 -1.7420 -1.1820 0.3800 C.ar 1 UNK 0.0149 7 C2 -0.5140 -0.5150 0.5620 C.ar 1 UNK -0.0013 8 C3 0.6760 -1.2260 0.3900 C.ar 1 UNK 0.0011 9 C4 0.6650 -2.5730 0.0420 C.ar 1 UNK -0.0010 10 C5 -0.5410 -3.2560 -0.1440 C.ar 1 UNK 0.0188 11 C6 -3.1060 -0.7890 0.4690 C.ar 1 UNK -0.0020 12 C7 -3.8790 -1.8890 0.1780 C.ar 1 UNK 0.0946 13 C8 1.9850 -0.5240 0.5830 C.3 1 UNK 0.1742 14 C9 -3.6140 0.5550 0.8110 C.3 1 UNK 0.0235 15 C10 -3.8080 1.4560 -0.4230 C.3 1 UNK -0.0216 16 H -4.1650 2.4590 -0.1470 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 4 5 ar 5 4 12 ar 6 5 10 ar 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 13 1 13 9 10 ar 14 11 12 ar 15 11 14 1 16 14 15 1 17 15 16 1 @MOLECULE FDBF03619_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2840 0.8800 0.3290 C.3 1 UNK 0.1525 2 C1 -1.3770 1.8200 1.1280 C.3 1 UNK 0.0514 3 N 3.6410 2.7050 -1.2260 N.ar 1 UNK -0.2445 4 C2 4.3750 1.6800 -0.6910 C.ar 1 UNK 0.0905 5 C3 3.5450 0.9720 0.1260 C.ar 1 UNK -0.0244 6 C4 2.2630 1.5610 0.1060 C.ar 1 UNK 0.0111 7 C5 2.3470 2.6570 -0.7570 C.ar 1 UNK 0.0807 8 C6 1.2570 3.4900 -1.0270 C.ar 1 UNK 0.0188 9 C7 0.0450 3.1950 -0.3960 C.ar 1 UNK -0.0027 10 C8 -0.0680 2.1080 0.4690 C.ar 1 UNK -0.0204 11 C9 1.0310 1.2830 0.7300 C.ar 1 UNK -0.0033 12 S -3.7970 0.5260 1.1670 S.3 1 UNK -0.0180 13 O -4.5790 1.7470 1.2550 O.3 1 UNK -0.0782 14 O1 -3.4740 -0.2250 2.3680 O.3 1 UNK -0.0782 15 H 3.8360 0.0830 0.7050 H 1 UNK 0.0646 @BOND 1 1 2 1 2 1 12 1 3 2 10 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 15 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 1 16 12 14 1 @MOLECULE FDBF03619_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2840 0.8800 0.3290 C.3 1 UNK 0.1514 2 C1 -1.3770 1.8200 1.1280 C.3 1 UNK 0.0513 3 N 3.6410 2.7050 -1.2260 N.ar 1 UNK -0.2438 4 C2 4.3750 1.6800 -0.6910 C.ar 1 UNK 0.0989 5 C3 3.5450 0.9720 0.1260 C.ar 1 UNK 0.0221 6 C4 2.2630 1.5610 0.1060 C.ar 1 UNK 0.0189 7 C5 2.3470 2.6570 -0.7570 C.ar 1 UNK 0.0813 8 C6 1.2570 3.4900 -1.0270 C.ar 1 UNK 0.0188 9 C7 0.0450 3.1950 -0.3960 C.ar 1 UNK -0.0027 10 C8 -0.0680 2.1080 0.4690 C.ar 1 UNK -0.0203 11 C9 1.0310 1.2830 0.7300 C.ar 1 UNK -0.0027 12 S -3.7970 0.5260 1.1670 S.O2 1 UNK -0.0303 13 O -4.5790 1.7470 1.2550 O.2 1 UNK -0.1764 14 O1 -3.4740 -0.2250 2.3680 O.2 1 UNK -0.1764 15 H -4.3300 -0.1480 0.4800 H 1 UNK 0.2099 @BOND 1 1 2 1 2 1 12 1 3 2 10 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 15 1 15 12 13 2 16 12 14 2 @MOLECULE FDBF03619_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2840 0.8800 0.3290 C.3 1 UNK 0.1525 2 C1 -1.3770 1.8200 1.1280 C.3 1 UNK 0.0514 3 C2 3.9410 -0.2380 0.9150 C.3 1 UNK 0.0018 4 N 3.6410 2.7050 -1.2260 N.ar 1 UNK -0.2442 5 C3 4.3750 1.6800 -0.6910 C.ar 1 UNK 0.0942 6 C4 3.5450 0.9720 0.1260 C.ar 1 UNK -0.0059 7 C5 2.2630 1.5610 0.1060 C.ar 1 UNK 0.0146 8 C6 2.3470 2.6570 -0.7570 C.ar 1 UNK 0.0810 9 C7 1.2570 3.4900 -1.0270 C.ar 1 UNK 0.0188 10 C8 0.0450 3.1950 -0.3960 C.ar 1 UNK -0.0027 11 C9 -0.0680 2.1080 0.4690 C.ar 1 UNK -0.0203 12 C10 1.0310 1.2830 0.7300 C.ar 1 UNK -0.0030 13 S -3.7970 0.5260 1.1670 S.3 1 UNK -0.0180 14 O -4.5790 1.7470 1.2550 O.3 1 UNK -0.0782 15 O1 -3.4740 -0.2250 2.3680 O.3 1 UNK -0.0782 16 H 3.7910 -1.1730 0.3540 H 1 UNK 0.0362 @BOND 1 1 2 1 2 1 13 1 3 2 11 1 4 3 6 1 5 3 16 1 6 4 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 17 13 15 1 @MOLECULE FDBF03619_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2840 0.8800 0.3290 C.3 1 UNK 0.1514 2 C1 -1.3770 1.8200 1.1280 C.3 1 UNK 0.0513 3 C2 3.9410 -0.2380 0.9150 C.3 1 UNK 0.0327 4 N 3.6410 2.7050 -1.2260 N.ar 1 UNK -0.2442 5 C3 4.3750 1.6800 -0.6910 C.ar 1 UNK 0.0946 6 C4 3.5450 0.9720 0.1260 C.ar 1 UNK -0.0013 7 C5 2.2630 1.5610 0.1060 C.ar 1 UNK 0.0149 8 C6 2.3470 2.6570 -0.7570 C.ar 1 UNK 0.0810 9 C7 1.2570 3.4900 -1.0270 C.ar 1 UNK 0.0188 10 C8 0.0450 3.1950 -0.3960 C.ar 1 UNK -0.0027 11 C9 -0.0680 2.1080 0.4690 C.ar 1 UNK -0.0203 12 C10 1.0310 1.2830 0.7300 C.ar 1 UNK -0.0030 13 S -3.7970 0.5260 1.1670 S.O2 1 UNK -0.0303 14 O -4.5790 1.7470 1.2550 O.2 1 UNK -0.1764 15 O1 -3.4740 -0.2250 2.3680 O.2 1 UNK -0.1764 16 H -4.3300 -0.1480 0.4800 H 1 UNK 0.2099 @BOND 1 1 2 1 2 1 13 1 3 2 11 1 4 3 6 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 16 1 16 13 14 2 17 13 15 2 @MOLECULE FDBF03619_H_5 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.O2 1 UNK -0.0265 2 O 2.7430 -0.9590 -1.8790 O.2 1 UNK -0.1761 3 O1 1.5150 1.1820 -1.3390 O.2 1 UNK -0.1761 4 N -3.0380 -2.9370 -0.0850 N.ar 1 UNK -0.2438 5 C -1.7270 -2.5340 0.0310 C.ar 1 UNK 0.0813 6 C1 -1.7420 -1.1820 0.3800 C.ar 1 UNK 0.0189 7 C2 -0.5140 -0.5150 0.5620 C.ar 1 UNK -0.0010 8 C3 0.6760 -1.2260 0.3900 C.ar 1 UNK 0.0011 9 C4 0.6650 -2.5730 0.0420 C.ar 1 UNK -0.0010 10 C5 -0.5410 -3.2560 -0.1440 C.ar 1 UNK 0.0188 11 C6 -3.1060 -0.7890 0.4690 C.ar 1 UNK 0.0221 12 C7 -3.8790 -1.8890 0.1780 C.ar 1 UNK 0.0989 13 C8 1.9850 -0.5240 0.5830 C.3 1 UNK 0.1731 14 H 3.4230 0.6240 -0.6950 H 1 UNK 0.2103 @BOND 1 1 2 2 2 1 3 2 3 1 14 1 4 1 13 1 5 4 5 ar 6 4 12 ar 7 5 10 ar 8 5 6 ar 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 13 1 14 9 10 ar 15 11 12 ar @MOLECULE FDBF03619_H_6 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.3 1 UNK -0.0138 2 O 2.7430 -0.9590 -1.8790 O.3 1 UNK -0.0778 3 O1 1.5150 1.1820 -1.3390 O.3 1 UNK -0.0778 4 N -3.0380 -2.9370 -0.0850 N.ar 1 UNK -0.2445 5 C -1.7270 -2.5340 0.0310 C.ar 1 UNK 0.0807 6 C1 -1.7420 -1.1820 0.3800 C.ar 1 UNK 0.0111 7 C2 -0.5140 -0.5150 0.5620 C.ar 1 UNK -0.0016 8 C3 0.6760 -1.2260 0.3900 C.ar 1 UNK 0.0011 9 C4 0.6650 -2.5730 0.0420 C.ar 1 UNK -0.0010 10 C5 -0.5410 -3.2560 -0.1440 C.ar 1 UNK 0.0188 11 C6 -3.1060 -0.7890 0.4690 C.ar 1 UNK -0.0244 12 C7 -3.8790 -1.8890 0.1780 C.ar 1 UNK 0.0905 13 C8 1.9850 -0.5240 0.5830 C.3 1 UNK 0.1742 14 H -3.4840 0.2120 0.7230 H 1 UNK 0.0646 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 4 5 ar 5 4 12 ar 6 5 10 ar 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 13 1 13 9 10 ar 14 11 12 ar 15 11 14 1 @MOLECULE FDBF03619_H_7 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.O2 1 UNK -0.0265 2 O 2.7430 -0.9590 -1.8790 O.2 1 UNK -0.1761 3 O1 1.5150 1.1820 -1.3390 O.2 1 UNK -0.1761 4 N -3.0380 -2.9370 -0.0850 N.ar 1 UNK -0.2442 5 C -1.7270 -2.5340 0.0310 C.ar 1 UNK 0.0810 6 C1 -1.7420 -1.1820 0.3800 C.ar 1 UNK 0.0149 7 C2 -0.5140 -0.5150 0.5620 C.ar 1 UNK -0.0013 8 C3 0.6760 -1.2260 0.3900 C.ar 1 UNK 0.0011 9 C4 0.6650 -2.5730 0.0420 C.ar 1 UNK -0.0010 10 C5 -0.5410 -3.2560 -0.1440 C.ar 1 UNK 0.0188 11 C6 -3.1060 -0.7890 0.4690 C.ar 1 UNK -0.0013 12 C7 -3.8790 -1.8890 0.1780 C.ar 1 UNK 0.0946 13 C8 1.9850 -0.5240 0.5830 C.3 1 UNK 0.1731 14 C9 -3.6140 0.5550 0.8110 C.3 1 UNK 0.0327 15 H 3.4230 0.6240 -0.6950 H 1 UNK 0.2103 @BOND 1 1 2 2 2 1 3 2 3 1 15 1 4 1 13 1 5 4 5 ar 6 4 12 ar 7 5 10 ar 8 5 6 ar 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 13 1 14 9 10 ar 15 11 12 ar 16 11 14 1 @MOLECULE FDBF03619_H_8 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.3 1 UNK -0.0138 2 O 2.7430 -0.9590 -1.8790 O.3 1 UNK -0.0778 3 O1 1.5150 1.1820 -1.3390 O.3 1 UNK -0.0778 4 N -3.0380 -2.9370 -0.0850 N.ar 1 UNK -0.2442 5 C -1.7270 -2.5340 0.0310 C.ar 1 UNK 0.0810 6 C1 -1.7420 -1.1820 0.3800 C.ar 1 UNK 0.0146 7 C2 -0.5140 -0.5150 0.5620 C.ar 1 UNK -0.0014 8 C3 0.6760 -1.2260 0.3900 C.ar 1 UNK 0.0011 9 C4 0.6650 -2.5730 0.0420 C.ar 1 UNK -0.0010 10 C5 -0.5410 -3.2560 -0.1440 C.ar 1 UNK 0.0188 11 C6 -3.1060 -0.7890 0.4690 C.ar 1 UNK -0.0059 12 C7 -3.8790 -1.8890 0.1780 C.ar 1 UNK 0.0942 13 C8 1.9850 -0.5240 0.5830 C.3 1 UNK 0.1742 14 C9 -3.6140 0.5550 0.8110 C.3 1 UNK 0.0018 15 H -3.7520 1.1990 -0.0710 H 1 UNK 0.0362 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 4 5 ar 5 4 12 ar 6 5 10 ar 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 13 1 13 9 10 ar 14 11 12 ar 15 11 14 1 16 14 15 1 @MOLECULE FDBF03619_H_9 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4730 0.1520 -0.9860 S.O2 1 UNK -0.0265 2 O 2.7430 -0.9590 -1.8790 O.2 1 UNK -0.1761 3 O1 1.5150 1.1820 -1.3390 O.2 1 UNK -0.1761 4 N -3.0380 -2.9370 -0.0850 N.ar 1 UNK -0.2442 5 C -1.7270 -2.5340 0.0310 C.ar 1 UNK 0.0810 6 C1 -1.7420 -1.1820 0.3800 C.ar 1 UNK 0.0149 7 C2 -0.5140 -0.5150 0.5620 C.ar 1 UNK -0.0013 8 C3 0.6760 -1.2260 0.3900 C.ar 1 UNK 0.0011 9 C4 0.6650 -2.5730 0.0420 C.ar 1 UNK -0.0010 10 C5 -0.5410 -3.2560 -0.1440 C.ar 1 UNK 0.0188 11 C6 -3.1060 -0.7890 0.4690 C.ar 1 UNK -0.0016 12 C7 -3.8790 -1.8890 0.1780 C.ar 1 UNK 0.0946 13 C8 1.9850 -0.5240 0.5830 C.3 1 UNK 0.1731 14 C9 -3.6140 0.5550 0.8110 C.3 1 UNK 0.0280 15 C10 -3.8080 1.4560 -0.4230 C.3 1 UNK 0.0051 16 H 3.4230 0.6240 -0.6950 H 1 UNK 0.2103 @BOND 1 1 2 2 2 1 3 2 3 1 16 1 4 1 13 1 5 4 5 ar 6 4 12 ar 7 5 10 ar 8 5 6 ar 9 6 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 13 1 14 9 10 ar 15 11 12 ar 16 11 14 1 17 14 15 1 @MOLECULE FDBF03620_H_10 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3245 2 C 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0595 3 C1 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0108 4 C2 1.9620 2.9620 -0.8570 C.ar 1 UNK -0.0263 5 C3 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0675 6 C4 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0176 7 C5 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0769 8 C6 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0182 9 C7 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0185 10 C8 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 11 O 5.5770 -2.7100 0.3840 O.co2 1 UNK -0.2203 12 C9 4.7830 -1.6490 0.0390 C.2 1 UNK 0.4671 13 O1 3.9160 -1.7040 -0.8240 O.co2 1 UNK -0.2203 14 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.1394 15 H 1.3450 2.5000 -1.6400 H 1 UNK 0.0645 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 15 1 9 4 5 ar 10 6 7 ar 11 7 14 1 12 7 8 ar 13 8 9 ar 14 11 12 ar 15 12 13 ar 16 12 14 am @MOLECULE FDBF03620_H_11 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3240 2 C 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0601 3 C1 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0186 4 C2 1.9620 2.9620 -0.8570 C.ar 1 UNK 0.0201 5 C3 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0760 6 C4 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0182 7 C5 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0768 8 C6 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0182 9 C7 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0185 10 C8 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 11 O 5.5770 -2.7100 0.3840 O.3 1 UNK -0.4649 12 C9 4.7830 -1.6490 0.0390 C.2 1 UNK 0.4222 13 O1 3.9160 -1.7040 -0.8240 O.2 1 UNK -0.2244 14 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.1426 15 H 5.3960 -3.6470 -0.1640 H 1 UNK 0.2968 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 7 14 1 11 7 8 ar 12 8 9 ar 13 11 15 1 14 11 12 1 15 12 13 2 16 12 14 am @MOLECULE FDBF03620_H_12 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0017 2 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 3 C1 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0596 4 C2 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0130 5 C3 1.9620 2.9620 -0.8570 C.ar 1 UNK -0.0078 6 C4 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0713 7 C5 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0012 8 C6 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0001 9 C7 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0015 10 C8 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0172 11 C9 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 12 H 0.2460 1.9150 -1.4180 H 1 UNK 0.0362 @BOND 1 1 12 1 2 1 5 1 3 2 6 ar 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 10 ar 8 4 5 ar 9 4 7 ar 10 5 6 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF03620_H_13 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0326 2 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 3 C1 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0596 4 C2 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0127 5 C3 1.9620 2.9620 -0.8570 C.ar 1 UNK -0.0033 6 C4 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0716 7 C5 3.5420 1.0320 -0.0950 C.ar 1 UNK -0.0072 8 C6 4.5810 0.7380 0.7960 C.ar 1 UNK -0.0450 9 C7 5.0740 1.7120 1.6630 C.ar 1 UNK -0.0068 10 C8 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0166 11 C9 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 12 H 5.0130 -0.2730 0.8110 H 1 UNK 0.0630 @BOND 1 1 5 1 2 2 6 ar 3 2 3 ar 4 2 11 1 5 3 4 ar 6 3 10 ar 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 7 8 ar 11 8 12 1 12 8 9 ar 13 9 10 ar @MOLECULE FDBF03620_H_14 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0017 2 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 3 C1 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0597 4 C2 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0143 5 C3 1.9620 2.9620 -0.8570 C.ar 1 UNK -0.0078 6 C4 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0713 7 C5 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0179 8 C6 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0769 9 C7 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0182 10 C8 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0185 11 C9 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 12 O 5.5770 -2.7100 0.3840 O.co2 1 UNK -0.2203 13 C10 4.7830 -1.6490 0.0390 C.2 1 UNK 0.4671 14 O1 3.9160 -1.7040 -0.8240 O.co2 1 UNK -0.2203 15 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.1394 16 H 0.2460 1.9150 -1.4180 H 1 UNK 0.0362 @BOND 1 1 16 1 2 1 5 1 3 2 6 ar 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 10 ar 8 4 5 ar 9 4 7 ar 10 5 6 ar 11 7 8 ar 12 8 15 1 13 8 9 ar 14 9 10 ar 15 12 13 ar 16 13 14 ar 17 13 15 am @MOLECULE FDBF03620_H_15 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0326 2 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 3 C1 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0597 4 C2 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0146 5 C3 1.9620 2.9620 -0.8570 C.ar 1 UNK -0.0032 6 C4 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0716 7 C5 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0179 8 C6 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0768 9 C7 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0182 10 C8 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0185 11 C9 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 12 O 5.5770 -2.7100 0.3840 O.3 1 UNK -0.4649 13 C10 4.7830 -1.6490 0.0390 C.2 1 UNK 0.4222 14 O1 3.9160 -1.7040 -0.8240 O.2 1 UNK -0.2244 15 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.1426 16 H 5.3960 -3.6470 -0.1640 H 1 UNK 0.2968 @BOND 1 1 5 1 2 2 6 ar 3 2 3 ar 4 2 11 1 5 3 4 ar 6 3 10 ar 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 7 8 ar 11 8 15 1 12 8 9 ar 13 9 10 ar 14 12 16 1 15 12 13 1 16 13 14 2 17 13 15 am @MOLECULE FDBF03620_H_16 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0880 1.7530 -1.2320 C.ar 1 UNK -0.0255 2 C1 -1.2470 2.5120 -1.0670 C.ar 1 UNK -0.0487 3 C2 -2.3630 1.9540 -0.4440 C.ar 1 UNK -0.0086 4 C3 -2.3210 0.6370 0.0150 C.ar 1 UNK -0.0006 5 C4 -1.1620 -0.1210 -0.1510 C.ar 1 UNK -0.0004 6 C5 -0.0460 0.4370 -0.7740 C.ar 1 UNK -0.0045 7 C6 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0536 8 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 9 C7 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0597 10 C8 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0136 11 C9 1.9620 2.9620 -0.8570 C.ar 1 UNK 0.0008 12 C10 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0719 13 C11 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0012 14 C12 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0001 15 C13 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0015 16 C14 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0172 17 C15 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 18 H -1.2940 3.5510 -1.4240 H 1 UNK 0.0627 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 18 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 11 1 10 8 12 ar 11 8 9 ar 12 8 17 1 13 9 10 ar 14 9 16 ar 15 10 11 ar 16 10 13 ar 17 11 12 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar @MOLECULE FDBF03620_H_17 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0880 1.7530 -1.2320 C.ar 1 UNK -0.0178 2 C1 -1.2470 2.5120 -1.0670 C.ar 1 UNK -0.0046 3 C2 -2.3630 1.9540 -0.4440 C.ar 1 UNK -0.0086 4 C3 -2.3210 0.6370 0.0150 C.ar 1 UNK -0.0451 5 C4 -1.1620 -0.1210 -0.1510 C.ar 1 UNK -0.0086 6 C5 -0.0460 0.4370 -0.7740 C.ar 1 UNK -0.0046 7 C6 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0542 8 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 9 C7 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0597 10 C8 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0136 11 C9 1.9620 2.9620 -0.8570 C.ar 1 UNK 0.0008 12 C10 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0719 13 C11 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0012 14 C12 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0001 15 C13 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0015 16 C14 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0172 17 C15 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 18 H -3.2000 0.1980 0.5080 H 1 UNK 0.0630 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 18 1 8 5 6 ar 9 7 11 1 10 8 12 ar 11 8 9 ar 12 8 17 1 13 9 10 ar 14 9 16 ar 15 10 11 ar 16 10 13 ar 17 11 12 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar @MOLECULE FDBF03620_H_18 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0880 1.7530 -1.2320 C.ar 1 UNK -0.0177 2 C1 -1.2470 2.5120 -1.0670 C.ar 1 UNK -0.0039 3 C2 -2.3630 1.9540 -0.4440 C.ar 1 UNK -0.0003 4 C3 -2.3210 0.6370 0.0150 C.ar 1 UNK -0.0000 5 C4 -1.1620 -0.1210 -0.1510 C.ar 1 UNK -0.0003 6 C5 -0.0460 0.4370 -0.7740 C.ar 1 UNK -0.0039 7 C6 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0542 8 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 9 C7 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0596 10 C8 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0130 11 C9 1.9620 2.9620 -0.8570 C.ar 1 UNK 0.0008 12 C10 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0719 13 C11 3.5420 1.0320 -0.0950 C.ar 1 UNK -0.0072 14 C12 4.5810 0.7380 0.7960 C.ar 1 UNK -0.0450 15 C13 5.0740 1.7120 1.6630 C.ar 1 UNK -0.0068 16 C14 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0166 17 C15 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 18 H 5.0130 -0.2730 0.8110 H 1 UNK 0.0630 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 8 12 ar 10 8 9 ar 11 8 17 1 12 9 10 ar 13 9 16 ar 14 10 11 ar 15 10 13 ar 16 11 12 ar 17 13 14 ar 18 14 18 1 19 14 15 ar 20 15 16 ar @MOLECULE FDBF03620_H_19 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0880 1.7530 -1.2320 C.ar 1 UNK -0.0255 2 C1 -1.2470 2.5120 -1.0670 C.ar 1 UNK -0.0487 3 C2 -2.3630 1.9540 -0.4440 C.ar 1 UNK -0.0086 4 C3 -2.3210 0.6370 0.0150 C.ar 1 UNK -0.0006 5 C4 -1.1620 -0.1210 -0.1510 C.ar 1 UNK -0.0004 6 C5 -0.0460 0.4370 -0.7740 C.ar 1 UNK -0.0045 7 C6 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0536 8 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 9 C7 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0598 10 C8 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0149 11 C9 1.9620 2.9620 -0.8570 C.ar 1 UNK 0.0008 12 C10 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0719 13 C11 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0179 14 C12 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0769 15 C13 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0182 16 C14 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0185 17 C15 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 18 O 5.5770 -2.7100 0.3840 O.co2 1 UNK -0.2203 19 C16 4.7830 -1.6490 0.0390 C.2 1 UNK 0.4671 20 O1 3.9160 -1.7040 -0.8240 O.co2 1 UNK -0.2203 21 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.1394 22 H -1.2940 3.5510 -1.4240 H 1 UNK 0.0627 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 22 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 11 1 10 8 12 ar 11 8 9 ar 12 8 17 1 13 9 10 ar 14 9 16 ar 15 10 11 ar 16 10 13 ar 17 11 12 ar 18 13 14 ar 19 14 21 1 20 14 15 ar 21 15 16 ar 22 18 19 ar 23 19 20 ar 24 19 21 am @MOLECULE FDBF03620_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9410 -0.2380 0.9150 C.3 1 UNK 0.0439 2 N 3.6410 2.7050 -1.2260 N.ar 1 UNK -0.2442 3 C1 4.3750 1.6800 -0.6910 C.ar 1 UNK 0.0946 4 C2 3.5450 0.9720 0.1260 C.ar 1 UNK -0.0003 5 C3 2.2630 1.5610 0.1060 C.ar 1 UNK 0.0146 6 C4 2.3470 2.6570 -0.7570 C.ar 1 UNK 0.0810 7 C5 1.2570 3.4900 -1.0270 C.ar 1 UNK 0.0185 8 C6 0.0450 3.1950 -0.3960 C.ar 1 UNK -0.0068 9 C7 -0.0680 2.1080 0.4690 C.ar 1 UNK -0.0450 10 C8 1.0310 1.2830 0.7300 C.ar 1 UNK -0.0071 11 N1 4.1960 -2.7260 0.8600 N.3 1 UNK -0.2725 12 C9 3.7330 -1.5320 0.1390 C.3 1 UNK 0.0620 13 C10 4.5720 -1.5680 -1.1410 C.3 1 UNK 0.0177 14 C11 4.9440 -3.0330 -1.3380 C.3 1 UNK 0.0187 15 C12 4.3110 -3.7660 -0.1660 C.3 1 UNK 0.0721 16 C13 3.2990 -3.1340 1.9350 C.3 1 UNK 0.0896 17 H -1.0320 1.8960 0.9540 H 1 UNK 0.0630 @BOND 1 1 4 1 2 1 12 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 17 1 14 11 15 1 15 11 12 1 16 11 16 1 17 12 13 1 18 13 14 1 19 14 15 1 @MOLECULE FDBF03620_H_20 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0880 1.7530 -1.2320 C.ar 1 UNK -0.0178 2 C1 -1.2470 2.5120 -1.0670 C.ar 1 UNK -0.0046 3 C2 -2.3630 1.9540 -0.4440 C.ar 1 UNK -0.0086 4 C3 -2.3210 0.6370 0.0150 C.ar 1 UNK -0.0451 5 C4 -1.1620 -0.1210 -0.1510 C.ar 1 UNK -0.0086 6 C5 -0.0460 0.4370 -0.7740 C.ar 1 UNK -0.0046 7 C6 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0542 8 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 9 C7 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0598 10 C8 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0149 11 C9 1.9620 2.9620 -0.8570 C.ar 1 UNK 0.0008 12 C10 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0719 13 C11 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0179 14 C12 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0769 15 C13 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0182 16 C14 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0185 17 C15 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 18 O 5.5770 -2.7100 0.3840 O.co2 1 UNK -0.2203 19 C16 4.7830 -1.6490 0.0390 C.2 1 UNK 0.4671 20 O1 3.9160 -1.7040 -0.8240 O.co2 1 UNK -0.2203 21 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.1394 22 H -3.2000 0.1980 0.5080 H 1 UNK 0.0630 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 22 1 8 5 6 ar 9 7 11 1 10 8 12 ar 11 8 9 ar 12 8 17 1 13 9 10 ar 14 9 16 ar 15 10 11 ar 16 10 13 ar 17 11 12 ar 18 13 14 ar 19 14 21 1 20 14 15 ar 21 15 16 ar 22 18 19 ar 23 19 20 ar 24 19 21 am @MOLECULE FDBF03620_H_21 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0880 1.7530 -1.2320 C.ar 1 UNK -0.0177 2 C1 -1.2470 2.5120 -1.0670 C.ar 1 UNK -0.0039 3 C2 -2.3630 1.9540 -0.4440 C.ar 1 UNK -0.0003 4 C3 -2.3210 0.6370 0.0150 C.ar 1 UNK -0.0000 5 C4 -1.1620 -0.1210 -0.1510 C.ar 1 UNK -0.0003 6 C5 -0.0460 0.4370 -0.7740 C.ar 1 UNK -0.0039 7 C6 1.1330 2.3420 -1.9090 C.3 1 UNK 0.0542 8 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3243 9 C7 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0598 10 C8 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0149 11 C9 1.9620 2.9620 -0.8570 C.ar 1 UNK 0.0008 12 C10 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0719 13 C11 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0179 14 C12 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0768 15 C13 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0182 16 C14 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0185 17 C15 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 18 O 5.5770 -2.7100 0.3840 O.3 1 UNK -0.4649 19 C16 4.7830 -1.6490 0.0390 C.2 1 UNK 0.4222 20 O1 3.9160 -1.7040 -0.8240 O.2 1 UNK -0.2244 21 N1 5.1290 -0.5450 0.8150 N.am 1 UNK -0.1426 22 H 5.3960 -3.6470 -0.1640 H 1 UNK 0.2968 @BOND 1 1 7 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 1 9 8 12 ar 10 8 9 ar 11 8 17 1 12 9 10 ar 13 9 16 ar 14 10 11 ar 15 10 13 ar 16 11 12 ar 17 13 14 ar 18 14 21 1 19 14 15 ar 20 15 16 ar 21 18 22 1 22 18 19 1 23 19 20 2 24 19 21 am @MOLECULE FDBF03620_H_22 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3240 2 C 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0599 3 C1 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0167 4 C2 1.9620 2.9620 -0.8570 C.ar 1 UNK 0.0201 5 C3 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0760 6 C4 3.5420 1.0320 -0.0950 C.ar 1 UNK -0.0068 7 C5 4.5810 0.7380 0.7960 C.ar 1 UNK -0.0450 8 C6 5.0740 1.7120 1.6630 C.ar 1 UNK -0.0068 9 C7 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0166 10 C8 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 11 H 5.0130 -0.2730 0.8110 H 1 UNK 0.0630 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 5 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar @MOLECULE FDBF03620_H_23 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8070 4.4510 0.5570 N.ar 1 UNK -0.3245 2 C 3.5080 3.2850 0.7710 C.ar 1 UNK 0.0594 3 C1 2.9940 2.3300 -0.1080 C.ar 1 UNK 0.0095 4 C2 1.9620 2.9620 -0.8570 C.ar 1 UNK -0.0264 5 C3 1.8710 4.2660 -0.4240 C.ar 1 UNK 0.0675 6 C4 3.5420 1.0320 -0.0950 C.ar 1 UNK 0.0009 7 C5 4.5810 0.7380 0.7960 C.ar 1 UNK 0.0001 8 C6 5.0740 1.7120 1.6630 C.ar 1 UNK 0.0015 9 C7 4.5460 3.0060 1.6670 C.ar 1 UNK 0.0172 10 C8 3.0170 5.6990 1.2590 C.3 1 UNK 0.1305 11 H 1.3450 2.5000 -1.6400 H 1 UNK 0.0645 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 9 ar 6 3 4 ar 7 3 6 ar 8 4 11 1 9 4 5 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar @MOLECULE FDBF03620_H_24 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2830 -3.9140 1.3460 O.2 1 UNK -0.2683 2 C 0.1830 -2.7420 0.9790 C.2 1 UNK 0.2668 3 N -1.0420 -2.0530 0.9800 N.am 1 UNK -0.2720 4 C1 -2.2990 -2.7870 0.8550 C.3 1 UNK 0.1108 5 C2 -3.1320 -2.2290 -0.2980 C.3 1 UNK 0.0904 6 N1 -3.2720 -0.7680 -0.1750 N.3 1 UNK -0.2946 7 C3 -2.0270 -0.0130 0.0210 C.3 1 UNK 0.0904 8 C4 -1.2200 -0.6110 1.1720 C.3 1 UNK 0.1108 9 N2 1.3110 -1.0160 -0.4140 N.ar 1 UNK -0.2408 10 C5 1.3590 -2.0130 0.5180 C.ar 1 UNK 0.1347 11 C6 2.6650 -2.1790 0.9060 C.ar 1 UNK 0.0252 12 C7 3.4500 -1.2410 0.1780 C.ar 1 UNK 0.0193 13 C8 2.5760 -0.5240 -0.6420 C.ar 1 UNK 0.0815 14 C9 3.0100 0.4900 -1.5030 C.ar 1 UNK 0.0191 15 C10 4.3770 0.7790 -1.5250 C.ar 1 UNK 0.0015 16 C11 5.2720 0.0800 -0.7180 C.ar 1 UNK 0.0001 17 C12 4.8240 -0.9320 0.1390 C.ar 1 UNK 0.0015 18 H -4.1200 -0.2920 -0.6890 H 1 UNK 0.1233 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 18 1 9 6 7 1 10 7 8 1 11 9 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF03620_H_25 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2830 -3.9140 1.3460 O.2 1 UNK -0.2683 2 C 0.1830 -2.7420 0.9790 C.2 1 UNK 0.2668 3 N -1.0420 -2.0530 0.9800 N.am 1 UNK -0.2719 4 C1 -2.2990 -2.7870 0.8550 C.3 1 UNK 0.1126 5 C2 -3.1320 -2.2290 -0.2980 C.3 1 UNK 0.1102 6 N1 -3.2720 -0.7680 -0.1750 N.3 1 UNK -0.2144 7 C3 -2.0270 -0.0130 0.0210 C.3 1 UNK 0.1102 8 C4 -1.2200 -0.6110 1.1720 C.3 1 UNK 0.1126 9 N2 1.3110 -1.0160 -0.4140 N.ar 1 UNK -0.2408 10 C5 1.3590 -2.0130 0.5180 C.ar 1 UNK 0.1347 11 C6 2.6650 -2.1790 0.9060 C.ar 1 UNK 0.0252 12 C7 3.4500 -1.2410 0.1780 C.ar 1 UNK 0.0187 13 C8 2.5760 -0.5240 -0.6420 C.ar 1 UNK 0.0814 14 C9 3.0100 0.4900 -1.5030 C.ar 1 UNK 0.0185 15 C10 4.3770 0.7790 -1.5250 C.ar 1 UNK -0.0068 16 C11 5.2720 0.0800 -0.7180 C.ar 1 UNK -0.0450 17 C12 4.8240 -0.9320 0.1390 C.ar 1 UNK -0.0068 18 H 6.3440 0.3270 -0.7520 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 18 1 20 16 17 ar @MOLECULE FDBF03620_H_26 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7500 3.2330 2.1490 O.2 1 UNK -0.2731 2 C -0.9170 2.9670 0.9600 C.2 1 UNK 0.2445 3 N -2.0180 3.3790 0.2090 N.am 1 UNK -0.2682 4 C1 -1.9570 3.3520 -1.2420 C.3 1 UNK 0.1794 5 C2 -1.5590 1.9610 -1.6700 C.2 1 UNK 0.2463 6 O1 -2.0220 1.4580 -2.6930 O.2 1 UNK -0.2730 7 N1 -0.5470 1.3950 -0.8730 N.am 1 UNK -0.2713 8 C3 0.1510 2.2620 0.1200 C.3 1 UNK 0.1564 9 C4 1.1540 1.5440 1.0530 C.3 1 UNK 0.0568 10 C5 1.9390 0.5430 0.3020 C.ar 1 UNK -0.0037 11 C6 1.3770 -0.1220 -0.7590 C.ar 1 UNK 0.0691 12 N2 2.3080 -0.9820 -1.2690 N.ar 1 UNK -0.2487 13 C7 3.4740 -0.8910 -0.5370 C.ar 1 UNK 0.0807 14 C8 3.2660 0.0650 0.4630 C.ar 1 UNK 0.0149 15 C9 4.3170 0.3470 1.3590 C.ar 1 UNK 0.0012 16 C10 5.5330 -0.3330 1.2220 C.ar 1 UNK 0.0001 17 C11 5.7120 -1.2790 0.2150 C.ar 1 UNK 0.0015 18 C12 4.6840 -1.5770 -0.6850 C.ar 1 UNK 0.0191 19 C13 -0.0020 0.0670 -1.2870 C.3 1 UNK 0.0937 20 C14 -3.2250 3.8350 0.8780 C.3 1 UNK 0.1154 21 H -0.6700 -0.7310 -0.9340 H 1 UNK 0.0589 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 4 1 5 3 20 1 6 4 5 1 7 5 6 2 8 5 7 am 9 7 19 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 ar 14 10 14 ar 15 11 19 1 16 11 12 ar 17 12 13 ar 18 13 18 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 19 21 1 @MOLECULE FDBF03620_H_27 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.1420 -0.7640 0.0650 N.pl3 1 UNK -0.3249 2 C -0.8510 -0.2180 0.2000 C.3 1 UNK 0.1339 3 C1 0.2660 -1.2040 0.3550 C.2 1 UNK 0.0811 4 N1 0.1120 -2.4930 0.3730 N.2 1 UNK -0.2465 5 C2 -1.1810 -3.0180 0.2380 C.ar 1 UNK 0.0940 6 C3 -2.3100 -2.1900 0.0840 C.ar 1 UNK 0.0629 7 C4 -3.5720 -2.8030 -0.0500 C.ar 1 UNK 0.0158 8 C5 -3.7060 -4.1930 -0.0270 C.ar 1 UNK 0.0014 9 C6 -2.5850 -4.9980 0.1290 C.ar 1 UNK 0.0016 10 C7 -1.3290 -4.4120 0.2600 C.ar 1 UNK 0.0203 11 C8 1.6460 -0.6810 0.5000 C.2 1 UNK 0.0180 12 C9 1.9510 0.6200 0.5040 C.2 1 UNK 0.0171 13 C10 0.8550 1.6110 0.3560 C.2 1 UNK 0.0630 14 N2 1.0970 2.8860 0.3550 N.pl3 1 UNK -0.2396 15 C11 -0.5250 1.0870 0.2080 C.2 1 UNK 0.0151 16 C12 -0.0860 3.7160 0.1990 C.3 1 UNK 0.0926 17 C13 0.1290 5.0260 0.9420 C.3 1 UNK 0.0233 18 C14 -0.3380 3.9430 -1.2840 C.3 1 UNK 0.0233 19 H -3.0020 -0.0890 -0.0530 H 1 UNK 0.1474 @BOND 1 1 19 1 2 1 6 1 3 1 2 1 4 2 15 1 5 2 3 1 6 3 4 2 7 3 11 1 8 4 5 1 9 5 6 ar 10 5 10 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 2 16 12 13 1 17 13 15 2 18 13 14 1 19 14 16 1 20 16 18 1 21 16 17 1 @MOLECULE FDBF03620_H_28 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6210 -0.0610 1.3760 C.3 1 UNK 0.1556 2 C1 -3.1870 1.0600 -0.4950 C.3 1 UNK -0.0216 3 N -1.5590 -3.0940 -0.8200 N.ar 1 UNK -0.2442 4 C2 -0.4080 -2.5060 -0.3450 C.ar 1 UNK 0.0810 5 C3 -0.7770 -1.2920 0.2370 C.ar 1 UNK 0.0149 6 C4 -2.1880 -1.1720 0.0950 C.ar 1 UNK -0.0020 7 C5 -2.6400 -2.2950 -0.5590 C.ar 1 UNK 0.0946 8 C6 0.2240 -0.4810 0.8070 C.ar 1 UNK -0.0011 9 C7 1.5550 -0.9140 0.7730 C.ar 1 UNK 0.0022 10 C8 1.8940 -2.1310 0.1850 C.ar 1 UNK -0.0008 11 C9 0.9170 -2.9520 -0.3860 C.ar 1 UNK 0.0188 12 C10 -3.0270 -0.0490 0.5610 C.3 1 UNK 0.0235 13 N1 3.1850 0.8770 0.4000 N.ar 1 UNK -0.2255 14 N2 4.2310 0.5180 -0.3360 N.ar 1 UNK -0.1448 15 C11 4.4000 1.6300 -1.0560 C.ar 1 UNK 0.2210 16 N3 3.5190 2.6420 -0.8010 N.ar 1 UNK -0.2007 17 C12 2.7580 2.1250 0.1350 C.ar 1 UNK 0.1975 18 H -3.7960 1.8960 -0.1220 H 1 UNK 0.0316 @BOND 1 1 13 1 2 1 9 1 3 2 18 1 4 2 12 1 5 3 7 ar 6 3 4 ar 7 4 11 ar 8 4 5 ar 9 5 6 ar 10 5 8 ar 11 6 7 ar 12 6 12 1 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 13 14 ar 17 13 17 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF03620_H_29 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0700 -2.3710 -0.3710 N.ar 1 UNK -0.2442 2 C -2.0850 -0.9970 -0.2840 C.ar 1 UNK 0.0810 3 C1 -0.8590 -0.6080 0.2610 C.ar 1 UNK 0.0146 4 C2 -0.1100 -1.7940 0.4950 C.ar 1 UNK 0.0001 5 C3 -0.8810 -2.8620 0.0970 C.ar 1 UNK 0.0946 6 C4 -0.6110 0.7650 0.4590 C.ar 1 UNK -0.0071 7 C5 -1.5960 1.6950 0.1070 C.ar 1 UNK -0.0450 8 C6 -2.8100 1.2770 -0.4350 C.ar 1 UNK -0.0068 9 C7 -3.0790 -0.0790 -0.6410 C.ar 1 UNK 0.0185 10 C8 1.2500 -1.8780 1.0630 C.3 1 UNK 0.0514 11 O 3.7270 0.6740 0.6110 O.2 1 UNK -0.2733 12 C9 3.0270 0.5420 -0.3900 C.2 1 UNK 0.2419 13 N1 2.3450 -0.6100 -0.7550 N.am 1 UNK -0.2051 14 C10 2.8460 1.6580 -1.3840 C.3 1 UNK 0.0964 15 C11 2.3740 -1.8250 0.0150 C.3 1 UNK 0.1199 16 H -1.4090 2.7680 0.2600 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 5 ar 3 2 9 ar 4 2 3 ar 5 3 6 ar 6 3 4 ar 7 4 5 ar 8 4 10 1 9 6 7 ar 10 7 8 ar 11 7 16 1 12 8 9 ar 13 10 15 1 14 11 12 2 15 12 14 1 16 12 13 am 17 13 15 1 @MOLECULE FDBF03620_H_2 18 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3870 2.4400 -0.2460 N.3 1 UNK -0.2724 2 C 2.1290 1.2820 0.3110 C.3 1 UNK 0.0659 3 C1 1.6160 -0.0630 -0.3680 C.3 1 UNK 0.0371 4 C2 0.1010 -0.2090 -0.1730 C.3 1 UNK 0.0029 5 C3 -0.6260 1.0400 -0.6610 C.3 1 UNK -0.0060 6 C4 -0.0600 2.3020 -0.0100 C.3 1 UNK 0.0678 7 C5 2.4030 -1.2640 0.1300 C.ar 1 UNK -0.0200 8 C6 3.7180 -1.0260 0.5490 C.ar 1 UNK 0.0113 9 C7 4.3940 0.2090 0.6070 C.ar 1 UNK -0.0006 10 C8 3.6920 1.4550 0.1860 C.3 1 UNK 0.0442 11 C9 5.6580 -0.0510 1.0820 C.ar 1 UNK 0.0946 12 N1 5.7490 -1.4080 1.3120 N.ar 1 UNK -0.2442 13 C10 4.5630 -2.0290 0.9870 C.ar 1 UNK 0.0807 14 C11 4.1490 -3.3590 1.0290 C.ar 1 UNK 0.0191 15 C12 2.8400 -3.6220 0.5940 C.ar 1 UNK 0.0012 16 C13 1.9860 -2.6010 0.1460 C.ar 1 UNK -0.0041 17 C14 1.8370 3.7230 0.3020 C.3 1 UNK 0.0896 18 H -1.7010 0.9550 -0.4420 H 1 UNK 0.0329 @BOND 1 1 6 1 2 1 17 1 3 1 2 1 4 2 3 1 5 2 10 1 6 3 4 1 7 3 7 1 8 4 5 1 9 5 18 1 10 5 6 1 11 7 16 ar 12 7 8 ar 13 8 9 ar 14 8 13 ar 15 9 10 1 16 9 11 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar @MOLECULE FDBF03620_H_30 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3130 2.1970 0.3730 C.3 1 UNK 0.0850 2 C1 3.9560 2.7040 -0.9190 C.3 1 UNK 0.0245 3 C2 4.2820 2.2750 1.5540 C.3 1 UNK 0.0245 4 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3359 5 C3 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0143 6 C4 1.3120 -0.8180 0.1150 C.ar 1 UNK 0.0100 7 C5 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0166 8 C6 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0594 9 C7 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0172 10 C8 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 11 C9 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 12 C10 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0015 13 H 0.7160 1.3090 0.5630 H 1 UNK 0.0816 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 13 1 8 6 7 ar 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03620_H_31 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3130 2.1970 0.3730 C.3 1 UNK 0.0856 2 C1 3.9560 2.7040 -0.9190 C.3 1 UNK 0.0245 3 C2 4.2820 2.2750 1.5540 C.3 1 UNK 0.0245 4 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3284 5 C3 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0674 6 C4 1.3120 -0.8180 0.1150 C.ar 1 UNK -0.0264 7 C5 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0095 8 C6 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0593 9 C7 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0172 10 C8 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 11 C9 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 12 C10 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0009 13 H 0.3520 -1.3520 0.1500 H 1 UNK 0.0645 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 13 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03620_H_32 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0170 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK 0.0015 3 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3531 4 C2 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0567 5 C3 1.3120 -0.8180 0.1150 C.ar 1 UNK 0.0184 6 C4 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0170 7 C5 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0566 8 C6 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0170 9 C7 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 10 C8 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 11 C9 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0015 12 H 3.1770 1.8750 0.3360 H 1 UNK 0.1659 @BOND 1 1 2 2 2 1 4 1 3 3 7 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03620_H_33 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0083 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK -0.0513 3 C2 3.3130 2.1970 0.3730 C.3 1 UNK 0.0856 4 C3 3.9560 2.7040 -0.9190 C.3 1 UNK 0.0245 5 C4 4.2820 2.2750 1.5540 C.3 1 UNK 0.0245 6 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3291 7 C5 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0592 8 C6 1.3120 -0.8180 0.1150 C.ar 1 UNK 0.0186 9 C7 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0172 10 C8 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0598 11 C9 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0172 12 C10 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 13 C11 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 14 C12 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0015 15 H -0.9150 3.0220 -0.0460 H 1 UNK 0.0624 @BOND 1 1 2 2 2 1 7 1 3 2 15 1 4 3 4 1 5 3 6 1 6 3 5 1 7 6 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03620_H_34 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0166 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK 0.0015 3 C2 3.3130 2.1970 0.3730 C.3 1 UNK 0.0856 4 C3 3.9560 2.7040 -0.9190 C.3 1 UNK 0.0245 5 C4 4.2820 2.2750 1.5540 C.3 1 UNK 0.0245 6 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3295 7 C5 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0520 8 C6 1.3120 -0.8180 0.1150 C.ar 1 UNK -0.0278 9 C7 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0094 10 C8 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0592 11 C9 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0172 12 C10 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 13 C11 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 14 C12 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0009 15 H 0.3520 -1.3520 0.1500 H 1 UNK 0.0645 @BOND 1 1 2 2 2 1 7 1 3 3 4 1 4 3 6 1 5 3 5 1 6 6 10 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 15 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03620_H_35 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3130 2.1970 0.3730 C.3 1 UNK 0.0850 2 C1 3.9560 2.7040 -0.9190 C.3 1 UNK 0.0245 3 C2 4.2820 2.2750 1.5540 C.3 1 UNK 0.0245 4 F -3.5480 -3.5220 0.2900 F 1 UNK -0.2042 5 C3 -2.3780 -2.8710 0.2480 C.ar 1 UNK 0.1401 6 C4 -1.6130 -2.7360 1.4070 C.ar 1 UNK 0.0296 7 C5 -0.3950 -2.0580 1.3630 C.ar 1 UNK 0.0023 8 C6 0.0570 -1.5160 0.1600 C.ar 1 UNK 0.0010 9 C7 -0.7070 -1.6510 -0.9980 C.ar 1 UNK 0.0023 10 C8 -1.9250 -2.3290 -0.9540 C.ar 1 UNK 0.0296 11 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3359 12 C9 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0142 13 C10 1.3120 -0.8180 0.1150 C.ar 1 UNK 0.0092 14 C11 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0166 15 C12 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0594 16 C13 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0172 17 C14 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 18 C15 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 19 C16 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0015 20 H 0.7160 1.3090 0.5630 H 1 UNK 0.0816 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 4 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 13 1 11 9 10 ar 12 11 15 ar 13 11 12 ar 14 12 13 ar 15 12 20 1 16 13 14 ar 17 14 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar @MOLECULE FDBF03620_H_36 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0150 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK 0.0105 3 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.2152 4 C2 -1.1860 3.3090 0.0460 C.3 1 UNK 0.2084 5 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3531 6 C3 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0564 7 C4 1.3120 -0.8180 0.1150 C.ar 1 UNK 0.0184 8 C5 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0170 9 C6 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0566 10 C7 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0170 11 C8 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 12 C9 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 13 C10 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0015 14 H 3.1770 1.8750 0.3360 H 1 UNK 0.1659 @BOND 1 1 2 2 2 1 6 1 3 2 4 1 4 3 4 1 5 5 9 ar 6 5 6 ar 7 5 14 1 8 6 7 ar 9 7 8 ar 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03620_H_37 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0083 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK -0.0513 3 C2 3.3130 2.1970 0.3730 C.3 1 UNK 0.0856 4 C3 3.9560 2.7040 -0.9190 C.3 1 UNK 0.0245 5 C4 4.2820 2.2750 1.5540 C.3 1 UNK 0.0245 6 F -3.5480 -3.5220 0.2900 F 1 UNK -0.2042 7 C5 -2.3780 -2.8710 0.2480 C.ar 1 UNK 0.1401 8 C6 -1.6130 -2.7360 1.4070 C.ar 1 UNK 0.0296 9 C7 -0.3950 -2.0580 1.3630 C.ar 1 UNK 0.0024 10 C8 0.0570 -1.5160 0.1600 C.ar 1 UNK 0.0016 11 C9 -0.7070 -1.6510 -0.9980 C.ar 1 UNK 0.0024 12 C10 -1.9250 -2.3290 -0.9540 C.ar 1 UNK 0.0296 13 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3291 14 C11 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0592 15 C12 1.3120 -0.8180 0.1150 C.ar 1 UNK 0.0172 16 C13 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0172 17 C14 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0598 18 C15 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0172 19 C16 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 20 C17 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 21 C18 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0015 22 H -0.9150 3.0220 -0.0460 H 1 UNK 0.0624 @BOND 1 1 2 2 2 1 14 1 3 2 22 1 4 3 4 1 5 3 13 1 6 3 5 1 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 15 1 14 11 12 ar 15 13 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 21 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar @MOLECULE FDBF03620_H_38 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0149 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK 0.0076 3 C2 -2.5520 2.9800 -0.5790 C.3 1 UNK 0.0404 4 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.2183 5 C3 -1.1860 3.3090 0.0460 C.3 1 UNK 0.1742 6 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3531 7 C4 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0564 8 C5 1.3120 -0.8180 0.1150 C.ar 1 UNK 0.0184 9 C6 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0170 10 C7 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0566 11 C8 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0170 12 C9 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 13 C10 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 14 C11 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0015 15 H 3.1770 1.8750 0.3360 H 1 UNK 0.1659 @BOND 1 1 2 2 2 1 7 1 3 2 5 1 4 3 5 1 5 4 5 1 6 6 10 ar 7 6 7 ar 8 6 15 1 9 7 8 ar 10 8 9 ar 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03620_H_39 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0148 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK 0.0033 3 C2 3.3130 2.1970 0.3730 C.3 1 UNK 0.0856 4 C3 3.9560 2.7040 -0.9190 C.3 1 UNK 0.0245 5 C4 4.2820 2.2750 1.5540 C.3 1 UNK 0.0245 6 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.2229 7 C5 -1.1860 3.3090 0.0460 C.3 1 UNK 0.1528 8 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3291 9 C6 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0596 10 C7 1.3120 -0.8180 0.1150 C.ar 1 UNK 0.0186 11 C8 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0172 12 C9 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0598 13 C10 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0172 14 C11 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 15 C12 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 16 C13 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0015 17 H -2.1630 3.0740 -0.4010 H 1 UNK 0.0710 @BOND 1 1 2 2 2 1 9 1 3 2 7 1 4 3 4 1 5 3 8 1 6 3 5 1 7 6 7 1 8 7 17 1 9 8 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF03620_H_3 18 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3870 2.4400 -0.2460 N.3 1 UNK -0.2772 2 C 2.1290 1.2820 0.3110 C.3 1 UNK 0.0656 3 C1 1.6160 -0.0630 -0.3680 C.3 1 UNK 0.0374 4 C2 0.1010 -0.2090 -0.1730 C.3 1 UNK 0.0071 5 C3 -0.6260 1.0400 -0.6610 C.3 1 UNK 0.0177 6 C4 -0.0600 2.3020 -0.0100 C.3 1 UNK 0.0718 7 C5 2.4030 -1.2640 0.1300 C.ar 1 UNK -0.0200 8 C6 3.7180 -1.0260 0.5490 C.ar 1 UNK 0.0113 9 C7 4.3940 0.2090 0.6070 C.ar 1 UNK -0.0006 10 C8 3.6920 1.4550 0.1860 C.3 1 UNK 0.0442 11 C9 5.6580 -0.0510 1.0820 C.ar 1 UNK 0.0946 12 N1 5.7490 -1.4080 1.3120 N.ar 1 UNK -0.2442 13 C10 4.5630 -2.0290 0.9870 C.ar 1 UNK 0.0807 14 C11 4.1490 -3.3590 1.0290 C.ar 1 UNK 0.0191 15 C12 2.8400 -3.6220 0.5940 C.ar 1 UNK 0.0012 16 C13 1.9860 -2.6010 0.1460 C.ar 1 UNK -0.0041 17 C14 1.8370 3.7230 0.3020 C.3 1 UNK 0.0459 18 H 1.3200 4.5700 -0.1720 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 17 1 3 1 2 1 4 2 3 1 5 2 10 1 6 3 4 1 7 3 7 1 8 4 5 1 9 5 6 1 10 7 16 ar 11 7 8 ar 12 8 9 ar 13 8 13 ar 14 9 10 1 15 9 11 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 17 18 1 @MOLECULE FDBF03620_H_40 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0146 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK 0.0105 3 C2 3.3130 2.1970 0.3730 C.3 1 UNK 0.0856 4 C3 3.9560 2.7040 -0.9190 C.3 1 UNK 0.0245 5 C4 4.2820 2.2750 1.5540 C.3 1 UNK 0.0245 6 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.2152 7 C5 -1.1860 3.3090 0.0460 C.3 1 UNK 0.2084 8 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3295 9 C6 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0517 10 C7 1.3120 -0.8180 0.1150 C.ar 1 UNK -0.0278 11 C8 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0094 12 C9 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0592 13 C10 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0172 14 C11 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 15 C12 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 16 C13 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0009 17 H 0.3520 -1.3520 0.1500 H 1 UNK 0.0645 @BOND 1 1 2 2 2 1 9 1 3 2 7 1 4 3 4 1 5 3 8 1 6 3 5 1 7 6 7 1 8 8 12 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 17 1 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF03620_H_41 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0151 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK 0.0072 3 C2 3.3130 2.1970 0.3730 C.3 1 UNK 0.0856 4 C3 3.9560 2.7040 -0.9190 C.3 1 UNK 0.0245 5 C4 4.2820 2.2750 1.5540 C.3 1 UNK 0.0245 6 C5 -2.5520 2.9800 -0.5790 C.3 1 UNK 0.0113 7 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.2187 8 C6 -1.1860 3.3090 0.0460 C.3 1 UNK 0.1699 9 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3291 10 C7 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0596 11 C8 1.3120 -0.8180 0.1150 C.ar 1 UNK 0.0186 12 C9 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0172 13 C10 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0598 14 C11 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0172 15 C12 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 16 C13 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 17 C14 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0015 18 H -2.9610 2.0120 -0.2520 H 1 UNK 0.0342 @BOND 1 1 2 2 2 1 10 1 3 2 8 1 4 3 4 1 5 3 9 1 6 3 5 1 7 6 18 1 8 6 8 1 9 7 8 1 10 9 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF03620_H_42 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4960 1.5470 0.6330 C.2 1 UNK 0.0145 2 C1 -0.1780 2.2440 -0.2960 C.2 1 UNK 0.0075 3 C2 3.3130 2.1970 0.3730 C.3 1 UNK 0.0856 4 C3 3.9560 2.7040 -0.9190 C.3 1 UNK 0.0245 5 C4 4.2820 2.2750 1.5540 C.3 1 UNK 0.0245 6 C5 -2.5520 2.9800 -0.5790 C.3 1 UNK 0.0404 7 O -0.6930 4.5410 -0.4750 O.3 1 UNK -0.2183 8 C6 -1.1860 3.3090 0.0460 C.3 1 UNK 0.1742 9 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3295 10 C7 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0517 11 C8 1.3120 -0.8180 0.1150 C.ar 1 UNK -0.0278 12 C9 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0094 13 C10 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0592 14 C11 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0172 15 C12 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 16 C13 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 17 C14 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0009 18 H 0.3520 -1.3520 0.1500 H 1 UNK 0.0645 @BOND 1 1 2 2 2 1 10 1 3 2 8 1 4 3 4 1 5 3 9 1 6 3 5 1 7 6 8 1 8 7 8 1 9 9 13 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 18 1 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF03620_H_43 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7530 0.8680 0.2170 N.ar 1 UNK -0.3520 2 C 1.4450 0.5190 0.3290 C.ar 1 UNK 0.0724 3 C1 1.3120 -0.8180 0.1150 C.ar 1 UNK 0.0199 4 C2 2.6140 -1.3290 -0.1450 C.ar 1 UNK 0.0171 5 C3 3.5000 -0.2520 -0.0760 C.ar 1 UNK 0.0566 6 C4 4.8770 -0.3910 -0.2810 C.ar 1 UNK 0.0170 7 C5 5.3620 -1.6710 -0.5670 C.ar 1 UNK 0.0015 8 C6 4.5020 -2.7640 -0.6430 C.ar 1 UNK 0.0001 9 C7 3.1260 -2.6100 -0.4350 C.ar 1 UNK 0.0015 10 H 3.1770 1.8750 0.3360 H 1 UNK 0.1660 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03620_H_44 18 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8380 -2.8070 0.2580 C.3 1 UNK 0.0459 2 N 1.5650 -1.4520 -0.2280 N.3 1 UNK -0.2772 3 C1 0.2030 -0.9770 0.1200 C.3 1 UNK 0.0656 4 C2 -0.0290 0.4790 -0.4810 C.3 1 UNK 0.0374 5 C3 1.0560 1.4380 0.0240 C.3 1 UNK 0.0071 6 C4 2.4500 0.8770 -0.2660 C.3 1 UNK 0.0177 7 C5 2.5940 -0.5390 0.3020 C.3 1 UNK 0.0718 8 C6 -1.4400 0.9680 -0.2000 C.ar 1 UNK -0.0200 9 C7 -2.4320 -0.0110 -0.0610 C.ar 1 UNK 0.0113 10 C8 -2.2720 -1.4100 -0.1060 C.ar 1 UNK -0.0006 11 C9 -0.9180 -1.9920 -0.3270 C.3 1 UNK 0.0442 12 C10 -3.5190 -1.9590 0.0830 C.ar 1 UNK 0.0946 13 N1 -4.4150 -0.9210 0.2440 N.ar 1 UNK -0.2442 14 C11 -3.7630 0.2900 0.1560 C.ar 1 UNK 0.0807 15 C12 -4.2040 1.6090 0.2420 C.ar 1 UNK 0.0191 16 C13 -3.2290 2.6070 0.0850 C.ar 1 UNK 0.0012 17 C14 -1.8780 2.2980 -0.1390 C.ar 1 UNK -0.0041 18 H 2.8190 -3.1510 -0.1000 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 11 1 7 4 8 1 8 4 5 1 9 5 6 1 10 6 7 1 11 8 17 ar 12 8 9 ar 13 9 10 ar 14 9 14 ar 15 10 11 1 16 10 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF03620_H_45 18 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8380 -2.8070 0.2580 C.3 1 UNK 0.0896 2 N 1.5650 -1.4520 -0.2280 N.3 1 UNK -0.2724 3 C1 0.2030 -0.9770 0.1200 C.3 1 UNK 0.0659 4 C2 -0.0290 0.4790 -0.4810 C.3 1 UNK 0.0371 5 C3 1.0560 1.4380 0.0240 C.3 1 UNK 0.0029 6 C4 2.4500 0.8770 -0.2660 C.3 1 UNK -0.0060 7 C5 2.5940 -0.5390 0.3020 C.3 1 UNK 0.0678 8 C6 -1.4400 0.9680 -0.2000 C.ar 1 UNK -0.0200 9 C7 -2.4320 -0.0110 -0.0610 C.ar 1 UNK 0.0113 10 C8 -2.2720 -1.4100 -0.1060 C.ar 1 UNK -0.0006 11 C9 -0.9180 -1.9920 -0.3270 C.3 1 UNK 0.0442 12 C10 -3.5190 -1.9590 0.0830 C.ar 1 UNK 0.0946 13 N1 -4.4150 -0.9210 0.2440 N.ar 1 UNK -0.2442 14 C11 -3.7630 0.2900 0.1560 C.ar 1 UNK 0.0807 15 C12 -4.2040 1.6090 0.2420 C.ar 1 UNK 0.0191 16 C13 -3.2290 2.6070 0.0850 C.ar 1 UNK 0.0012 17 C14 -1.8780 2.2980 -0.1390 C.ar 1 UNK -0.0041 18 H 3.2270 1.5410 0.1430 H 1 UNK 0.0329 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 11 1 6 4 8 1 7 4 5 1 8 5 6 1 9 6 18 1 10 6 7 1 11 8 17 ar 12 8 9 ar 13 9 10 ar 14 9 14 ar 15 10 11 1 16 10 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF03620_H_46 19 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8380 -2.8070 0.2580 C.3 1 UNK 0.0459 2 C1 3.5290 1.7990 0.3020 C.3 1 UNK 0.0014 3 N 1.5650 -1.4520 -0.2280 N.3 1 UNK -0.2772 4 C2 0.2030 -0.9770 0.1200 C.3 1 UNK 0.0656 5 C3 -0.0290 0.4790 -0.4810 C.3 1 UNK 0.0374 6 C4 1.0560 1.4380 0.0240 C.3 1 UNK 0.0071 7 C5 2.4500 0.8770 -0.2660 C.3 1 UNK 0.0164 8 C6 2.5940 -0.5390 0.3020 C.3 1 UNK 0.0718 9 C7 -1.4400 0.9680 -0.2000 C.ar 1 UNK -0.0200 10 C8 -2.4320 -0.0110 -0.0610 C.ar 1 UNK 0.0113 11 C9 -2.2720 -1.4100 -0.1060 C.ar 1 UNK -0.0006 12 C10 -0.9180 -1.9920 -0.3270 C.3 1 UNK 0.0442 13 C11 -3.5190 -1.9590 0.0830 C.ar 1 UNK 0.0946 14 N1 -4.4150 -0.9210 0.2440 N.ar 1 UNK -0.2442 15 C12 -3.7630 0.2900 0.1560 C.ar 1 UNK 0.0807 16 C13 -4.2040 1.6090 0.2420 C.ar 1 UNK 0.0191 17 C14 -3.2290 2.6070 0.0850 C.ar 1 UNK 0.0012 18 C15 -1.8780 2.2980 -0.1390 C.ar 1 UNK -0.0041 19 H 2.8190 -3.1510 -0.1000 H 1 UNK 0.0495 @BOND 1 1 3 1 2 1 19 1 3 2 7 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 12 1 8 5 9 1 9 5 6 1 10 6 7 1 11 7 8 1 12 9 18 ar 13 9 10 ar 14 10 11 ar 15 10 15 ar 16 11 12 1 17 11 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar @MOLECULE FDBF03620_H_47 19 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8380 -2.8070 0.2580 C.3 1 UNK 0.0896 2 C1 3.5290 1.7990 0.3020 C.3 1 UNK -0.0250 3 N 1.5650 -1.4520 -0.2280 N.3 1 UNK -0.2722 4 C2 0.2030 -0.9770 0.1200 C.3 1 UNK 0.0659 5 C3 -0.0290 0.4790 -0.4810 C.3 1 UNK 0.0374 6 C4 1.0560 1.4380 0.0240 C.3 1 UNK 0.0068 7 C5 2.4500 0.8770 -0.2660 C.3 1 UNK 0.0121 8 C6 2.5940 -0.5390 0.3020 C.3 1 UNK 0.0718 9 C7 -1.4400 0.9680 -0.2000 C.ar 1 UNK -0.0200 10 C8 -2.4320 -0.0110 -0.0610 C.ar 1 UNK 0.0113 11 C9 -2.2720 -1.4100 -0.1060 C.ar 1 UNK -0.0006 12 C10 -0.9180 -1.9920 -0.3270 C.3 1 UNK 0.0442 13 C11 -3.5190 -1.9590 0.0830 C.ar 1 UNK 0.0946 14 N1 -4.4150 -0.9210 0.2440 N.ar 1 UNK -0.2442 15 C12 -3.7630 0.2900 0.1560 C.ar 1 UNK 0.0807 16 C13 -4.2040 1.6090 0.2420 C.ar 1 UNK 0.0191 17 C14 -3.2290 2.6070 0.0850 C.ar 1 UNK 0.0012 18 C15 -1.8780 2.2980 -0.1390 C.ar 1 UNK -0.0041 19 H 3.4490 2.8000 -0.1470 H 1 UNK 0.0313 @BOND 1 1 3 1 2 2 7 1 3 2 19 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 12 1 8 5 9 1 9 5 6 1 10 6 7 1 11 7 8 1 12 9 18 ar 13 9 10 ar 14 10 11 ar 15 10 15 ar 16 11 12 1 17 11 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar @MOLECULE FDBF03620_H_48 23 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9050 0.1090 -1.1170 O.3 1 UNK -0.2235 2 C 4.5940 0.1450 0.2770 C.3 1 UNK 0.1480 3 C1 3.2060 -0.4750 0.5140 C.3 1 UNK 0.0082 4 C2 2.0920 0.3640 -0.1420 C.3 1 UNK 0.0016 5 C3 2.1490 1.8180 0.3750 C.3 1 UNK 0.0159 6 C4 1.0290 2.6650 -0.2500 C.3 1 UNK 0.0723 7 N -0.2790 2.0710 0.0550 N.3 1 UNK -0.2688 8 C5 -0.3900 0.6980 -0.5110 C.3 1 UNK 0.0978 9 C6 0.6850 -0.2080 0.1130 C.3 1 UNK 0.0219 10 C7 -1.7790 0.1840 -0.2840 C.ar 1 UNK 0.0695 11 N1 -2.1960 -1.1130 -0.3870 N.ar 1 UNK -0.2487 12 C8 -3.5520 -1.1850 -0.1430 C.ar 1 UNK 0.0807 13 C9 -4.0060 0.1160 0.1020 C.ar 1 UNK 0.0149 14 C10 -2.8760 0.9710 -0.0030 C.ar 1 UNK -0.0045 15 C11 -2.7460 2.4450 0.1550 C.3 1 UNK 0.0450 16 C12 -1.3870 2.9420 -0.3920 C.3 1 UNK 0.0771 17 C13 -5.3730 0.3160 0.3770 C.ar 1 UNK 0.0012 18 C14 -6.2350 -0.7870 0.3990 C.ar 1 UNK 0.0001 19 C15 -5.7560 -2.0710 0.1510 C.ar 1 UNK 0.0015 20 C16 -4.4040 -2.2960 -0.1260 C.ar 1 UNK 0.0191 21 C17 3.5270 2.4410 0.1230 C.3 1 UNK 0.0040 22 C18 4.6390 1.5980 0.7530 C.3 1 UNK 0.0326 23 H 3.2090 -1.5070 0.1340 H 1 UNK 0.0340 @BOND 1 1 2 1 2 2 3 1 3 2 22 1 4 3 4 1 5 3 23 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 21 1 10 6 7 1 11 7 8 1 12 7 16 1 13 8 10 1 14 8 9 1 15 10 11 ar 16 10 14 ar 17 11 12 ar 18 12 20 ar 19 12 13 ar 20 13 14 ar 21 13 17 ar 22 14 15 1 23 15 16 1 24 17 18 ar 25 18 19 ar 26 19 20 ar 27 21 22 1 @MOLECULE FDBF03620_H_49 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.9970 4.2060 0.1870 F 1 UNK -0.2042 2 C 6.0610 3.2500 0.1390 C.ar 1 UNK 0.1402 3 C1 4.7820 3.5010 0.6360 C.ar 1 UNK 0.0311 4 C2 3.8070 2.5040 0.5880 C.ar 1 UNK 0.0198 5 C3 4.1210 1.2680 0.0420 C.ar 1 UNK 0.0641 6 C4 5.3890 1.0060 -0.4560 C.ar 1 UNK 0.0198 7 C5 6.3640 2.0030 -0.4080 C.ar 1 UNK 0.0311 8 Cl 3.2280 -5.5690 0.1790 Cl 1 UNK -0.0822 9 C6 3.2790 -3.8470 0.1290 C.ar 1 UNK 0.0577 10 C7 2.0850 -3.1270 0.0130 C.ar 1 UNK 0.0123 11 C8 2.1330 -1.7190 -0.0260 C.ar 1 UNK 0.0106 12 C9 1.1550 -0.6950 -0.1340 C.ar 1 UNK -0.0260 13 C10 1.8020 0.5150 -0.1200 C.ar 1 UNK 0.0717 14 N 3.1440 0.2700 -0.0070 N.ar 1 UNK -0.3055 15 C11 3.3750 -1.0860 0.0530 C.ar 1 UNK 0.0635 16 C12 4.5770 -1.7940 0.1700 C.ar 1 UNK 0.0184 17 C13 4.5050 -3.1890 0.2060 C.ar 1 UNK 0.0129 18 H 0.0670 -0.8390 -0.2160 H 1 UNK 0.0646 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 14 1 8 6 7 ar 9 8 9 1 10 9 10 ar 11 9 17 ar 12 10 11 ar 13 11 12 ar 14 11 15 ar 15 12 18 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF03620_H_4 17 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3870 2.4400 -0.2460 N.3 1 UNK -0.2980 2 C 2.1290 1.2820 0.3110 C.3 1 UNK 0.0625 3 C1 1.6160 -0.0630 -0.3680 C.3 1 UNK 0.0371 4 C2 0.1010 -0.2090 -0.1730 C.3 1 UNK 0.0071 5 C3 -0.6260 1.0400 -0.6610 C.3 1 UNK 0.0175 6 C4 -0.0600 2.3020 -0.0100 C.3 1 UNK 0.0686 7 C5 2.4030 -1.2640 0.1300 C.ar 1 UNK -0.0200 8 C6 3.7180 -1.0260 0.5490 C.ar 1 UNK 0.0113 9 C7 4.3940 0.2090 0.6070 C.ar 1 UNK -0.0006 10 C8 3.6920 1.4550 0.1860 C.3 1 UNK 0.0440 11 C9 5.6580 -0.0510 1.0820 C.ar 1 UNK 0.0946 12 N1 5.7490 -1.4080 1.3120 N.ar 1 UNK -0.2442 13 C10 4.5630 -2.0290 0.9870 C.ar 1 UNK 0.0807 14 C11 4.1490 -3.3590 1.0290 C.ar 1 UNK 0.0191 15 C12 2.8400 -3.6220 0.5940 C.ar 1 UNK 0.0012 16 C13 1.9860 -2.6010 0.1460 C.ar 1 UNK -0.0041 17 H 1.7250 3.4030 0.1650 H 1 UNK 0.1232 @BOND 1 1 6 1 2 1 17 1 3 1 2 1 4 2 3 1 5 2 10 1 6 3 4 1 7 3 7 1 8 4 5 1 9 5 6 1 10 7 16 ar 11 7 8 ar 12 8 9 ar 13 8 13 ar 14 9 10 1 15 9 11 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar @MOLECULE FDBF03620_H_50 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0960 0.0800 -0.4970 N.3 1 UNK -0.2180 2 C -2.6200 -0.4810 0.7750 C.3 1 UNK 0.0890 3 C1 -1.1110 -0.2830 0.9350 C.3 1 UNK 0.0232 4 C2 -0.3400 -0.8930 -0.2470 C.3 1 UNK 0.0267 5 C3 -0.9110 -0.3610 -1.5710 C.3 1 UNK 0.0232 6 C4 -2.4280 -0.5550 -1.6400 C.3 1 UNK 0.0890 7 Cl 3.2280 -5.5690 0.1790 Cl 1 UNK -0.0822 8 C5 3.2790 -3.8470 0.1290 C.ar 1 UNK 0.0578 9 C6 2.0850 -3.1270 0.0130 C.ar 1 UNK 0.0126 10 C7 2.1330 -1.7190 -0.0260 C.ar 1 UNK 0.0139 11 C8 1.1550 -0.6950 -0.1340 C.ar 1 UNK -0.0040 12 C9 1.8020 0.5150 -0.1200 C.ar 1 UNK 0.0680 13 N1 3.1440 0.2700 -0.0070 N.ar 1 UNK -0.3523 14 C10 3.3750 -1.0860 0.0530 C.ar 1 UNK 0.0564 15 C11 4.5770 -1.7940 0.1700 C.ar 1 UNK 0.0178 16 C12 4.5050 -3.1890 0.2060 C.ar 1 UNK 0.0129 17 H 3.9130 1.0560 0.0320 H 1 UNK 0.1660 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 11 1 7 5 6 1 8 7 8 1 9 8 9 ar 10 8 16 ar 11 9 10 ar 12 10 11 ar 13 10 14 ar 14 11 12 ar 15 12 13 ar 16 13 17 1 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF03620_H_51 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0960 0.0800 -0.4970 N.3 1 UNK -0.2715 2 C -2.6200 -0.4810 0.7750 C.3 1 UNK 0.0725 3 C1 -1.1110 -0.2830 0.9350 C.3 1 UNK 0.0218 4 C2 -0.3400 -0.8930 -0.2470 C.3 1 UNK 0.0266 5 C3 -0.9110 -0.3610 -1.5710 C.3 1 UNK 0.0218 6 C4 -2.4280 -0.5550 -1.6400 C.3 1 UNK 0.0725 7 Cl 3.2280 -5.5690 0.1790 Cl 1 UNK -0.0822 8 C5 3.2790 -3.8470 0.1290 C.ar 1 UNK 0.0578 9 C6 2.0850 -3.1270 0.0130 C.ar 1 UNK 0.0126 10 C7 2.1330 -1.7190 -0.0260 C.ar 1 UNK 0.0139 11 C8 1.1550 -0.6950 -0.1340 C.ar 1 UNK -0.0040 12 C9 1.8020 0.5150 -0.1200 C.ar 1 UNK 0.0680 13 N1 3.1440 0.2700 -0.0070 N.ar 1 UNK -0.3523 14 C10 3.3750 -1.0860 0.0530 C.ar 1 UNK 0.0564 15 C11 4.5770 -1.7940 0.1700 C.ar 1 UNK 0.0178 16 C12 4.5050 -3.1890 0.2060 C.ar 1 UNK 0.0129 17 C13 -4.5480 -0.0660 -0.6080 C.3 1 UNK 0.0896 18 H 3.9130 1.0560 0.0320 H 1 UNK 0.1660 @BOND 1 1 6 1 2 1 17 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 11 1 8 5 6 1 9 7 8 1 10 8 9 ar 11 8 16 ar 12 9 10 ar 13 10 11 ar 14 10 14 ar 15 11 12 ar 16 12 13 ar 17 13 18 1 18 13 14 ar 19 14 15 ar 20 15 16 ar @MOLECULE FDBF03620_H_52 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0960 0.0800 -0.4970 N.3 1 UNK -0.2727 2 C -2.6200 -0.4810 0.7750 C.3 1 UNK 0.0724 3 C1 -1.1110 -0.2830 0.9350 C.3 1 UNK 0.0218 4 C2 -0.3400 -0.8930 -0.2470 C.3 1 UNK 0.0266 5 C3 -0.9110 -0.3610 -1.5710 C.3 1 UNK 0.0218 6 C4 -2.4280 -0.5550 -1.6400 C.3 1 UNK 0.0724 7 Cl 3.2280 -5.5690 0.1790 Cl 1 UNK -0.0822 8 C5 3.2790 -3.8470 0.1290 C.ar 1 UNK 0.0578 9 C6 2.0850 -3.1270 0.0130 C.ar 1 UNK 0.0126 10 C7 2.1330 -1.7190 -0.0260 C.ar 1 UNK 0.0139 11 C8 1.1550 -0.6950 -0.1340 C.ar 1 UNK -0.0040 12 C9 1.8020 0.5150 -0.1200 C.ar 1 UNK 0.0680 13 N1 3.1440 0.2700 -0.0070 N.ar 1 UNK -0.3523 14 C10 3.3750 -1.0860 0.0530 C.ar 1 UNK 0.0564 15 C11 4.5770 -1.7940 0.1700 C.ar 1 UNK 0.0178 16 C12 4.5050 -3.1890 0.2060 C.ar 1 UNK 0.0129 17 C13 -5.2390 0.6270 0.5570 C.3 1 UNK 0.0188 18 C14 -4.5480 -0.0660 -0.6080 C.3 1 UNK 0.0721 19 H 3.9130 1.0560 0.0320 H 1 UNK 0.1660 @BOND 1 1 6 1 2 1 18 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 11 1 8 5 6 1 9 7 8 1 10 8 9 ar 11 8 16 ar 12 9 10 ar 13 10 11 ar 14 10 14 ar 15 11 12 ar 16 12 13 ar 17 13 19 1 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 17 18 1 @MOLECULE FDBF03620_H_53 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.2280 -5.5690 0.1790 Cl 1 UNK -0.0822 2 C 3.2790 -3.8470 0.1290 C.ar 1 UNK 0.0578 3 C1 2.0850 -3.1270 0.0130 C.ar 1 UNK 0.0129 4 C2 2.1330 -1.7190 -0.0260 C.ar 1 UNK 0.0179 5 C3 1.1550 -0.6950 -0.1340 C.ar 1 UNK 0.0199 6 C4 1.8020 0.5150 -0.1200 C.ar 1 UNK 0.0724 7 N 3.1440 0.2700 -0.0070 N.ar 1 UNK -0.3520 8 C5 3.3750 -1.0860 0.0530 C.ar 1 UNK 0.0567 9 C6 4.5770 -1.7940 0.1700 C.ar 1 UNK 0.0178 10 C7 4.5050 -3.1890 0.2060 C.ar 1 UNK 0.0129 11 H 3.9130 1.0560 0.0320 H 1 UNK 0.1660 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 5 ar 6 4 8 ar 7 5 6 ar 8 6 7 ar 9 7 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03620_H_54 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3320 0.0430 1.8390 C.3 1 UNK 0.0805 2 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.2866 3 C1 5.8650 2.7260 -0.8900 C.ar 1 UNK 0.1958 4 C2 5.6060 1.4850 -1.4830 C.ar 1 UNK 0.0432 5 C3 4.6720 0.6180 -0.8810 C.ar 1 UNK 0.0164 6 C4 4.0330 1.0280 0.2920 C.ar 1 UNK 0.0595 7 N 3.1930 0.0110 0.6520 N.ar 1 UNK -0.3307 8 C5 3.2620 -1.0240 -0.2270 C.ar 1 UNK 0.0713 9 C6 4.1760 -0.6780 -1.1960 C.ar 1 UNK -0.0032 10 C7 4.5750 -1.5000 -2.3590 C.3 1 UNK 0.0326 11 C8 4.2830 2.2650 0.8950 C.ar 1 UNK 0.0204 12 C9 5.2130 3.1080 0.2800 C.ar 1 UNK 0.0435 13 H 1.3440 0.4730 1.6170 H 1 UNK 0.0570 @BOND 1 1 7 1 2 1 13 1 3 2 3 1 4 3 4 ar 5 3 12 ar 6 4 5 ar 7 5 9 ar 8 5 6 ar 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 1 14 11 12 ar @MOLECULE FDBF03620_H_55 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3320 0.0430 1.8390 C.3 1 UNK 0.1298 2 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.2866 3 C1 5.8650 2.7260 -0.8900 C.ar 1 UNK 0.1958 4 C2 5.6060 1.4850 -1.4830 C.ar 1 UNK 0.0432 5 C3 4.6720 0.6180 -0.8810 C.ar 1 UNK 0.0158 6 C4 4.0330 1.0280 0.2920 C.ar 1 UNK 0.0594 7 N 3.1930 0.0110 0.6520 N.ar 1 UNK -0.3324 8 C5 3.2620 -1.0240 -0.2270 C.ar 1 UNK 0.0104 9 C6 4.1760 -0.6780 -1.1960 C.ar 1 UNK -0.0125 10 C7 4.5750 -1.5000 -2.3590 C.3 1 UNK 0.0319 11 C8 4.2830 2.2650 0.8950 C.ar 1 UNK 0.0204 12 C9 5.2130 3.1080 0.2800 C.ar 1 UNK 0.0435 13 H 2.6690 -1.9440 -0.1260 H 1 UNK 0.0812 @BOND 1 1 7 1 2 2 3 1 3 3 4 ar 4 3 12 ar 5 4 5 ar 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 8 13 1 13 9 10 1 14 11 12 ar @MOLECULE FDBF03620_H_56 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2460 -5.7060 0.2850 O.3 1 UNK -0.2866 2 C 0.9800 -4.5660 0.1600 C.ar 1 UNK 0.1957 3 C1 2.2400 -4.4800 0.7520 C.ar 1 UNK 0.0421 4 C2 2.9920 -3.3130 0.6250 C.ar 1 UNK 0.0047 5 C3 2.4820 -2.2350 -0.0940 C.ar 1 UNK 0.0155 6 C4 1.2240 -2.3170 -0.6860 C.ar 1 UNK 0.0047 7 C5 0.4720 -3.4850 -0.5590 C.ar 1 UNK 0.0421 8 O1 6.7690 3.5690 -1.4660 O.3 1 UNK -0.2866 9 C6 5.8650 2.7260 -0.8900 C.ar 1 UNK 0.1958 10 C7 5.6060 1.4850 -1.4830 C.ar 1 UNK 0.0432 11 C8 4.6720 0.6180 -0.8810 C.ar 1 UNK 0.0162 12 C9 4.0330 1.0280 0.2920 C.ar 1 UNK 0.0565 13 N 3.1930 0.0110 0.6520 N.ar 1 UNK -0.3534 14 C10 3.2620 -1.0240 -0.2270 C.ar 1 UNK 0.0526 15 C11 4.1760 -0.6780 -1.1960 C.ar 1 UNK -0.0048 16 C12 4.5750 -1.5000 -2.3590 C.3 1 UNK 0.0326 17 C13 4.2830 2.2650 0.8950 C.ar 1 UNK 0.0202 18 C14 5.2130 3.1080 0.2800 C.ar 1 UNK 0.0435 19 H 2.5470 0.0350 1.5420 H 1 UNK 0.1659 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 14 1 8 6 7 ar 9 8 9 1 10 9 10 ar 11 9 18 ar 12 10 11 ar 13 11 15 ar 14 11 12 ar 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 13 19 1 19 14 15 ar 20 15 16 1 21 17 18 ar @MOLECULE FDBF03620_H_57 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3320 0.0430 1.8390 C.3 1 UNK 0.0805 2 O 0.2460 -5.7060 0.2850 O.3 1 UNK -0.2866 3 C1 0.9800 -4.5660 0.1600 C.ar 1 UNK 0.1957 4 C2 2.2400 -4.4800 0.7520 C.ar 1 UNK 0.0421 5 C3 2.9920 -3.3130 0.6250 C.ar 1 UNK 0.0047 6 C4 2.4820 -2.2350 -0.0940 C.ar 1 UNK 0.0157 7 C5 1.2240 -2.3170 -0.6860 C.ar 1 UNK 0.0047 8 C6 0.4720 -3.4850 -0.5590 C.ar 1 UNK 0.0421 9 O1 6.7690 3.5690 -1.4660 O.3 1 UNK -0.2866 10 C7 5.8650 2.7260 -0.8900 C.ar 1 UNK 0.1958 11 C8 5.6060 1.4850 -1.4830 C.ar 1 UNK 0.0432 12 C9 4.6720 0.6180 -0.8810 C.ar 1 UNK 0.0164 13 C10 4.0330 1.0280 0.2920 C.ar 1 UNK 0.0595 14 N 3.1930 0.0110 0.6520 N.ar 1 UNK -0.3318 15 C11 3.2620 -1.0240 -0.2270 C.ar 1 UNK 0.0555 16 C12 4.1760 -0.6780 -1.1960 C.ar 1 UNK -0.0046 17 C13 4.5750 -1.5000 -2.3590 C.3 1 UNK 0.0326 18 C14 4.2830 2.2650 0.8950 C.ar 1 UNK 0.0204 19 C15 5.2130 3.1080 0.2800 C.ar 1 UNK 0.0435 20 H 1.3440 0.4730 1.6170 H 1 UNK 0.0570 @BOND 1 1 14 1 2 1 20 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 15 1 10 7 8 ar 11 9 10 1 12 10 11 ar 13 10 19 ar 14 11 12 ar 15 12 16 ar 16 12 13 ar 17 13 14 ar 18 13 18 ar 19 14 15 ar 20 15 16 ar 21 16 17 1 22 18 19 ar @MOLECULE FDBF03620_H_58 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9930 0.6260 1.5390 C.ar 1 UNK 0.0003 2 C1 0.8930 1.7910 0.7770 C.ar 1 UNK -0.0030 3 C2 -0.3590 2.3360 0.4970 C.ar 1 UNK -0.0086 4 C3 -1.5050 1.7140 0.9810 C.ar 1 UNK -0.0451 5 C4 -1.4140 0.5530 1.7400 C.ar 1 UNK -0.0086 6 C5 -0.1610 0.0070 2.0200 C.ar 1 UNK -0.0030 7 C6 2.3320 0.0430 1.8390 C.3 1 UNK 0.1327 8 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.2866 9 C7 5.8650 2.7260 -0.8900 C.ar 1 UNK 0.1958 10 C8 5.6060 1.4850 -1.4830 C.ar 1 UNK 0.0432 11 C9 4.6720 0.6180 -0.8810 C.ar 1 UNK 0.0165 12 C10 4.0330 1.0280 0.2920 C.ar 1 UNK 0.0601 13 N 3.1930 0.0110 0.6520 N.ar 1 UNK -0.3221 14 C11 3.2620 -1.0240 -0.2270 C.ar 1 UNK 0.0718 15 C12 4.1760 -0.6780 -1.1960 C.ar 1 UNK -0.0031 16 C13 4.5750 -1.5000 -2.3590 C.3 1 UNK 0.0326 17 C14 4.2830 2.2650 0.8950 C.ar 1 UNK 0.0205 18 C15 5.2130 3.1080 0.2800 C.ar 1 UNK 0.0435 19 H -2.4920 2.1440 0.7590 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 19 1 7 4 5 ar 8 5 6 ar 9 7 13 1 10 8 9 1 11 9 10 ar 12 9 18 ar 13 10 11 ar 14 11 15 ar 15 11 12 ar 16 12 13 ar 17 12 17 ar 18 13 14 ar 19 14 15 ar 20 15 16 1 21 17 18 ar @MOLECULE FDBF03620_H_59 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9930 0.6260 1.5390 C.ar 1 UNK 0.0004 2 C1 0.8930 1.7910 0.7770 C.ar 1 UNK -0.0024 3 C2 -0.3590 2.3360 0.4970 C.ar 1 UNK -0.0003 4 C3 -1.5050 1.7140 0.9810 C.ar 1 UNK -0.0000 5 C4 -1.4140 0.5530 1.7400 C.ar 1 UNK -0.0003 6 C5 -0.1610 0.0070 2.0200 C.ar 1 UNK -0.0024 7 C6 2.3320 0.0430 1.8390 C.3 1 UNK 0.1321 8 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.2866 9 C7 5.8650 2.7260 -0.8900 C.ar 1 UNK 0.1958 10 C8 5.6060 1.4850 -1.4830 C.ar 1 UNK 0.0432 11 C9 4.6720 0.6180 -0.8810 C.ar 1 UNK 0.0158 12 C10 4.0330 1.0280 0.2920 C.ar 1 UNK 0.0596 13 N 3.1930 0.0110 0.6520 N.ar 1 UNK -0.3302 14 C11 3.2620 -1.0240 -0.2270 C.ar 1 UNK 0.0107 15 C12 4.1760 -0.6780 -1.1960 C.ar 1 UNK -0.0125 16 C13 4.5750 -1.5000 -2.3590 C.3 1 UNK 0.0319 17 C14 4.2830 2.2650 0.8950 C.ar 1 UNK 0.0205 18 C15 5.2130 3.1080 0.2800 C.ar 1 UNK 0.0435 19 H 2.6690 -1.9440 -0.1260 H 1 UNK 0.0812 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 13 1 9 8 9 1 10 9 10 ar 11 9 18 ar 12 10 11 ar 13 11 15 ar 14 11 12 ar 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 14 19 1 20 15 16 1 21 17 18 ar @MOLECULE FDBF03620_H_5 17 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3870 2.4400 -0.2460 N.3 1 UNK -0.2191 2 C 2.1290 1.2820 0.3110 C.3 1 UNK 0.0811 3 C1 1.6160 -0.0630 -0.3680 C.3 1 UNK 0.0384 4 C2 0.1010 -0.2090 -0.1730 C.3 1 UNK 0.0030 5 C3 -0.6260 1.0400 -0.6610 C.3 1 UNK -0.0046 6 C4 -0.0600 2.3020 -0.0100 C.3 1 UNK 0.0844 7 C5 2.4030 -1.2640 0.1300 C.ar 1 UNK -0.0199 8 C6 3.7180 -1.0260 0.5490 C.ar 1 UNK 0.0113 9 C7 4.3940 0.2090 0.6070 C.ar 1 UNK -0.0005 10 C8 3.6920 1.4550 0.1860 C.3 1 UNK 0.0457 11 C9 5.6580 -0.0510 1.0820 C.ar 1 UNK 0.0946 12 N1 5.7490 -1.4080 1.3120 N.ar 1 UNK -0.2442 13 C10 4.5630 -2.0290 0.9870 C.ar 1 UNK 0.0807 14 C11 4.1490 -3.3590 1.0290 C.ar 1 UNK 0.0191 15 C12 2.8400 -3.6220 0.5940 C.ar 1 UNK 0.0012 16 C13 1.9860 -2.6010 0.1460 C.ar 1 UNK -0.0041 17 H -1.7010 0.9550 -0.4420 H 1 UNK 0.0330 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 10 1 5 3 4 1 6 3 7 1 7 4 5 1 8 5 17 1 9 5 6 1 10 7 16 ar 11 7 8 ar 12 8 9 ar 13 8 13 ar 14 9 10 1 15 9 11 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar @MOLECULE FDBF03620_H_60 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9930 0.6260 1.5390 C.ar 1 UNK 0.0006 2 C1 0.8930 1.7910 0.7770 C.ar 1 UNK 0.0009 3 C2 -0.3590 2.3360 0.4970 C.ar 1 UNK 0.0418 4 C3 -1.5050 1.7140 0.9810 C.ar 1 UNK 0.1957 5 C4 -1.4140 0.5530 1.7400 C.ar 1 UNK 0.0418 6 C5 -0.1610 0.0070 2.0200 C.ar 1 UNK 0.0009 7 C6 2.3320 0.0430 1.8390 C.3 1 UNK 0.1321 8 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.2866 9 C7 5.8650 2.7260 -0.8900 C.ar 1 UNK 0.1958 10 C8 5.6060 1.4850 -1.4830 C.ar 1 UNK 0.0432 11 C9 4.6720 0.6180 -0.8810 C.ar 1 UNK 0.0158 12 C10 4.0330 1.0280 0.2920 C.ar 1 UNK 0.0596 13 N 3.1930 0.0110 0.6520 N.ar 1 UNK -0.3302 14 C11 3.2620 -1.0240 -0.2270 C.ar 1 UNK 0.0107 15 C12 4.1760 -0.6780 -1.1960 C.ar 1 UNK -0.0125 16 C13 4.5750 -1.5000 -2.3590 C.3 1 UNK 0.0319 17 C14 4.2830 2.2650 0.8950 C.ar 1 UNK 0.0205 18 C15 5.2130 3.1080 0.2800 C.ar 1 UNK 0.0435 19 O1 -2.7350 2.2500 0.7040 O.3 1 UNK -0.2866 20 H 2.6690 -1.9440 -0.1260 H 1 UNK 0.0812 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 19 1 7 4 5 ar 8 5 6 ar 9 7 13 1 10 8 9 1 11 9 10 ar 12 9 18 ar 13 10 11 ar 14 11 15 ar 15 11 12 ar 16 12 13 ar 17 12 17 ar 18 13 14 ar 19 14 15 ar 20 14 20 1 21 15 16 1 22 17 18 ar @MOLECULE FDBF03620_H_61 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9930 0.6260 1.5390 C.ar 1 UNK 0.0006 2 C1 0.8930 1.7910 0.7770 C.ar 1 UNK 0.0007 3 C2 -0.3590 2.3360 0.4970 C.ar 1 UNK 0.0364 4 C3 -1.5050 1.7140 0.9810 C.ar 1 UNK 0.1337 5 C4 -1.4140 0.5530 1.7400 C.ar 1 UNK 0.0364 6 C5 -0.1610 0.0070 2.0200 C.ar 1 UNK 0.0007 7 C6 2.3320 0.0430 1.8390 C.3 1 UNK 0.1328 8 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.2866 9 C7 5.8650 2.7260 -0.8900 C.ar 1 UNK 0.1958 10 C8 5.6060 1.4850 -1.4830 C.ar 1 UNK 0.0432 11 C9 4.6720 0.6180 -0.8810 C.ar 1 UNK 0.0165 12 C10 4.0330 1.0280 0.2920 C.ar 1 UNK 0.0601 13 N 3.1930 0.0110 0.6520 N.ar 1 UNK -0.3221 14 C11 3.2620 -1.0240 -0.2270 C.ar 1 UNK 0.0718 15 C12 4.1760 -0.6780 -1.1960 C.ar 1 UNK -0.0031 16 C13 4.5750 -1.5000 -2.3590 C.3 1 UNK 0.0326 17 C14 4.2830 2.2650 0.8950 C.ar 1 UNK 0.0205 18 C15 5.2130 3.1080 0.2800 C.ar 1 UNK 0.0435 19 O1 -2.7350 2.2500 0.7040 O.3 1 UNK -0.5055 20 H -3.5780 1.5470 0.6330 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 19 1 7 4 5 ar 8 5 6 ar 9 7 13 1 10 8 9 1 11 9 10 ar 12 9 18 ar 13 10 11 ar 14 11 15 ar 15 11 12 ar 16 12 13 ar 17 12 17 ar 18 13 14 ar 19 14 15 ar 20 15 16 1 21 17 18 ar 22 19 20 1 @MOLECULE FDBF03620_H_62 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.7690 3.5690 -1.4660 O.3 1 UNK -0.2866 2 C 5.8650 2.7260 -0.8900 C.ar 1 UNK 0.1958 3 C1 5.6060 1.4850 -1.4830 C.ar 1 UNK 0.0432 4 C2 4.6720 0.6180 -0.8810 C.ar 1 UNK 0.0162 5 C3 4.0330 1.0280 0.2920 C.ar 1 UNK 0.0565 6 N 3.1930 0.0110 0.6520 N.ar 1 UNK -0.3523 7 C4 3.2620 -1.0240 -0.2270 C.ar 1 UNK 0.0681 8 C5 4.1760 -0.6780 -1.1960 C.ar 1 UNK -0.0034 9 C6 4.5750 -1.5000 -2.3590 C.3 1 UNK 0.0326 10 C7 4.2830 2.2650 0.8950 C.ar 1 UNK 0.0202 11 C8 5.2130 3.1080 0.2800 C.ar 1 UNK 0.0435 12 H 2.5470 0.0350 1.5420 H 1 UNK 0.1660 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 6 12 1 11 7 8 ar 12 8 9 1 13 10 11 ar @MOLECULE FDBF03620_H_63 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1240 0.5750 -0.3560 C.3 1 UNK 0.0888 2 C1 -3.0430 0.5510 0.8780 C.3 1 UNK 0.0461 3 N -0.7140 0.5490 0.0150 N.3 1 UNK -0.2451 4 N1 -6.5330 1.2300 0.0370 N.ar 1 UNK -0.2500 5 C2 -5.2720 1.6590 0.3530 C.ar 1 UNK 0.0554 6 C3 -4.4790 0.5480 0.5280 C.ar 1 UNK -0.0057 7 C4 -5.2890 -0.6010 0.3110 C.ar 1 UNK 0.0148 8 C5 -6.5730 -0.1460 0.0050 C.ar 1 UNK 0.0806 9 C6 -7.6370 -1.0130 -0.2690 C.ar 1 UNK 0.0191 10 C7 -7.3780 -2.3860 -0.2280 C.ar 1 UNK 0.0015 11 C8 -6.1070 -2.8690 0.0740 C.ar 1 UNK 0.0001 12 C9 -5.0520 -1.9900 0.3460 C.ar 1 UNK 0.0012 13 C10 -4.9600 3.0980 0.4510 C.3 1 UNK 0.0518 14 H -0.0730 0.5740 -0.8790 H 1 UNK 0.1414 @BOND 1 1 3 1 2 1 2 1 3 2 6 1 4 3 14 1 5 4 8 ar 6 4 5 ar 7 5 13 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF03620_H_64 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1340 0.5820 -1.1680 C.3 1 UNK 0.0630 2 C1 -2.1240 0.5750 -0.3560 C.3 1 UNK 0.0930 3 C2 -3.0430 0.5510 0.8780 C.3 1 UNK 0.0464 4 N -0.7140 0.5490 0.0150 N.3 1 UNK -0.2222 5 N1 -6.5330 1.2300 0.0370 N.ar 1 UNK -0.2500 6 C3 -5.2720 1.6590 0.3530 C.ar 1 UNK 0.0554 7 C4 -4.4790 0.5480 0.5280 C.ar 1 UNK -0.0057 8 C5 -5.2890 -0.6010 0.3110 C.ar 1 UNK 0.0148 9 C6 -6.5730 -0.1460 0.0050 C.ar 1 UNK 0.0806 10 C7 -7.6370 -1.0130 -0.2690 C.ar 1 UNK 0.0191 11 C8 -7.3780 -2.3860 -0.2280 C.ar 1 UNK 0.0015 12 C9 -6.1070 -2.8690 0.0740 C.ar 1 UNK 0.0001 13 C10 -5.0520 -1.9900 0.3460 C.ar 1 UNK 0.0012 14 C11 -4.9600 3.0980 0.4510 C.3 1 UNK 0.0518 15 H 1.2030 0.5680 -0.9070 H 1 UNK 0.0510 @BOND 1 1 15 1 2 1 4 1 3 2 4 1 4 2 3 1 5 3 7 1 6 5 9 ar 7 5 6 ar 8 6 14 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF03620_H_65 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6680 1.1210 -0.3930 O.2 1 UNK -0.2956 2 C 0.2720 -0.0460 -0.3760 C.2 1 UNK 0.1529 3 N -2.9820 -1.5570 -0.0400 N.ar 1 UNK -0.3240 4 C1 -3.3690 -0.2380 0.0370 C.ar 1 UNK 0.0601 5 C2 -2.2140 0.5380 -0.0760 C.ar 1 UNK 0.0197 6 C3 -1.1550 -0.3690 -0.2200 C.ar 1 UNK 0.0494 7 C4 -1.6240 -1.6410 -0.1980 C.ar 1 UNK 0.0785 8 C5 -2.3310 1.9410 -0.0280 C.ar 1 UNK 0.0016 9 C6 -3.5980 2.5150 0.1320 C.ar 1 UNK 0.0001 10 C7 -4.7340 1.7160 0.2430 C.ar 1 UNK 0.0015 11 C8 -4.6420 0.3220 0.1970 C.ar 1 UNK 0.0172 12 C9 -3.8660 -2.6990 0.0350 C.3 1 UNK 0.1305 13 H 1.0050 -0.8590 -0.4800 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 13 1 3 2 6 1 4 3 7 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 4 11 ar 9 5 6 ar 10 5 8 ar 11 6 7 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar @MOLECULE FDBF03620_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3440 -2.9450 -0.7810 N.ar 1 UNK -0.2442 2 C 1.1460 -2.5460 -0.2320 C.ar 1 UNK 0.0810 3 C1 1.1610 -1.1510 -0.1800 C.ar 1 UNK 0.0146 4 C2 2.4090 -0.7270 -0.7170 C.ar 1 UNK -0.0002 5 C3 3.1140 -1.8520 -1.0780 C.ar 1 UNK 0.0946 6 C4 0.0400 -0.4790 0.3460 C.ar 1 UNK -0.0071 7 C5 -1.0520 -1.2270 0.8010 C.ar 1 UNK -0.0450 8 C6 -1.0400 -2.6190 0.7370 C.ar 1 UNK -0.0068 9 C7 0.0610 -3.3070 0.2190 C.ar 1 UNK 0.0185 10 N1 4.0670 2.5600 0.2210 N.3 1 UNK -0.2700 11 C8 4.7500 3.0200 1.4310 C.3 1 UNK 0.0897 12 C9 2.9220 3.4220 -0.0760 C.3 1 UNK 0.0897 13 C10 3.6390 1.1730 0.3700 C.3 1 UNK 0.0769 14 C11 2.8740 0.6670 -0.8680 C.3 1 UNK 0.0453 15 H -1.9300 -0.7080 1.2130 H 1 UNK 0.0630 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 4 14 1 9 6 7 ar 10 7 8 ar 11 7 15 1 12 8 9 ar 13 10 12 1 14 10 13 1 15 10 11 1 16 13 14 1 @MOLECULE FDBF03620_H_7 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3440 -2.9450 -0.7810 N.ar 1 UNK -0.2442 2 C 1.1460 -2.5460 -0.2320 C.ar 1 UNK 0.0810 3 C1 1.1610 -1.1510 -0.1800 C.ar 1 UNK 0.0149 4 C2 2.4090 -0.7270 -0.7170 C.ar 1 UNK -0.0002 5 C3 3.1140 -1.8520 -1.0780 C.ar 1 UNK 0.0946 6 C4 0.0400 -0.4790 0.3460 C.ar 1 UNK -0.0033 7 C5 -1.0520 -1.2270 0.8010 C.ar 1 UNK -0.0264 8 C6 -1.0400 -2.6190 0.7370 C.ar 1 UNK -0.0030 9 C7 0.0610 -3.3070 0.2190 C.ar 1 UNK 0.0188 10 C8 -2.2440 -0.5220 1.3600 C.3 1 UNK 0.0002 11 N1 4.0670 2.5600 0.2210 N.3 1 UNK -0.2700 12 C9 4.7500 3.0200 1.4310 C.3 1 UNK 0.0897 13 C10 2.9220 3.4220 -0.0760 C.3 1 UNK 0.0897 14 C11 3.6390 1.1730 0.3700 C.3 1 UNK 0.0769 15 C12 2.8740 0.6670 -0.8680 C.3 1 UNK 0.0453 16 H -2.9900 -0.2860 0.5870 H 1 UNK 0.0361 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 4 15 1 9 6 7 ar 10 7 8 ar 11 7 10 1 12 8 9 ar 13 10 16 1 14 11 13 1 15 11 14 1 16 11 12 1 17 14 15 1 @MOLECULE FDBF03620_H_8 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3440 -2.9450 -0.7810 N.ar 1 UNK -0.2442 2 C 1.1460 -2.5460 -0.2320 C.ar 1 UNK 0.0810 3 C1 1.1610 -1.1510 -0.1800 C.ar 1 UNK 0.0149 4 C2 2.4090 -0.7270 -0.7170 C.ar 1 UNK -0.0020 5 C3 3.1140 -1.8520 -1.0780 C.ar 1 UNK 0.0946 6 C4 0.0400 -0.4790 0.3460 C.ar 1 UNK -0.0030 7 C5 -1.0520 -1.2270 0.8010 C.ar 1 UNK -0.0202 8 C6 -1.0400 -2.6190 0.7370 C.ar 1 UNK -0.0027 9 C7 0.0610 -3.3070 0.2190 C.ar 1 UNK 0.0188 10 O -5.1310 1.1880 -0.0380 O.3 1 UNK -0.4316 11 C8 -4.6300 0.1750 0.8530 C.3 1 UNK 0.2320 12 C9 -3.2720 -0.1970 0.2940 C.3 1 UNK 0.1467 13 N1 -2.9430 0.9610 -0.4740 N.am 1 UNK -0.1663 14 C10 -4.0680 1.7150 -0.7290 C.2 1 UNK 0.4212 15 O1 -4.1460 2.6920 -1.4590 O.2 1 UNK -0.2246 16 C11 -2.2440 -0.5220 1.3600 C.3 1 UNK 0.0519 17 C12 3.6390 1.1730 0.3700 C.3 1 UNK -0.0216 18 C13 2.8740 0.6670 -0.8680 C.3 1 UNK 0.0235 19 H 3.9620 2.2180 0.2580 H 1 UNK 0.0316 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 3 6 ar 7 4 5 ar 8 4 18 1 9 6 7 ar 10 7 8 ar 11 7 16 1 12 8 9 ar 13 10 14 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 16 1 18 13 14 am 19 14 15 2 20 17 18 1 21 17 19 1 @MOLECULE FDBF03620_H_9 18 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2250 -2.4600 -0.0030 N.3 1 UNK -0.2688 2 C 1.3420 -1.5310 -0.3350 C.3 1 UNK 0.0843 3 C1 1.0210 -0.0450 0.0070 C.2 1 UNK -0.0119 4 C2 2.1390 0.9250 -0.0330 C.ar 1 UNK -0.0018 5 C3 3.4030 0.3370 0.0910 C.ar 1 UNK 0.0150 6 C4 3.7410 -1.0220 0.2590 C.ar 1 UNK 0.0001 7 C5 2.6670 -2.0470 0.3400 C.3 1 UNK 0.0484 8 C6 5.1130 -1.0920 0.3320 C.ar 1 UNK 0.0946 9 N1 5.6040 0.1910 0.2100 N.ar 1 UNK -0.2442 10 C7 4.5670 1.0870 0.0650 C.ar 1 UNK 0.0810 11 C8 4.5390 2.4740 -0.0850 C.ar 1 UNK 0.0191 12 C9 3.2740 3.0710 -0.2090 C.ar 1 UNK 0.0015 13 C10 2.0930 2.3160 -0.1850 C.ar 1 UNK -0.0002 14 C11 -0.2200 0.3420 0.3500 C.2 1 UNK -0.0323 15 C12 -1.3730 -0.6150 0.3450 C.3 1 UNK 0.0155 16 C13 -1.0670 -1.9020 -0.4260 C.3 1 UNK 0.0724 17 C14 0.4040 -3.7830 -0.6100 C.3 1 UNK 0.0899 18 H -2.2190 -0.0940 -0.1270 H 1 UNK 0.0375 @BOND 1 1 17 1 2 1 16 1 3 1 2 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 14 2 8 4 13 ar 9 4 5 ar 10 5 10 ar 11 5 6 ar 12 6 8 ar 13 6 7 1 14 8 9 ar 15 9 10 ar 16 10 11 ar 17 11 12 ar 18 12 13 ar 19 14 15 1 20 15 16 1 21 15 18 1 @MOLECULE FDBF03622_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9660 -0.7130 0.2800 N.ar 1 UNK -0.3281 2 C -1.1800 -0.2790 1.6450 C.3 1 UNK 0.1068 3 C1 -2.7180 -0.3010 1.7580 C.3 1 UNK 0.0417 4 C2 -3.2590 -0.2290 0.3050 C.3 1 UNK 0.1433 5 C3 -2.0970 -0.6900 -0.4820 C.ar 1 UNK 0.0476 6 C4 -1.7640 -1.1230 -1.7380 C.ar 1 UNK 0.0148 7 C5 -0.3640 -1.4110 -1.7000 C.ar 1 UNK 0.0209 8 C6 0.1020 -1.1450 -0.4210 C.ar 1 UNK 0.0909 9 O -4.5940 1.6940 0.6580 O.co2 1 UNK -0.2452 10 C7 -3.5900 1.1740 -0.0870 C.2 1 UNK 0.3699 11 O1 -3.0060 1.7620 -0.9840 O.co2 1 UNK -0.2452 12 O2 1.8160 -2.3540 0.6130 O.2 1 UNK -0.2941 13 C8 1.4280 -1.2830 0.0910 C.2 1 UNK 0.1671 14 H 2.1740 -0.4750 0.0600 H 1 UNK 0.1097 @BOND 1 1 5 ar 2 1 8 ar 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 13 1 12 9 10 ar 13 10 11 ar 14 12 13 2 15 13 14 1 @MOLECULE FDBF03622_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9660 -0.7130 0.2800 N.ar 1 UNK -0.3369 2 C -1.1800 -0.2790 1.6450 C.3 1 UNK 0.1061 3 C1 -2.7180 -0.3010 1.7580 C.3 1 UNK 0.0417 4 C2 -3.2590 -0.2290 0.3050 C.3 1 UNK 0.1433 5 C3 -2.0970 -0.6900 -0.4820 C.ar 1 UNK 0.0470 6 C4 -1.7640 -1.1230 -1.7380 C.ar 1 UNK 0.0141 7 C5 -0.3640 -1.4110 -1.7000 C.ar 1 UNK 0.0097 8 C6 0.1020 -1.1450 -0.4210 C.ar 1 UNK 0.0141 9 O -4.5940 1.6940 0.6580 O.co2 1 UNK -0.2452 10 C7 -3.5900 1.1740 -0.0870 C.2 1 UNK 0.3699 11 O1 -3.0060 1.7620 -0.9840 O.co2 1 UNK -0.2452 12 H 1.1230 -1.2510 -0.0260 H 1 UNK 0.0815 @BOND 1 1 5 ar 2 1 8 ar 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 12 1 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03622_H_3 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6780 -3.2270 0.6810 N.ar 1 UNK -0.2442 2 C -2.6470 -2.2630 0.6060 C.ar 1 UNK 0.0946 3 C1 -2.0510 -1.1030 0.1780 C.ar 1 UNK -0.0019 4 C2 -0.6690 -1.3640 -0.0160 C.ar 1 UNK 0.0146 5 C3 -0.4600 -2.7060 0.3070 C.ar 1 UNK 0.0810 6 C4 0.7980 -3.3140 0.2310 C.ar 1 UNK 0.0185 7 C5 1.8730 -2.5250 -0.1880 C.ar 1 UNK -0.0068 8 C6 1.6940 -1.1830 -0.5170 C.ar 1 UNK -0.0450 9 C7 0.4300 -0.5880 -0.4360 C.ar 1 UNK -0.0071 10 N1 -5.1210 1.9500 -0.0600 N.3 1 UNK -0.2715 11 C8 -4.0930 2.1090 0.9760 C.3 1 UNK 0.0725 12 C9 -3.3690 0.7860 1.2440 C.3 1 UNK 0.0218 13 C10 -2.7550 0.2160 -0.0450 C.3 1 UNK 0.0267 14 C11 -3.8270 0.1400 -1.1440 C.3 1 UNK 0.0218 15 C12 -4.5340 1.4860 -1.3250 C.3 1 UNK 0.0725 16 C13 -5.8410 3.2070 -0.2630 C.3 1 UNK 0.0896 17 H 2.5550 -0.5820 -0.8440 H 1 UNK 0.0630 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 13 1 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 17 1 12 8 9 ar 13 10 15 1 14 10 16 1 15 10 11 1 16 11 12 1 17 12 13 1 18 13 14 1 19 14 15 1 @MOLECULE FDBF03623_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5670 -0.4800 1.5390 C.3 1 UNK 0.0320 2 C1 -2.2550 -1.2540 2.6550 C.3 1 UNK 0.0032 3 C2 -0.6880 0.6330 2.0930 C.3 1 UNK 0.0032 4 O 1.5810 -3.9550 -1.5610 O.3 1 UNK -0.2798 5 C3 0.8010 -3.1110 -0.8040 C.ar 1 UNK 0.2703 6 C4 -0.6500 -3.4170 -0.6740 C.ar 1 UNK 0.3025 7 O1 -1.1130 -4.4070 -1.2380 O.2 1 UNK -0.2634 8 N -1.3680 -2.5100 0.1100 N.ar 1 UNK -0.2796 9 C5 -0.7330 -1.4220 0.7040 C.ar 1 UNK 0.1182 10 N1 0.5330 -1.1640 0.5860 N.ar 1 UNK -0.2276 11 C6 1.2740 -2.0260 -0.1750 C.ar 1 UNK 0.1471 12 C7 -2.8030 -2.7040 0.3090 C.3 1 UNK 0.1348 13 H -2.2990 -0.0860 0.8190 H 1 UNK 0.0391 @BOND 1 1 9 1 2 1 13 1 3 1 3 1 4 1 2 1 5 4 5 1 6 5 6 ar 7 5 11 ar 8 6 7 2 9 6 8 ar 10 8 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03623_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5670 -0.4800 1.5390 C.3 1 UNK 0.0570 2 C1 -2.2550 -1.2540 2.6550 C.3 1 UNK 0.0079 3 C2 -0.6880 0.6330 2.0930 C.3 1 UNK 0.0079 4 O 1.5810 -3.9550 -1.5610 O.3 1 UNK -0.2805 5 C3 0.8010 -3.1110 -0.8040 C.ar 1 UNK 0.2609 6 C4 -0.6500 -3.4170 -0.6740 C.ar 1 UNK 0.3018 7 O1 -1.1130 -4.4070 -1.2380 O.2 1 UNK -0.2634 8 N -1.3680 -2.5100 0.1100 N.ar 1 UNK -0.2794 9 C5 -0.7330 -1.4220 0.7040 C.ar 1 UNK 0.1216 10 N1 0.5330 -1.1640 0.5860 N.ar 1 UNK -0.2373 11 C6 1.2740 -2.0260 -0.1750 C.ar 1 UNK 0.0817 12 C7 -2.8030 -2.7040 0.3090 C.3 1 UNK 0.1348 13 H 2.3450 -1.7910 -0.2650 H 1 UNK 0.0871 @BOND 1 1 9 1 2 1 3 1 3 1 2 1 4 4 5 1 5 5 6 ar 6 5 11 ar 7 6 7 2 8 6 8 ar 9 8 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 13 1 @MOLECULE FDBF03624_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 2 C -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 3 C1 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 4 C2 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 5 C3 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0157 6 C4 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 7 C5 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3520 9 C6 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0724 10 C7 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0199 11 C8 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0185 12 C9 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0566 13 H -1.1410 1.3740 1.2150 H 1 UNK 0.1660 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 12 1 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03624_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 2 C -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 3 C1 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 4 C2 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 5 C3 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 6 C4 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 7 C5 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3321 9 C6 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0144 10 C7 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0101 11 C8 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0180 12 C9 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0595 13 C10 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1298 14 H 1.0600 2.5260 0.5160 H 1 UNK 0.0816 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 12 1 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 9 14 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF03624_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 2 C -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 3 C1 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 4 C2 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 5 C3 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 6 C4 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 7 C5 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3245 9 C6 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0675 10 C7 1.7180 0.4690 -0.1160 C.ar 1 UNK -0.0264 11 C8 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0103 12 C9 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0594 13 C10 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1305 14 H 2.7330 0.6490 -0.5000 H 1 UNK 0.0645 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 12 1 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 10 14 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF03624_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 2 C -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 3 C1 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 4 C2 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 5 C3 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0153 6 C4 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 7 C5 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3245 9 C6 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0753 10 C7 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0117 11 C8 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0277 12 C9 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0521 13 C10 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1305 14 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0645 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 12 1 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 10 11 ar 14 11 14 1 15 11 12 ar @MOLECULE FDBF03624_H_5 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 2 C -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 3 C1 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 4 C2 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 5 C3 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 6 C4 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 7 C5 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3304 9 C6 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0756 10 C7 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0201 11 C8 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0187 12 C9 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0596 13 C10 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0805 14 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 12 1 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 8 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF03624_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3340 -2.0230 -1.3030 O.2 1 UNK -0.2777 2 C 2.7050 -1.7120 -0.2950 C.2 1 UNK 0.2198 3 N 3.2060 -1.0620 0.8170 N.am 1 UNK -0.2039 4 C1 4.5860 -0.6490 0.9380 C.3 1 UNK 0.1412 5 F 5.4120 4.5550 -1.0460 F 1 UNK -0.2042 6 C2 5.2160 3.3170 -0.5740 C.ar 1 UNK 0.1401 7 C3 5.3450 2.2180 -1.4230 C.ar 1 UNK 0.0294 8 C4 5.1400 0.9290 -0.9320 C.ar 1 UNK -0.0002 9 C5 4.8060 0.7390 0.4090 C.ar 1 UNK -0.0004 10 C6 4.6770 1.8380 1.2580 C.ar 1 UNK -0.0002 11 C7 4.8820 3.1270 0.7670 C.ar 1 UNK 0.0294 12 H 1.6350 -1.9470 -0.2050 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 12 1 3 2 3 am 4 3 4 1 5 4 9 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03625_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5810 -3.9550 -1.5610 O.3 1 UNK -0.2798 2 C 0.8010 -3.1110 -0.8040 C.ar 1 UNK 0.2703 3 C1 -0.6500 -3.4170 -0.6740 C.ar 1 UNK 0.3022 4 O1 -1.1130 -4.4070 -1.2380 O.2 1 UNK -0.2634 5 N -1.3680 -2.5100 0.1100 N.ar 1 UNK -0.2825 6 C2 -0.7330 -1.4220 0.7040 C.ar 1 UNK 0.1002 7 N1 0.5330 -1.1640 0.5860 N.ar 1 UNK -0.2314 8 C3 1.2740 -2.0260 -0.1750 C.ar 1 UNK 0.1467 9 C4 -2.8030 -2.7040 0.3090 C.3 1 UNK 0.1345 10 H -1.3400 -0.7360 1.3120 H 1 UNK 0.1030 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 2 5 3 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 6 10 1 10 7 8 ar @MOLECULE FDBF03625_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5810 -3.9550 -1.5610 O.3 1 UNK -0.2805 2 C 0.8010 -3.1110 -0.8040 C.ar 1 UNK 0.2609 3 C1 -0.6500 -3.4170 -0.6740 C.ar 1 UNK 0.3021 4 O1 -1.1130 -4.4070 -1.2380 O.2 1 UNK -0.2634 5 N -1.3680 -2.5100 0.1100 N.ar 1 UNK -0.2736 6 C2 -0.7330 -1.4220 0.7040 C.ar 1 UNK 0.1804 7 N1 0.5330 -1.1640 0.5860 N.ar 1 UNK -0.2304 8 C3 1.2740 -2.0260 -0.1750 C.ar 1 UNK 0.0821 9 C4 -2.8030 -2.7040 0.3090 C.3 1 UNK 0.1352 10 H 2.3450 -1.7910 -0.2650 H 1 UNK 0.0871 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 2 5 3 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 10 1 @MOLECULE FDBF03626_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3690 2.3300 0.1070 O.2 1 UNK -0.4266 2 C -4.4070 1.3990 -0.1410 C.ar 1 UNK 0.2044 3 N -4.4190 0.9470 -1.3730 N.ar 1 UNK -0.1159 4 N1 -5.4520 1.6090 -2.0090 N.ar 1 UNK -0.1120 5 C1 -5.9780 2.4050 -1.1080 C.ar 1 UNK 0.2263 6 C2 -7.1030 3.3410 -1.2270 C.3 1 UNK 0.0967 7 H -3.7160 1.0960 0.6590 H 1 UNK 0.1272 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 6 1 @MOLECULE FDBF03627_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7800 1.2330 -0.8370 S.3 1 UNK -0.1428 2 N -3.2520 1.7970 -0.5680 N.ar 1 UNK -0.3069 3 C -4.2050 0.8880 -0.8770 C.ar 1 UNK 0.0981 4 C1 -5.3010 1.2920 -0.1500 C.ar 1 UNK 0.1193 5 N1 -5.0210 2.4180 0.5820 N.ar 1 UNK -0.2223 6 C2 -3.7670 2.6960 0.3040 C.ar 1 UNK 0.1786 7 C3 1.6670 0.3510 0.4830 C.3 1 UNK 0.0317 8 C4 -0.9020 1.0010 -0.2190 C.3 1 UNK 0.0817 9 C5 -1.8830 1.8070 -1.0900 C.3 1 UNK 0.1192 10 H 2.7560 0.3500 0.3310 H 1 UNK 0.0434 @BOND 1 1 8 1 2 1 7 1 3 2 9 1 4 2 3 ar 5 2 6 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 10 1 10 8 9 1 @MOLECULE FDBF03627_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7800 1.2330 -0.8370 S.3 1 UNK -0.1425 2 N -3.2520 1.7970 -0.5680 N.ar 1 UNK -0.3073 3 C -4.2050 0.8880 -0.8770 C.ar 1 UNK 0.0980 4 C1 -5.3010 1.2920 -0.1500 C.ar 1 UNK 0.1193 5 N1 -5.0210 2.4180 0.5820 N.ar 1 UNK -0.2223 6 C2 -3.7670 2.6960 0.3040 C.ar 1 UNK 0.1786 7 C3 1.6670 0.3510 0.4830 C.3 1 UNK 0.0689 8 C4 -0.9020 1.0010 -0.2190 C.3 1 UNK 0.0483 9 C5 -1.8830 1.8070 -1.0900 C.3 1 UNK 0.1141 10 H -1.1450 -0.0690 -0.1460 H 1 UNK 0.0449 @BOND 1 1 8 1 2 1 7 1 3 2 9 1 4 2 3 ar 5 2 6 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 8 9 1 10 8 10 1 @MOLECULE FDBF03628_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7800 1.2330 -0.8370 S.3 1 UNK -0.1624 2 N -3.2520 1.7970 -0.5680 N.ar 1 UNK -0.3066 3 C -4.2050 0.8880 -0.8770 C.ar 1 UNK 0.0981 4 C1 -5.3010 1.2920 -0.1500 C.ar 1 UNK 0.1193 5 N1 -5.0210 2.4180 0.5820 N.ar 1 UNK -0.2223 6 C2 -3.7670 2.6960 0.3040 C.ar 1 UNK 0.1786 7 Cl -1.4230 -0.1720 2.5840 Cl 1 UNK -0.0825 8 C3 -1.4830 -1.0650 1.1080 C.ar 1 UNK 0.0554 9 C4 -1.2380 -0.4750 -0.1190 C.ar 1 UNK -0.0002 10 C5 -1.2890 -1.2010 -1.2960 C.ar 1 UNK -0.0017 11 C6 -1.5940 -2.5610 -1.2440 C.ar 1 UNK 0.0112 12 C7 -1.8440 -3.1730 -0.0160 C.ar 1 UNK 0.0585 13 Cl1 -2.2210 -4.8510 0.0470 Cl 1 UNK -0.0822 14 C8 -1.7880 -2.4250 1.1600 C.ar 1 UNK 0.0225 15 C9 -0.9020 1.0010 -0.2190 C.3 1 UNK 0.0893 16 C10 -1.8830 1.8070 -1.0900 C.3 1 UNK 0.1225 17 H 1.3160 0.7000 -0.0380 H 1 UNK 0.1026 @BOND 1 1 15 1 2 1 17 1 3 2 16 1 4 2 3 ar 5 2 6 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 ar 11 8 14 ar 12 9 10 ar 13 9 15 1 14 10 11 ar 15 11 12 ar 16 12 13 1 17 12 14 ar 18 15 16 1 @MOLECULE FDBF03629_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5260 1.0330 0.0650 C.ar 1 UNK -0.0005 2 C1 -2.8550 -0.2830 -0.2620 C.ar 1 UNK -0.0083 3 C2 -4.1830 -0.7050 -0.2020 C.ar 1 UNK -0.0451 4 C3 -5.1820 0.1880 0.1840 C.ar 1 UNK -0.0083 5 C4 -4.8530 1.5040 0.5110 C.ar 1 UNK -0.0006 6 C5 -3.5260 1.9260 0.4510 C.ar 1 UNK -0.0000 7 O 1.5150 2.4300 -0.1190 O.2 1 UNK -0.2667 8 C6 1.3220 1.2230 -0.0360 C.2 1 UNK 0.2843 9 N 2.2720 0.2120 0.0130 N.am 1 UNK -0.0837 10 C7 -0.0620 0.6600 0.0230 C.2 1 UNK 0.0611 11 C8 -1.1410 1.4740 0.0020 C.2 1 UNK 0.0047 12 H -4.4320 -1.7450 -0.4620 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 11 1 3 1 6 ar 4 2 3 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am 11 8 10 1 12 10 11 2 @MOLECULE FDBF03629_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5260 1.0330 0.0650 C.ar 1 UNK 0.0001 2 C1 -2.8550 -0.2830 -0.2620 C.ar 1 UNK -0.0006 3 C2 -4.1830 -0.7050 -0.2020 C.ar 1 UNK -0.0083 4 C3 -5.1820 0.1880 0.1840 C.ar 1 UNK -0.0451 5 C4 -4.8530 1.5040 0.5110 C.ar 1 UNK -0.0083 6 C5 -3.5260 1.9260 0.4510 C.ar 1 UNK -0.0006 7 O 1.5150 2.4300 -0.1190 O.2 1 UNK -0.2667 8 C6 1.3220 1.2230 -0.0360 C.2 1 UNK 0.2843 9 N 2.2720 0.2120 0.0130 N.am 1 UNK -0.0837 10 C7 -0.0620 0.6600 0.0230 C.2 1 UNK 0.0611 11 C8 -1.1410 1.4740 0.0020 C.2 1 UNK 0.0048 12 H -6.2320 -0.1360 0.2350 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 11 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am 11 8 10 1 12 10 11 2 @MOLECULE FDBF03629_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5260 1.0330 0.0650 C.ar 1 UNK 0.0001 2 C1 -2.8550 -0.2830 -0.2620 C.ar 1 UNK 0.0000 3 C2 -4.1830 -0.7050 -0.2020 C.ar 1 UNK 0.0000 4 C3 -5.1820 0.1880 0.1840 C.ar 1 UNK 0.0000 5 C4 -4.8530 1.5040 0.5110 C.ar 1 UNK 0.0000 6 C5 -3.5260 1.9260 0.4510 C.ar 1 UNK 0.0000 7 O 1.5150 2.4300 -0.1190 O.2 1 UNK -0.2686 8 C6 1.3220 1.2230 -0.0360 C.2 1 UNK 0.2615 9 N 2.2720 0.2120 0.0130 N.am 1 UNK -0.2301 10 C7 -0.0620 0.6600 0.0230 C.2 1 UNK 0.0592 11 C8 -1.1410 1.4740 0.0020 C.2 1 UNK 0.0047 12 H 3.3670 0.3230 -0.0130 H 1 UNK 0.1731 @BOND 1 1 2 ar 2 1 11 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 10 1 11 9 12 1 12 10 11 2 @MOLECULE FDBF03630_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4910 -1.9930 -0.5230 O.3 1 UNK -0.4720 2 C -4.4750 -2.9470 0.5360 C.3 1 UNK 0.2524 3 C1 -2.5260 1.0330 0.0650 C.ar 1 UNK 0.0031 4 C2 -2.8550 -0.2830 -0.2620 C.ar 1 UNK 0.0363 5 C3 -4.1830 -0.7050 -0.2020 C.ar 1 UNK 0.1309 6 C4 -5.1820 0.1880 0.1840 C.ar 1 UNK -0.0109 7 C5 -4.8530 1.5040 0.5110 C.ar 1 UNK -0.0054 8 C6 -3.5260 1.9260 0.4510 C.ar 1 UNK -0.0004 9 O1 1.5150 2.4300 -0.1190 O.2 1 UNK -0.2667 10 C7 1.3220 1.2230 -0.0360 C.2 1 UNK 0.2843 11 N 2.2720 0.2120 0.0130 N.am 1 UNK -0.0837 12 C8 -0.0620 0.6600 0.0230 C.2 1 UNK 0.0611 13 C9 -1.1410 1.4740 0.0020 C.2 1 UNK 0.0049 14 H -6.2320 -0.1360 0.2350 H 1 UNK 0.0660 @BOND 1 1 5 1 2 1 2 1 3 3 4 ar 4 3 13 1 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 14 1 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am 13 10 12 1 14 12 13 2 @MOLECULE FDBF03630_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4910 -1.9930 -0.5230 O.3 1 UNK -0.4714 2 C -4.4750 -2.9470 0.5360 C.3 1 UNK 0.2525 3 C1 -2.5260 1.0330 0.0650 C.ar 1 UNK 0.0032 4 C2 -2.8550 -0.2830 -0.2620 C.ar 1 UNK 0.0369 5 C3 -4.1830 -0.7050 -0.2020 C.ar 1 UNK 0.1387 6 C4 -5.1820 0.1880 0.1840 C.ar 1 UNK 0.0369 7 C5 -4.8530 1.5040 0.5110 C.ar 1 UNK 0.0031 8 C6 -3.5260 1.9260 0.4510 C.ar 1 UNK 0.0002 9 O1 1.5150 2.4300 -0.1190 O.2 1 UNK -0.2686 10 C7 1.3220 1.2230 -0.0360 C.2 1 UNK 0.2615 11 N 2.2720 0.2120 0.0130 N.am 1 UNK -0.2301 12 C8 -0.0620 0.6600 0.0230 C.2 1 UNK 0.0592 13 C9 -1.1410 1.4740 0.0020 C.2 1 UNK 0.0048 14 H 3.3670 0.3230 -0.0130 H 1 UNK 0.1731 @BOND 1 1 5 1 2 1 2 1 3 3 4 ar 4 3 13 1 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 2 11 10 11 am 12 10 12 1 13 11 14 1 14 12 13 2 @MOLECULE FDBF03631_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.4820 -0.2130 0.2470 O.3 1 UNK -0.4720 2 C -7.2650 -0.0620 -0.9360 C.3 1 UNK 0.2524 3 C1 -2.5260 1.0330 0.0650 C.ar 1 UNK -0.0003 4 C2 -2.8550 -0.2830 -0.2620 C.ar 1 UNK -0.0054 5 C3 -4.1830 -0.7050 -0.2020 C.ar 1 UNK -0.0109 6 C4 -5.1820 0.1880 0.1840 C.ar 1 UNK 0.1309 7 C5 -4.8530 1.5040 0.5110 C.ar 1 UNK 0.0363 8 C6 -3.5260 1.9260 0.4510 C.ar 1 UNK 0.0031 9 O1 1.5150 2.4300 -0.1190 O.2 1 UNK -0.2667 10 C7 1.3220 1.2230 -0.0360 C.2 1 UNK 0.2843 11 N 2.2720 0.2120 0.0130 N.am 1 UNK -0.0837 12 C8 -0.0620 0.6600 0.0230 C.2 1 UNK 0.0611 13 C9 -1.1410 1.4740 0.0020 C.2 1 UNK 0.0047 14 H -4.4320 -1.7450 -0.4620 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 6 1 3 3 4 ar 4 3 13 1 5 3 8 ar 6 4 5 ar 7 5 14 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am 13 10 12 1 14 12 13 2 @MOLECULE FDBF03631_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.4820 -0.2130 0.2470 O.3 1 UNK -0.4714 2 C -7.2650 -0.0620 -0.9360 C.3 1 UNK 0.2525 3 C1 -2.5260 1.0330 0.0650 C.ar 1 UNK 0.0003 4 C2 -2.8550 -0.2830 -0.2620 C.ar 1 UNK 0.0031 5 C3 -4.1830 -0.7050 -0.2020 C.ar 1 UNK 0.0369 6 C4 -5.1820 0.1880 0.1840 C.ar 1 UNK 0.1387 7 C5 -4.8530 1.5040 0.5110 C.ar 1 UNK 0.0369 8 C6 -3.5260 1.9260 0.4510 C.ar 1 UNK 0.0031 9 O1 1.5150 2.4300 -0.1190 O.2 1 UNK -0.2686 10 C7 1.3220 1.2230 -0.0360 C.2 1 UNK 0.2615 11 N 2.2720 0.2120 0.0130 N.am 1 UNK -0.2301 12 C8 -0.0620 0.6600 0.0230 C.2 1 UNK 0.0592 13 C9 -1.1410 1.4740 0.0020 C.2 1 UNK 0.0047 14 H 3.3670 0.3230 -0.0130 H 1 UNK 0.1731 @BOND 1 1 2 1 2 1 6 1 3 3 4 ar 4 3 13 1 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 2 11 10 11 am 12 10 12 1 13 11 14 1 14 12 13 2 @MOLECULE FDBF03632_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7940 -1.3040 0.0140 C.ar 1 UNK 0.0043 2 C1 -0.0060 -1.2160 -1.1250 C.ar 1 UNK -0.0005 3 C2 -1.3960 -1.2380 -1.0040 C.ar 1 UNK -0.0083 4 C3 -1.9630 -1.3510 0.2540 C.ar 1 UNK -0.0451 5 C4 -1.1840 -1.4410 1.3940 C.ar 1 UNK -0.0083 6 C5 0.2050 -1.4170 1.2730 C.ar 1 UNK -0.0005 7 O 4.3060 -2.0290 -0.3570 O.2 1 UNK -0.3577 8 N 4.4040 -0.6470 -0.2490 N.ar 1 UNK -0.0757 9 C6 3.1460 -0.2220 -0.1020 C.ar 1 UNK 0.1433 10 C7 2.2250 -1.2790 -0.1100 C.ar 1 UNK 0.0553 11 C8 3.0010 -2.3930 -0.2730 C.ar 1 UNK 0.1548 12 C9 2.7250 -3.8340 -0.3700 C.3 1 UNK 0.0754 13 H -3.0590 -1.3690 0.3490 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 1 @MOLECULE FDBF03632_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7940 -1.3040 0.0140 C.ar 1 UNK 0.0037 2 C1 -0.0060 -1.2160 -1.1250 C.ar 1 UNK 0.0001 3 C2 -1.3960 -1.2380 -1.0040 C.ar 1 UNK 0.0000 4 C3 -1.9630 -1.3510 0.2540 C.ar 1 UNK 0.0000 5 C4 -1.1840 -1.4410 1.3940 C.ar 1 UNK 0.0000 6 C5 0.2050 -1.4170 1.2730 C.ar 1 UNK 0.0001 7 O 4.3060 -2.0290 -0.3570 O.2 1 UNK -0.3584 8 N 4.4040 -0.6470 -0.2490 N.ar 1 UNK -0.0858 9 C6 3.1460 -0.2220 -0.1020 C.ar 1 UNK 0.0781 10 C7 2.2250 -1.2790 -0.1100 C.ar 1 UNK 0.0458 11 C8 3.0010 -2.3930 -0.2730 C.ar 1 UNK 0.1541 12 C9 2.7250 -3.8340 -0.3700 C.3 1 UNK 0.0754 13 H 2.9350 0.8520 0.0070 H 1 UNK 0.0870 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 11 ar 14 11 12 1 @MOLECULE FDBF03633_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.9960 -1.2990 1.2090 Cl 1 UNK -0.0821 2 C 3.5320 -0.5780 0.6620 C.ar 1 UNK 0.0611 3 C1 3.3450 -0.3210 -0.6960 C.ar 1 UNK 0.0566 4 C2 2.1580 0.2640 -1.1380 C.ar 1 UNK 0.2299 5 O 1.9870 0.5100 -2.4670 O.3 1 UNK -0.2833 6 C3 1.1580 0.5910 -0.2220 C.ar 1 UNK 0.1728 7 C4 1.3450 0.3340 1.1360 C.ar 1 UNK 0.0408 8 C5 2.5320 -0.2500 1.5780 C.ar 1 UNK 0.0147 9 O1 -0.0040 1.1640 -0.6410 O.3 1 UNK -0.5028 10 H -0.9410 0.6250 -0.4370 H 1 UNK 0.2923 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF03634_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.9930 2.6480 1.0550 Cl 1 UNK -0.0791 2 C -2.1750 1.0680 0.3860 C.ar 1 UNK 0.0921 3 C1 -1.1830 0.4850 -0.3840 C.ar 1 UNK 0.1442 4 C2 -1.3350 -0.7820 -0.9200 C.ar 1 UNK 0.0384 5 C3 -2.5130 -1.4880 -0.6780 C.ar 1 UNK 0.0146 6 C4 -3.5220 -0.9170 0.0960 C.ar 1 UNK 0.0587 7 Cl1 -4.9750 -1.7900 0.3950 Cl 1 UNK -0.0822 8 C5 -3.3540 0.3620 0.6280 C.ar 1 UNK 0.0258 9 O -0.0040 1.1640 -0.6410 O.3 1 UNK -0.5047 10 H 0.9350 0.7010 -0.3020 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 6 8 ar 10 9 10 1 @MOLECULE FDBF03635_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.9960 -1.2990 1.2090 Cl 1 UNK -0.0821 2 C 3.5320 -0.5780 0.6620 C.ar 1 UNK 0.0608 3 C1 3.3450 -0.3210 -0.6960 C.ar 1 UNK 0.0528 4 C2 2.1580 0.2640 -1.1380 C.ar 1 UNK 0.1888 5 O 1.9870 0.5100 -2.4670 O.3 1 UNK -0.2872 6 C3 1.1580 0.5910 -0.2220 C.ar 1 UNK -0.0059 7 C4 1.3450 0.3340 1.1360 C.ar 1 UNK -0.0043 8 C5 2.5320 -0.2500 1.5780 C.ar 1 UNK 0.0110 9 H 0.2190 1.0540 -0.5600 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 9 1 8 6 7 ar 9 7 8 ar @MOLECULE FDBF03635_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3150 2.9090 1.2240 C.ar 1 UNK 0.0415 2 C1 -0.8910 3.5300 0.8890 C.ar 1 UNK -0.0042 3 C2 -1.7540 2.9390 -0.0380 C.ar 1 UNK -0.0342 4 C3 -1.3850 1.7430 -0.6630 C.ar 1 UNK 0.0531 5 C4 -0.1830 1.1190 -0.3190 C.ar 1 UNK 0.0528 6 C5 0.6660 1.6940 0.6310 C.ar 1 UNK 0.1965 7 Cl -2.4100 1.0140 -1.8820 Cl 1 UNK -0.0828 8 O 1.8650 1.0740 0.9880 O.3 1 UNK -0.2865 9 H -2.7130 3.4270 -0.2670 H 1 UNK 0.0639 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 7 1 7 4 5 ar 8 5 6 ar 9 6 8 1 @MOLECULE FDBF03635_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3150 2.9090 1.2240 C.ar 1 UNK 0.0367 2 C1 -0.8910 3.5300 0.8890 C.ar 1 UNK 0.0040 3 C2 -1.7540 2.9390 -0.0380 C.ar 1 UNK 0.0116 4 C3 -1.3850 1.7430 -0.6630 C.ar 1 UNK 0.0607 5 C4 -0.1830 1.1190 -0.3190 C.ar 1 UNK 0.0480 6 C5 0.6660 1.6940 0.6310 C.ar 1 UNK 0.1345 7 Cl -2.4100 1.0140 -1.8820 Cl 1 UNK -0.0821 8 O 1.8650 1.0740 0.9880 O.3 1 UNK -0.5055 9 H 1.8890 -0.0250 0.9410 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 7 1 6 4 5 ar 7 5 6 ar 8 6 8 1 9 8 9 1 @MOLECULE FDBF03636_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.5055 2 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1338 3 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0380 4 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0197 5 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0740 6 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0197 7 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0380 8 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2629 9 C6 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.3247 10 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1715 11 H 2.3810 0.9300 1.6290 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF03636_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.2872 2 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1880 3 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0047 4 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0114 5 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0734 6 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0199 7 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0427 8 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2629 9 C6 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.3247 10 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1715 11 H 0.9320 1.2860 -1.7380 H 1 UNK 0.0663 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF03636_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9620 1.3890 0.7220 O.3 1 UNK -0.2866 2 C 0.6700 1.0810 0.4120 C.ar 1 UNK 0.1958 3 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK 0.0434 4 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0199 5 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0733 6 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0199 7 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK 0.0434 8 O1 -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2774 9 C6 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2237 10 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1825 11 H -5.2800 -0.4020 -0.1220 H 1 UNK 0.1273 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 am 11 9 11 1 @MOLECULE FDBF03636_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6340 0.6290 0.0130 O.3 1 UNK -0.2866 2 C 3.3130 0.2990 0.0130 C.ar 1 UNK 0.1958 3 C1 2.3670 1.2110 0.4810 C.ar 1 UNK 0.0433 4 C2 1.0140 0.8720 0.4830 C.ar 1 UNK 0.0182 5 C3 0.6070 -0.3780 0.0180 C.ar 1 UNK 0.0538 6 C4 1.5540 -1.2900 -0.4500 C.ar 1 UNK 0.0182 7 C5 2.9070 -0.9510 -0.4520 C.ar 1 UNK 0.0433 8 O1 -1.5030 1.4840 -0.2750 O.2 1 UNK -0.2789 9 C6 -1.7670 0.2860 -0.1340 C.2 1 UNK 0.2074 10 N -0.7460 -0.7170 0.0200 N.am 1 UNK -0.2599 11 C7 -1.1910 -2.1350 0.1830 C.3 1 UNK 0.1197 12 H -2.8160 -0.0440 -0.1470 H 1 UNK 0.1257 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 8 9 2 10 9 12 1 11 9 10 am 12 10 11 1 @MOLECULE FDBF03637_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.3760 -1.0750 0.0190 N.2 1 UNK -0.1256 2 N1 4.5940 -0.8730 -0.1220 N.2 1 UNK -0.1700 3 N2 5.7140 -0.6970 -0.2460 N.2 1 UNK 0.0676 4 H 2.7130 -0.3540 -0.4820 H 1 UNK 0.2280 @BOND 1 1 4 1 2 1 2 2 3 2 3 2 @MOLECULE FDBF03639_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4020 1.3430 0.5290 C.3 1 UNK 0.1590 2 C1 -1.4100 2.5700 0.7520 C.3 1 UNK 0.1169 3 O -2.1150 1.5990 -0.0130 O.3 1 UNK -0.3568 4 N -5.4240 -0.0070 0.1990 N.3 1 UNK -0.2706 5 C2 -6.3820 1.0480 -0.1630 C.3 1 UNK 0.0722 6 C3 -7.7640 0.7640 0.4280 C.3 1 UNK 0.0174 7 C4 -8.2780 -0.6070 0.0040 C.3 1 UNK 0.0029 8 C5 -7.2420 -1.6820 0.3090 C.3 1 UNK 0.0174 9 C6 -5.8770 -1.3210 -0.2780 C.3 1 UNK 0.0722 10 C7 -4.0980 0.3020 -0.3330 C.3 1 UNK 0.1045 11 H -0.4160 2.7240 0.3080 H 1 UNK 0.0650 @BOND 1 1 10 1 2 1 3 1 3 2 3 1 4 2 11 1 5 4 10 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF03639_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0370 -0.0720 0.6610 C.3 1 UNK 0.1169 2 C1 -1.2590 -0.5450 0.5010 C.3 1 UNK 0.1590 3 O 0.0500 -0.9260 0.0990 O.3 1 UNK -0.3568 4 C2 -2.2620 -1.4950 -0.1330 C.3 1 UNK 0.1045 5 N -3.6260 -1.1510 0.2680 N.3 1 UNK -0.2706 6 C3 -4.5790 -2.1440 -0.2460 C.3 1 UNK 0.0722 7 C4 -6.0050 -1.8260 0.2070 C.3 1 UNK 0.0174 8 C5 -6.4150 -0.4160 -0.2030 C.3 1 UNK 0.0029 9 C6 -5.3760 0.5970 0.2640 C.3 1 UNK 0.0174 10 C7 -3.9700 0.2020 -0.1900 C.3 1 UNK 0.0722 11 H 0.8710 0.9660 0.3390 H 1 UNK 0.0650 @BOND 1 1 3 1 2 1 11 1 3 2 4 1 4 2 3 1 5 4 5 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF03639_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3916 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0732 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0263 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK -0.0251 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0263 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0732 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0263 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0732 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0404 10 O -4.4050 -0.2330 -0.1520 O.3 1 UNK -0.3533 11 C8 -3.0140 0.0600 -0.1510 C.3 1 UNK 0.1202 12 C9 -5.1550 0.7990 0.4740 C.3 1 UNK 0.1740 13 H 2.8520 -0.0360 -0.6850 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 13 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 11 1 13 10 11 1 14 10 12 1 @MOLECULE FDBF03639_H_4 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3916 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0729 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0224 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK -0.0062 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0224 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0729 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0224 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0729 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0404 10 O -4.4050 -0.2330 -0.1520 O.3 1 UNK -0.3605 11 C8 -3.0140 0.0600 -0.1510 C.3 1 UNK 0.1196 12 C9 -5.1550 0.7990 0.4740 C.3 1 UNK 0.1167 13 H -6.2220 0.5310 0.4510 H 1 UNK 0.0650 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 5 1 9 5 6 1 10 7 8 1 11 9 11 1 12 10 11 1 13 10 12 1 14 12 13 1 @MOLECULE FDBF03640_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6770 0.7710 0.0070 O.2 1 UNK -0.4464 2 C 2.0020 -0.3450 -0.3410 C.ar 1 UNK 0.1824 3 N 2.6910 -1.4460 -0.4400 N.ar 1 UNK -0.2202 4 C1 3.9580 -1.0260 -0.1270 C.ar 1 UNK 0.0921 5 C2 3.9540 0.3190 0.1450 C.ar 1 UNK 0.1379 6 C3 4.9730 1.3030 0.5250 C.3 1 UNK 0.0738 7 C4 5.0860 -1.9690 -0.1170 C.3 1 UNK 0.0551 8 H 0.9190 -0.3280 -0.5320 H 1 UNK 0.1255 @BOND 1 1 2 ar 2 1 5 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 1 @MOLECULE FDBF03643_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.4070 0.4830 -0.6000 N.ar 1 UNK -0.2258 2 C -2.3430 1.3200 -0.4510 C.ar 1 UNK 0.1590 3 N1 -2.5380 2.4040 0.2560 N.ar 1 UNK -0.2258 4 C1 -3.9800 2.3230 0.6460 C.ar 1 UNK 0.1209 5 C2 -4.5440 1.0040 0.0970 C.ar 1 UNK 0.1209 6 N2 -0.2840 0.2190 -0.0830 N.pl3 1 UNK -0.3265 7 C3 -1.0130 0.9940 -1.0470 C.3 1 UNK 0.1539 8 C4 -0.3440 -1.1850 -0.0650 C.ar 1 UNK 0.0449 9 C5 -0.8010 -1.8530 1.0730 C.ar 1 UNK 0.0143 10 C6 -0.8620 -3.2470 1.0910 C.ar 1 UNK 0.0013 11 C7 -0.4660 -3.9760 -0.0290 C.ar 1 UNK 0.0001 12 C8 -0.0090 -3.3130 -1.1680 C.ar 1 UNK 0.0013 13 C9 0.0520 -1.9190 -1.1860 C.ar 1 UNK 0.0143 14 H 0.3450 0.7430 0.6510 H 1 UNK 0.1472 @BOND 1 1 2 ar 2 1 5 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 8 6 8 1 9 6 14 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03643_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.4070 0.4830 -0.6000 N.ar 1 UNK -0.2258 2 C -2.3430 1.3200 -0.4510 C.ar 1 UNK 0.1592 3 N1 -2.5380 2.4040 0.2560 N.ar 1 UNK -0.2258 4 C1 -3.9800 2.3230 0.6460 C.ar 1 UNK 0.1209 5 C2 -4.5440 1.0040 0.0970 C.ar 1 UNK 0.1209 6 N2 -0.2840 0.2190 -0.0830 N.pl3 1 UNK -0.3051 7 C3 0.5560 0.9180 0.8970 C.3 1 UNK 0.0652 8 C4 -1.0130 0.9940 -1.0470 C.3 1 UNK 0.1571 9 C5 -0.3440 -1.1850 -0.0650 C.ar 1 UNK 0.0479 10 C6 -0.8010 -1.8530 1.0730 C.ar 1 UNK 0.0145 11 C7 -0.8620 -3.2470 1.0910 C.ar 1 UNK 0.0013 12 C8 -0.4660 -3.9760 -0.0290 C.ar 1 UNK 0.0001 13 C9 -0.0090 -3.3130 -1.1680 C.ar 1 UNK 0.0013 14 C10 0.0520 -1.9190 -1.1860 C.ar 1 UNK 0.0145 15 H 1.6120 0.9380 0.5920 H 1 UNK 0.0538 @BOND 1 1 2 ar 2 1 5 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 8 1 8 6 9 1 9 6 7 1 10 7 15 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03644_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4790 0.3530 1.5520 C.3 1 UNK 0.1104 2 Cl -5.7560 0.7330 -1.2830 Cl 1 UNK -0.0822 3 C1 -4.2440 0.6250 -0.4690 C.ar 1 UNK 0.0577 4 C2 -3.4940 1.7770 -0.2330 C.ar 1 UNK 0.0111 5 C3 -2.2680 1.6880 0.4250 C.ar 1 UNK -0.0020 6 C4 -1.8010 0.4480 0.8420 C.ar 1 UNK -0.0051 7 C5 -2.5400 -0.7050 0.6120 C.ar 1 UNK -0.0020 8 C6 -3.7670 -0.6160 -0.0470 C.ar 1 UNK 0.0111 9 N 0.6060 0.1550 0.5900 N.3 1 UNK -0.2407 10 H 1.1290 1.0390 0.1970 H 1 UNK 0.1417 @BOND 1 1 9 1 2 1 6 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF03645_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4790 0.3530 1.5520 C.3 1 UNK 0.1146 2 C1 1.2920 1.3150 0.0740 C.3 1 UNK 0.0634 3 Cl -5.7560 0.7330 -1.2830 Cl 1 UNK -0.0822 4 C2 -4.2440 0.6250 -0.4690 C.ar 1 UNK 0.0577 5 C3 -3.4940 1.7770 -0.2330 C.ar 1 UNK 0.0111 6 C4 -2.2680 1.6880 0.4250 C.ar 1 UNK -0.0020 7 C5 -1.8010 0.4480 0.8420 C.ar 1 UNK -0.0048 8 C6 -2.5400 -0.7050 0.6120 C.ar 1 UNK -0.0020 9 C7 -3.7670 -0.6160 -0.0470 C.ar 1 UNK 0.0111 10 N 0.6060 0.1550 0.5900 N.3 1 UNK -0.2178 11 H 2.3530 1.2750 0.3600 H 1 UNK 0.0510 @BOND 1 1 10 1 2 1 7 1 3 2 11 1 4 2 10 1 5 3 4 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03645_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4790 0.3530 1.5520 C.3 1 UNK 0.0957 2 C1 1.2920 1.3150 0.0740 C.3 1 UNK 0.0861 3 Cl -5.7560 0.7330 -1.2830 Cl 1 UNK -0.0822 4 C2 -4.2440 0.6250 -0.4690 C.ar 1 UNK 0.0577 5 C3 -3.4940 1.7770 -0.2330 C.ar 1 UNK 0.0111 6 C4 -2.2680 1.6880 0.4250 C.ar 1 UNK -0.0021 7 C5 -1.8010 0.4480 0.8420 C.ar 1 UNK -0.0063 8 C6 -2.5400 -0.7050 0.6120 C.ar 1 UNK -0.0021 9 C7 -3.7670 -0.6160 -0.0470 C.ar 1 UNK 0.0111 10 N 0.6060 0.1550 0.5900 N.3 1 UNK -0.2926 11 H 0.8900 -0.8630 0.2830 H 1 UNK 0.1236 @BOND 1 1 10 1 2 1 7 1 3 2 10 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF03648_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.6620 -1.0410 0.9030 S.3 1 UNK -0.0829 2 C 1.2600 -1.9710 0.3220 C.ar 1 UNK 0.0432 3 C1 0.1140 -1.3610 -0.2240 C.ar 1 UNK 0.0584 4 N 0.0270 0.0460 -0.3590 N.pl3 1 UNK -0.2759 5 C2 1.1060 0.9700 -0.2790 C.ar 1 UNK 0.1411 6 N1 0.9390 2.2470 -0.7320 N.ar 1 UNK -0.2283 7 C3 1.9700 3.1180 -0.6670 C.ar 1 UNK 0.1004 8 C4 3.2090 2.7990 -0.1630 C.ar 1 UNK 0.0213 9 C5 3.3890 1.5070 0.3030 C.ar 1 UNK 0.0109 10 C6 2.3410 0.5760 0.2490 C.ar 1 UNK 0.0614 11 C7 -0.9240 -2.2210 -0.6460 C.ar 1 UNK 0.0154 12 C8 -0.8380 -3.6110 -0.5180 C.ar 1 UNK 0.0013 13 C9 0.2940 -4.1860 0.0350 C.ar 1 UNK 0.0006 14 C10 1.3400 -3.3700 0.4520 C.ar 1 UNK 0.0077 15 C11 -1.2620 0.6250 -0.7610 C.3 1 UNK 0.0713 16 H -1.9260 0.7330 0.1100 H 1 UNK 0.0542 @BOND 1 1 10 1 2 1 2 1 3 2 3 ar 4 2 14 ar 5 3 11 ar 6 3 4 1 7 4 15 1 8 4 5 1 9 5 6 ar 10 5 10 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 1 @MOLECULE FDBF03648_H_2 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.6620 -1.0410 0.9030 S.3 1 UNK -0.0829 2 C 1.2600 -1.9710 0.3220 C.ar 1 UNK 0.0430 3 C1 0.1140 -1.3610 -0.2240 C.ar 1 UNK 0.0554 4 N 0.0270 0.0460 -0.3590 N.pl3 1 UNK -0.2971 5 C2 1.1060 0.9700 -0.2790 C.ar 1 UNK 0.1381 6 N1 0.9390 2.2470 -0.7320 N.ar 1 UNK -0.2286 7 C3 1.9700 3.1180 -0.6670 C.ar 1 UNK 0.1003 8 C4 3.2090 2.7990 -0.1630 C.ar 1 UNK 0.0213 9 C5 3.3890 1.5070 0.3030 C.ar 1 UNK 0.0109 10 C6 2.3410 0.5760 0.2490 C.ar 1 UNK 0.0612 11 C7 -0.9240 -2.2210 -0.6460 C.ar 1 UNK 0.0151 12 C8 -0.8380 -3.6110 -0.5180 C.ar 1 UNK 0.0013 13 C9 0.2940 -4.1860 0.0350 C.ar 1 UNK 0.0006 14 C10 1.3400 -3.3700 0.4520 C.ar 1 UNK 0.0077 15 H -0.9380 0.4790 -0.6600 H 1 UNK 0.1536 @BOND 1 1 10 1 2 1 2 1 3 2 3 ar 4 2 14 ar 5 3 11 ar 6 3 4 1 7 4 15 1 8 4 5 1 9 5 6 ar 10 5 10 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar @MOLECULE FDBF03650_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4530 0.8680 0.1020 C.ar 1 UNK 0.0112 2 C1 -0.9290 -0.4010 0.3110 C.ar 1 UNK 0.1293 3 C2 -1.7300 -1.5300 0.2030 C.ar 1 UNK 0.0320 4 C3 -3.0790 -1.3880 -0.1200 C.ar 1 UNK -0.0189 5 C4 -3.6160 -0.1180 -0.3320 C.ar 1 UNK -0.0044 6 C5 -2.8020 1.0100 -0.2210 C.ar 1 UNK -0.0016 7 C6 -3.9490 -2.5940 -0.2380 C.3 1 UNK 0.0311 8 C7 -0.5970 2.0860 0.2160 C.3 1 UNK 0.0253 9 C8 -1.0660 3.0300 1.3380 C.3 1 UNK 0.0048 10 C9 -0.4970 2.8600 -1.1120 C.3 1 UNK 0.0048 11 O 0.3990 -0.5590 0.6300 O.3 1 UNK -0.5058 12 H 1.0140 -1.1590 -0.0580 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 4 7 1 9 5 6 ar 10 8 10 1 11 8 9 1 12 11 12 1 @MOLECULE FDBF03650_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3680 -1.1830 -0.0510 C.ar 1 UNK 0.0158 2 C1 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1913 3 C2 -0.0070 1.1730 0.3450 C.ar 1 UNK 0.0368 4 C3 -1.3130 1.4420 -0.0650 C.ar 1 UNK -0.0264 5 C4 -2.1460 0.3990 -0.4680 C.ar 1 UNK -0.0491 6 C5 -1.6730 -0.9140 -0.4610 C.ar 1 UNK -0.0098 7 C6 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0305 8 C7 0.1210 -2.5940 -0.0480 C.3 1 UNK 0.0255 9 C8 0.1260 -3.2160 -1.4560 C.3 1 UNK 0.0048 10 C9 -0.6770 -3.4890 0.9180 C.3 1 UNK 0.0048 11 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.2869 12 H -3.1780 0.5970 -0.7930 H 1 UNK 0.0627 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 4 7 1 9 5 12 1 10 5 6 ar 11 8 9 1 12 8 10 1 @MOLECULE FDBF03650_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3680 -1.1830 -0.0510 C.ar 1 UNK 0.0112 2 C1 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1293 3 C2 -0.0070 1.1730 0.3450 C.ar 1 UNK 0.0320 4 C3 -1.3130 1.4420 -0.0650 C.ar 1 UNK -0.0189 5 C4 -2.1460 0.3990 -0.4680 C.ar 1 UNK -0.0044 6 C5 -1.6730 -0.9140 -0.4610 C.ar 1 UNK -0.0016 7 C6 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0311 8 C7 0.1210 -2.5940 -0.0480 C.3 1 UNK 0.0253 9 C8 0.1260 -3.2160 -1.4560 C.3 1 UNK 0.0048 10 C9 -0.6770 -3.4890 0.9180 C.3 1 UNK 0.0048 11 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.5058 12 H 2.5050 0.3920 0.5920 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 4 7 1 9 5 6 ar 10 8 9 1 11 8 10 1 12 11 12 1 @MOLECULE FDBF03651_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.0370 0.1780 -0.9600 N.ar 1 UNK -0.2250 2 C 2.5880 -0.8200 -0.1490 C.ar 1 UNK 0.1688 3 N1 3.4330 -1.2900 0.7340 N.ar 1 UNK -0.2250 4 C1 4.6840 -0.5090 0.4840 C.ar 1 UNK 0.1210 5 C2 4.3920 0.5050 -0.6330 C.ar 1 UNK 0.1210 6 O 0.3990 -0.5590 0.6300 O.3 1 UNK -0.3748 7 C3 1.1880 -1.3280 -0.2520 C.3 1 UNK 0.2031 8 H -0.6630 -0.4330 0.3740 H 1 UNK 0.2110 @BOND 1 1 5 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 8 6 8 1 @MOLECULE FDBF03652_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4530 0.8680 0.1020 C.ar 1 UNK -0.0109 2 C1 -0.9290 -0.4010 0.3110 C.ar 1 UNK 0.1311 3 C2 -1.7300 -1.5300 0.2030 C.ar 1 UNK 0.0320 4 C3 -3.0790 -1.3880 -0.1200 C.ar 1 UNK -0.0189 5 C4 -3.6160 -0.1180 -0.3320 C.ar 1 UNK -0.0047 6 C5 -2.8020 1.0100 -0.2210 C.ar 1 UNK -0.0057 7 C6 -3.9490 -2.5940 -0.2380 C.3 1 UNK 0.0311 8 N 3.0370 0.1780 -0.9600 N.ar 1 UNK -0.2240 9 C7 2.5880 -0.8200 -0.1490 C.ar 1 UNK 0.1837 10 N1 3.4330 -1.2900 0.7340 N.ar 1 UNK -0.2240 11 C8 4.6840 -0.5090 0.4840 C.ar 1 UNK 0.1210 12 C9 4.3920 0.5050 -0.6330 C.ar 1 UNK 0.1210 13 O 0.3990 -0.5590 0.6300 O.3 1 UNK -0.4679 14 C10 1.1880 -1.3280 -0.2520 C.3 1 UNK 0.2701 15 H -0.8230 1.7650 0.1860 H 1 UNK 0.0660 @BOND 1 1 6 ar 2 1 15 1 3 1 2 ar 4 2 3 ar 5 2 13 1 6 3 4 ar 7 4 5 ar 8 4 7 1 9 5 6 ar 10 8 12 ar 11 8 9 ar 12 9 14 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 @MOLECULE FDBF03653_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0240 0.6100 2.4820 C.3 1 UNK 0.0897 2 C1 1.7970 2.8680 -0.2970 C.3 1 UNK 0.2941 3 O 0.5630 1.4290 1.1910 O.2 1 UNK -0.2693 4 C2 1.6510 1.8710 0.8330 C.2 1 UNK 0.2857 5 N 2.8790 1.5360 1.3920 N.am 1 UNK -0.2069 6 O1 0.7650 2.7030 -1.2450 O.3 1 UNK -0.4383 7 C3 1.0200 1.8280 -2.2710 C.2 1 UNK 0.3180 8 O2 2.0530 1.1920 -2.4260 O.2 1 UNK -0.2501 9 C4 -0.1580 1.7530 -3.1940 C.3 1 UNK 0.1212 10 H 3.6500 -0.2550 2.2190 H 1 UNK 0.0558 @BOND 1 1 5 1 2 1 10 1 3 2 6 1 4 2 4 1 5 3 4 2 6 4 5 am 7 6 7 1 8 7 9 1 9 7 8 2 @MOLECULE FDBF03654_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5850 -1.8590 -0.3700 C.3 1 UNK 0.0992 2 C1 -1.1070 -2.0380 -0.5980 C.ar 1 UNK -0.0031 3 C2 -0.2110 -1.8560 0.4550 C.ar 1 UNK 0.0337 4 C3 1.1570 -2.0220 0.2430 C.ar 1 UNK 0.1334 5 C4 1.6300 -2.3700 -1.0220 C.ar 1 UNK 0.0366 6 C5 0.7340 -2.5520 -2.0750 C.ar 1 UNK 0.0028 7 C6 -0.6340 -2.3860 -1.8640 C.ar 1 UNK -0.0027 8 O 2.0310 -1.8460 1.2710 O.3 1 UNK -0.5055 9 N -2.8740 -0.6540 0.4070 N.3 1 UNK -0.2690 10 C7 -2.8320 0.5360 -0.4540 C.3 1 UNK 0.0724 11 C8 -3.0840 1.8110 0.3530 C.3 1 UNK 0.0174 12 C9 -4.4040 1.7350 1.1120 C.3 1 UNK 0.0029 13 C10 -4.4700 0.4550 1.9380 C.3 1 UNK 0.0174 14 C11 -4.1740 -0.7760 1.0810 C.3 1 UNK 0.0724 15 H 3.0390 -1.4870 1.0160 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 ar 10 8 15 1 11 9 10 1 12 9 14 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF03655_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5850 -1.8590 -0.3700 C.3 1 UNK 0.0992 2 C1 -1.1070 -2.0380 -0.5980 C.ar 1 UNK -0.0031 3 C2 -0.2110 -1.8560 0.4550 C.ar 1 UNK 0.0340 4 C3 1.1570 -2.0220 0.2430 C.ar 1 UNK 0.1378 5 C4 1.6300 -2.3700 -1.0220 C.ar 1 UNK 0.0369 6 C5 0.7340 -2.5520 -2.0750 C.ar 1 UNK 0.0028 7 C6 -0.6340 -2.3860 -1.8640 C.ar 1 UNK -0.0027 8 C7 3.3390 -1.3810 0.9400 C.3 1 UNK 0.1805 9 O 2.0310 -1.8460 1.2710 O.3 1 UNK -0.4799 10 N -2.8740 -0.6540 0.4070 N.3 1 UNK -0.2690 11 C8 -2.8320 0.5360 -0.4540 C.3 1 UNK 0.0724 12 C9 -3.0840 1.8110 0.3530 C.3 1 UNK 0.0174 13 C10 -4.4040 1.7350 1.1120 C.3 1 UNK 0.0029 14 C11 -4.4700 0.4550 1.9380 C.3 1 UNK 0.0174 15 C12 -4.1740 -0.7760 1.0810 C.3 1 UNK 0.0724 16 H 3.7380 -0.8080 1.7900 H 1 UNK 0.0811 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 8 9 1 11 8 16 1 12 10 11 1 13 10 15 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF03656_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5850 -1.8590 -0.3700 C.3 1 UNK 0.0003 2 C1 -1.1070 -2.0380 -0.5980 C.ar 1 UNK -0.0234 3 C2 -0.2110 -1.8560 0.4550 C.ar 1 UNK 0.0323 4 C3 1.1570 -2.0220 0.2430 C.ar 1 UNK 0.1382 5 C4 1.6300 -2.3700 -1.0220 C.ar 1 UNK 0.0369 6 C5 0.7340 -2.5520 -2.0750 C.ar 1 UNK 0.0028 7 C6 -0.6340 -2.3860 -1.8640 C.ar 1 UNK -0.0044 8 C7 3.3390 -1.3810 0.9400 C.3 1 UNK 0.2054 9 C8 3.8910 -0.5880 2.1180 C.3 1 UNK 0.0473 10 O 2.0310 -1.8460 1.2710 O.3 1 UNK -0.4755 11 C9 3.0240 0.6100 2.4820 C.3 1 UNK 0.0040 12 H -2.8020 -0.9530 0.2140 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 12 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 10 1 8 5 6 ar 9 6 7 ar 10 8 10 1 11 8 9 1 12 9 11 1 @MOLECULE FDBF03656_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5850 -1.8590 -0.3700 C.3 1 UNK 0.0311 2 C1 -1.1070 -2.0380 -0.5980 C.ar 1 UNK -0.0188 3 C2 -0.2110 -1.8560 0.4550 C.ar 1 UNK 0.0326 4 C3 1.1570 -2.0220 0.2430 C.ar 1 UNK 0.1382 5 C4 1.6300 -2.3700 -1.0220 C.ar 1 UNK 0.0369 6 C5 0.7340 -2.5520 -2.0750 C.ar 1 UNK 0.0028 7 C6 -0.6340 -2.3860 -1.8640 C.ar 1 UNK -0.0041 8 C7 3.3390 -1.3810 0.9400 C.3 1 UNK 0.2051 9 C8 3.8910 -0.5880 2.1180 C.3 1 UNK 0.0428 10 O 2.0310 -1.8460 1.2710 O.3 1 UNK -0.4755 11 C9 3.0240 0.6100 2.4820 C.3 1 UNK -0.0226 12 H 2.9130 1.3190 1.6480 H 1 UNK 0.0314 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 6 7 ar 9 8 10 1 10 8 9 1 11 9 11 1 12 11 12 1 @MOLECULE FDBF03656_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8770 2.6800 1.1800 O.3 1 UNK -0.4761 2 C 4.3950 3.4670 -0.0510 C.3 1 UNK 0.0040 3 C1 1.9080 -0.9560 0.4550 C.ar 1 UNK -0.0189 4 C2 2.2550 0.2850 0.9930 C.ar 1 UNK 0.0320 5 C3 1.5230 1.4310 0.6630 C.ar 1 UNK 0.1304 6 C4 0.4240 1.3270 -0.1950 C.ar 1 UNK -0.0110 7 C5 0.0640 0.0780 -0.7130 C.ar 1 UNK -0.0057 8 C6 0.8010 -1.0630 -0.3900 C.ar 1 UNK -0.0047 9 C7 2.7400 -2.1870 0.7910 C.3 1 UNK 0.0311 10 C8 4.3190 2.4450 1.0980 C.3 1 UNK 0.0473 11 C9 3.0760 2.7210 1.9670 C.3 1 UNK 0.2054 12 H -0.1470 2.2320 -0.4530 H 1 UNK 0.0660 @BOND 1 1 5 1 2 1 11 1 3 2 10 1 4 3 8 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 12 1 11 7 8 ar 12 10 11 1 @MOLECULE FDBF03659_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4390 0.2510 -1.4190 C.3 1 UNK 0.2250 2 C1 3.1630 -0.6630 0.2310 C.3 1 UNK 0.0202 3 O 0.7260 0.8870 -0.3650 O.3 1 UNK -0.2164 4 O1 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4423 5 C2 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.4181 6 O2 0.2990 -2.4250 -2.3670 O.2 1 UNK -0.2375 7 C3 2.1410 -0.9860 -0.8620 C.3 1 UNK 0.1980 8 H 3.9400 0.0310 -0.1220 H 1 UNK 0.0350 @BOND 1 1 7 1 2 1 3 1 3 2 7 1 4 2 8 1 5 4 5 1 6 4 7 1 7 5 6 2 @MOLECULE FDBF03659_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4390 0.2510 -1.4190 C.3 1 UNK 0.1809 2 C1 3.1630 -0.6630 0.2310 C.3 1 UNK 0.0501 3 O 0.7260 0.8870 -0.3650 O.3 1 UNK -0.3785 4 O1 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4421 5 C2 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.4181 6 O2 0.2990 -2.4250 -2.3670 O.2 1 UNK -0.2375 7 C3 2.1410 -0.9860 -0.8620 C.3 1 UNK 0.1986 8 H -0.1790 1.4460 -0.6460 H 1 UNK 0.2106 @BOND 1 1 7 1 2 1 3 1 3 2 7 1 4 3 8 1 5 4 5 1 6 4 7 1 7 5 6 2 @MOLECULE FDBF03659_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4390 0.2510 -1.4190 C.3 1 UNK 0.2253 2 C1 3.1630 -0.6630 0.2310 C.3 1 UNK 0.0502 3 O 0.7260 0.8870 -0.3650 O.3 1 UNK -0.2164 4 O1 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4522 5 C2 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.2950 6 O2 0.2990 -2.4250 -2.3670 O.2 1 UNK -0.2546 7 C3 2.1410 -0.9860 -0.8620 C.3 1 UNK 0.2014 8 H -0.7570 -2.4520 -0.6180 H 1 UNK 0.1512 @BOND 1 1 7 1 2 1 3 1 3 2 7 1 4 4 5 1 5 4 7 1 6 5 6 2 7 5 8 1 @MOLECULE FDBF03660_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4190 -1.5890 -0.5150 O.3 1 UNK -0.4533 2 C 1.9230 -1.0240 0.6140 C.2 1 UNK 0.2950 3 O1 1.6020 -1.2950 1.7610 O.2 1 UNK -0.2546 4 C1 0.0670 -2.0400 -0.4350 C.3 1 UNK 0.1876 5 C2 -0.2820 -2.6880 -1.7690 C.3 1 UNK 0.0489 6 N -2.2270 -1.2290 0.0310 N.3 1 UNK -0.1274 7 C3 -0.8290 -0.8470 -0.0940 C.3 1 UNK 0.1527 8 H 2.6800 -0.2670 0.3620 H 1 UNK 0.1512 @BOND 1 1 4 1 2 1 2 1 3 2 8 1 4 2 3 2 5 4 5 1 6 4 7 1 7 6 7 1 @MOLECULE FDBF03660_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4190 -1.5890 -0.5150 O.3 1 UNK -0.4432 2 C 1.9230 -1.0240 0.6140 C.2 1 UNK 0.4181 3 O1 1.6020 -1.2950 1.7610 O.2 1 UNK -0.2375 4 C1 0.0670 -2.0400 -0.4350 C.3 1 UNK 0.1865 5 C2 -0.2820 -2.6880 -1.7690 C.3 1 UNK 0.0489 6 N -2.2270 -1.2290 0.0310 N.3 1 UNK -0.2418 7 C3 -0.8290 -0.8470 -0.0940 C.3 1 UNK 0.1277 8 H -2.8450 -0.3620 0.3060 H 1 UNK 0.1415 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 4 5 1 5 4 7 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF03660_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4390 0.2510 -1.4190 C.3 1 UNK 0.0190 2 C1 3.1630 -0.6630 0.2310 C.3 1 UNK 0.1524 3 N 4.1920 0.2560 -0.2360 N.3 1 UNK -0.1274 4 O 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4435 5 C2 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.4180 6 O1 0.2990 -2.4250 -2.3670 O.2 1 UNK -0.2376 7 C3 2.1410 -0.9860 -0.8620 C.3 1 UNK 0.1841 8 H 0.8880 0.7430 -0.6040 H 1 UNK 0.0349 @BOND 1 1 7 1 2 1 8 1 3 2 7 1 4 2 3 1 5 4 5 1 6 4 7 1 7 5 6 2 @MOLECULE FDBF03660_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4390 0.2510 -1.4190 C.3 1 UNK 0.0489 2 C1 3.1630 -0.6630 0.2310 C.3 1 UNK 0.1277 3 N 4.1920 0.2560 -0.2360 N.3 1 UNK -0.2418 4 O 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4432 5 C2 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.4181 6 O1 0.2990 -2.4250 -2.3670 O.2 1 UNK -0.2375 7 C3 2.1410 -0.9860 -0.8620 C.3 1 UNK 0.1865 8 H 4.9110 0.4810 0.5650 H 1 UNK 0.1415 @BOND 1 1 7 1 2 2 7 1 3 2 3 1 4 3 8 1 5 4 5 1 6 4 7 1 7 5 6 2 @MOLECULE FDBF03660_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4390 0.2510 -1.4190 C.3 1 UNK 0.0489 2 C1 3.1630 -0.6630 0.2310 C.3 1 UNK 0.1527 3 N 4.1920 0.2560 -0.2360 N.3 1 UNK -0.1274 4 O 1.1530 -1.8590 -0.3060 O.3 1 UNK -0.4533 5 C2 0.1820 -2.2700 -1.1620 C.2 1 UNK 0.2950 6 O1 0.2990 -2.4250 -2.3670 O.2 1 UNK -0.2546 7 C3 2.1410 -0.9860 -0.8620 C.3 1 UNK 0.1876 8 H -0.7570 -2.4520 -0.6180 H 1 UNK 0.1512 @BOND 1 1 7 1 2 2 7 1 3 2 3 1 4 4 5 1 5 4 7 1 6 5 6 2 7 5 8 1 @MOLECULE FDBF03661_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5150 -1.3380 0.5740 O.3 1 UNK -0.5047 2 Cl 0.8310 0.7600 2.7040 Cl 1 UNK -0.0791 3 C 1.8130 0.5490 1.3020 C.ar 1 UNK 0.0912 4 C1 1.5570 -0.4690 0.3880 C.ar 1 UNK 0.1438 5 C2 2.3600 -0.6250 -0.7380 C.ar 1 UNK 0.0332 6 C3 3.4290 0.2450 -0.9520 C.ar 1 UNK -0.0188 7 C4 3.6900 1.2670 -0.0400 C.ar 1 UNK -0.0032 8 C5 2.8820 1.4190 1.0870 C.ar 1 UNK 0.0141 9 C6 4.2930 0.0830 -2.1570 C.3 1 UNK 0.0311 10 H 0.0500 -1.7520 -0.3330 H 1 UNK 0.2922 @BOND 1 1 10 1 2 1 4 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 9 1 9 6 7 ar 10 7 8 ar @MOLECULE FDBF03662_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0870 -1.8750 -0.6000 C.3 1 UNK 0.1806 2 O 0.5150 -1.3380 0.5740 O.3 1 UNK -0.4791 3 Cl 0.8310 0.7600 2.7040 Cl 1 UNK -0.0791 4 C1 1.8130 0.5490 1.3020 C.ar 1 UNK 0.0915 5 C2 1.5570 -0.4690 0.3880 C.ar 1 UNK 0.1482 6 C3 2.3600 -0.6250 -0.7380 C.ar 1 UNK 0.0335 7 C4 3.4290 0.2450 -0.9520 C.ar 1 UNK -0.0188 8 C5 3.6900 1.2670 -0.0400 C.ar 1 UNK -0.0032 9 C6 2.8820 1.4190 1.0870 C.ar 1 UNK 0.0141 10 C7 4.2930 0.0830 -2.1570 C.3 1 UNK 0.0311 11 H -1.1450 -2.0910 -0.3900 H 1 UNK 0.0811 @BOND 1 1 11 1 2 1 2 1 3 2 5 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03663_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0870 -1.8750 -0.6000 C.3 1 UNK 0.2337 2 O 0.5150 -1.3380 0.5740 O.3 1 UNK -0.4722 3 Cl 0.8310 0.7600 2.7040 Cl 1 UNK -0.0791 4 C1 1.8130 0.5490 1.3020 C.ar 1 UNK 0.0915 5 C2 1.5570 -0.4690 0.3880 C.ar 1 UNK 0.1488 6 C3 2.3600 -0.6250 -0.7380 C.ar 1 UNK 0.0335 7 C4 3.4290 0.2450 -0.9520 C.ar 1 UNK -0.0188 8 C5 3.6900 1.2670 -0.0400 C.ar 1 UNK -0.0032 9 C6 2.8820 1.4190 1.0870 C.ar 1 UNK 0.0141 10 C7 4.2930 0.0830 -2.1570 C.3 1 UNK 0.0311 11 O1 -1.6250 -3.1520 0.7330 O.3 1 UNK -0.2237 12 C8 -1.5560 -2.1750 -0.3080 C.3 1 UNK 0.1742 13 H -2.1250 -1.2900 0.0130 H 1 UNK 0.0700 @BOND 1 1 12 1 2 1 2 1 3 2 5 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar 11 8 9 ar 12 11 12 1 13 12 13 1 @MOLECULE FDBF03664_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0870 -1.8750 -0.6000 C.3 1 UNK 0.2377 2 C1 -2.3480 -0.9440 0.1380 C.3 1 UNK 0.0106 3 O 0.5150 -1.3380 0.5740 O.3 1 UNK -0.4719 4 Cl 0.8310 0.7600 2.7040 Cl 1 UNK -0.0791 5 C2 1.8130 0.5490 1.3020 C.ar 1 UNK 0.0915 6 C3 1.5570 -0.4690 0.3880 C.ar 1 UNK 0.1488 7 C4 2.3600 -0.6250 -0.7380 C.ar 1 UNK 0.0335 8 C5 3.4290 0.2450 -0.9520 C.ar 1 UNK -0.0188 9 C6 3.6900 1.2670 -0.0400 C.ar 1 UNK -0.0032 10 C7 2.8820 1.4190 1.0870 C.ar 1 UNK 0.0141 11 C8 4.2930 0.0830 -2.1570 C.3 1 UNK 0.0311 12 O1 -1.6250 -3.1520 0.7330 O.3 1 UNK -0.2195 13 C9 -1.5560 -2.1750 -0.3080 C.3 1 UNK 0.1912 14 H -2.3760 -0.1660 -0.6390 H 1 UNK 0.0339 @BOND 1 1 13 1 2 1 3 1 3 2 14 1 4 2 13 1 5 3 6 1 6 4 5 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 11 1 12 8 9 ar 13 9 10 ar 14 12 13 1 @MOLECULE FDBF03666_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8640 0.0220 -1.2110 C.3 1 UNK 0.0724 2 C1 -5.1540 0.3990 -0.4860 C.3 1 UNK 0.0207 3 C2 -5.9570 1.4320 -1.2870 C.3 1 UNK 0.0064 4 C3 -7.2290 1.8470 -0.5410 C.3 1 UNK 0.0258 5 C4 -7.9510 0.6930 0.0860 C.2 1 UNK -0.0307 6 C5 -7.4080 -0.5240 0.2230 C.2 1 UNK -0.0307 7 C6 -6.0090 -0.8510 -0.2100 C.3 1 UNK 0.0271 8 N -3.0730 -0.9240 -0.4250 N.3 1 UNK -0.2727 9 C7 -2.3610 -0.2270 0.6550 C.3 1 UNK 0.0718 10 C8 -1.5710 -1.2120 1.5220 C.3 1 UNK 0.0132 11 C9 -0.6040 -2.0620 0.6930 C.3 1 UNK -0.0197 12 C10 -1.3410 -2.6920 -0.4910 C.3 1 UNK 0.0132 13 C11 -2.1400 -1.6580 -1.2900 C.3 1 UNK 0.0718 14 H 0.2560 -1.4670 0.3530 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 2 8 6 7 1 9 8 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 1 @MOLECULE FDBF03667_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8640 0.0220 -1.2110 C.3 1 UNK 0.0724 2 C1 -5.1540 0.3990 -0.4860 C.3 1 UNK 0.0207 3 C2 -5.9570 1.4320 -1.2870 C.3 1 UNK 0.0064 4 C3 -7.2290 1.8470 -0.5410 C.3 1 UNK 0.0258 5 C4 -7.9510 0.6930 0.0860 C.2 1 UNK -0.0307 6 C5 -7.4080 -0.5240 0.2230 C.2 1 UNK -0.0307 7 C6 -6.0090 -0.8510 -0.2100 C.3 1 UNK 0.0271 8 N -3.0730 -0.9240 -0.4250 N.3 1 UNK -0.2726 9 C7 -2.3610 -0.2270 0.6550 C.3 1 UNK 0.0739 10 C8 -1.5710 -1.2120 1.5220 C.3 1 UNK 0.0390 11 C9 -0.6040 -2.0620 0.6930 C.3 1 UNK 0.0978 12 C10 -1.3410 -2.6920 -0.4910 C.3 1 UNK 0.0390 13 C11 -2.1400 -1.6580 -1.2900 C.3 1 UNK 0.0739 14 O 1.8640 -1.6540 2.1040 O.2 1 UNK -0.2778 15 C12 1.6800 -1.1420 1.0030 C.2 1 UNK 0.2194 16 N1 0.5270 -1.2800 0.2460 N.am 1 UNK -0.2104 17 H 2.4660 -0.5060 0.5680 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 2 8 6 7 1 9 8 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 14 15 2 17 15 16 am 18 15 17 1 @MOLECULE FDBF03671_H_10 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3130 -0.0850 0.3260 C.3 1 UNK -0.0264 2 C1 -2.0100 -1.5860 0.3390 C.3 1 UNK -0.0042 3 C2 -0.4900 -1.8840 0.3680 C.3 1 UNK -0.0003 4 C3 -0.2330 -3.3980 0.4620 C.3 1 UNK -0.0000 5 C4 -0.9470 -4.0270 1.6530 C.3 1 UNK -0.0000 6 C5 -2.4420 -3.7350 1.6230 C.3 1 UNK -0.0000 7 C6 -2.7150 -2.2370 1.5420 C.3 1 UNK -0.0003 8 C7 0.2410 -1.3220 -0.8550 C.3 1 UNK -0.0000 9 H -3.3930 0.1070 0.2410 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF03671_H_11 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0003 2 C1 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0042 3 C2 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0225 4 C3 4.8800 4.9100 -0.3470 C.3 1 UNK -0.0042 5 C4 4.6250 5.7680 0.9130 C.3 1 UNK -0.0003 6 C5 3.1960 6.3650 0.9440 C.3 1 UNK -0.0000 7 C6 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0000 8 H 3.1500 3.6310 -0.0300 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF03671_H_12 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0039 2 C1 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0003 3 C2 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0000 4 C3 4.8800 4.9100 -0.3470 C.3 1 UNK -0.0003 5 C4 4.6250 5.7680 0.9130 C.3 1 UNK -0.0042 6 C5 3.1960 6.3650 0.9440 C.3 1 UNK -0.0224 7 C6 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0003 8 H 3.1520 7.2760 1.5600 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 @MOLECULE FDBF03671_H_1 11 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3030 -0.3790 0.0390 C.3 1 UNK -0.0191 2 C1 2.5680 -1.7420 0.2300 C.3 1 UNK -0.0039 3 C2 3.5600 -2.9150 0.3120 C.3 1 UNK -0.0003 4 C3 4.3780 -2.9760 -0.9850 C.3 1 UNK -0.0000 5 C4 5.1470 -1.6620 -1.1790 C.3 1 UNK -0.0003 6 C5 4.1490 -0.4940 -1.2640 C.3 1 UNK -0.0039 7 C6 6.0860 -1.4410 0.0180 C.3 1 UNK -0.0000 8 C7 5.2730 -1.3800 1.3220 C.3 1 UNK -0.0003 9 C8 4.2760 -0.2110 1.2440 C.3 1 UNK -0.0039 10 C9 4.5040 -2.6950 1.5030 C.3 1 UNK -0.0000 11 H 2.5890 0.4560 -0.0190 H 1 UNK 0.0318 @BOND 1 1 6 1 2 1 11 1 3 1 2 1 4 1 9 1 5 2 3 1 6 3 4 1 7 3 10 1 8 4 5 1 9 5 6 1 10 5 7 1 11 7 8 1 12 8 9 1 13 8 10 1 @MOLECULE FDBF03671_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0264 2 C1 1.1090 -3.2400 0.0420 C.3 1 UNK -0.0042 3 C2 0.2800 -4.0560 1.0530 C.3 1 UNK -0.0003 4 C3 0.3800 -5.5570 0.7130 C.3 1 UNK -0.0000 5 C4 1.8540 -6.0080 0.7650 C.3 1 UNK -0.0000 6 C5 2.6920 -5.1830 -0.2320 C.3 1 UNK -0.0000 7 C6 2.5840 -3.6850 0.1130 C.3 1 UNK -0.0003 8 H 1.3310 -1.1340 -0.4800 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF03671_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0045 2 C1 1.1090 -3.2400 0.0420 C.3 1 UNK -0.0003 3 C2 0.2800 -4.0560 1.0530 C.3 1 UNK -0.0000 4 C3 0.3800 -5.5570 0.7130 C.3 1 UNK -0.0000 5 C4 1.8540 -6.0080 0.7650 C.3 1 UNK -0.0000 6 C5 2.6920 -5.1830 -0.2320 C.3 1 UNK -0.0000 7 C6 2.5840 -3.6850 0.1130 C.3 1 UNK -0.0000 8 C7 1.4690 -0.8890 -0.8230 C.3 1 UNK -0.0264 9 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 2 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF03671_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8850 3.4160 1.8010 C.3 1 UNK -0.0000 2 C1 -5.0900 2.6790 1.2040 C.3 1 UNK -0.0003 3 C2 -4.9320 2.4670 -0.3020 C.3 1 UNK -0.0042 4 C3 -3.6230 1.7620 -0.6640 C.3 1 UNK -0.0225 5 C4 -2.4140 2.4580 -0.0310 C.3 1 UNK -0.0042 6 C5 -2.5770 2.6840 1.4730 C.3 1 UNK -0.0003 7 C6 -4.0470 3.5790 3.3110 C.3 1 UNK -0.0000 8 H -3.6600 0.6980 -0.3880 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF03671_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 16.3490 -15.1050 0.0770 C.3 1 UNK -0.0000 2 C1 16.7930 -15.8160 -1.2160 C.3 1 UNK -0.0000 3 C2 17.2650 -15.5550 1.2320 C.3 1 UNK -0.0000 4 C3 15.2010 -10.8880 -0.1500 C.3 1 UNK -0.0225 5 C4 16.1060 -11.3390 1.0140 C.3 1 UNK -0.0042 6 C5 15.9990 -12.8660 1.1940 C.3 1 UNK -0.0003 7 C6 16.4370 -13.5760 -0.1030 C.3 1 UNK -0.0000 8 C7 15.5230 -13.1280 -1.2630 C.3 1 UNK -0.0003 9 C8 15.6280 -11.6020 -1.4500 C.3 1 UNK -0.0042 10 H 15.2450 -9.7930 -0.2480 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 7 1 3 1 3 1 4 4 9 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF03671_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6650 -1.0030 -0.3340 C.3 1 UNK -0.0045 2 C1 0.2980 -0.2900 0.6320 C.3 1 UNK -0.0225 3 C2 1.7380 -0.7760 0.4850 C.3 1 UNK -0.0039 4 C3 2.2890 -0.4370 -0.9120 C.3 1 UNK -0.0003 5 C4 3.4350 -1.3490 -1.3580 C.3 1 UNK -0.0000 6 C5 4.2050 -1.9220 -0.1770 C.3 1 UNK -0.0000 7 C6 3.3050 -2.7540 0.7370 C.3 1 UNK -0.0000 8 C7 1.8510 -2.2760 0.7680 C.3 1 UNK -0.0003 9 H 0.2530 0.7970 0.4690 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03671_H_7 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0003 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0042 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK -0.0225 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK -0.0042 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0003 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0000 7 C6 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0000 8 H 10.1490 -12.2780 1.0050 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF03671_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1700 0.3100 -0.9060 C.3 1 UNK -0.0000 2 C1 -1.1980 -0.1280 -0.3460 C.3 1 UNK -0.0000 3 C2 -4.8190 0.4170 -1.6220 C.3 1 UNK -0.0042 4 C3 -4.8460 1.9580 -1.5390 C.3 1 UNK -0.0225 5 C4 -3.4940 2.5280 -2.0130 C.3 1 UNK -0.0042 6 C5 -2.3510 1.9700 -1.1410 C.3 1 UNK -0.0003 7 C6 -2.3290 0.4300 -1.2300 C.3 1 UNK -0.0000 8 C7 -3.6780 -0.1390 -0.7480 C.3 1 UNK -0.0003 9 H -5.0420 2.2840 -0.5070 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 7 1 3 3 4 1 4 3 8 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03671_H_9 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3130 -0.0850 0.3260 C.3 1 UNK -0.0003 2 C1 -2.0100 -1.5860 0.3390 C.3 1 UNK -0.0039 3 C2 -0.4900 -1.8840 0.3680 C.3 1 UNK -0.0224 4 C3 -0.2330 -3.3980 0.4620 C.3 1 UNK -0.0042 5 C4 -0.9470 -4.0270 1.6530 C.3 1 UNK -0.0003 6 C5 -2.4420 -3.7350 1.6230 C.3 1 UNK -0.0000 7 C6 -2.7150 -2.2370 1.5420 C.3 1 UNK -0.0003 8 H 0.0350 -1.4800 -0.5100 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF03672_H_1 14 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0400 1.3060 2.2360 O.2 1 UNK -0.2745 2 C -4.4540 0.8350 1.1870 C.2 1 UNK 0.2310 3 N -3.7370 0.1680 0.2140 N.am 1 UNK -0.2343 4 C1 -4.4780 -0.1750 -0.8990 C.2 1 UNK 0.2310 5 O1 -4.0870 -0.7080 -1.9290 O.2 1 UNK -0.2745 6 C2 -5.9030 0.2530 -0.6560 C.3 1 UNK 0.0857 7 C3 -6.3730 1.3870 -1.5870 C.3 1 UNK 0.0091 8 C4 -5.7420 2.6320 -0.9560 C.3 1 UNK 0.0010 9 C5 -6.3510 2.3600 0.4220 C.3 1 UNK 0.0091 10 C6 -5.8880 0.9220 0.7270 C.3 1 UNK 0.0857 11 C7 -7.8510 2.3150 0.0770 C.3 1 UNK 0.0005 12 C8 -7.8670 1.6440 -1.3090 C.3 1 UNK 0.0005 13 C9 -2.3130 -0.0850 0.3260 C.3 1 UNK 0.0752 14 H -2.0950 -1.1630 0.3350 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 7 1 9 6 10 1 10 7 12 1 11 7 8 1 12 8 9 1 13 9 11 1 14 9 10 1 15 11 12 1 16 13 14 1 @MOLECULE FDBF03672_H_2 20 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0400 1.3060 2.2360 O.2 1 UNK -0.2745 2 C -4.4540 0.8350 1.1870 C.2 1 UNK 0.2313 3 N -3.7370 0.1680 0.2140 N.am 1 UNK -0.2299 4 C1 -4.4780 -0.1750 -0.8990 C.2 1 UNK 0.2313 5 O1 -4.0870 -0.7080 -1.9290 O.2 1 UNK -0.2745 6 C2 -5.9030 0.2530 -0.6560 C.3 1 UNK 0.0857 7 C3 -6.3730 1.3870 -1.5870 C.3 1 UNK 0.0091 8 C4 -5.7420 2.6320 -0.9560 C.3 1 UNK 0.0010 9 C5 -6.3510 2.3600 0.4220 C.3 1 UNK 0.0091 10 C6 -5.8880 0.9220 0.7270 C.3 1 UNK 0.0857 11 C7 -7.8510 2.3150 0.0770 C.3 1 UNK 0.0005 12 C8 -7.8670 1.6440 -1.3090 C.3 1 UNK 0.0005 13 C9 -2.3130 -0.0850 0.3260 C.3 1 UNK 0.1005 14 C10 -2.0100 -1.5860 0.3390 C.3 1 UNK 0.0164 15 C11 -0.4900 -1.8840 0.3680 C.3 1 UNK -0.0208 16 C12 -0.2330 -3.3980 0.4620 C.3 1 UNK -0.0042 17 C13 -0.9470 -4.0270 1.6530 C.3 1 UNK -0.0003 18 C14 -2.4420 -3.7350 1.6230 C.3 1 UNK 0.0000 19 C15 -2.7150 -2.2370 1.5420 C.3 1 UNK 0.0014 20 H 0.0350 -1.4800 -0.5100 H 1 UNK 0.0316 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 7 1 9 6 10 1 10 7 12 1 11 7 8 1 12 8 9 1 13 9 11 1 14 9 10 1 15 11 12 1 16 13 14 1 17 14 15 1 18 14 19 1 19 15 20 1 20 15 16 1 21 16 17 1 22 17 18 1 23 18 19 1 @MOLECULE FDBF03672_H_3 21 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0400 1.3060 2.2360 O.2 1 UNK -0.2745 2 C -4.4540 0.8350 1.1870 C.2 1 UNK 0.2313 3 N -3.7370 0.1680 0.2140 N.am 1 UNK -0.2299 4 C1 -4.4780 -0.1750 -0.8990 C.2 1 UNK 0.2313 5 O1 -4.0870 -0.7080 -1.9290 O.2 1 UNK -0.2745 6 C2 -5.9030 0.2530 -0.6560 C.3 1 UNK 0.0857 7 C3 -6.3730 1.3870 -1.5870 C.3 1 UNK 0.0091 8 C4 -5.7420 2.6320 -0.9560 C.3 1 UNK 0.0010 9 C5 -6.3510 2.3600 0.4220 C.3 1 UNK 0.0091 10 C6 -5.8880 0.9220 0.7270 C.3 1 UNK 0.0857 11 C7 -7.8510 2.3150 0.0770 C.3 1 UNK 0.0005 12 C8 -7.8670 1.6440 -1.3090 C.3 1 UNK 0.0005 13 C9 -2.3130 -0.0850 0.3260 C.3 1 UNK 0.1008 14 C10 -2.0100 -1.5860 0.3390 C.3 1 UNK 0.0200 15 C11 -0.4900 -1.8840 0.3680 C.3 1 UNK -0.0026 16 C12 -0.2330 -3.3980 0.4620 C.3 1 UNK -0.0003 17 C13 -0.9470 -4.0270 1.6530 C.3 1 UNK -0.0000 18 C14 -2.4420 -3.7350 1.6230 C.3 1 UNK 0.0001 19 C15 -2.7150 -2.2370 1.5420 C.3 1 UNK 0.0017 20 C16 0.2410 -1.3220 -0.8550 C.3 1 UNK -0.0263 21 H 1.3250 -1.4920 -0.7760 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 7 1 9 6 10 1 10 7 12 1 11 7 8 1 12 8 9 1 13 9 11 1 14 9 10 1 15 11 12 1 16 13 14 1 17 14 15 1 18 14 19 1 19 15 20 1 20 15 16 1 21 16 17 1 22 17 18 1 23 18 19 1 24 20 21 1 @MOLECULE FDBF03674_H_1 13 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0400 1.3060 2.2360 O.2 1 UNK -0.2747 2 C -4.4540 0.8350 1.1870 C.2 1 UNK 0.2281 3 N -3.7370 0.1680 0.2140 N.am 1 UNK -0.2553 4 C1 -4.4780 -0.1750 -0.8990 C.2 1 UNK 0.2281 5 O1 -4.0870 -0.7080 -1.9290 O.2 1 UNK -0.2747 6 C2 -5.9030 0.2530 -0.6560 C.3 1 UNK 0.0854 7 C3 -6.3730 1.3870 -1.5870 C.3 1 UNK 0.0091 8 C4 -5.7420 2.6320 -0.9560 C.3 1 UNK 0.0010 9 C5 -6.3510 2.3600 0.4220 C.3 1 UNK 0.0091 10 C6 -5.8880 0.9220 0.7270 C.3 1 UNK 0.0854 11 C7 -7.8510 2.3150 0.0770 C.3 1 UNK 0.0005 12 C8 -7.8670 1.6440 -1.3090 C.3 1 UNK 0.0005 13 H -2.6570 -0.0240 0.2990 H 1 UNK 0.1575 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 am 5 3 13 1 6 4 5 2 7 4 6 1 8 6 7 1 9 6 10 1 10 7 12 1 11 7 8 1 12 8 9 1 13 9 11 1 14 9 10 1 15 11 12 1 @MOLECULE FDBF03675_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0330 1.2240 -1.3100 C.3 1 UNK 0.1168 2 O -4.8570 -2.4880 2.2680 O.3 1 UNK -0.2203 3 C1 -3.8490 -1.6630 1.6830 C.3 1 UNK 0.1847 4 C2 -3.6840 -2.0620 0.1980 C.3 1 UNK 0.0382 5 C3 -4.3430 -0.9340 -0.6220 C.3 1 UNK 0.0350 6 C4 -5.1790 -0.1520 0.3850 C.3 1 UNK 0.1476 7 C5 -4.3270 -0.2100 1.6450 C.3 1 UNK 0.2089 8 O1 -5.0610 0.1330 2.8060 O.3 1 UNK -0.2178 9 O2 -5.3650 1.1800 -0.0570 O.3 1 UNK -0.3580 10 H -6.1710 2.2750 -1.6060 H 1 UNK 0.0650 @BOND 1 1 10 1 2 1 9 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03675_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0330 1.2240 -1.3100 C.3 1 UNK 0.1741 2 O -4.8570 -2.4880 2.2680 O.3 1 UNK -0.2207 3 C1 -3.8490 -1.6630 1.6830 C.3 1 UNK 0.1807 4 C2 -3.6840 -2.0620 0.1980 C.3 1 UNK 0.0133 5 C3 -4.3430 -0.9340 -0.6220 C.3 1 UNK 0.0307 6 C4 -5.1790 -0.1520 0.3850 C.3 1 UNK 0.1479 7 C5 -4.3270 -0.2100 1.6450 C.3 1 UNK 0.2086 8 O1 -5.0610 0.1330 2.8060 O.3 1 UNK -0.2178 9 O2 -5.3650 1.1800 -0.0570 O.3 1 UNK -0.3509 10 H -2.6450 -2.2670 -0.0980 H 1 UNK 0.0342 @BOND 1 1 9 1 2 2 3 1 3 3 4 1 4 3 7 1 5 4 5 1 6 4 10 1 7 5 6 1 8 6 9 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03676_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.0040 2.9770 0.6790 F 1 UNK -0.2018 2 C 5.5570 1.7660 0.5310 C.ar 1 UNK 0.1671 3 C1 4.7490 0.6550 0.2920 C.ar 1 UNK 0.0277 4 C2 5.3210 -0.6120 0.1370 C.ar 1 UNK -0.0187 5 C3 6.7090 -0.7560 0.2230 C.ar 1 UNK -0.0018 6 C4 7.5170 0.3560 0.4620 C.ar 1 UNK 0.0316 7 C5 6.9410 1.6170 0.6160 C.ar 1 UNK 0.1674 8 F1 7.7170 2.6840 0.8440 F 1 UNK -0.2018 9 N 2.1740 -2.3550 -1.1780 N.3 1 UNK -0.2465 10 C6 4.4620 -1.7940 -0.1150 C.3 1 UNK 0.0395 11 C7 3.5180 -1.7870 -1.2830 C.3 1 UNK 0.0729 12 C8 4.7360 -2.6660 -1.3050 C.3 1 UNK 0.0231 13 H 1.2990 -1.8040 -0.8040 H 1 UNK 0.1413 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 9 11 1 11 9 13 1 12 10 12 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF03677_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8570 -2.4880 2.2680 O.3 1 UNK -0.2204 2 C -3.8490 -1.6630 1.6830 C.3 1 UNK 0.1818 3 C1 -3.6840 -2.0620 0.1980 C.3 1 UNK 0.0353 4 C2 -4.3430 -0.9340 -0.6220 C.3 1 UNK 0.0011 5 C3 -5.1790 -0.1520 0.3850 C.3 1 UNK 0.0108 6 C4 -4.3270 -0.2100 1.6450 C.3 1 UNK 0.1781 7 O1 -5.0610 0.1330 2.8060 O.3 1 UNK -0.2208 8 H -5.3230 0.8830 0.0420 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 5 8 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF03677_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8570 -2.4880 2.2680 O.3 1 UNK -0.2208 2 C -3.8490 -1.6630 1.6830 C.3 1 UNK 0.1781 3 C1 -3.6840 -2.0620 0.1980 C.3 1 UNK 0.0108 4 C2 -4.3430 -0.9340 -0.6220 C.3 1 UNK 0.0011 5 C3 -5.1790 -0.1520 0.3850 C.3 1 UNK 0.0353 6 C4 -4.3270 -0.2100 1.6450 C.3 1 UNK 0.1818 7 O1 -5.0610 0.1330 2.8060 O.3 1 UNK -0.2204 8 H -2.6450 -2.2670 -0.0980 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF03678_H_10 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 13.5430 -5.8390 0.1770 O.3 1 UNK -0.2206 2 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3512 3 C 16.5950 -6.8590 0.2200 C.3 1 UNK 0.1406 4 C1 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0405 5 C2 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.1831 6 C3 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.2112 7 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2177 8 C4 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1775 9 H 15.7490 -5.1840 -0.8960 H 1 UNK 0.0366 @BOND 1 1 5 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF03678_H_11 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 13.5430 -5.8390 0.1770 O.3 1 UNK -0.2203 2 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3575 3 C 16.5950 -6.8590 0.2200 C.3 1 UNK 0.0965 4 C1 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0608 5 C2 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.1868 6 C3 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.2115 7 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2177 8 C4 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1770 9 H 17.5790 -6.3690 0.2240 H 1 UNK 0.0629 @BOND 1 1 5 1 2 2 8 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF03678_H_12 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 13.5430 -5.8390 0.1770 O.3 1 UNK -0.2203 2 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3576 3 C 16.5950 -6.8590 0.2200 C.3 1 UNK 0.1444 4 C1 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0676 5 C2 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.1867 6 C3 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.2050 7 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2182 8 C4 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1266 9 H 15.5140 -9.9750 -0.1370 H 1 UNK 0.0655 @BOND 1 1 5 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF03678_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9980 -0.3600 1.3560 O.3 1 UNK -0.3512 2 C 1.8870 -0.1020 0.4900 C.3 1 UNK 0.1406 3 C1 1.2770 -1.4130 -0.0230 C.3 1 UNK 0.0405 4 C2 2.3390 -2.2970 -0.6820 C.3 1 UNK 0.1831 5 O1 1.7700 -3.5890 -0.9060 O.3 1 UNK -0.2206 6 C3 3.5590 -2.4380 0.2270 C.3 1 UNK 0.2112 7 O2 4.5930 -3.1180 -0.4760 O.3 1 UNK -0.2177 8 C4 4.0570 -1.0790 0.7200 C.3 1 UNK 0.1775 9 H 0.4960 -1.2050 -0.7690 H 1 UNK 0.0366 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 9 6 8 1 @MOLECULE FDBF03678_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9980 -0.3600 1.3560 O.3 1 UNK -0.3576 2 C 1.8870 -0.1020 0.4900 C.3 1 UNK 0.1444 3 C1 1.2770 -1.4130 -0.0230 C.3 1 UNK 0.0676 4 C2 2.3390 -2.2970 -0.6820 C.3 1 UNK 0.1867 5 O1 1.7700 -3.5890 -0.9060 O.3 1 UNK -0.2203 6 C3 3.5590 -2.4380 0.2270 C.3 1 UNK 0.2050 7 O2 4.5930 -3.1180 -0.4760 O.3 1 UNK -0.2182 8 C4 4.0570 -1.0790 0.7200 C.3 1 UNK 0.1266 9 H 4.5400 -0.4920 -0.0750 H 1 UNK 0.0655 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 6 8 1 9 8 9 1 @MOLECULE FDBF03678_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9980 -0.3600 1.3560 O.3 1 UNK -0.3575 2 C 1.8870 -0.1020 0.4900 C.3 1 UNK 0.0965 3 C1 1.2770 -1.4130 -0.0230 C.3 1 UNK 0.0608 4 C2 2.3390 -2.2970 -0.6820 C.3 1 UNK 0.1868 5 O1 1.7700 -3.5890 -0.9060 O.3 1 UNK -0.2203 6 C3 3.5590 -2.4380 0.2270 C.3 1 UNK 0.2115 7 O2 4.5930 -3.1180 -0.4760 O.3 1 UNK -0.2177 8 C4 4.0570 -1.0790 0.7200 C.3 1 UNK 0.1770 9 H 1.1630 0.4930 1.0650 H 1 UNK 0.0629 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 1 7 4 6 1 8 6 7 1 9 6 8 1 @MOLECULE FDBF03678_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 18.9010 -1.3690 -1.9090 O.3 1 UNK -0.3512 2 C 18.9410 -1.5980 -0.4880 C.3 1 UNK 0.1406 3 C1 20.3290 -1.3010 0.1120 C.3 1 UNK 0.0405 4 C2 21.3130 -2.3610 -0.4320 C.3 1 UNK 0.1831 5 O1 21.3460 -3.4850 0.4510 O.3 1 UNK -0.2206 6 C3 20.9040 -2.8370 -1.8440 C.3 1 UNK 0.2112 7 O2 22.0800 -3.2020 -2.5710 O.3 1 UNK -0.2177 8 C4 20.1450 -1.6950 -2.5560 C.3 1 UNK 0.1775 9 H 20.6170 -0.2800 -0.1790 H 1 UNK 0.0366 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 6 1 7 4 5 1 8 6 7 1 9 6 8 1 @MOLECULE FDBF03678_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 18.9010 -1.3690 -1.9090 O.3 1 UNK -0.3576 2 C 18.9410 -1.5980 -0.4880 C.3 1 UNK 0.1444 3 C1 20.3290 -1.3010 0.1120 C.3 1 UNK 0.0676 4 C2 21.3130 -2.3610 -0.4320 C.3 1 UNK 0.1867 5 O1 21.3460 -3.4850 0.4510 O.3 1 UNK -0.2203 6 C3 20.9040 -2.8370 -1.8440 C.3 1 UNK 0.2050 7 O2 22.0800 -3.2020 -2.5710 O.3 1 UNK -0.2182 8 C4 20.1450 -1.6950 -2.5560 C.3 1 UNK 0.1266 9 H 19.9550 -1.9300 -3.6140 H 1 UNK 0.0655 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 7 1 8 6 8 1 9 8 9 1 @MOLECULE FDBF03678_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.3710 -9.4290 0.8050 C.3 1 UNK 0.1867 2 C1 9.1280 -10.8770 0.3310 C.3 1 UNK 0.0676 3 C2 10.3580 -11.3610 -0.4640 C.3 1 UNK 0.1444 4 O 11.5420 -11.3060 0.3450 O.3 1 UNK -0.3576 5 C3 11.8390 -9.9580 0.7390 C.3 1 UNK 0.1266 6 C4 10.6940 -9.3770 1.5940 C.3 1 UNK 0.2050 7 O1 10.9890 -8.0280 1.9700 O.3 1 UNK -0.2182 8 O2 8.3050 -8.9980 1.6550 O.3 1 UNK -0.2203 9 H 12.0370 -9.3240 -0.1380 H 1 UNK 0.0655 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 9 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF03678_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4180 -14.7790 0.8200 C.3 1 UNK 0.0965 2 C1 4.7320 -16.0820 0.3610 C.3 1 UNK 0.0608 3 C2 3.8520 -15.8010 -0.8760 C.3 1 UNK 0.1868 4 C3 3.4030 -14.3250 -0.9260 C.3 1 UNK 0.2115 5 C4 3.2460 -13.8000 0.5160 C.3 1 UNK 0.1770 6 O 4.4650 -13.8030 1.2810 O.3 1 UNK -0.3575 7 O1 2.1500 -14.2470 -1.6110 O.3 1 UNK -0.2177 8 O2 4.5710 -16.1200 -2.0690 O.3 1 UNK -0.2203 9 H 5.9880 -14.3750 -0.0290 H 1 UNK 0.0629 @BOND 1 1 9 1 2 1 2 1 3 1 6 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 7 1 8 4 5 1 9 5 6 1 @MOLECULE FDBF03678_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.7970 7.0270 0.7480 C.3 1 UNK 0.0965 2 C1 -9.2740 8.4930 0.8190 C.3 1 UNK 0.0608 3 C2 -8.5720 9.2740 1.9520 C.3 1 UNK 0.1868 4 C3 -8.6080 8.4620 3.2610 C.3 1 UNK 0.2115 5 C4 -8.1180 7.0230 3.0000 C.3 1 UNK 0.1770 6 O -8.9660 6.4030 2.0280 O.3 1 UNK -0.3575 7 O1 -7.7690 9.1020 4.2270 O.3 1 UNK -0.2177 8 O2 -9.2380 10.5230 2.1630 O.3 1 UNK -0.2203 9 H -9.4350 6.5260 0.0040 H 1 UNK 0.0629 @BOND 1 1 9 1 2 1 2 1 3 1 6 1 4 2 3 1 5 3 8 1 6 3 4 1 7 4 5 1 8 4 7 1 9 5 6 1 @MOLECULE FDBF03678_H_9 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 13.5430 -5.8390 0.1770 O.3 1 UNK -0.3817 2 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3509 3 C 16.5950 -6.8590 0.2200 C.3 1 UNK 0.1449 4 C1 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0640 5 C2 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.1458 6 C3 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.2080 7 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2178 8 C4 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1774 9 H 12.4730 -6.0940 0.2160 H 1 UNK 0.2104 @BOND 1 1 5 1 2 1 9 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF03679_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.4290 -4.6650 -2.7220 O.2 1 UNK -0.2733 2 C 15.1000 -4.1430 -1.8470 C.2 1 UNK 0.2419 3 N 15.7660 -4.8310 -0.8980 N.am 1 UNK -0.2048 4 C1 15.2120 -2.6480 -1.7900 C.3 1 UNK 0.0964 5 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3493 6 C2 16.5950 -6.8590 0.2200 C.3 1 UNK 0.1635 7 C3 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.1234 8 C4 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0333 9 C5 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1792 10 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2207 11 C6 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1746 12 H 13.7070 -6.0560 -0.0150 H 1 UNK 0.0359 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 7 1 5 5 11 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 12 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF03679_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.4290 -4.6650 -2.7220 O.2 1 UNK -0.2733 2 C 15.1000 -4.1430 -1.8470 C.2 1 UNK 0.2419 3 N 15.7660 -4.8310 -0.8980 N.am 1 UNK -0.2049 4 C1 15.2120 -2.6480 -1.7900 C.3 1 UNK 0.0964 5 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3559 6 C2 16.5950 -6.8590 0.2200 C.3 1 UNK 0.1138 7 C3 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.1209 8 C4 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0593 9 C5 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1832 10 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2204 11 C6 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1744 12 H 17.5790 -6.3690 0.2240 H 1 UNK 0.0646 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 7 1 5 5 11 1 6 5 6 1 7 6 7 1 8 6 12 1 9 7 8 1 10 8 9 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF03679_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.4290 -4.6650 -2.7220 O.2 1 UNK -0.2733 2 C 15.1000 -4.1430 -1.8470 C.2 1 UNK 0.2419 3 N 15.7660 -4.8310 -0.8980 N.am 1 UNK -0.2045 4 C1 15.2120 -2.6480 -1.7900 C.3 1 UNK 0.0964 5 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3560 6 C2 16.5950 -6.8590 0.2200 C.3 1 UNK 0.1633 7 C3 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.1274 8 C4 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0593 9 C5 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1767 10 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2208 11 C6 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1242 12 H 15.5140 -9.9750 -0.1370 H 1 UNK 0.0654 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 7 1 5 5 11 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 11 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF03680_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.4790 -11.0700 -0.7630 O.3 1 UNK -0.2176 2 C 15.5020 -10.4000 -0.0220 C.3 1 UNK 0.2140 3 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3510 4 C1 16.5950 -6.8590 0.2200 C.3 1 UNK 0.1420 5 C2 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0304 6 C3 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0132 7 C4 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1776 8 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2208 9 C5 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1779 10 H 13.7070 -6.0560 -0.0150 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 9 1 3 3 9 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 10 1 9 7 9 1 10 7 8 1 @MOLECULE FDBF03680_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.4790 -11.0700 -0.7630 O.3 1 UNK -0.2176 2 C 15.5020 -10.4000 -0.0220 C.3 1 UNK 0.2140 3 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3513 4 C1 16.5950 -6.8590 0.2200 C.3 1 UNK 0.1381 5 C2 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0099 6 C3 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0338 7 C4 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1813 8 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2205 9 C5 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1782 10 H 15.7490 -5.1840 -0.8960 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 9 1 3 3 9 1 4 3 4 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 1 @MOLECULE FDBF03680_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.4790 -11.0700 -0.7630 O.3 1 UNK -0.2176 2 C 15.5020 -10.4000 -0.0220 C.3 1 UNK 0.2140 3 O1 16.7200 -8.2910 0.1220 O.3 1 UNK -0.3576 4 C1 16.5950 -6.8590 0.2200 C.3 1 UNK 0.0939 5 C2 15.6970 -6.2830 -0.8920 C.3 1 UNK 0.0279 6 C3 14.2500 -6.7730 -0.6480 C.3 1 UNK 0.0377 7 C4 14.2420 -8.1880 -0.0210 C.3 1 UNK 0.1816 8 O2 14.1650 -8.1140 1.4070 O.3 1 UNK -0.2204 9 C5 15.5430 -8.9130 -0.4240 C.3 1 UNK 0.1777 10 H 17.5790 -6.3690 0.2240 H 1 UNK 0.0628 @BOND 1 1 2 1 2 2 9 1 3 3 9 1 4 3 4 1 5 4 5 1 6 4 10 1 7 5 6 1 8 6 7 1 9 7 9 1 10 7 8 1 @MOLECULE FDBF03681_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0518 2 C1 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0359 3 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1933 4 C2 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.3402 5 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1933 6 H -0.8360 -2.5520 0.0840 H 1 UNK 0.0622 @BOND 1 1 2 2 2 1 6 1 3 2 4 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF03681_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2240 -2.8370 0.1520 C.2 1 UNK 0.0003 2 C1 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0348 3 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2039 4 C2 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2654 5 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2039 6 H 3.2610 -1.9240 -0.5080 H 1 UNK 0.1072 @BOND 1 1 2 2 2 2 4 1 3 3 4 1 4 4 6 1 5 4 5 1 @MOLECULE FDBF03683_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1999 2 C 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2786 3 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1999 4 C1 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.0450 5 C2 0.2240 -2.8370 0.1520 C.2 1 UNK 0.0006 6 C3 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0385 7 H 3.2180 -1.0600 0.4590 H 1 UNK 0.0371 @BOND 1 1 2 1 2 2 6 1 3 2 4 1 4 2 3 1 5 4 7 1 6 5 6 2 @MOLECULE FDBF03683_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1996 2 C 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2821 3 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1996 4 C1 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.0770 5 C2 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0520 6 C3 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0299 7 H -0.8360 -2.5520 0.0840 H 1 UNK 0.0622 @BOND 1 1 2 1 2 2 6 1 3 2 4 1 4 2 3 1 5 5 6 2 6 5 7 1 @MOLECULE FDBF03684_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3250 0.2260 -0.3400 C.3 1 UNK 0.2418 2 O 4.2560 -0.1000 0.5470 O.3 1 UNK -0.3749 3 F 5.0310 2.5200 0.0810 F 1 UNK -0.1674 4 C1 5.9470 1.5270 0.0960 C.3 1 UNK 0.4245 5 F1 6.9570 1.8860 -0.7250 F 1 UNK -0.1674 6 F2 6.4370 1.4400 1.3510 F 1 UNK -0.1674 7 H 3.4240 -0.6870 0.1320 H 1 UNK 0.2107 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 3 4 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF03684_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0790 0.1570 -0.4890 C.3 1 UNK 0.2252 2 F 1.2850 -1.7730 -0.3890 F 1 UNK -0.1677 3 C1 0.0860 -1.2740 -0.0200 C.3 1 UNK 0.4215 4 F1 0.0140 -1.3470 1.3280 F 1 UNK -0.1677 5 F2 -0.8710 -2.0800 -0.5270 F 1 UNK -0.1677 6 O 0.9770 0.9480 0.0480 O.3 1 UNK -0.2186 7 H -1.0350 0.5980 -0.1710 H 1 UNK 0.0750 @BOND 1 1 7 1 2 1 3 1 3 1 6 1 4 2 3 1 5 3 5 1 6 3 4 1 @MOLECULE FDBF03684_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2058 2 C 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2770 3 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2058 4 C1 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.2440 5 O 3.1330 -0.9040 0.7290 O.3 1 UNK -0.2147 6 H 1.5500 -2.5210 -0.6860 H 1 UNK 0.1052 @BOND 1 1 2 1 2 2 6 1 3 2 4 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF03684_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1956 2 C 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.3474 3 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1956 4 C1 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.2101 5 O 3.1330 -0.9040 0.7290 O.3 1 UNK -0.3770 6 H 3.3010 0.1820 0.7490 H 1 UNK 0.2106 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF03686_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.2525 2 C1 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0520 3 C2 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0326 4 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1968 5 C3 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.3120 6 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1968 7 O 3.1330 -0.9040 0.7290 O.3 1 UNK -0.2139 8 H -0.8360 -2.5520 0.0840 H 1 UNK 0.0622 @BOND 1 1 5 1 2 1 7 1 3 2 3 2 4 2 8 1 5 3 5 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF03686_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.2088 2 C1 0.2240 -2.8370 0.1520 C.2 1 UNK 0.0007 3 C2 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0414 4 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1969 5 C3 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.3090 6 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1969 7 O 3.1330 -0.9040 0.7290 O.3 1 UNK -0.3769 8 H 3.3010 0.1820 0.7490 H 1 UNK 0.2107 @BOND 1 1 5 1 2 1 7 1 3 2 3 2 4 3 5 1 5 4 5 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF03687_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK -0.0052 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK -0.0449 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK -0.0052 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0363 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1389 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0363 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4666 8 C6 -4.4220 1.0710 0.0910 C.3 1 UNK 0.3081 9 F -5.7120 0.7520 -1.8480 F 1 UNK -0.1663 10 C7 -5.7020 1.3670 -0.6450 C.3 1 UNK 0.4380 11 F1 -5.8490 2.6920 -0.8600 F 1 UNK -0.1663 12 F2 -6.7770 0.9330 0.0460 F 1 UNK -0.1663 13 H 0.5410 -2.3430 0.5070 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 13 1 5 3 4 ar 6 4 5 ar 7 5 7 1 8 5 6 ar 9 7 8 1 10 8 10 1 11 9 10 1 12 10 11 1 13 10 12 1 @MOLECULE FDBF03687_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7120 -0.6100 0.9020 C.ar 1 UNK -0.0421 2 C1 -0.4700 -1.9120 0.4640 C.ar 1 UNK -0.0081 3 C2 -1.5170 -2.6850 -0.0360 C.ar 1 UNK 0.0025 4 C3 -2.8060 -2.1570 -0.0990 C.ar 1 UNK 0.0369 5 C4 -3.0490 -0.8550 0.3400 C.ar 1 UNK 0.1384 6 C5 -2.0010 -0.0810 0.8400 C.ar 1 UNK 0.0286 7 O -4.3070 -0.3390 0.2770 O.3 1 UNK -0.4666 8 C6 -4.4220 1.0710 0.0910 C.3 1 UNK 0.3081 9 F -5.7120 0.7520 -1.8480 F 1 UNK -0.1663 10 C7 -5.7020 1.3670 -0.6450 C.3 1 UNK 0.4380 11 F1 -5.8490 2.6920 -0.8600 F 1 UNK -0.1663 12 F2 -6.7770 0.9330 0.0460 F 1 UNK -0.1663 13 H 0.1030 0.0120 1.3000 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 6 ar 3 1 13 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 7 1 8 5 6 ar 9 7 8 1 10 8 10 1 11 9 10 1 12 10 11 1 13 10 12 1 @MOLECULE FDBF03687_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1050 -1.3570 -2.1560 C.3 1 UNK 0.3081 2 C1 -3.3500 -1.4080 0.6820 C.ar 1 UNK -0.0109 3 C2 -2.5390 -1.9030 -0.3400 C.ar 1 UNK 0.1312 4 C3 -2.8150 -3.1470 -0.9080 C.ar 1 UNK 0.0363 5 C4 -3.9020 -3.8950 -0.4560 C.ar 1 UNK 0.0031 6 C5 -4.7130 -3.4000 0.5660 C.ar 1 UNK -0.0004 7 C6 -4.4370 -2.1560 1.1340 C.ar 1 UNK -0.0054 8 O -1.4750 -1.1830 -0.7900 O.3 1 UNK -0.4672 9 F -1.3510 0.9460 -2.5610 F 1 UNK -0.1663 10 C7 -0.4820 -0.0830 -2.6640 C.3 1 UNK 0.4380 11 F1 -0.1290 -0.1940 -3.9630 F 1 UNK -0.1663 12 F2 0.6220 0.2380 -1.9560 F 1 UNK -0.1663 13 H -3.1410 -0.4280 1.1360 H 1 UNK 0.0660 @BOND 1 1 10 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 2 13 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 9 10 1 12 10 11 1 13 10 12 1 @MOLECULE FDBF03687_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2046 2 C 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2865 3 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2046 4 C1 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.2672 5 O 3.1330 -0.9040 0.7290 O.3 1 UNK -0.4699 6 C2 3.3420 0.4490 0.7540 C.ar 1 UNK 0.1388 7 C3 4.3920 1.0060 0.0240 C.ar 1 UNK 0.0369 8 C4 4.6050 2.3850 0.0500 C.ar 1 UNK 0.0031 9 C5 3.7690 3.2050 0.8070 C.ar 1 UNK 0.0002 10 C6 2.7190 2.6480 1.5370 C.ar 1 UNK 0.0031 11 C7 2.5060 1.2700 1.5110 C.ar 1 UNK 0.0369 12 H 1.5500 -2.5210 -0.6860 H 1 UNK 0.1063 @BOND 1 1 2 1 2 2 12 1 3 2 4 1 4 2 3 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03688_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0234 2 C1 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0304 3 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2039 4 C2 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2651 5 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2039 6 O -3.8260 -1.0250 0.2250 O.3 1 UNK -0.2230 7 C3 -3.2650 -1.9220 1.1770 C.3 1 UNK 0.1550 8 C4 -1.7500 -1.7510 1.3220 C.3 1 UNK 0.0398 9 C5 -1.2190 -2.4490 0.0590 C.3 1 UNK 0.0549 10 C6 -2.1390 -3.6720 -0.1010 C.3 1 UNK 0.1585 11 O1 -2.4670 -3.8630 -1.4720 O.3 1 UNK -0.2227 12 C7 -3.4170 -3.3650 0.6970 C.3 1 UNK 0.0661 13 H 3.2610 -1.9240 -0.5080 H 1 UNK 0.1072 @BOND 1 1 2 2 2 1 9 1 3 2 4 1 4 3 4 1 5 4 13 1 6 4 5 1 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 @MOLECULE FDBF03688_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0232 2 C1 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0403 3 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1933 4 C2 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.3405 5 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1933 6 O -3.8260 -1.0250 0.2250 O.3 1 UNK -0.2234 7 C3 -3.2650 -1.9220 1.1770 C.3 1 UNK 0.1510 8 C4 -1.7500 -1.7510 1.3220 C.3 1 UNK 0.0147 9 C5 -1.2190 -2.4490 0.0590 C.3 1 UNK 0.0509 10 C6 -2.1390 -3.6720 -0.1010 C.3 1 UNK 0.1582 11 O1 -2.4670 -3.8630 -1.4720 O.3 1 UNK -0.2227 12 C7 -3.4170 -3.3650 0.6970 C.3 1 UNK 0.0657 13 H -1.4320 -0.7020 1.4100 H 1 UNK 0.0344 @BOND 1 1 2 2 2 1 9 1 3 2 4 1 4 3 4 1 5 4 5 1 6 6 7 1 7 7 12 1 8 7 8 1 9 8 9 1 10 8 13 1 11 9 10 1 12 10 11 1 13 10 12 1 @MOLECULE FDBF03688_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3100 -0.3010 1.4430 C.3 1 UNK -0.0234 2 C1 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0229 3 C2 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0403 4 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1933 5 C3 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.3405 6 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1933 7 O -3.8260 -1.0250 0.2250 O.3 1 UNK -0.2231 8 C4 -3.2650 -1.9220 1.1770 C.3 1 UNK 0.1546 9 C5 -1.7500 -1.7510 1.3220 C.3 1 UNK 0.0328 10 C6 -1.2190 -2.4490 0.0590 C.3 1 UNK 0.0545 11 C7 -2.1390 -3.6720 -0.1010 C.3 1 UNK 0.1585 12 O1 -2.4670 -3.8630 -1.4720 O.3 1 UNK -0.2227 13 C8 -3.4170 -3.3650 0.6970 C.3 1 UNK 0.0661 14 H -1.7460 0.1750 2.3340 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 14 1 3 2 3 2 4 2 10 1 5 3 5 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 13 1 @MOLECULE FDBF03688_H_4 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3100 -0.3010 1.4430 C.3 1 UNK 0.0030 2 C1 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0234 3 C2 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0304 4 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.2039 5 C3 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2651 6 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.2039 7 O -3.8260 -1.0250 0.2250 O.3 1 UNK -0.2231 8 C4 -3.2650 -1.9220 1.1770 C.3 1 UNK 0.1549 9 C5 -1.7500 -1.7510 1.3220 C.3 1 UNK 0.0370 10 C6 -1.2190 -2.4490 0.0590 C.3 1 UNK 0.0548 11 C7 -2.1390 -3.6720 -0.1010 C.3 1 UNK 0.1585 12 O1 -2.4670 -3.8630 -1.4720 O.3 1 UNK -0.2227 13 C8 -3.4170 -3.3650 0.6970 C.3 1 UNK 0.0661 14 H 3.2610 -1.9240 -0.5080 H 1 UNK 0.1072 @BOND 1 1 9 1 2 2 3 2 3 2 10 1 4 3 5 1 5 4 5 1 6 5 14 1 7 5 6 1 8 7 8 1 9 8 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 13 1 @MOLECULE FDBF03689_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1999 2 C 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2783 3 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1999 4 C1 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.0450 5 O -3.8260 -1.0250 0.2250 O.3 1 UNK -0.2230 6 C2 -3.2650 -1.9220 1.1770 C.3 1 UNK 0.1550 7 C3 -1.7500 -1.7510 1.3220 C.3 1 UNK 0.0398 8 C4 -1.2190 -2.4490 0.0590 C.3 1 UNK 0.0549 9 C5 -2.1390 -3.6720 -0.1010 C.3 1 UNK 0.1585 10 O1 -2.4670 -3.8630 -1.4720 O.3 1 UNK -0.2227 11 C6 -3.4170 -3.3650 0.6970 C.3 1 UNK 0.0661 12 C7 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0231 13 C8 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0340 14 H 3.2180 -1.0600 0.4590 H 1 UNK 0.0371 @BOND 1 1 2 1 2 2 13 1 3 2 4 1 4 2 3 1 5 4 14 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 12 1 12 9 10 1 13 9 11 1 14 12 13 2 @MOLECULE FDBF03689_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1996 2 C 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2824 3 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1996 4 C1 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.0770 5 O -3.8260 -1.0250 0.2250 O.3 1 UNK -0.2234 6 C2 -3.2650 -1.9220 1.1770 C.3 1 UNK 0.1510 7 C3 -1.7500 -1.7510 1.3220 C.3 1 UNK 0.0147 8 C4 -1.2190 -2.4490 0.0590 C.3 1 UNK 0.0508 9 C5 -2.1390 -3.6720 -0.1010 C.3 1 UNK 0.1582 10 O1 -2.4670 -3.8630 -1.4720 O.3 1 UNK -0.2227 11 C6 -3.4170 -3.3650 0.6970 C.3 1 UNK 0.0657 12 C7 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0234 13 C8 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0343 14 H -1.4320 -0.7020 1.4100 H 1 UNK 0.0344 @BOND 1 1 2 1 2 2 13 1 3 2 4 1 4 2 3 1 5 5 6 1 6 6 11 1 7 6 7 1 8 7 8 1 9 7 14 1 10 8 9 1 11 8 12 1 12 9 10 1 13 9 11 1 14 12 13 2 @MOLECULE FDBF03689_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.0450 2 C1 -1.3100 -0.3010 1.4430 C.3 1 UNK 0.0030 3 C2 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0231 4 C3 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0340 5 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1999 6 C4 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2783 7 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1999 8 O -3.8260 -1.0250 0.2250 O.3 1 UNK -0.2231 9 C5 -3.2650 -1.9220 1.1770 C.3 1 UNK 0.1549 10 C6 -1.7500 -1.7510 1.3220 C.3 1 UNK 0.0370 11 C7 -1.2190 -2.4490 0.0590 C.3 1 UNK 0.0548 12 C8 -2.1390 -3.6720 -0.1010 C.3 1 UNK 0.1585 13 O1 -2.4670 -3.8630 -1.4720 O.3 1 UNK -0.2227 14 C9 -3.4170 -3.3650 0.6970 C.3 1 UNK 0.0661 15 H 3.2180 -1.0600 0.4590 H 1 UNK 0.0371 @BOND 1 1 6 1 2 1 15 1 3 2 10 1 4 3 4 2 5 3 11 1 6 4 6 1 7 5 6 1 8 6 7 1 9 8 9 1 10 9 14 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 14 1 @MOLECULE FDBF03689_H_4 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5090 -1.5880 -0.4610 C.3 1 UNK 0.0770 2 C1 -1.3100 -0.3010 1.4430 C.3 1 UNK -0.0234 3 C2 0.2240 -2.8370 0.1520 C.2 1 UNK -0.0231 4 C3 1.1650 -2.4190 -0.7060 C.2 1 UNK 0.0343 5 F 2.9740 -3.4570 -1.7700 F 1 UNK -0.1996 6 C4 2.6120 -2.8040 -0.6310 C.3 1 UNK 0.2824 7 F1 2.8540 -3.6700 0.3910 F 1 UNK -0.1996 8 O -3.8260 -1.0250 0.2250 O.3 1 UNK -0.2231 9 C5 -3.2650 -1.9220 1.1770 C.3 1 UNK 0.1546 10 C6 -1.7500 -1.7510 1.3220 C.3 1 UNK 0.0328 11 C7 -1.2190 -2.4490 0.0590 C.3 1 UNK 0.0545 12 C8 -2.1390 -3.6720 -0.1010 C.3 1 UNK 0.1585 13 O1 -2.4670 -3.8630 -1.4720 O.3 1 UNK -0.2227 14 C9 -3.4170 -3.3650 0.6970 C.3 1 UNK 0.0661 15 H -1.7460 0.1750 2.3340 H 1 UNK 0.0313 @BOND 1 1 6 1 2 2 10 1 3 2 15 1 4 3 4 2 5 3 11 1 6 4 6 1 7 5 6 1 8 6 7 1 9 8 9 1 10 9 14 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 14 1 @MOLECULE FDBF03690_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.2865 2 C -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1970 3 C1 -4.2130 -0.1740 0.0700 C.ar 1 UNK 0.0415 4 C2 -3.4980 1.0020 -0.1550 C.ar 1 UNK -0.0038 5 C3 -2.1060 0.9690 -0.2290 C.ar 1 UNK -0.0294 6 C4 -1.4280 -0.2400 -0.0780 C.ar 1 UNK 0.0692 7 C5 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0580 8 O1 0.4580 -2.5780 0.1810 O.2 1 UNK -0.2629 9 C6 0.8020 -1.4120 -0.0210 C.2 1 UNK 0.3246 10 N -0.0150 -0.2950 -0.1500 N.am 1 UNK -0.1720 11 H -1.5610 1.9080 -0.4070 H 1 UNK 0.0643 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 11 1 7 5 6 ar 8 6 10 1 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF03690_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.2872 2 C -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1893 3 C1 -4.2130 -0.1740 0.0700 C.ar 1 UNK -0.0059 4 C2 -3.4980 1.0020 -0.1550 C.ar 1 UNK -0.0039 5 C3 -2.1060 0.9690 -0.2290 C.ar 1 UNK 0.0162 6 C4 -1.4280 -0.2400 -0.0780 C.ar 1 UNK 0.0770 7 C5 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0580 8 O1 0.4580 -2.5780 0.1810 O.2 1 UNK -0.2629 9 C6 0.8020 -1.4120 -0.0210 C.2 1 UNK 0.3247 10 N -0.0150 -0.2950 -0.1500 N.am 1 UNK -0.1714 11 H -5.3110 -0.1340 0.1270 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 11 1 6 4 5 ar 7 5 6 ar 8 6 10 1 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF03690_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.2865 2 C -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1970 3 C1 -4.2130 -0.1740 0.0700 C.ar 1 UNK 0.0421 4 C2 -3.4980 1.0020 -0.1550 C.ar 1 UNK 0.0046 5 C3 -2.1060 0.9690 -0.2290 C.ar 1 UNK 0.0168 6 C4 -1.4280 -0.2400 -0.0780 C.ar 1 UNK 0.0763 7 C5 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0586 8 O1 0.4580 -2.5780 0.1810 O.2 1 UNK -0.2774 9 C6 0.8020 -1.4120 -0.0210 C.2 1 UNK 0.2237 10 N -0.0150 -0.2950 -0.1500 N.am 1 UNK -0.1824 11 H 1.8690 -1.1640 -0.1220 H 1 UNK 0.1273 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 10 1 8 6 7 ar 9 8 9 2 10 9 10 am 11 9 11 1 @MOLECULE FDBF03691_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.2872 2 C -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1892 3 C1 -4.2130 -0.1740 0.0700 C.ar 1 UNK -0.0062 4 C2 -3.4980 1.0020 -0.1550 C.ar 1 UNK -0.0082 5 C3 -2.1060 0.9690 -0.2290 C.ar 1 UNK -0.0078 6 C4 -1.4280 -0.2400 -0.0780 C.ar 1 UNK 0.0730 7 C5 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0577 8 O1 0.4580 -2.5780 0.1810 O.2 1 UNK -0.2629 9 C6 0.8020 -1.4120 -0.0210 C.2 1 UNK 0.3246 10 N -0.0150 -0.2950 -0.1500 N.am 1 UNK -0.1717 11 C7 -1.3660 2.2450 -0.4710 C.3 1 UNK 0.0202 12 C8 -2.3490 3.4480 -0.6040 C.3 1 UNK 0.0044 13 C9 -0.5300 2.1700 -1.7850 C.3 1 UNK 0.0044 14 C10 -0.3530 2.6530 0.6470 C.3 1 UNK 0.0044 15 H -5.3110 -0.1340 0.1270 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 15 1 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 10 1 10 6 7 ar 11 8 9 2 12 9 10 am 13 11 13 1 14 11 12 1 15 11 14 1 @MOLECULE FDBF03691_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.2865 2 C -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1970 3 C1 -4.2130 -0.1740 0.0700 C.ar 1 UNK 0.0418 4 C2 -3.4980 1.0020 -0.1550 C.ar 1 UNK 0.0003 5 C3 -2.1060 0.9690 -0.2290 C.ar 1 UNK -0.0073 6 C4 -1.4280 -0.2400 -0.0780 C.ar 1 UNK 0.0723 7 C5 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0583 8 O1 0.4580 -2.5780 0.1810 O.2 1 UNK -0.2774 9 C6 0.8020 -1.4120 -0.0210 C.2 1 UNK 0.2237 10 N -0.0150 -0.2950 -0.1500 N.am 1 UNK -0.1828 11 C7 -1.3660 2.2450 -0.4710 C.3 1 UNK 0.0202 12 C8 -2.3490 3.4480 -0.6040 C.3 1 UNK 0.0044 13 C9 -0.5300 2.1700 -1.7850 C.3 1 UNK 0.0044 14 C10 -0.3530 2.6530 0.6470 C.3 1 UNK 0.0044 15 H 1.8690 -1.1640 -0.1220 H 1 UNK 0.1273 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 11 1 7 5 6 ar 8 6 10 1 9 6 7 ar 10 8 9 2 11 9 10 am 12 9 15 1 13 11 13 1 14 11 12 1 15 11 14 1 @MOLECULE FDBF03692_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7030 -0.1200 0.1470 C.3 1 UNK 0.0220 2 C1 -6.4600 -0.9840 -0.9150 C.3 1 UNK 0.0045 3 C2 -6.2260 1.3360 -0.0520 C.3 1 UNK 0.0045 4 C3 -6.2150 -0.6210 1.5320 C.3 1 UNK 0.0045 5 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.2869 6 C4 -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1930 7 C5 -4.2130 -0.1740 0.0700 C.ar 1 UNK 0.0156 8 C6 -3.4980 1.0020 -0.1550 C.ar 1 UNK -0.0082 9 C7 -2.1060 0.9690 -0.2290 C.ar 1 UNK -0.0298 10 C8 -1.4280 -0.2400 -0.0780 C.ar 1 UNK 0.0692 11 C9 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0577 12 O1 0.4580 -2.5780 0.1810 O.2 1 UNK -0.2629 13 C10 0.8020 -1.4120 -0.0210 C.2 1 UNK 0.3246 14 N -0.0150 -0.2950 -0.1500 N.am 1 UNK -0.1720 15 H -1.5610 1.9080 -0.4070 H 1 UNK 0.0643 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 4 1 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 15 1 11 9 10 ar 12 10 14 1 13 10 11 ar 14 12 13 2 15 13 14 am @MOLECULE FDBF03692_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7030 -0.1200 0.1470 C.3 1 UNK 0.0220 2 C1 -6.4600 -0.9840 -0.9150 C.3 1 UNK 0.0045 3 C2 -6.2260 1.3360 -0.0520 C.3 1 UNK 0.0045 4 C3 -6.2150 -0.6210 1.5320 C.3 1 UNK 0.0045 5 O -4.2180 -2.5420 0.4430 O.3 1 UNK -0.2869 6 C4 -3.5350 -1.3840 0.2210 C.ar 1 UNK 0.1930 7 C5 -4.2130 -0.1740 0.0700 C.ar 1 UNK 0.0162 8 C6 -3.4980 1.0020 -0.1550 C.ar 1 UNK 0.0002 9 C7 -2.1060 0.9690 -0.2290 C.ar 1 UNK 0.0165 10 C8 -1.4280 -0.2400 -0.0780 C.ar 1 UNK 0.0763 11 C9 -2.1430 -1.4170 0.1470 C.ar 1 UNK 0.0583 12 O1 0.4580 -2.5780 0.1810 O.2 1 UNK -0.2774 13 C10 0.8020 -1.4120 -0.0210 C.2 1 UNK 0.2237 14 N -0.0150 -0.2950 -0.1500 N.am 1 UNK -0.1824 15 H 1.8690 -1.1640 -0.1220 H 1 UNK 0.1273 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 4 1 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 14 1 12 10 11 ar 13 12 13 2 14 13 14 am 15 13 15 1 @MOLECULE FDBF03694_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0850 -0.8120 0.7030 O.3 1 UNK -0.4500 2 C 1.8760 -0.4210 1.2140 C.2 1 UNK 0.3424 3 O1 0.8960 -1.1740 1.3160 O.2 1 UNK -0.2448 4 C1 3.1980 -2.1710 0.2680 C.3 1 UNK 0.1839 5 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.2223 6 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.1069 7 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1009 8 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2225 9 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.1989 10 C5 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0207 11 C6 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0019 12 C7 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0081 13 C8 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0948 14 H 4.2090 -2.3640 -0.1210 H 1 UNK 0.0812 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 2 13 1 5 4 14 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 6 13 ar 10 7 8 ar 11 7 10 ar 12 8 9 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03694_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0850 -0.8120 0.7030 O.3 1 UNK -0.4413 2 C 1.8760 -0.4210 1.2140 C.2 1 UNK 0.3429 3 O1 0.8960 -1.1740 1.3160 O.2 1 UNK -0.2448 4 C1 3.1980 -2.1710 0.2680 C.3 1 UNK 0.2560 5 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.2330 6 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.1061 7 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1001 8 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2333 9 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.1174 10 C5 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0207 11 C6 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0019 12 C7 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0081 13 C8 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0947 14 H 0.6080 3.6480 -1.9110 H 1 UNK 0.1047 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 2 13 1 5 5 9 ar 6 5 6 ar 7 6 7 ar 8 6 13 ar 9 7 8 ar 10 7 10 ar 11 8 9 ar 12 9 14 1 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03694_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0850 -0.8120 0.7030 O.3 1 UNK -0.4413 2 C 1.8760 -0.4210 1.2140 C.2 1 UNK 0.3428 3 O1 0.8960 -1.1740 1.3160 O.2 1 UNK -0.2448 4 C1 3.1980 -2.1710 0.2680 C.3 1 UNK 0.2560 5 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3348 6 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0819 7 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0987 8 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2241 9 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.1750 10 C5 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0206 11 C6 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0019 12 C7 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0080 13 C8 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0927 14 H 1.0120 1.1690 -1.2190 H 1 UNK 0.1675 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 2 13 1 5 5 14 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 6 13 ar 10 7 8 ar 11 7 10 ar 12 8 9 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03696_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3470 5.1010 -2.3940 C.3 1 UNK 0.2087 2 C1 -0.0880 5.2590 -3.8350 C.3 1 UNK 0.0513 3 O 0.5410 3.7100 -2.1150 O.3 1 UNK -0.4480 4 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3073 5 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0779 6 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1015 7 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1944 8 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.2973 9 C5 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0207 10 C6 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0016 11 C7 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0016 12 C8 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0186 13 H 1.0120 1.1690 -1.2190 H 1 UNK 0.1704 @BOND 1 1 2 1 2 1 3 1 3 3 8 1 4 4 13 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 5 12 ar 9 6 7 ar 10 6 9 ar 11 7 8 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03696_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3470 5.1010 -2.3940 C.3 1 UNK 0.2088 2 C1 -0.0880 5.2590 -3.8350 C.3 1 UNK 0.0513 3 O 0.5410 3.7100 -2.1150 O.3 1 UNK -0.4467 4 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.1934 5 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0959 6 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1030 7 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1928 8 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.3199 9 C5 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0208 10 C6 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0010 11 C7 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0068 12 C8 1.8890 0.9730 1.6170 C.ar 1 UNK -0.0257 13 H 1.8790 -0.0840 1.3120 H 1 UNK 0.0646 @BOND 1 1 2 1 2 1 3 1 3 3 8 1 4 4 8 ar 5 4 5 ar 6 5 6 ar 7 5 12 ar 8 6 7 ar 9 6 9 ar 10 7 8 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 1 @MOLECULE FDBF03697_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4340 0.3590 -1.3520 C.ar 1 UNK 0.0004 2 C1 -0.6490 -1.0160 -1.2540 C.ar 1 UNK -0.0030 3 C2 -1.9500 -1.5140 -1.1840 C.ar 1 UNK -0.0086 4 C3 -3.0350 -0.6390 -1.2140 C.ar 1 UNK -0.0451 5 C4 -2.8200 0.7360 -1.3120 C.ar 1 UNK -0.0086 6 C5 -1.5190 1.2350 -1.3810 C.ar 1 UNK -0.0030 7 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3048 8 C6 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0792 9 C7 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0988 10 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2239 11 C8 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.1788 12 C9 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0206 13 C10 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0016 14 C11 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0016 15 C12 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0188 16 C13 0.9700 0.8970 -1.4270 C.3 1 UNK 0.1343 17 H -4.0610 -1.0320 -1.1600 H 1 UNK 0.0630 @BOND 1 1 16 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 17 1 8 5 6 ar 9 7 16 1 10 7 11 ar 11 7 8 ar 12 8 9 ar 13 8 15 ar 14 9 10 ar 15 9 12 ar 16 10 11 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar @MOLECULE FDBF03697_H_2 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4340 0.3590 -1.3520 C.ar 1 UNK 0.0004 2 C1 -0.6490 -1.0160 -1.2540 C.ar 1 UNK -0.0024 3 C2 -1.9500 -1.5140 -1.1840 C.ar 1 UNK -0.0003 4 C3 -3.0350 -0.6390 -1.2140 C.ar 1 UNK -0.0000 5 C4 -2.8200 0.7360 -1.3120 C.ar 1 UNK -0.0003 6 C5 -1.5190 1.2350 -1.3810 C.ar 1 UNK -0.0024 7 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3137 8 C6 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0786 9 C7 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0980 10 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2351 11 C8 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.0980 12 C9 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0206 13 C10 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0016 14 C11 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0016 15 C12 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0188 16 C13 0.9700 0.8970 -1.4270 C.3 1 UNK 0.1336 17 H 0.6080 3.6480 -1.9110 H 1 UNK 0.1029 @BOND 1 1 16 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 16 1 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 8 15 ar 13 9 10 ar 14 9 12 ar 15 10 11 ar 16 11 17 1 17 12 13 ar 18 13 14 ar 19 14 15 ar @MOLECULE FDBF03697_H_3 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4340 0.3590 -1.3520 C.ar 1 UNK 0.0004 2 C1 -0.6490 -1.0160 -1.2540 C.ar 1 UNK -0.0024 3 C2 -1.9500 -1.5140 -1.1840 C.ar 1 UNK -0.0003 4 C3 -3.0350 -0.6390 -1.2140 C.ar 1 UNK -0.0000 5 C4 -2.8200 0.7360 -1.3120 C.ar 1 UNK -0.0003 6 C5 -1.5190 1.2350 -1.3810 C.ar 1 UNK -0.0024 7 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3053 8 C6 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0713 9 C7 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0982 10 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2239 11 C8 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.1788 12 C9 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0206 13 C10 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0010 14 C11 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0068 15 C12 1.8890 0.9730 1.6170 C.ar 1 UNK -0.0277 16 C13 0.9700 0.8970 -1.4270 C.3 1 UNK 0.1343 17 H 1.8790 -0.0840 1.3120 H 1 UNK 0.0645 @BOND 1 1 16 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 16 1 9 7 11 ar 10 7 8 ar 11 8 9 ar 12 8 15 ar 13 9 10 ar 14 9 12 ar 15 10 11 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 17 1 @MOLECULE FDBF03697_H_4 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5410 3.7100 -2.1150 O.3 1 UNK -0.4795 2 C -0.4340 0.3590 -1.3520 C.ar 1 UNK 0.0005 3 C1 -0.6490 -1.0160 -1.2540 C.ar 1 UNK -0.0024 4 C2 -1.9500 -1.5140 -1.1840 C.ar 1 UNK -0.0003 5 C3 -3.0350 -0.6390 -1.2140 C.ar 1 UNK -0.0000 6 C4 -2.8200 0.7360 -1.3120 C.ar 1 UNK -0.0003 7 C5 -1.5190 1.2350 -1.3810 C.ar 1 UNK -0.0024 8 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.2778 9 C6 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0818 10 C7 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1017 11 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1944 12 C8 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.2977 13 C9 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0207 14 C10 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0016 15 C11 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0016 16 C12 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0189 17 C13 0.9700 0.8970 -1.4270 C.3 1 UNK 0.1372 18 H 0.3920 4.7790 -2.3290 H 1 UNK 0.2953 @BOND 1 1 18 1 2 1 12 1 3 2 17 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 17 1 11 8 12 ar 12 8 9 ar 13 9 10 ar 14 9 16 ar 15 10 11 ar 16 10 13 ar 17 11 12 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar @MOLECULE FDBF03698_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0850 -0.8120 0.7030 O.3 1 UNK -0.4500 2 C 1.8760 -0.4210 1.2140 C.2 1 UNK 0.3424 3 O1 0.8960 -1.1740 1.3160 O.2 1 UNK -0.2449 4 C1 3.1980 -2.1710 0.2680 C.3 1 UNK 0.1839 5 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3069 6 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0852 7 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0990 8 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2239 9 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.1786 10 C5 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0206 11 C6 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0019 12 C7 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0080 13 C8 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0929 14 C9 0.9700 0.8970 -1.4270 C.3 1 UNK 0.1320 15 H 4.2090 -2.3640 -0.1210 H 1 UNK 0.0812 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 2 13 1 5 4 15 1 6 5 14 1 7 5 9 ar 8 5 6 ar 9 6 7 ar 10 6 13 ar 11 7 8 ar 12 7 10 ar 13 8 9 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF03698_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0850 -0.8120 0.7030 O.3 1 UNK -0.4413 2 C 1.8760 -0.4210 1.2140 C.2 1 UNK 0.3428 3 O1 0.8960 -1.1740 1.3160 O.2 1 UNK -0.2448 4 C1 3.1980 -2.1710 0.2680 C.3 1 UNK 0.2560 5 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3158 6 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0847 7 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0982 8 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2351 9 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.0978 10 C5 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0206 11 C6 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0019 12 C7 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0080 13 C8 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0929 14 C9 0.9700 0.8970 -1.4270 C.3 1 UNK 0.1313 15 H 0.6080 3.6480 -1.9110 H 1 UNK 0.1029 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 2 13 1 5 5 14 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 6 13 ar 10 7 8 ar 11 7 10 ar 12 8 9 ar 13 9 15 1 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF03698_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0850 -0.8120 0.7030 O.3 1 UNK -0.4413 2 C 1.8760 -0.4210 1.2140 C.2 1 UNK 0.3428 3 O1 0.8960 -1.1740 1.3160 O.2 1 UNK -0.2448 4 C1 3.1980 -2.1710 0.2680 C.3 1 UNK 0.2560 5 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.3132 6 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0849 7 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.0990 8 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.2239 9 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.1782 10 C5 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0206 11 C6 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0019 12 C7 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0080 13 C8 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0929 14 C9 0.9700 0.8970 -1.4270 C.3 1 UNK 0.0820 15 H -0.0560 0.5040 -1.3720 H 1 UNK 0.0571 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 2 13 1 5 5 14 1 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 6 13 ar 10 7 8 ar 11 7 10 ar 12 8 9 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF03699_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3470 5.1010 -2.3940 C.3 1 UNK 0.2088 2 C1 -0.0880 5.2590 -3.8350 C.3 1 UNK 0.0513 3 O 0.5410 3.7100 -2.1150 O.3 1 UNK -0.4478 4 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.2804 5 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0738 6 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1011 7 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1942 8 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.3007 9 C5 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0207 10 C6 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0010 11 C7 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0068 12 C8 1.8890 0.9730 1.6170 C.ar 1 UNK -0.0276 13 C9 0.9700 0.8970 -1.4270 C.3 1 UNK 0.1350 14 H 1.8790 -0.0840 1.3120 H 1 UNK 0.0645 @BOND 1 1 2 1 2 1 3 1 3 3 8 1 4 4 13 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 5 12 ar 9 6 7 ar 10 6 9 ar 11 7 8 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 14 1 @MOLECULE FDBF03699_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3470 5.1010 -2.3940 C.3 1 UNK 0.2088 2 C1 -0.0880 5.2590 -3.8350 C.3 1 UNK 0.0513 3 O 0.5410 3.7100 -2.1150 O.3 1 UNK -0.4478 4 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.2861 5 C2 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0811 6 C3 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1017 7 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1942 8 C4 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.3004 9 C5 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0207 10 C6 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0016 11 C7 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0016 12 C8 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0188 13 C9 0.9700 0.8970 -1.4270 C.3 1 UNK 0.0850 14 H -0.0560 0.5040 -1.3720 H 1 UNK 0.0572 @BOND 1 1 2 1 2 1 3 1 3 3 8 1 4 4 13 1 5 4 8 ar 6 4 5 ar 7 5 6 ar 8 5 12 ar 9 6 7 ar 10 6 9 ar 11 7 8 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF03700_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5410 3.7100 -2.1150 O.2 1 UNK -0.2444 2 C -0.4340 0.3590 -1.3520 C.ar 1 UNK 0.0005 3 C1 -0.6490 -1.0160 -1.2540 C.ar 1 UNK -0.0030 4 C2 -1.9500 -1.5140 -1.1840 C.ar 1 UNK -0.0086 5 C3 -3.0350 -0.6390 -1.2140 C.ar 1 UNK -0.0451 6 C4 -2.8200 0.7360 -1.3120 C.ar 1 UNK -0.0086 7 C5 -1.5190 1.2350 -1.3810 C.ar 1 UNK -0.0030 8 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.2743 9 C6 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0819 10 C7 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1018 11 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1908 12 C8 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.3504 13 C9 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0207 14 C10 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0016 15 C11 2.2580 1.3270 2.9190 C.ar 1 UNK 0.0016 16 C12 1.8890 0.9730 1.6170 C.ar 1 UNK 0.0189 17 C13 0.9700 0.8970 -1.4270 C.3 1 UNK 0.1373 18 H -4.0610 -1.0320 -1.1600 H 1 UNK 0.0630 @BOND 1 1 12 2 2 2 17 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 18 1 9 6 7 ar 10 8 17 1 11 8 12 ar 12 8 9 ar 13 9 10 ar 14 9 16 ar 15 10 11 ar 16 10 13 ar 17 11 12 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar @MOLECULE FDBF03700_H_2 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5410 3.7100 -2.1150 O.2 1 UNK -0.2444 2 C -0.4340 0.3590 -1.3520 C.ar 1 UNK 0.0005 3 C1 -0.6490 -1.0160 -1.2540 C.ar 1 UNK -0.0024 4 C2 -1.9500 -1.5140 -1.1840 C.ar 1 UNK -0.0003 5 C3 -3.0350 -0.6390 -1.2140 C.ar 1 UNK -0.0000 6 C4 -2.8200 0.7360 -1.3120 C.ar 1 UNK -0.0003 7 C5 -1.5190 1.2350 -1.3810 C.ar 1 UNK -0.0024 8 N 1.1460 2.0360 -0.5550 N.ar 1 UNK -0.2749 9 C6 1.5460 2.0160 0.7560 C.ar 1 UNK 0.0742 10 C7 1.5580 3.3550 1.1350 C.ar 1 UNK 0.1012 11 N1 1.1770 4.1630 0.0880 N.ar 1 UNK -0.1908 12 C8 0.9370 3.3400 -0.9080 C.ar 1 UNK 0.3504 13 C9 1.9310 3.6930 2.4470 C.ar 1 UNK 0.0207 14 C10 2.2790 2.6620 3.3290 C.ar 1 UNK 0.0010 15 C11 2.2580 1.3270 2.9190 C.ar 1 UNK -0.0068 16 C12 1.8890 0.9730 1.6170 C.ar 1 UNK -0.0276 17 C13 0.9700 0.8970 -1.4270 C.3 1 UNK 0.1373 18 H 1.8790 -0.0840 1.3120 H 1 UNK 0.0645 @BOND 1 1 12 2 2 2 17 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 17 1 10 8 12 ar 11 8 9 ar 12 9 10 ar 13 9 16 ar 14 10 11 ar 15 10 13 ar 16 11 12 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 18 1 @MOLECULE FDBF03702_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6290 -1.9530 0.4790 O.2 1 UNK -0.3990 2 C 4.5640 -2.4310 -0.2570 C.ar 1 UNK 0.1378 3 C1 4.9700 -3.0590 -1.3410 C.ar 1 UNK 0.1562 4 O1 6.3470 -3.0630 -1.4360 O.2 1 UNK -0.3953 5 C2 6.7020 -2.3690 -0.2910 C.ar 1 UNK 0.5204 6 O2 7.8670 -2.1430 0.0150 O.2 1 UNK -0.2021 7 C3 4.2090 -3.7290 -2.4220 C.3 1 UNK 0.0754 8 H 3.5530 -2.2390 0.1310 H 1 UNK 0.1067 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 7 1 6 3 4 ar 7 4 5 ar 8 5 6 2 @MOLECULE FDBF03704_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -10.4150 -0.0520 -2.1230 N.3 1 UNK -0.2694 2 C -11.6230 0.7240 -1.8060 C.3 1 UNK 0.0897 3 C1 -10.0440 0.2840 -3.5070 C.3 1 UNK 0.0897 4 C2 -9.3250 0.2390 -1.1700 C.3 1 UNK 0.0849 5 C3 -9.5760 -0.4390 0.1990 C.3 1 UNK 0.1293 6 O -8.4960 -0.1840 1.1080 O.3 1 UNK -0.3615 7 C4 -7.2740 -0.7520 0.6230 C.3 1 UNK 0.0937 8 C5 -6.8650 -0.0580 -0.6920 C.3 1 UNK 0.0267 9 C6 -7.9810 -0.2790 -1.7280 C.3 1 UNK 0.0206 10 C7 -10.8680 0.0870 0.8520 C.3 1 UNK 0.0335 11 H -6.4900 -0.6210 1.3840 H 1 UNK 0.0628 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 4 9 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 1 @MOLECULE FDBF03705_H_10 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3910 -1.2330 -0.1200 C.3 1 UNK 0.0264 2 C1 2.9190 -1.3500 -0.2020 C.3 1 UNK 0.0022 3 C2 3.3480 -2.5660 -1.0200 C.3 1 UNK 0.0001 4 C3 2.7230 -3.8520 -0.4870 C.3 1 UNK 0.0000 5 C4 1.2040 -3.7430 -0.4000 C.3 1 UNK 0.0001 6 C5 0.7710 -2.5290 0.4190 C.3 1 UNK 0.0022 7 O 1.5830 -0.2760 2.0400 O.3 1 UNK -0.2277 8 C6 0.9870 -0.0410 0.7470 C.3 1 UNK 0.1306 9 H -0.1020 -0.0110 0.9000 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF03705_H_11 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3910 -1.2330 -0.1200 C.3 1 UNK 0.0301 2 C1 2.9190 -1.3500 -0.2020 C.3 1 UNK 0.0025 3 C2 3.3480 -2.5660 -1.0200 C.3 1 UNK 0.0001 4 C3 2.7230 -3.8520 -0.4870 C.3 1 UNK 0.0000 5 C4 1.2040 -3.7430 -0.4000 C.3 1 UNK 0.0001 6 C5 0.7710 -2.5290 0.4190 C.3 1 UNK 0.0025 7 C6 -0.5520 0.0010 0.9630 C.3 1 UNK 0.0066 8 O 1.5830 -0.2760 2.0400 O.3 1 UNK -0.2235 9 C7 0.9870 -0.0410 0.7470 C.3 1 UNK 0.1477 10 H -1.1350 0.2980 0.0780 H 1 UNK 0.0338 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 10 1 9 7 9 1 10 8 9 1 @MOLECULE FDBF03705_H_12 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3910 -1.2330 -0.1200 C.3 1 UNK 0.0244 2 C1 2.9190 -1.3500 -0.2020 C.3 1 UNK 0.0021 3 C2 3.3480 -2.5660 -1.0200 C.3 1 UNK 0.0001 4 C3 2.7230 -3.8520 -0.4870 C.3 1 UNK 0.0000 5 C4 1.2040 -3.7430 -0.4000 C.3 1 UNK 0.0001 6 C5 0.7710 -2.5290 0.4190 C.3 1 UNK 0.0021 7 C6 -0.5520 0.0010 0.9630 C.3 1 UNK 0.0286 8 O 1.5830 -0.2760 2.0400 O.3 1 UNK -0.2299 9 C7 0.9870 -0.0410 0.7470 C.3 1 UNK 0.1086 10 H 1.3680 0.9340 0.4110 H 1 UNK 0.0640 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 9 1 9 8 9 1 10 9 10 1 @MOLECULE FDBF03705_H_13 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3630 0.4140 -0.2690 C.3 1 UNK -0.0238 2 C1 1.3910 -1.2330 -0.1200 C.3 1 UNK 0.0304 3 C2 2.9190 -1.3500 -0.2020 C.3 1 UNK 0.0025 4 C3 3.3480 -2.5660 -1.0200 C.3 1 UNK 0.0001 5 C4 2.7230 -3.8520 -0.4870 C.3 1 UNK 0.0000 6 C5 1.2040 -3.7430 -0.4000 C.3 1 UNK 0.0001 7 C6 0.7710 -2.5290 0.4190 C.3 1 UNK 0.0025 8 C7 -0.5520 0.0010 0.9630 C.3 1 UNK 0.0284 9 O 1.5830 -0.2760 2.0400 O.3 1 UNK -0.2232 10 C8 0.9870 -0.0410 0.7470 C.3 1 UNK 0.1516 11 H -2.4370 0.4140 -0.0310 H 1 UNK 0.0313 @BOND 1 1 11 1 2 1 8 1 3 2 3 1 4 2 7 1 5 2 10 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 10 1 11 9 10 1 @MOLECULE FDBF03705_H_14 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1220 1.2370 0.0990 C.3 1 UNK 0.0244 2 C1 2.6490 1.3640 0.1850 C.3 1 UNK 0.0021 3 C2 3.0680 2.5940 0.9880 C.3 1 UNK 0.0001 4 C3 2.4380 3.8680 0.4350 C.3 1 UNK 0.0000 5 C4 0.9200 3.7500 0.3450 C.3 1 UNK 0.0001 6 C5 0.4970 2.5220 -0.4590 C.3 1 UNK 0.0021 7 C6 -0.8110 -0.0220 -0.9730 C.3 1 UNK 0.0264 8 O 1.3270 0.2520 -2.0470 O.3 1 UNK -0.2299 9 C7 0.7280 0.0320 -0.7520 C.3 1 UNK 0.1085 10 C8 -1.6230 -0.4230 0.2620 C.3 1 UNK 0.0023 11 H 1.1130 -0.9370 -0.4020 H 1 UNK 0.0640 @BOND 1 1 9 1 2 1 6 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 9 1 9 7 10 1 10 8 9 1 11 9 11 1 @MOLECULE FDBF03705_H_15 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4170 2.3660 0.4210 O.3 1 UNK -0.2235 2 C -0.0700 1.1570 -0.1560 C.3 1 UNK 0.1480 3 C1 0.7060 -0.0350 0.4280 C.3 1 UNK 0.0081 4 C2 0.1190 -1.3640 -0.0670 C.3 1 UNK -0.0017 5 C3 -1.3770 -1.4670 0.2200 C.3 1 UNK -0.0002 6 C4 -2.1490 -0.2820 -0.3740 C.3 1 UNK 0.0025 7 C5 -1.5710 1.0450 0.1260 C.3 1 UNK 0.0326 8 C6 -3.6360 -0.3840 -0.0380 C.3 1 UNK 0.0001 9 H 1.7760 0.0240 0.1830 H 1 UNK 0.0340 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF03705_H_16 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.0260 -12.9960 -0.0740 C.3 1 UNK -0.0264 2 C1 13.3220 -11.0110 0.8190 C.3 1 UNK 0.0023 3 C2 14.7060 -10.3380 0.9140 C.3 1 UNK 0.0329 4 C3 15.2660 -10.1020 -0.5020 C.3 1 UNK 0.1520 5 O 16.5520 -9.4830 -0.4060 O.3 1 UNK -0.2232 6 C4 15.3940 -11.4490 -1.2420 C.3 1 UNK 0.0329 7 C5 14.0060 -12.1190 -1.3340 C.3 1 UNK 0.0023 8 C6 13.4240 -12.3600 0.0750 C.3 1 UNK -0.0041 9 H 11.6030 -13.2840 0.8990 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 9 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 6 1 7 4 5 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03705_H_17 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.0260 -12.9960 -0.0740 C.3 1 UNK -0.0000 2 C1 13.3220 -11.0110 0.8190 C.3 1 UNK 0.0026 3 C2 14.7060 -10.3380 0.9140 C.3 1 UNK 0.0326 4 C3 15.2660 -10.1020 -0.5020 C.3 1 UNK 0.1480 5 O 16.5520 -9.4830 -0.4060 O.3 1 UNK -0.2235 6 C4 15.3940 -11.4490 -1.2420 C.3 1 UNK 0.0081 7 C5 14.0060 -12.1190 -1.3340 C.3 1 UNK -0.0017 8 C6 13.4240 -12.3600 0.0750 C.3 1 UNK -0.0001 9 H 15.8040 -11.2740 -2.2470 H 1 UNK 0.0340 @BOND 1 1 8 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 1 7 6 9 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03705_H_18 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.0260 -12.9960 -0.0740 C.3 1 UNK -0.0042 2 C1 11.4330 -13.4000 1.2920 C.3 1 UNK -0.0225 3 C2 10.9400 -12.1650 2.0720 C.3 1 UNK -0.0045 4 C3 13.3220 -11.0110 0.8190 C.3 1 UNK 0.0026 5 C4 14.7060 -10.3380 0.9140 C.3 1 UNK 0.0329 6 C5 15.2660 -10.1020 -0.5020 C.3 1 UNK 0.1520 7 O 16.5520 -9.4830 -0.4060 O.3 1 UNK -0.2232 8 C6 15.3940 -11.4490 -1.2420 C.3 1 UNK 0.0329 9 C7 14.0060 -12.1190 -1.3340 C.3 1 UNK 0.0026 10 C8 13.4240 -12.3600 0.0750 C.3 1 UNK -0.0001 11 H 10.6640 -14.1780 1.1740 H 1 UNK 0.0316 @BOND 1 1 10 1 2 1 2 1 3 2 11 1 4 2 3 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF03705_H_19 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.0260 -12.9960 -0.0740 C.3 1 UNK -0.0000 2 C1 11.4330 -13.4000 1.2920 C.3 1 UNK -0.0000 3 C2 10.9400 -12.1650 2.0720 C.3 1 UNK -0.0000 4 C3 13.3220 -11.0110 0.8190 C.3 1 UNK 0.0026 5 C4 14.7060 -10.3380 0.9140 C.3 1 UNK 0.0326 6 C5 15.2660 -10.1020 -0.5020 C.3 1 UNK 0.1480 7 O 16.5520 -9.4830 -0.4060 O.3 1 UNK -0.2235 8 C6 15.3940 -11.4490 -1.2420 C.3 1 UNK 0.0081 9 C7 14.0060 -12.1190 -1.3340 C.3 1 UNK -0.0017 10 C8 13.4240 -12.3600 0.0750 C.3 1 UNK -0.0001 11 H 15.8040 -11.2740 -2.2470 H 1 UNK 0.0340 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 4 10 1 5 4 5 1 6 5 6 1 7 6 8 1 8 6 7 1 9 8 11 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF03705_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2420 1.4060 1.6780 O.3 1 UNK -0.2299 2 C -0.6980 1.0760 0.3900 C.3 1 UNK 0.1085 3 C1 -1.5980 -0.0490 -0.2110 C.3 1 UNK 0.0244 4 C2 -3.0390 0.4490 -0.4410 C.3 1 UNK 0.0021 5 C3 -3.0800 1.7120 -1.2950 C.3 1 UNK 0.0001 6 C4 -2.2240 2.8210 -0.6990 C.3 1 UNK 0.0022 7 C5 -0.7840 2.3540 -0.4810 C.3 1 UNK 0.0264 8 C6 -1.6470 -1.3080 0.6670 C.3 1 UNK 0.0022 9 H 0.3500 0.7570 0.4850 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF03705_H_20 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0001 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0017 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0081 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1480 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0326 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0026 7 C6 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0000 8 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.2235 9 H 10.1490 -12.2780 1.0050 H 1 UNK 0.0340 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 2 3 1 5 3 4 1 6 3 9 1 7 4 5 1 8 4 8 1 9 5 6 1 @MOLECULE FDBF03705_H_21 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0002 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0025 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0292 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1105 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0292 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 7 C6 6.0750 -12.0210 0.0730 C.3 1 UNK 0.0000 8 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3845 9 H 11.2730 -15.0910 -0.9420 H 1 UNK 0.2103 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 8 9 1 @MOLECULE FDBF03705_H_22 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8740 -10.5430 -0.3150 C.3 1 UNK -0.0000 2 C1 5.3690 -10.4480 -1.7690 C.3 1 UNK -0.0000 3 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0001 4 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0017 5 C4 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0081 6 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1480 7 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0326 8 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0026 9 C8 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0000 10 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.2235 11 H 10.1490 -12.2780 1.0050 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 9 1 3 3 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 7 1 10 6 10 1 11 7 8 1 @MOLECULE FDBF03705_H_23 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8740 -10.5430 -0.3150 C.3 1 UNK 0.0000 2 C1 5.3690 -10.4480 -1.7690 C.3 1 UNK 0.0000 3 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0002 4 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0025 5 C4 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0292 6 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1105 7 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0292 8 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 9 C8 6.0750 -12.0210 0.0730 C.3 1 UNK 0.0000 10 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3845 11 H 11.2730 -15.0910 -0.9420 H 1 UNK 0.2103 @BOND 1 1 2 1 2 1 9 1 3 3 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 10 1 10 7 8 1 11 10 11 1 @MOLECULE FDBF03705_H_24 12 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4520 1.7240 2.1910 O.3 1 UNK -0.2257 2 C -3.3010 0.8610 1.0720 C.3 1 UNK 0.1263 3 C1 -1.8740 0.2820 1.0440 C.3 1 UNK 0.0265 4 C2 -1.7060 -0.6440 -0.1780 C.3 1 UNK -0.0167 5 C3 -1.9690 0.1700 -1.4660 C.3 1 UNK -0.0038 6 C4 -3.3950 0.7510 -1.4430 C.3 1 UNK 0.0021 7 C5 -3.5480 1.6640 -0.2160 C.3 1 UNK 0.0304 8 C6 -4.4100 -0.4010 -1.3460 C.3 1 UNK 0.0001 9 C7 -4.1680 -1.2140 -0.0620 C.3 1 UNK 0.0021 10 C8 -2.7390 -1.7890 -0.0870 C.3 1 UNK -0.0038 11 C9 -4.3190 -0.2890 1.1560 C.3 1 UNK 0.0304 12 H -0.6880 -1.0620 -0.1900 H 1 UNK 0.0319 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 2 11 1 5 3 4 1 6 4 5 1 7 4 12 1 8 4 10 1 9 5 6 1 10 6 8 1 11 6 7 1 12 8 9 1 13 9 10 1 14 9 11 1 @MOLECULE FDBF03705_H_25 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2510 -0.5370 1.7200 O.3 1 UNK -0.2235 2 C 0.6750 -0.3210 0.3670 C.3 1 UNK 0.1477 3 C1 0.8240 1.1890 0.1900 C.3 1 UNK 0.0301 4 C2 1.8140 1.7600 1.2140 C.3 1 UNK 0.0025 5 C3 2.0210 3.2610 1.0230 C.3 1 UNK 0.0001 6 C4 2.4480 3.5930 -0.4040 C.3 1 UNK 0.0000 7 C5 1.4700 3.0280 -1.4290 C.3 1 UNK 0.0001 8 C6 1.2620 1.5270 -1.2420 C.3 1 UNK 0.0025 9 C7 -0.3930 -0.9260 -0.5730 C.3 1 UNK 0.0066 10 H -1.3770 -0.4440 -0.4770 H 1 UNK 0.0338 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF03705_H_26 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3845 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0024 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0292 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1105 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0292 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.0025 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.0002 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0001 9 H 2.1440 2.8860 -0.1440 H 1 UNK 0.2103 @BOND 1 1 4 1 2 1 9 1 3 2 3 1 4 2 8 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF03705_H_27 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.2235 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0025 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0326 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1480 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0081 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK -0.0017 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK -0.0002 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0001 9 H 5.6400 4.1490 -0.1160 H 1 UNK 0.0340 @BOND 1 1 4 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 9 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF03705_H_28 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.2232 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0022 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0329 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1517 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0287 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK -0.0199 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK -0.0041 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0001 9 H 5.4080 6.5330 1.0280 H 1 UNK 0.0316 @BOND 1 1 4 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 9 1 @MOLECULE FDBF03705_H_29 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.2232 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0014 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0326 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1520 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0326 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK -0.0016 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK -0.0223 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0002 9 H 3.1520 7.2760 1.5600 H 1 UNK 0.0316 @BOND 1 1 4 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 9 1 @MOLECULE FDBF03705_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2420 1.4060 1.6780 O.3 1 UNK -0.2232 2 C -0.6980 1.0760 0.3900 C.3 1 UNK 0.1516 3 C1 -1.5980 -0.0490 -0.2110 C.3 1 UNK 0.0262 4 C2 -3.0390 0.4490 -0.4410 C.3 1 UNK 0.0022 5 C3 -3.0800 1.7120 -1.2950 C.3 1 UNK 0.0002 6 C4 -2.2240 2.8210 -0.6990 C.3 1 UNK 0.0026 7 C5 -0.7840 2.3540 -0.4810 C.3 1 UNK 0.0329 8 C6 -1.6470 -1.3080 0.6670 C.3 1 UNK -0.0239 9 H -2.2150 -2.1060 0.1690 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF03705_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2277 2 C 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1307 3 C1 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0023 4 C2 1.1090 -3.2400 0.0420 C.3 1 UNK 0.0001 5 C3 0.2800 -4.0560 1.0530 C.3 1 UNK 0.0000 6 C4 0.3800 -5.5570 0.7130 C.3 1 UNK 0.0000 7 C5 1.8540 -6.0080 0.7650 C.3 1 UNK 0.0000 8 C6 2.6920 -5.1830 -0.2320 C.3 1 UNK 0.0000 9 C7 2.5840 -3.6850 0.1130 C.3 1 UNK 0.0000 10 C8 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0285 11 H 0.0950 0.7680 -0.4510 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 10 1 3 2 11 1 4 3 10 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF03705_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2208 2 C 1.1760 0.6040 -0.5700 C.3 1 UNK 0.1778 3 C1 0.9900 -1.7400 0.3720 C.3 1 UNK -0.0016 4 C2 1.1090 -3.2400 0.0420 C.3 1 UNK -0.0002 5 C3 0.2800 -4.0560 1.0530 C.3 1 UNK -0.0000 6 C4 0.3800 -5.5570 0.7130 C.3 1 UNK -0.0000 7 C5 1.8540 -6.0080 0.7650 C.3 1 UNK -0.0000 8 C6 2.6920 -5.1830 -0.2320 C.3 1 UNK -0.0000 9 C7 2.5840 -3.6850 0.1130 C.3 1 UNK -0.0000 10 C8 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0107 11 H 2.5380 -1.0510 -1.0260 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 10 1 3 3 10 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 10 11 1 @MOLECULE FDBF03705_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6580 1.3110 -0.2430 C.3 1 UNK 0.0264 2 C1 0.9630 2.5430 0.3510 C.3 1 UNK 0.0022 3 C2 1.0720 3.7530 -0.5730 C.3 1 UNK 0.0001 4 C3 2.5230 4.0580 -0.9320 C.3 1 UNK 0.0000 5 C4 3.2230 2.8380 -1.5220 C.3 1 UNK 0.0001 6 C5 3.1170 1.6260 -0.6000 C.3 1 UNK 0.0022 7 O 2.2980 0.5150 1.9020 O.3 1 UNK -0.2277 8 C6 1.5810 0.1300 0.7220 C.3 1 UNK 0.1306 9 H 2.0280 -0.8150 0.3780 H 1 UNK 0.0661 @BOND 1 1 6 1 2 1 2 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF03705_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6580 1.3110 -0.2430 C.3 1 UNK 0.0264 2 C1 0.9630 2.5430 0.3510 C.3 1 UNK 0.0022 3 C2 1.0720 3.7530 -0.5730 C.3 1 UNK 0.0001 4 C3 2.5230 4.0580 -0.9320 C.3 1 UNK 0.0000 5 C4 3.2230 2.8380 -1.5220 C.3 1 UNK 0.0001 6 C5 3.1170 1.6260 -0.6000 C.3 1 UNK 0.0022 7 O 2.2980 0.5150 1.9020 O.3 1 UNK -0.2277 8 C6 1.5810 0.1300 0.7220 C.3 1 UNK 0.1306 9 H 0.5330 -0.0210 1.0200 H 1 UNK 0.0661 @BOND 1 1 6 1 2 1 2 1 3 1 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 9 1 @MOLECULE FDBF03705_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7730 -0.6900 0.2950 C.3 1 UNK 0.0042 2 O -1.3930 0.8060 -1.4660 O.3 1 UNK -0.2260 3 C1 -1.7710 0.3790 -0.1540 C.3 1 UNK 0.1227 4 C2 -1.7060 1.5990 0.7780 C.3 1 UNK 0.0301 5 C3 -2.7530 2.6570 0.4240 C.3 1 UNK 0.0025 6 C4 -4.1580 2.0660 0.3820 C.3 1 UNK 0.0002 7 C5 -4.2370 0.8680 -0.5590 C.3 1 UNK 0.0025 8 C6 -3.1960 -0.1960 -0.2060 C.3 1 UNK 0.0301 9 H -0.8390 -1.6150 -0.2970 H 1 UNK 0.0337 @BOND 1 1 9 1 2 1 3 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03705_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8660 -1.9880 -0.5360 C.3 1 UNK -0.0239 2 C1 -0.7730 -0.6900 0.2950 C.3 1 UNK 0.0259 3 O -1.3930 0.8060 -1.4660 O.3 1 UNK -0.2257 4 C2 -1.7710 0.3790 -0.1540 C.3 1 UNK 0.1263 5 C3 -1.7060 1.5990 0.7780 C.3 1 UNK 0.0304 6 C4 -2.7530 2.6570 0.4240 C.3 1 UNK 0.0025 7 C5 -4.1580 2.0660 0.3820 C.3 1 UNK 0.0002 8 C6 -4.2370 0.8680 -0.5590 C.3 1 UNK 0.0025 9 C7 -3.1960 -0.1960 -0.2060 C.3 1 UNK 0.0304 10 H -0.1780 -2.7640 -0.1700 H 1 UNK 0.0313 @BOND 1 1 10 1 2 1 2 1 3 2 4 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF03705_H_9 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8660 -1.9880 -0.5360 C.3 1 UNK -0.0020 2 C1 -0.7730 -0.6900 0.2950 C.3 1 UNK 0.0057 3 O -1.3930 0.8060 -1.4660 O.3 1 UNK -0.2260 4 C2 -1.7710 0.3790 -0.1540 C.3 1 UNK 0.1230 5 C3 -1.7060 1.5990 0.7780 C.3 1 UNK 0.0301 6 C4 -2.7530 2.6570 0.4240 C.3 1 UNK 0.0025 7 C5 -4.1580 2.0660 0.3820 C.3 1 UNK 0.0002 8 C6 -4.2370 0.8680 -0.5590 C.3 1 UNK 0.0025 9 C7 -3.1960 -0.1960 -0.2060 C.3 1 UNK 0.0301 10 H 0.2550 -0.2970 0.2780 H 1 UNK 0.0340 @BOND 1 1 2 1 2 2 4 1 3 2 10 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF03707_H_10 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1740 2 C1 5.8740 -10.5430 -0.3150 C.3 1 UNK -0.0000 3 C2 5.3690 -10.4480 -1.7690 C.3 1 UNK -0.0000 4 C3 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0002 5 C4 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0018 6 C5 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0049 7 C6 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1114 8 C7 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0292 9 C8 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 10 C9 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0000 11 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3539 12 H 10.1490 -12.2780 1.0050 H 1 UNK 0.0339 @BOND 1 1 11 1 2 2 3 1 3 2 10 1 4 4 9 1 5 4 5 1 6 4 10 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 1 11 7 11 1 12 8 9 1 @MOLECULE FDBF03707_H_11 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3539 2 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1740 3 C1 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0002 4 C2 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0018 5 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0049 6 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1114 7 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0292 8 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.0025 9 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0000 10 H 3.1500 3.6310 -0.0300 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 6 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03707_H_12 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3539 2 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1740 3 C1 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0002 4 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0025 5 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0292 6 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1114 7 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0049 8 C6 3.1960 6.3650 0.9440 C.3 1 UNK -0.0018 9 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0000 10 H 5.4080 6.5330 1.0280 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 6 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 10 1 @MOLECULE FDBF03707_H_13 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3536 2 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1740 3 C1 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0038 4 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0022 5 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0295 6 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1150 7 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0253 8 C6 3.1960 6.3650 0.9440 C.3 1 UNK -0.0200 9 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0003 10 H 3.1520 7.2760 1.5600 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 6 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 1 @MOLECULE FDBF03707_H_14 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0021 2 C1 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0041 3 C2 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0200 4 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0253 5 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.1150 6 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.0295 7 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0001 8 O 5.6470 6.7660 1.0630 O.3 1 UNK -0.3536 9 C7 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1740 10 H 3.1500 3.6310 -0.0300 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 3 10 1 7 4 5 1 8 5 6 1 9 5 8 1 10 8 9 1 @MOLECULE FDBF03707_H_15 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0016 2 C1 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0001 3 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0025 4 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0292 5 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.1114 6 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.0049 7 C6 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0002 8 O 5.6470 6.7660 1.0630 O.3 1 UNK -0.3539 9 C7 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1740 10 H 3.1520 7.2760 1.5600 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 8 1 9 6 10 1 10 8 9 1 @MOLECULE FDBF03707_H_16 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0269 2 C1 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0018 3 C2 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0223 4 C3 4.8800 4.9100 -0.3470 C.3 1 UNK -0.0017 5 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.0292 6 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.1152 7 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0025 8 O 3.1380 7.5510 1.7470 O.3 1 UNK -0.3536 9 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.1740 10 H 3.1500 3.6310 -0.0300 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 3 10 1 7 4 5 1 8 5 6 1 9 6 8 1 10 8 9 1 @MOLECULE FDBF03707_H_17 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0272 2 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0021 3 C2 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0041 4 C3 4.8800 4.9100 -0.3470 C.3 1 UNK -0.0200 5 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.0253 6 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.1149 7 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0025 8 O 3.1380 7.5510 1.7470 O.3 1 UNK -0.3536 9 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.1740 10 H 5.6400 4.1490 -0.1160 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 8 1 10 8 9 1 @MOLECULE FDBF03707_H_18 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0269 2 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0024 3 C2 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0002 4 C3 4.8800 4.9100 -0.3470 C.3 1 UNK -0.0018 5 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.0049 6 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.1113 7 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0025 8 O 3.1380 7.5510 1.7470 O.3 1 UNK -0.3539 9 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.1740 10 H 5.4080 6.5330 1.0280 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 8 1 10 8 9 1 @MOLECULE FDBF03707_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0024 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0292 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1114 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0049 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0018 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0002 7 C6 6.0750 -12.0210 0.0730 C.3 1 UNK 0.0001 8 O 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3539 9 C7 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1740 10 H 10.6220 -14.1190 -0.4790 H 1 UNK 0.0339 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 10 1 9 5 6 1 10 8 9 1 @MOLECULE FDBF03707_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0018 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0292 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1153 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0296 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0025 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0002 7 C6 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0263 8 O 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3536 9 C7 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1740 10 H 5.9310 -10.9660 -0.2040 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 7 10 1 10 8 9 1 @MOLECULE FDBF03707_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8740 -10.5430 -0.3150 C.3 1 UNK -0.0225 2 C1 5.3690 -10.4480 -1.7690 C.3 1 UNK -0.0045 3 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0021 4 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0295 5 C4 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1153 6 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0296 7 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0025 8 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0002 9 C8 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0041 10 O 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3536 11 C9 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1740 12 H 5.1470 -10.0860 0.3740 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 9 1 3 1 12 1 4 3 8 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 7 1 11 7 8 1 12 10 11 1 @MOLECULE FDBF03707_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8740 -10.5430 -0.3150 C.3 1 UNK 0.0000 2 C1 5.3690 -10.4480 -1.7690 C.3 1 UNK 0.0000 3 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0024 4 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0292 5 C4 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1114 6 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.0049 7 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK -0.0018 8 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK -0.0002 9 C8 6.0750 -12.0210 0.0730 C.3 1 UNK 0.0001 10 O 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3539 11 C9 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1740 12 H 10.6220 -14.1190 -0.4790 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 9 1 3 3 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 6 12 1 11 7 8 1 12 10 11 1 @MOLECULE FDBF03707_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1167 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0002 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0025 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0295 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1148 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0295 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 8 C7 6.0750 -12.0210 0.0730 C.3 1 UNK 0.0000 9 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3607 10 H 11.6710 -15.9780 -0.1450 H 1 UNK 0.0650 @BOND 1 1 9 1 2 1 10 1 3 2 7 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 9 1 10 6 7 1 @MOLECULE FDBF03707_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1740 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0002 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK -0.0018 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0049 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1114 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0292 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 8 C7 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0000 9 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3539 10 H 10.1490 -12.2780 1.0050 H 1 UNK 0.0339 @BOND 1 1 9 1 2 2 7 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 6 1 9 5 9 1 10 6 7 1 @MOLECULE FDBF03707_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1740 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0041 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0022 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0295 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1153 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0295 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0022 8 C7 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0264 9 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3536 10 H 5.9310 -10.9660 -0.2040 H 1 UNK 0.0313 @BOND 1 1 9 1 2 2 7 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 7 1 10 8 10 1 @MOLECULE FDBF03707_H_8 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1167 2 C1 5.8740 -10.5430 -0.3150 C.3 1 UNK 0.0000 3 C2 5.3690 -10.4480 -1.7690 C.3 1 UNK 0.0000 4 C3 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0002 5 C4 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0025 6 C5 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0295 7 C6 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1148 8 C7 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0295 9 C8 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 10 C9 6.0750 -12.0210 0.0730 C.3 1 UNK 0.0000 11 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3607 12 H 11.6710 -15.9780 -0.1450 H 1 UNK 0.0650 @BOND 1 1 11 1 2 1 12 1 3 2 3 1 4 2 10 1 5 4 9 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 11 1 12 8 9 1 @MOLECULE FDBF03707_H_9 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1740 2 C1 5.8740 -10.5430 -0.3150 C.3 1 UNK -0.0225 3 C2 5.3690 -10.4480 -1.7690 C.3 1 UNK -0.0045 4 C3 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0001 5 C4 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0025 6 C5 9.2660 -12.8160 0.6280 C.3 1 UNK 0.0296 7 C6 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1153 8 C7 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0296 9 C8 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 10 C9 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0042 11 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3536 12 H 5.1470 -10.0860 0.3740 H 1 UNK 0.0316 @BOND 1 1 11 1 2 2 3 1 3 2 10 1 4 2 12 1 5 4 9 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 11 1 12 8 9 1 @MOLECULE FDBF03708_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -10.4150 -0.0520 -2.1230 N.3 1 UNK -0.2694 2 C -11.6230 0.7240 -1.8060 C.3 1 UNK 0.0897 3 C1 -10.0440 0.2840 -3.5070 C.3 1 UNK 0.0897 4 C2 -9.3250 0.2390 -1.1700 C.3 1 UNK 0.0851 5 C3 -9.5760 -0.4390 0.1990 C.3 1 UNK 0.1323 6 O -8.4960 -0.1840 1.1080 O.3 1 UNK -0.3318 7 C4 -7.2740 -0.7520 0.6230 C.3 1 UNK 0.2317 8 C5 -6.8650 -0.0580 -0.6920 C.3 1 UNK 0.0626 9 C6 -7.9810 -0.2790 -1.7280 C.3 1 UNK 0.0236 10 C7 -10.8680 0.0870 0.8520 C.3 1 UNK 0.0336 11 O1 -6.2530 -0.5820 1.6140 O.3 1 UNK -0.3601 12 H -5.3280 -1.0930 1.3110 H 1 UNK 0.2129 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 4 9 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 1 12 11 12 1 @MOLECULE FDBF03709_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.9280 -11.2210 -2.5510 O.3 1 UNK -0.3510 2 C 16.1960 -12.4690 -3.1990 C.3 1 UNK 0.1741 3 C1 12.0260 -12.9960 -0.0740 C.3 1 UNK -0.0263 4 C2 13.3220 -11.0110 0.8190 C.3 1 UNK 0.0025 5 C3 14.7060 -10.3380 0.9140 C.3 1 UNK 0.0354 6 C4 15.2660 -10.1020 -0.5020 C.3 1 UNK 0.1789 7 O1 16.5520 -9.4830 -0.4060 O.3 1 UNK -0.2205 8 C5 15.3940 -11.4490 -1.2420 C.3 1 UNK 0.1455 9 C6 14.0060 -12.1190 -1.3340 C.3 1 UNK 0.0319 10 C7 13.4240 -12.3600 0.0750 C.3 1 UNK -0.0016 11 H 11.6030 -13.2840 0.8990 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 8 1 3 3 10 1 4 3 11 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF03709_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.9280 -11.2210 -2.5510 O.3 1 UNK -0.3510 2 C 16.1960 -12.4690 -3.1990 C.3 1 UNK 0.1741 3 C1 12.0260 -12.9960 -0.0740 C.3 1 UNK -0.0041 4 C2 11.4330 -13.4000 1.2920 C.3 1 UNK -0.0225 5 C3 10.9400 -12.1650 2.0720 C.3 1 UNK -0.0045 6 C4 13.3220 -11.0110 0.8190 C.3 1 UNK 0.0028 7 C5 14.7060 -10.3380 0.9140 C.3 1 UNK 0.0354 8 C6 15.2660 -10.1020 -0.5020 C.3 1 UNK 0.1789 9 O1 16.5520 -9.4830 -0.4060 O.3 1 UNK -0.2205 10 C7 15.3940 -11.4490 -1.2420 C.3 1 UNK 0.1455 11 C8 14.0060 -12.1190 -1.3340 C.3 1 UNK 0.0322 12 C9 13.4240 -12.3600 0.0750 C.3 1 UNK 0.0023 13 H 10.6640 -14.1780 1.1740 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 10 1 3 3 12 1 4 3 4 1 5 4 13 1 6 4 5 1 7 6 12 1 8 6 7 1 9 7 8 1 10 8 10 1 11 8 9 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF03709_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0016 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0319 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1455 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1789 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0354 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0025 7 C6 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0263 8 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.2205 9 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3510 10 C7 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1741 11 H 5.9310 -10.9660 -0.2040 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 2 3 1 5 3 4 1 6 3 9 1 7 4 5 1 8 4 8 1 9 5 6 1 10 7 11 1 11 9 10 1 @MOLECULE FDBF03709_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0026 2 C1 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0321 3 C2 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1420 4 C3 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1375 5 C4 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0318 6 C5 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0026 7 C6 6.0750 -12.0210 0.0730 C.3 1 UNK 0.0001 8 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3820 9 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3511 10 C7 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1741 11 H 11.2730 -15.0910 -0.9420 H 1 UNK 0.2104 @BOND 1 1 6 1 2 1 2 1 3 1 7 1 4 2 3 1 5 3 4 1 6 3 9 1 7 4 5 1 8 4 8 1 9 5 6 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF03709_H_5 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8740 -10.5430 -0.3150 C.3 1 UNK -0.0225 2 C1 5.3690 -10.4480 -1.7690 C.3 1 UNK -0.0045 3 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0023 4 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0322 5 C4 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1455 6 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1789 7 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0354 8 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0028 9 C8 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0041 10 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.2205 11 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3510 12 C9 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1741 13 H 5.1470 -10.0860 0.3740 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 9 1 3 1 13 1 4 3 8 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 5 11 1 10 6 7 1 11 6 10 1 12 7 8 1 13 11 12 1 @MOLECULE FDBF03709_H_6 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8740 -10.5430 -0.3150 C.3 1 UNK 0.0000 2 C1 5.3690 -10.4480 -1.7690 C.3 1 UNK 0.0000 3 C2 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0026 4 C3 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0321 5 C4 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1420 6 C5 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1375 7 C6 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0318 8 C7 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0026 9 C8 6.0750 -12.0210 0.0730 C.3 1 UNK 0.0001 10 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3820 11 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3511 12 C9 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1741 13 H 11.2730 -15.0910 -0.9420 H 1 UNK 0.2104 @BOND 1 1 2 1 2 1 9 1 3 3 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 7 1 10 6 10 1 11 7 8 1 12 10 13 1 13 11 12 1 @MOLECULE FDBF03709_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3820 2 O1 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3511 3 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1741 4 C1 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0026 5 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0318 6 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1375 7 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1420 8 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0321 9 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.0027 10 C7 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0001 11 H 2.1440 2.8860 -0.1440 H 1 UNK 0.2104 @BOND 1 1 6 1 2 1 11 1 3 2 3 1 4 2 7 1 5 4 5 1 6 4 10 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF03709_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.2206 2 O1 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3513 3 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1741 4 C1 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0024 5 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0354 6 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1786 7 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1415 8 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0075 9 C6 3.1960 6.3650 0.9440 C.3 1 UNK -0.0017 10 C7 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0001 11 H 5.4080 6.5330 1.0280 H 1 UNK 0.0340 @BOND 1 1 6 1 2 2 3 1 3 2 7 1 4 4 5 1 5 4 10 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 11 1 @MOLECULE FDBF03709_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.2205 2 O1 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3510 3 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1741 4 C1 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0012 5 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0351 6 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1789 7 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1452 8 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0280 9 C6 3.1960 6.3650 0.9440 C.3 1 UNK -0.0199 10 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0002 11 H 3.1520 7.2760 1.5600 H 1 UNK 0.0316 @BOND 1 1 6 1 2 2 3 1 3 2 7 1 4 4 5 1 5 4 10 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 11 1 @MOLECULE FDBF03710_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3844 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0048 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0294 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1130 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0587 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.1178 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.0297 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0002 9 O1 5.6470 6.7660 1.0630 O.3 1 UNK -0.3535 10 C7 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1740 11 H 2.1440 2.8860 -0.1440 H 1 UNK 0.2103 @BOND 1 1 4 1 2 1 11 1 3 2 3 1 4 2 8 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 9 1 11 9 10 1 @MOLECULE FDBF03710_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.2234 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0049 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0327 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1504 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0354 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.1138 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.0294 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0002 9 O1 5.6470 6.7660 1.0630 O.3 1 UNK -0.3538 10 C7 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1740 11 H 5.6400 4.1490 -0.1160 H 1 UNK 0.0364 @BOND 1 1 4 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 11 1 8 5 6 1 9 6 7 1 10 6 9 1 11 9 10 1 @MOLECULE FDBF03710_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.2231 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0009 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0327 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1544 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0621 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.1139 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.0051 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0002 9 O1 5.6470 6.7660 1.0630 O.3 1 UNK -0.3538 10 C7 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1740 11 H 3.1520 7.2760 1.5600 H 1 UNK 0.0339 @BOND 1 1 4 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 9 1 10 7 11 1 11 9 10 1 @MOLECULE FDBF03711_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3845 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0296 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0316 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1107 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0317 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.0320 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.1154 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0026 9 O1 3.1380 7.5510 1.7470 O.3 1 UNK -0.3536 10 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.1740 11 H 2.1440 2.8860 -0.1440 H 1 UNK 0.2103 @BOND 1 1 4 1 2 1 11 1 3 2 3 1 4 2 8 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 9 1 11 9 10 1 @MOLECULE FDBF03711_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.2235 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0297 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0350 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1482 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0105 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.0278 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.1151 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0026 9 O1 3.1380 7.5510 1.7470 O.3 1 UNK -0.3536 10 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.1740 11 H 5.6400 4.1490 -0.1160 H 1 UNK 0.0341 @BOND 1 1 4 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 11 1 8 5 6 1 9 6 7 1 10 7 9 1 11 9 10 1 @MOLECULE FDBF03711_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.2232 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0294 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0353 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1519 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0311 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.0074 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.1114 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0026 9 O1 3.1380 7.5510 1.7470 O.3 1 UNK -0.3539 10 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.1740 11 H 5.4080 6.5330 1.0280 H 1 UNK 0.0340 @BOND 1 1 4 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 9 1 11 9 10 1 @MOLECULE FDBF03713_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3538 2 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1740 3 C1 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0271 4 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0006 5 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0051 6 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1138 7 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0587 8 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.1177 9 C7 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0025 10 O1 3.1380 7.5510 1.7470 O.3 1 UNK -0.3535 11 C8 3.4120 7.2350 3.1150 C.3 1 UNK 0.1740 12 H 3.1500 3.6310 -0.0300 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 6 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 12 1 9 6 7 1 10 7 8 1 11 8 10 1 12 10 11 1 @MOLECULE FDBF03713_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3538 2 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1740 3 C1 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0271 4 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0049 5 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0294 6 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1137 7 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0322 8 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.1136 9 C7 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0025 10 O1 3.1380 7.5510 1.7470 O.3 1 UNK -0.3538 11 C8 3.4120 7.2350 3.1150 C.3 1 UNK 0.1740 12 H 5.4080 6.5330 1.0280 H 1 UNK 0.0363 @BOND 1 1 2 1 2 1 6 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 12 1 11 8 10 1 12 10 11 1 @MOLECULE FDBF03714_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1168 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK 0.0026 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0321 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1423 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1417 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0321 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0027 8 C7 6.0750 -12.0210 0.0730 C.3 1 UNK 0.0001 9 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3583 10 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3511 11 C8 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1741 12 H 11.6710 -15.9780 -0.1450 H 1 UNK 0.0650 @BOND 1 1 9 1 2 1 12 1 3 2 7 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 1 8 4 10 1 9 5 6 1 10 5 9 1 11 6 7 1 12 10 11 1 @MOLECULE FDBF03714_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.3830 -15.3930 -1.0310 C.3 1 UNK 0.1741 2 C1 7.1790 -12.6650 -0.7870 C.3 1 UNK -0.0016 3 C2 8.5430 -12.0110 -0.4720 C.3 1 UNK 0.0318 4 C3 9.2660 -12.8160 0.6280 C.3 1 UNK 0.1423 5 C4 9.6730 -14.1990 0.0700 C.3 1 UNK 0.1423 6 C5 8.5740 -14.7800 -0.8510 C.3 1 UNK 0.0321 7 C6 7.1940 -14.1840 -0.5090 C.3 1 UNK 0.0023 8 C7 6.0750 -12.0210 0.0730 C.3 1 UNK -0.0263 9 O 10.9110 -14.0950 -0.6460 O.3 1 UNK -0.3511 10 O1 10.4150 -12.1160 1.1190 O.3 1 UNK -0.3511 11 C8 10.0140 -10.9050 1.7680 C.3 1 UNK 0.1741 12 H 5.9310 -10.9660 -0.2040 H 1 UNK 0.0313 @BOND 1 1 9 1 2 2 7 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 6 1 9 5 9 1 10 6 7 1 11 8 12 1 12 10 11 1 @MOLECULE FDBF03714_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3514 2 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1741 3 C1 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0023 4 C2 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0017 5 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0073 6 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1383 7 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.1420 8 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.0321 9 C7 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0001 10 O1 5.6470 6.7660 1.0630 O.3 1 UNK -0.3511 11 C8 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1741 12 H 3.1500 3.6310 -0.0300 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 6 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 12 1 9 6 7 1 10 7 8 1 11 7 10 1 12 10 11 1 @MOLECULE FDBF03714_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3511 2 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1741 3 C1 2.7140 6.6550 -0.4920 C.3 1 UNK -0.0014 4 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0023 5 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0321 6 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1420 7 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.1383 8 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.0074 9 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0002 10 O1 5.6470 6.7660 1.0630 O.3 1 UNK -0.3514 11 C8 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1741 12 H 3.1520 7.2760 1.5600 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 6 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 10 1 11 8 12 1 12 10 11 1 @MOLECULE FDBF03714_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0294 2 C1 2.5600 5.3370 -1.2820 C.3 1 UNK -0.0016 3 C2 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0199 4 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0279 5 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.1420 6 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.1422 7 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0026 8 O 3.1380 7.5510 1.7470 O.3 1 UNK -0.3511 9 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.1741 10 O1 5.6470 6.7660 1.0630 O.3 1 UNK -0.3511 11 C8 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1741 12 H 3.1500 3.6310 -0.0300 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 3 12 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 8 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF03714_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0296 2 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0023 3 C2 3.5690 4.2550 -0.8330 C.3 1 UNK -0.0017 4 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0073 5 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.1383 6 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.1419 7 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0026 8 O 3.1380 7.5510 1.7470 O.3 1 UNK -0.3511 9 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.1741 10 O1 5.6470 6.7660 1.0630 O.3 1 UNK -0.3514 11 C8 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1741 12 H 5.6400 4.1490 -0.1160 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 7 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 12 1 7 4 5 1 8 5 6 1 9 5 10 1 10 6 8 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF03715_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3819 2 O1 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3486 3 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1742 4 C1 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0050 5 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0319 6 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1399 7 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1688 8 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.1447 9 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.0322 10 C7 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0002 11 O2 5.6470 6.7660 1.0630 O.3 1 UNK -0.3510 12 C8 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1741 13 H 2.1440 2.8860 -0.1440 H 1 UNK 0.2104 @BOND 1 1 6 1 2 1 13 1 3 2 3 1 4 2 7 1 5 4 5 1 6 4 10 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 1 13 11 12 1 @MOLECULE FDBF03715_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.2205 2 O1 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3485 3 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1742 4 C1 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0011 5 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0353 6 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1813 7 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1721 8 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.1409 9 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.0075 10 C7 1.3590 7.3860 -0.4700 C.3 1 UNK -0.0002 11 O2 5.6470 6.7660 1.0630 O.3 1 UNK -0.3513 12 C8 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1741 13 H 3.1520 7.2760 1.5600 H 1 UNK 0.0340 @BOND 1 1 6 1 2 2 3 1 3 2 7 1 4 4 5 1 5 4 10 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 11 1 12 9 13 1 13 11 12 1 @MOLECULE FDBF03716_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3820 2 O1 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3510 3 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1741 4 C1 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0298 5 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0342 6 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1376 7 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1444 8 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0616 9 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.1178 10 C7 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0026 11 O2 3.1380 7.5510 1.7470 O.3 1 UNK -0.3535 12 C8 3.4120 7.2350 3.1150 C.3 1 UNK 0.1740 13 H 2.1440 2.8860 -0.1440 H 1 UNK 0.2104 @BOND 1 1 6 1 2 1 13 1 3 2 3 1 4 2 7 1 5 4 5 1 6 4 10 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 11 1 13 11 12 1 @MOLECULE FDBF03716_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.2206 2 O1 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3512 3 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1741 4 C1 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0296 5 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0378 6 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1787 7 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1439 8 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.0348 9 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.1138 10 C7 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0026 11 O2 3.1380 7.5510 1.7470 O.3 1 UNK -0.3538 12 C8 3.4120 7.2350 3.1150 C.3 1 UNK 0.1740 13 H 5.4080 6.5330 1.0280 H 1 UNK 0.0364 @BOND 1 1 6 1 2 2 3 1 3 2 7 1 4 4 5 1 5 4 10 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 11 1 13 11 12 1 @MOLECULE FDBF03717_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.3844 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0321 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0318 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1131 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0613 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.1447 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.1424 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0027 9 O1 3.1380 7.5510 1.7470 O.3 1 UNK -0.3511 10 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.1741 11 O2 5.6470 6.7660 1.0630 O.3 1 UNK -0.3510 12 C8 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1741 13 H 2.1440 2.8860 -0.1440 H 1 UNK 0.2103 @BOND 1 1 4 1 2 1 13 1 3 2 3 1 4 2 8 1 5 2 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 11 1 11 7 9 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF03717_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0230 3.4420 0.2130 O.3 1 UNK -0.2234 2 C 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0322 3 C1 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0351 4 C2 3.5690 4.2550 -0.8330 C.3 1 UNK 0.1505 5 C3 4.8800 4.9100 -0.3470 C.3 1 UNK 0.0379 6 C4 4.6250 5.7680 0.9130 C.3 1 UNK 0.1407 7 C5 3.1960 6.3650 0.9440 C.3 1 UNK 0.1420 8 C6 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0027 9 O1 3.1380 7.5510 1.7470 O.3 1 UNK -0.3511 10 C7 3.4120 7.2350 3.1150 C.3 1 UNK 0.1741 11 O2 5.6470 6.7660 1.0630 O.3 1 UNK -0.3513 12 C8 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1741 13 H 5.6400 4.1490 -0.1160 H 1 UNK 0.0365 @BOND 1 1 4 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 13 1 8 5 6 1 9 6 7 1 10 6 11 1 11 7 9 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF03718_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8700 3.9190 -0.0470 O.3 1 UNK -0.3513 2 C 6.2260 3.2020 -1.2330 C.3 1 UNK 0.1741 3 C1 2.7140 6.6550 -0.4920 C.3 1 UNK 0.0295 4 C2 2.5600 5.3370 -1.2820 C.3 1 UNK 0.0008 5 C3 3.5690 4.2550 -0.8330 C.3 1 UNK 0.0075 6 C4 4.8800 4.9100 -0.3470 C.3 1 UNK 0.1407 7 C5 4.6250 5.7680 0.9130 C.3 1 UNK 0.1688 8 C6 3.1960 6.3650 0.9440 C.3 1 UNK 0.1446 9 C7 1.3590 7.3860 -0.4700 C.3 1 UNK 0.0026 10 O1 3.1380 7.5510 1.7470 O.3 1 UNK -0.3510 11 C8 3.4120 7.2350 3.1150 C.3 1 UNK 0.1741 12 O2 5.6470 6.7660 1.0630 O.3 1 UNK -0.3486 13 C9 5.6370 7.6800 -0.0400 C.3 1 UNK 0.1742 14 H 3.1500 3.6310 -0.0300 H 1 UNK 0.0340 @BOND 1 1 2 1 2 1 6 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 14 1 9 6 7 1 10 7 8 1 11 7 12 1 12 8 10 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF03720_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.9290 -1.1860 -1.0170 F 1 UNK -0.2347 2 C -5.5710 -1.0140 0.2820 C.3 1 UNK 0.1887 3 C1 -4.0590 -0.8830 0.3710 C.3 1 UNK 0.0119 4 H -3.6950 -0.0250 -0.2150 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 @MOLECULE FDBF03722_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.9290 -1.1860 -1.0170 F 1 UNK -0.2344 2 C -5.5710 -1.0140 0.2820 C.3 1 UNK 0.1929 3 C1 -3.5540 0.3080 -0.4420 C.3 1 UNK -0.0235 4 C2 -4.0590 -0.8830 0.3710 C.3 1 UNK 0.0336 5 H -2.4580 0.3770 -0.3780 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 4 1 3 3 5 1 4 3 4 1 @MOLECULE FDBF03723_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4340 -1.5710 -0.2620 O.3 1 UNK -0.4444 2 C 0.0300 -1.1610 0.9540 C.2 1 UNK 0.3179 3 O1 0.4940 -1.8750 1.8320 O.2 1 UNK -0.2501 4 C1 -0.3580 -2.9780 -0.5070 C.3 1 UNK 0.2556 5 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2992 6 C2 -1.6190 0.6990 1.0070 C.3 1 UNK 0.0646 7 C3 -0.1120 0.3340 1.0690 C.3 1 UNK 0.1134 8 C4 0.7220 1.0890 -0.0020 C.3 1 UNK 0.0138 9 C5 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0163 10 C6 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0540 11 C7 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0171 12 C8 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0176 13 H -3.1950 0.3310 -0.4210 H 1 UNK 0.1232 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 2 3 2 5 5 10 1 6 5 13 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF03723_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4340 -1.5710 -0.2620 O.3 1 UNK -0.4444 2 C 0.0300 -1.1610 0.9540 C.2 1 UNK 0.3176 3 O1 0.4940 -1.8750 1.8320 O.2 1 UNK -0.2501 4 C1 -0.3580 -2.9780 -0.5070 C.3 1 UNK 0.2556 5 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2203 6 C2 -1.6190 0.6990 1.0070 C.3 1 UNK 0.0830 7 C3 -0.1120 0.3340 1.0690 C.3 1 UNK 0.1111 8 C4 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0091 9 C5 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0137 10 C6 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0725 11 C7 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0188 12 C8 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0194 13 H 1.7660 0.7460 -0.0610 H 1 UNK 0.0322 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 2 3 2 5 5 10 1 6 5 6 1 7 6 7 1 8 6 12 1 9 7 8 1 10 8 9 1 11 8 13 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF03723_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4340 -1.5710 -0.2620 O.3 1 UNK -0.4444 2 C 0.0300 -1.1610 0.9540 C.2 1 UNK 0.3176 3 O1 0.4940 -1.8750 1.8320 O.2 1 UNK -0.2501 4 C1 -0.3580 -2.9780 -0.5070 C.3 1 UNK 0.2556 5 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2736 6 C2 -1.6190 0.6990 1.0070 C.3 1 UNK 0.0677 7 C3 -0.1120 0.3340 1.0690 C.3 1 UNK 0.1097 8 C4 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0092 9 C5 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0123 10 C6 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0573 11 C7 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0173 12 C8 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0179 13 C9 -3.5540 0.3080 -0.4420 C.3 1 UNK 0.0896 14 H 1.7660 0.7460 -0.0610 H 1 UNK 0.0322 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 2 3 2 5 5 10 1 6 5 13 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 1 11 8 9 1 12 8 14 1 13 9 10 1 14 10 11 1 15 11 12 1 @MOLECULE FDBF03723_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4340 -1.5710 -0.2620 O.3 1 UNK -0.4444 2 C 0.0300 -1.1610 0.9540 C.2 1 UNK 0.3179 3 O1 0.4940 -1.8750 1.8320 O.2 1 UNK -0.2501 4 C1 -0.3580 -2.9780 -0.5070 C.3 1 UNK 0.2556 5 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2786 6 C2 -1.6190 0.6990 1.0070 C.3 1 UNK 0.0677 7 C3 -0.1120 0.3340 1.0690 C.3 1 UNK 0.1136 8 C4 0.7220 1.0890 -0.0020 C.3 1 UNK 0.0138 9 C5 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0166 10 C6 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0572 11 C7 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0173 12 C8 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0179 13 C9 -3.5540 0.3080 -0.4420 C.3 1 UNK 0.0458 14 H -3.9180 -0.5490 0.1430 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 2 3 2 5 5 10 1 6 5 13 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 13 14 1 @MOLECULE FDBF03723_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4340 -1.5710 -0.2620 O.3 1 UNK -0.4444 2 C 0.0300 -1.1610 0.9540 C.2 1 UNK 0.3176 3 O1 0.4940 -1.8750 1.8320 O.2 1 UNK -0.2501 4 C1 -0.3580 -2.9780 -0.5070 C.3 1 UNK 0.2556 5 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2747 6 C2 -1.6190 0.6990 1.0070 C.3 1 UNK 0.0677 7 C3 -0.1120 0.3340 1.0690 C.3 1 UNK 0.1097 8 C4 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0092 9 C5 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0123 10 C6 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0572 11 C7 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0173 12 C8 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0179 13 C9 -3.5540 0.3080 -0.4420 C.3 1 UNK 0.0721 14 C10 -4.0590 -0.8830 0.3710 C.3 1 UNK 0.0188 15 H 1.7660 0.7460 -0.0610 H 1 UNK 0.0322 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 2 3 2 5 5 10 1 6 5 13 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 1 11 8 9 1 12 8 15 1 13 9 10 1 14 10 11 1 15 11 12 1 16 13 14 1 @MOLECULE FDBF03723_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4340 -1.5710 -0.2620 O.3 1 UNK -0.4444 2 C 0.0300 -1.1610 0.9540 C.2 1 UNK 0.3179 3 O1 0.4940 -1.8750 1.8320 O.2 1 UNK -0.2501 4 C1 -0.3580 -2.9780 -0.5070 C.3 1 UNK 0.2556 5 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2750 6 C2 -1.6190 0.6990 1.0070 C.3 1 UNK 0.0680 7 C3 -0.1120 0.3340 1.0690 C.3 1 UNK 0.1136 8 C4 0.7220 1.0890 -0.0020 C.3 1 UNK 0.0138 9 C5 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0166 10 C6 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0575 11 C7 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0174 12 C8 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0179 13 C9 -3.5540 0.3080 -0.4420 C.3 1 UNK 0.0675 14 C10 -4.0590 -0.8830 0.3710 C.3 1 UNK -0.0090 15 H -5.1530 -0.9780 0.3070 H 1 UNK 0.0327 @BOND 1 1 4 1 2 1 2 1 3 2 7 1 4 2 3 2 5 5 10 1 6 5 13 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 13 14 1 16 14 15 1 @MOLECULE FDBF03724_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.9290 -1.1860 -1.0170 F 1 UNK -0.2343 2 C -5.5710 -1.0140 0.2820 C.3 1 UNK 0.1947 3 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2755 4 C1 -1.6190 0.6990 1.0070 C.3 1 UNK 0.0535 5 C2 -0.1120 0.3340 1.0690 C.3 1 UNK -0.0077 6 C3 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0015 7 C4 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0157 8 C5 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0575 9 C6 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0173 10 C7 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0170 11 C8 -3.5540 0.3080 -0.4420 C.3 1 UNK 0.0749 12 C9 -4.0590 -0.8830 0.3710 C.3 1 UNK 0.0554 13 H -0.0090 -0.7580 0.9850 H 1 UNK 0.0329 @BOND 1 1 2 1 2 2 12 1 3 3 8 1 4 3 11 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 6 1 9 5 13 1 10 6 7 1 11 7 8 1 12 8 9 1 13 9 10 1 14 11 12 1 @MOLECULE FDBF03724_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.9290 -1.1860 -1.0170 F 1 UNK -0.2343 2 C -5.5710 -1.0140 0.2820 C.3 1 UNK 0.1947 3 N -2.0990 0.3990 -0.3570 N.3 1 UNK -0.2752 4 C1 -1.6190 0.6990 1.0070 C.3 1 UNK 0.0572 5 C2 -0.1120 0.3340 1.0690 C.3 1 UNK 0.0118 6 C3 0.7220 1.0890 -0.0020 C.3 1 UNK -0.0198 7 C4 -0.0460 1.1950 -1.3450 C.3 1 UNK 0.0118 8 C5 -1.5460 1.5110 -1.1480 C.3 1 UNK 0.0572 9 C6 -1.7750 2.7510 -0.2780 C.3 1 UNK 0.0173 10 C7 -1.8370 2.2110 1.1540 C.3 1 UNK 0.0173 11 C8 -3.5540 0.3080 -0.4420 C.3 1 UNK 0.0749 12 C9 -4.0590 -0.8830 0.3710 C.3 1 UNK 0.0554 13 H 1.7660 0.7460 -0.0610 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 12 1 3 3 8 1 4 3 11 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 6 13 1 11 7 8 1 12 8 9 1 13 9 10 1 14 11 12 1 @MOLECULE FDBF03726_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1840 2.2890 -0.4230 O.2 1 UNK -0.2684 2 C -5.6220 1.5580 0.3880 C.2 1 UNK 0.2641 3 N -4.2650 1.5810 0.6690 N.am 1 UNK -0.2034 4 C1 -6.4280 0.5810 1.1640 C.ar 1 UNK 0.0473 5 C2 -6.1750 -0.7900 1.1070 C.ar 1 UNK -0.0406 6 C3 -6.9540 -1.6750 1.8520 C.ar 1 UNK -0.0082 7 C4 -7.9870 -1.1890 2.6540 C.ar 1 UNK -0.0006 8 C5 -8.2400 0.1810 2.7120 C.ar 1 UNK 0.0001 9 C6 -7.4610 1.0660 1.9670 C.ar 1 UNK 0.0040 10 N1 -0.6750 3.1050 -0.9800 N.3 1 UNK -0.2179 11 C7 -1.1830 3.7570 0.2340 C.3 1 UNK 0.0905 12 C8 -2.2070 2.8730 0.9490 C.3 1 UNK 0.0405 13 C9 -3.3560 2.4910 0.0170 C.3 1 UNK 0.0985 14 C10 -2.8080 1.8890 -1.2780 C.3 1 UNK 0.0405 15 C11 -1.7660 2.8060 -1.9190 C.3 1 UNK 0.0905 16 H -5.3660 -1.1940 0.4810 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 13 1 5 4 5 ar 6 4 9 ar 7 5 16 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 15 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF03726_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.1840 2.2890 -0.4230 O.2 1 UNK -0.2684 2 C -5.6220 1.5580 0.3880 C.2 1 UNK 0.2647 3 N -4.2650 1.5810 0.6690 N.am 1 UNK -0.2033 4 C1 -6.4280 0.5810 1.1640 C.ar 1 UNK 0.0550 5 C2 -6.1750 -0.7900 1.1070 C.ar 1 UNK 0.0046 6 C3 -6.9540 -1.6750 1.8520 C.ar 1 UNK 0.0001 7 C4 -7.9870 -1.1890 2.6540 C.ar 1 UNK 0.0000 8 C5 -8.2400 0.1810 2.7120 C.ar 1 UNK 0.0001 9 C6 -7.4610 1.0660 1.9670 C.ar 1 UNK 0.0046 10 N1 -0.6750 3.1050 -0.9800 N.3 1 UNK -0.2974 11 C7 -1.1830 3.7570 0.2340 C.3 1 UNK 0.0703 12 C8 -2.2070 2.8730 0.9490 C.3 1 UNK 0.0388 13 C9 -3.3560 2.4910 0.0170 C.3 1 UNK 0.0984 14 C10 -2.8080 1.8890 -1.2780 C.3 1 UNK 0.0388 15 C11 -1.7660 2.8060 -1.9190 C.3 1 UNK 0.0703 16 H 0.0870 3.7330 -1.4640 H 1 UNK 0.1232 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 13 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 15 1 12 10 16 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF03727_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 F 8.2390 -1.3710 3.3420 F 1 UNK -0.1681 2 C 7.0400 -1.0990 2.7820 C.3 1 UNK 0.4174 3 F1 6.4400 -0.1550 3.5390 F 1 UNK -0.1681 4 F2 6.2950 -2.2230 2.8450 F 1 UNK -0.1681 5 O 5.8140 1.9100 1.3290 O.2 1 UNK -0.2778 6 C1 5.3550 0.9140 0.7750 C.2 1 UNK 0.2197 7 N 5.9460 -0.3370 0.7340 N.am 1 UNK -0.1996 8 C2 7.2150 -0.6330 1.3590 C.3 1 UNK 0.2176 9 H 4.4020 0.9430 0.2270 H 1 UNK 0.1269 @BOND 1 1 2 1 2 2 8 1 3 2 4 1 4 2 3 1 5 5 6 2 6 6 9 1 7 6 7 am 8 7 8 1 @MOLECULE FDBF03728_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3390 3.9410 -1.6240 C.3 1 UNK 0.0459 2 O -6.1840 2.2890 -0.4230 O.2 1 UNK -0.2684 3 C1 -5.6220 1.5580 0.3880 C.2 1 UNK 0.2647 4 N -4.2650 1.5810 0.6690 N.am 1 UNK -0.2033 5 C2 -6.4280 0.5810 1.1640 C.ar 1 UNK 0.0550 6 C3 -6.1750 -0.7900 1.1070 C.ar 1 UNK 0.0046 7 C4 -6.9540 -1.6750 1.8520 C.ar 1 UNK 0.0001 8 C5 -7.9870 -1.1890 2.6540 C.ar 1 UNK 0.0000 9 C6 -8.2400 0.1810 2.7120 C.ar 1 UNK 0.0001 10 C7 -7.4610 1.0660 1.9670 C.ar 1 UNK 0.0046 11 N1 -0.6750 3.1050 -0.9800 N.3 1 UNK -0.2765 12 C8 -1.1830 3.7570 0.2340 C.3 1 UNK 0.0736 13 C9 -2.2070 2.8730 0.9490 C.3 1 UNK 0.0390 14 C10 -3.3560 2.4910 0.0170 C.3 1 UNK 0.0984 15 C11 -2.8080 1.8890 -1.2780 C.3 1 UNK 0.0390 16 C12 -1.7660 2.8060 -1.9190 C.3 1 UNK 0.0736 17 H 1.2850 3.8920 -1.0640 H 1 UNK 0.0495 @BOND 1 1 17 1 2 1 11 1 3 2 3 2 4 3 4 am 5 3 5 1 6 4 14 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 16 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF03728_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3390 3.9410 -1.6240 C.3 1 UNK 0.0896 2 O -6.1840 2.2890 -0.4230 O.2 1 UNK -0.2684 3 C1 -5.6220 1.5580 0.3880 C.2 1 UNK 0.2641 4 N -4.2650 1.5810 0.6690 N.am 1 UNK -0.2034 5 C2 -6.4280 0.5810 1.1640 C.ar 1 UNK 0.0473 6 C3 -6.1750 -0.7900 1.1070 C.ar 1 UNK -0.0406 7 C4 -6.9540 -1.6750 1.8520 C.ar 1 UNK -0.0082 8 C5 -7.9870 -1.1890 2.6540 C.ar 1 UNK -0.0006 9 C6 -8.2400 0.1810 2.7120 C.ar 1 UNK 0.0001 10 C7 -7.4610 1.0660 1.9670 C.ar 1 UNK 0.0040 11 N1 -0.6750 3.1050 -0.9800 N.3 1 UNK -0.2714 12 C8 -1.1830 3.7570 0.2340 C.3 1 UNK 0.0739 13 C9 -2.2070 2.8730 0.9490 C.3 1 UNK 0.0390 14 C10 -3.3560 2.4910 0.0170 C.3 1 UNK 0.0984 15 C11 -2.8080 1.8890 -1.2780 C.3 1 UNK 0.0390 16 C12 -1.7660 2.8060 -1.9190 C.3 1 UNK 0.0739 17 H -5.3660 -1.1940 0.4810 H 1 UNK 0.0631 @BOND 1 1 11 1 2 2 3 2 3 3 4 am 4 3 5 1 5 4 14 1 6 5 6 ar 7 5 10 ar 8 6 17 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 16 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 @MOLECULE FDBF03729_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3390 3.9410 -1.6240 C.3 1 UNK 0.0675 2 C1 1.6530 3.8740 -0.8470 C.3 1 UNK -0.0090 3 O -6.1840 2.2890 -0.4230 O.2 1 UNK -0.2684 4 C2 -5.6220 1.5580 0.3880 C.2 1 UNK 0.2647 5 N -4.2650 1.5810 0.6690 N.am 1 UNK -0.2033 6 C3 -6.4280 0.5810 1.1640 C.ar 1 UNK 0.0550 7 C4 -6.1750 -0.7900 1.1070 C.ar 1 UNK 0.0046 8 C5 -6.9540 -1.6750 1.8520 C.ar 1 UNK 0.0001 9 C6 -7.9870 -1.1890 2.6540 C.ar 1 UNK 0.0000 10 C7 -8.2400 0.1810 2.7120 C.ar 1 UNK 0.0001 11 C8 -7.4610 1.0660 1.9670 C.ar 1 UNK 0.0046 12 N1 -0.6750 3.1050 -0.9800 N.3 1 UNK -0.2729 13 C9 -1.1830 3.7570 0.2340 C.3 1 UNK 0.0739 14 C10 -2.2070 2.8730 0.9490 C.3 1 UNK 0.0390 15 C11 -3.3560 2.4910 0.0170 C.3 1 UNK 0.0984 16 C12 -2.8080 1.8890 -1.2780 C.3 1 UNK 0.0390 17 C13 -1.7660 2.8060 -1.9190 C.3 1 UNK 0.0739 18 H 2.0440 2.8460 -0.8150 H 1 UNK 0.0327 @BOND 1 1 12 1 2 1 2 1 3 2 18 1 4 3 4 2 5 4 5 am 6 4 6 1 7 5 15 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 17 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 @MOLECULE FDBF03729_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3390 3.9410 -1.6240 C.3 1 UNK 0.0721 2 C1 1.6530 3.8740 -0.8470 C.3 1 UNK 0.0188 3 O -6.1840 2.2890 -0.4230 O.2 1 UNK -0.2684 4 C2 -5.6220 1.5580 0.3880 C.2 1 UNK 0.2641 5 N -4.2650 1.5810 0.6690 N.am 1 UNK -0.2034 6 C3 -6.4280 0.5810 1.1640 C.ar 1 UNK 0.0473 7 C4 -6.1750 -0.7900 1.1070 C.ar 1 UNK -0.0406 8 C5 -6.9540 -1.6750 1.8520 C.ar 1 UNK -0.0082 9 C6 -7.9870 -1.1890 2.6540 C.ar 1 UNK -0.0006 10 C7 -8.2400 0.1810 2.7120 C.ar 1 UNK 0.0001 11 C8 -7.4610 1.0660 1.9670 C.ar 1 UNK 0.0040 12 N1 -0.6750 3.1050 -0.9800 N.3 1 UNK -0.2726 13 C9 -1.1830 3.7570 0.2340 C.3 1 UNK 0.0739 14 C10 -2.2070 2.8730 0.9490 C.3 1 UNK 0.0390 15 C11 -3.3560 2.4910 0.0170 C.3 1 UNK 0.0984 16 C12 -2.8080 1.8890 -1.2780 C.3 1 UNK 0.0390 17 C13 -1.7660 2.8060 -1.9190 C.3 1 UNK 0.0739 18 H -5.3660 -1.1940 0.4810 H 1 UNK 0.0631 @BOND 1 1 12 1 2 1 2 1 3 3 4 2 4 4 5 am 5 4 6 1 6 5 15 1 7 6 7 ar 8 6 11 ar 9 7 18 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 17 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 @MOLECULE FDBF03730_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.0990 2.2840 -1.9850 Cl 1 UNK -0.0828 2 C -3.4140 1.0420 -0.8260 C.ar 1 UNK 0.0512 3 C1 -2.4730 0.6990 0.1450 C.ar 1 UNK -0.0344 4 C2 -2.7600 -0.3080 1.0680 C.ar 1 UNK -0.0062 5 C3 -3.9860 -0.9700 1.0200 C.ar 1 UNK 0.0178 6 C4 -4.9270 -0.6260 0.0480 C.ar 1 UNK 0.1065 7 C5 -4.6400 0.3800 -0.8750 C.ar 1 UNK 0.0291 8 S -6.4610 -1.4580 -0.0130 S.O2 1 UNK 0.0105 9 O -6.9700 -1.3590 -1.3730 O.2 1 UNK -0.1686 10 O1 -6.3130 -2.7660 0.6100 O.2 1 UNK -0.1686 11 C6 -7.5250 -0.4990 1.0410 C.3 1 UNK 0.1816 12 H -1.4970 1.2010 0.2130 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 8 9 2 11 8 10 2 12 8 11 1 @MOLECULE FDBF03731_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.6630 2.0850 0.4110 Cl 1 UNK -0.0829 2 C 4.0070 1.5930 0.3180 C.ar 1 UNK 0.0500 3 C1 3.6430 0.2640 0.1020 C.ar 1 UNK -0.0331 4 C2 2.2950 -0.0880 0.0340 C.ar 1 UNK 0.0091 5 C3 1.3110 0.8900 0.1820 C.ar 1 UNK 0.0733 6 C4 1.6750 2.2190 0.3980 C.ar 1 UNK 0.0174 7 C5 3.0240 2.5700 0.4670 C.ar 1 UNK 0.0121 8 O -1.1470 2.5880 0.4310 O.2 1 UNK -0.2629 9 C6 -1.1540 1.3770 0.2370 C.2 1 UNK 0.3247 10 N -0.0380 0.5400 0.1130 N.am 1 UNK -0.1715 11 H 4.3940 -0.5310 -0.0200 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF03731_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.6630 2.0850 0.4110 Cl 1 UNK -0.0822 2 C 4.0070 1.5930 0.3180 C.ar 1 UNK 0.0578 3 C1 3.6430 0.2640 0.1020 C.ar 1 UNK 0.0127 4 C2 2.2950 -0.0880 0.0340 C.ar 1 UNK 0.0175 5 C3 1.3110 0.8900 0.1820 C.ar 1 UNK 0.0731 6 C4 1.6750 2.2190 0.3980 C.ar 1 UNK 0.0175 7 C5 3.0240 2.5700 0.4670 C.ar 1 UNK 0.0127 8 O -1.1470 2.5880 0.4310 O.2 1 UNK -0.2774 9 C6 -1.1540 1.3770 0.2370 C.2 1 UNK 0.2237 10 N -0.0380 0.5400 0.1130 N.am 1 UNK -0.1826 11 H -2.1300 0.8750 0.1690 H 1 UNK 0.1273 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 am 11 9 11 1 @MOLECULE FDBF03732_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.0990 2.2840 -1.9850 Cl 1 UNK -0.0821 2 C -3.4140 1.0420 -0.8260 C.ar 1 UNK 0.0615 3 C1 -2.4730 0.6990 0.1450 C.ar 1 UNK 0.0672 4 C2 -2.7600 -0.3080 1.0680 C.ar 1 UNK 0.0048 5 C3 -3.9860 -0.9700 1.0200 C.ar 1 UNK -0.0081 6 C4 -4.9270 -0.6260 0.0480 C.ar 1 UNK -0.0442 7 C5 -4.6400 0.3800 -0.8750 C.ar 1 UNK 0.0032 8 O -1.1470 2.5880 0.4310 O.2 1 UNK -0.2666 9 C6 -1.1540 1.3770 0.2370 C.2 1 UNK 0.2850 10 N -0.0380 0.5400 0.1130 N.am 1 UNK -0.0837 11 H -5.8930 -1.1500 0.0100 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 8 9 2 11 9 10 am @MOLECULE FDBF03732_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.0990 2.2840 -1.9850 Cl 1 UNK -0.0821 2 C -3.4140 1.0420 -0.8260 C.ar 1 UNK 0.0621 3 C1 -2.4730 0.6990 0.1450 C.ar 1 UNK 0.0654 4 C2 -2.7600 -0.3080 1.0680 C.ar 1 UNK 0.0054 5 C3 -3.9860 -0.9700 1.0200 C.ar 1 UNK 0.0002 6 C4 -4.9270 -0.6260 0.0480 C.ar 1 UNK 0.0009 7 C5 -4.6400 0.3800 -0.8750 C.ar 1 UNK 0.0115 8 O -1.1470 2.5880 0.4310 O.2 1 UNK -0.2686 9 C6 -1.1540 1.3770 0.2370 C.2 1 UNK 0.2622 10 N -0.0380 0.5400 0.1130 N.am 1 UNK -0.2301 11 H 1.0260 0.8160 0.1670 H 1 UNK 0.1731 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 am 11 10 11 1 @MOLECULE FDBF03733_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.0340 -1.0010 -1.3320 N.ar 1 UNK -0.2438 2 C 4.6340 -0.7840 -0.0590 C.ar 1 UNK 0.0822 3 C1 5.1100 -1.4890 1.0350 C.ar 1 UNK 0.0192 4 C2 6.0590 -2.4790 0.8070 C.ar 1 UNK 0.0031 5 C3 6.4950 -2.7320 -0.4880 C.ar 1 UNK 0.0207 6 C4 5.9570 -1.9720 -1.5140 C.ar 1 UNK 0.0988 7 Cl 5.6630 2.0850 0.4110 Cl 1 UNK -0.0822 8 C5 4.0070 1.5930 0.3180 C.ar 1 UNK 0.0592 9 C6 3.6430 0.2640 0.1020 C.ar 1 UNK 0.0295 10 C7 2.2950 -0.0880 0.0340 C.ar 1 UNK 0.0189 11 C8 1.3110 0.8900 0.1820 C.ar 1 UNK 0.0732 12 C9 1.6750 2.2190 0.3980 C.ar 1 UNK 0.0175 13 C10 3.0240 2.5700 0.4670 C.ar 1 UNK 0.0128 14 O -1.1470 2.5880 0.4310 O.2 1 UNK -0.2774 15 C11 -1.1540 1.3770 0.2370 C.2 1 UNK 0.2237 16 N1 -0.0380 0.5400 0.1130 N.am 1 UNK -0.1826 17 H -2.1300 0.8750 0.1690 H 1 UNK 0.1273 @BOND 1 1 6 ar 2 1 2 ar 3 2 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 16 1 14 11 12 ar 15 12 13 ar 16 14 15 2 17 15 16 am 18 15 17 1 @MOLECULE FDBF03734_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5760 -3.2840 0.6000 O.3 1 UNK -0.2229 2 C -2.3470 -1.9240 0.2430 C.3 1 UNK 0.1528 3 N 3.6450 -1.5850 -0.3040 N.ar 1 UNK -0.2438 4 C1 2.3220 -1.8150 -0.4660 C.ar 1 UNK 0.0988 5 C2 1.3640 -0.8330 -0.3900 C.ar 1 UNK 0.0189 6 C3 1.7680 0.4620 -0.1340 C.ar 1 UNK 0.0030 7 C4 3.1300 0.7440 0.0400 C.ar 1 UNK 0.0177 8 C5 4.0470 -0.3250 -0.0540 C.ar 1 UNK 0.0813 9 C6 5.3990 -0.0440 0.1190 C.ar 1 UNK 0.0191 10 C7 5.8510 1.2520 0.3790 C.ar 1 UNK 0.0015 11 C8 4.9430 2.2990 0.4710 C.ar 1 UNK 0.0001 12 C9 3.5840 2.0470 0.3020 C.ar 1 UNK 0.0015 13 C10 -0.0570 -1.1750 -0.5770 C.2 1 UNK -0.0009 14 C11 -0.8890 -1.5620 0.4030 C.2 1 UNK 0.0019 15 H -2.9740 -1.2640 0.8600 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 14 1 3 2 15 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 13 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 2 @MOLECULE FDBF03734_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5760 -3.2840 0.6000 O.3 1 UNK -0.2152 2 C -2.3470 -1.9240 0.2430 C.3 1 UNK 0.2084 3 N 3.6450 -1.5850 -0.3040 N.ar 1 UNK -0.2537 4 C1 2.3220 -1.8150 -0.4660 C.ar 1 UNK 0.0366 5 C2 1.3640 -0.8330 -0.3900 C.ar 1 UNK 0.0095 6 C3 1.7680 0.4620 -0.1340 C.ar 1 UNK 0.0024 7 C4 3.1300 0.7440 0.0400 C.ar 1 UNK 0.0177 8 C5 4.0470 -0.3250 -0.0540 C.ar 1 UNK 0.0805 9 C6 5.3990 -0.0440 0.1190 C.ar 1 UNK 0.0191 10 C7 5.8510 1.2520 0.3790 C.ar 1 UNK 0.0015 11 C8 4.9430 2.2990 0.4710 C.ar 1 UNK 0.0001 12 C9 3.5840 2.0470 0.3020 C.ar 1 UNK 0.0015 13 C10 -0.0570 -1.1750 -0.5770 C.2 1 UNK -0.0011 14 C11 -0.8890 -1.5620 0.4030 C.2 1 UNK 0.0091 15 H 2.0460 -2.8610 -0.6670 H 1 UNK 0.0836 @BOND 1 1 2 1 2 2 14 1 3 3 4 ar 4 3 8 ar 5 4 15 1 6 4 5 ar 7 5 13 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 2 @MOLECULE FDBF03734_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5760 -3.2840 0.6000 O.3 1 UNK -0.2152 2 C -2.3470 -1.9240 0.2430 C.3 1 UNK 0.2084 3 N 3.6450 -1.5850 -0.3040 N.ar 1 UNK -0.2439 4 C1 2.3220 -1.8150 -0.4660 C.ar 1 UNK 0.0982 5 C2 1.3640 -0.8330 -0.3900 C.ar 1 UNK 0.0112 6 C3 1.7680 0.4620 -0.1340 C.ar 1 UNK -0.0421 7 C4 3.1300 0.7440 0.0400 C.ar 1 UNK 0.0100 8 C5 4.0470 -0.3250 -0.0540 C.ar 1 UNK 0.0807 9 C6 5.3990 -0.0440 0.1190 C.ar 1 UNK 0.0191 10 C7 5.8510 1.2520 0.3790 C.ar 1 UNK 0.0015 11 C8 4.9430 2.2990 0.4710 C.ar 1 UNK 0.0001 12 C9 3.5840 2.0470 0.3020 C.ar 1 UNK 0.0009 13 C10 -0.0570 -1.1750 -0.5770 C.2 1 UNK -0.0010 14 C11 -0.8890 -1.5620 0.4030 C.2 1 UNK 0.0091 15 H 1.0130 1.2590 -0.0710 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 14 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 13 1 7 5 6 ar 8 6 15 1 9 6 7 ar 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 2 @MOLECULE FDBF03735_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5760 -3.2840 0.6000 O.3 1 UNK -0.2183 2 C -2.3470 -1.9240 0.2430 C.3 1 UNK 0.1741 3 N 3.6450 -1.5850 -0.3040 N.ar 1 UNK -0.2537 4 C1 2.3220 -1.8150 -0.4660 C.ar 1 UNK 0.0366 5 C2 1.3640 -0.8330 -0.3900 C.ar 1 UNK 0.0095 6 C3 1.7680 0.4620 -0.1340 C.ar 1 UNK 0.0024 7 C4 3.1300 0.7440 0.0400 C.ar 1 UNK 0.0177 8 C5 4.0470 -0.3250 -0.0540 C.ar 1 UNK 0.0805 9 C6 5.3990 -0.0440 0.1190 C.ar 1 UNK 0.0191 10 C7 5.8510 1.2520 0.3790 C.ar 1 UNK 0.0015 11 C8 4.9430 2.2990 0.4710 C.ar 1 UNK 0.0001 12 C9 3.5840 2.0470 0.3020 C.ar 1 UNK 0.0015 13 C10 -0.0570 -1.1750 -0.5770 C.2 1 UNK -0.0012 14 C11 -0.8890 -1.5620 0.4030 C.2 1 UNK 0.0061 15 C12 -3.2250 -1.0010 1.1070 C.3 1 UNK 0.0404 16 H 2.0460 -2.8610 -0.6670 H 1 UNK 0.0836 @BOND 1 1 2 1 2 2 14 1 3 2 15 1 4 3 4 ar 5 3 8 ar 6 4 16 1 7 4 5 ar 8 5 13 1 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 7 12 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 13 14 2 @MOLECULE FDBF03735_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5760 -3.2840 0.6000 O.3 1 UNK -0.2183 2 C -2.3470 -1.9240 0.2430 C.3 1 UNK 0.1741 3 N 3.6450 -1.5850 -0.3040 N.ar 1 UNK -0.2439 4 C1 2.3220 -1.8150 -0.4660 C.ar 1 UNK 0.0982 5 C2 1.3640 -0.8330 -0.3900 C.ar 1 UNK 0.0112 6 C3 1.7680 0.4620 -0.1340 C.ar 1 UNK -0.0421 7 C4 3.1300 0.7440 0.0400 C.ar 1 UNK 0.0100 8 C5 4.0470 -0.3250 -0.0540 C.ar 1 UNK 0.0807 9 C6 5.3990 -0.0440 0.1190 C.ar 1 UNK 0.0191 10 C7 5.8510 1.2520 0.3790 C.ar 1 UNK 0.0015 11 C8 4.9430 2.2990 0.4710 C.ar 1 UNK 0.0001 12 C9 3.5840 2.0470 0.3020 C.ar 1 UNK 0.0009 13 C10 -0.0570 -1.1750 -0.5770 C.2 1 UNK -0.0011 14 C11 -0.8890 -1.5620 0.4030 C.2 1 UNK 0.0061 15 C12 -3.2250 -1.0010 1.1070 C.3 1 UNK 0.0404 16 H 1.0130 1.2590 -0.0710 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 14 1 3 2 15 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 13 1 8 5 6 ar 9 6 16 1 10 6 7 ar 11 7 8 ar 12 7 12 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 13 14 2 @MOLECULE FDBF03735_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5760 -3.2840 0.6000 O.3 1 UNK -0.2187 2 C -2.3470 -1.9240 0.2430 C.3 1 UNK 0.1698 3 N 3.6450 -1.5850 -0.3040 N.ar 1 UNK -0.2438 4 C1 2.3220 -1.8150 -0.4660 C.ar 1 UNK 0.0988 5 C2 1.3640 -0.8330 -0.3900 C.ar 1 UNK 0.0189 6 C3 1.7680 0.4620 -0.1340 C.ar 1 UNK 0.0030 7 C4 3.1300 0.7440 0.0400 C.ar 1 UNK 0.0177 8 C5 4.0470 -0.3250 -0.0540 C.ar 1 UNK 0.0813 9 C6 5.3990 -0.0440 0.1190 C.ar 1 UNK 0.0191 10 C7 5.8510 1.2520 0.3790 C.ar 1 UNK 0.0015 11 C8 4.9430 2.2990 0.4710 C.ar 1 UNK 0.0001 12 C9 3.5840 2.0470 0.3020 C.ar 1 UNK 0.0015 13 C10 -0.0570 -1.1750 -0.5770 C.2 1 UNK -0.0005 14 C11 -0.8890 -1.5620 0.4030 C.2 1 UNK 0.0058 15 C12 -3.2250 -1.0010 1.1070 C.3 1 UNK 0.0113 16 H -4.3020 -1.2040 1.0130 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 14 1 3 2 15 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 13 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 2 17 15 16 1 @MOLECULE FDBF03736_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6260 -0.0280 0.1290 N.pl3 1 UNK -0.2660 2 C 2.0220 -0.1550 0.2000 C.ar 1 UNK 0.0531 3 C1 2.7760 -0.3360 -0.9670 C.ar 1 UNK -0.0076 4 C2 4.1630 -0.4640 -0.8970 C.ar 1 UNK -0.0030 5 C3 4.8070 -0.4120 0.3390 C.ar 1 UNK -0.0006 6 C4 4.0640 -0.2320 1.5060 C.ar 1 UNK -0.0030 7 C5 2.6760 -0.1040 1.4360 C.ar 1 UNK -0.0076 8 C6 1.9060 0.0870 2.7020 C.3 1 UNK 0.0324 9 C7 2.1140 -0.3960 -2.3050 C.3 1 UNK 0.0324 10 H -0.0350 0.8450 0.0180 H 1 UNK 0.1699 @BOND 1 1 10 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 1 @MOLECULE FDBF03736_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6260 -0.0280 0.1290 N.pl3 1 UNK -0.1287 2 C 2.0220 -0.1550 0.2000 C.ar 1 UNK 0.0811 3 C1 2.7760 -0.3360 -0.9670 C.ar 1 UNK -0.0060 4 C2 4.1630 -0.4640 -0.8970 C.ar 1 UNK -0.0113 5 C3 4.8070 -0.4120 0.3390 C.ar 1 UNK -0.0456 6 C4 4.0640 -0.2320 1.5060 C.ar 1 UNK -0.0113 7 C5 2.6760 -0.1040 1.4360 C.ar 1 UNK -0.0060 8 C6 1.9060 0.0870 2.7020 C.3 1 UNK 0.0324 9 C7 2.1140 -0.3960 -2.3050 C.3 1 UNK 0.0324 10 H 5.9010 -0.5120 0.3940 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 1 @MOLECULE FDBF03737_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6260 -0.0280 0.1290 N.pl3 1 UNK -0.1947 2 N1 -1.5600 0.9000 -0.0500 N.ar 1 UNK -0.2183 3 C -0.2260 1.0950 -0.0140 C.ar 1 UNK 0.1542 4 C1 0.3710 2.3360 -0.1100 C.ar 1 UNK 0.0568 5 C2 -0.4920 3.4040 -0.2480 C.ar 1 UNK 0.1028 6 N2 -1.8350 3.2820 -0.2910 N.ar 1 UNK -0.2331 7 C3 -2.2980 2.0200 -0.1890 C.ar 1 UNK 0.1189 8 C4 2.0220 -0.1550 0.2000 C.ar 1 UNK 0.0642 9 C5 2.7760 -0.3360 -0.9670 C.ar 1 UNK -0.0069 10 C6 4.1630 -0.4640 -0.8970 C.ar 1 UNK -0.0030 11 C7 4.8070 -0.4120 0.3390 C.ar 1 UNK -0.0006 12 C8 4.0640 -0.2320 1.5060 C.ar 1 UNK -0.0030 13 C9 2.6760 -0.1040 1.4360 C.ar 1 UNK -0.0069 14 C10 1.9060 0.0870 2.7020 C.3 1 UNK 0.0324 15 C11 2.1140 -0.3960 -2.3050 C.3 1 UNK 0.0324 16 H -3.3900 1.8910 -0.2220 H 1 UNK 0.1048 @BOND 1 1 3 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 16 1 10 8 9 ar 11 8 13 ar 12 9 15 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 1 @MOLECULE FDBF03737_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6260 -0.0280 0.1290 N.pl3 1 UNK -0.1947 2 N1 -1.5600 0.9000 -0.0500 N.ar 1 UNK -0.2072 3 C -0.2260 1.0950 -0.0140 C.ar 1 UNK 0.1550 4 C1 0.3710 2.3360 -0.1100 C.ar 1 UNK 0.0568 5 C2 -0.4920 3.4040 -0.2480 C.ar 1 UNK 0.1036 6 N2 -1.8350 3.2820 -0.2910 N.ar 1 UNK -0.2223 7 C3 -2.2980 2.0200 -0.1890 C.ar 1 UNK 0.2001 8 C4 2.0220 -0.1550 0.2000 C.ar 1 UNK 0.0641 9 C5 2.7760 -0.3360 -0.9670 C.ar 1 UNK -0.0075 10 C6 4.1630 -0.4640 -0.8970 C.ar 1 UNK -0.0113 11 C7 4.8070 -0.4120 0.3390 C.ar 1 UNK -0.0456 12 C8 4.0640 -0.2320 1.5060 C.ar 1 UNK -0.0113 13 C9 2.6760 -0.1040 1.4360 C.ar 1 UNK -0.0075 14 C10 1.9060 0.0870 2.7020 C.3 1 UNK 0.0324 15 C11 2.1140 -0.3960 -2.3050 C.3 1 UNK 0.0324 16 H 5.9010 -0.5120 0.3940 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 13 ar 11 9 15 1 12 9 10 ar 13 10 11 ar 14 11 16 1 15 11 12 ar 16 12 13 ar 17 13 14 1 @MOLECULE FDBF03738_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -0.5440 0.4120 C.2 1 UNK 0.0109 2 C1 7.0450 -1.0880 -0.5400 C.2 1 UNK 0.0780 3 N 9.6050 -1.2660 -0.2530 N.1 1 UNK -0.1908 4 C2 8.4540 -1.1850 -0.3790 C.1 1 UNK 0.1011 5 N1 0.6260 -0.0280 0.1290 N.pl3 1 UNK -0.2660 6 C3 2.0220 -0.1550 0.2000 C.ar 1 UNK 0.0531 7 C4 2.7760 -0.3360 -0.9670 C.ar 1 UNK -0.0076 8 C5 4.1630 -0.4640 -0.8970 C.ar 1 UNK -0.0030 9 C6 4.8070 -0.4120 0.3390 C.ar 1 UNK 0.0001 10 C7 4.0640 -0.2320 1.5060 C.ar 1 UNK -0.0030 11 C8 2.6760 -0.1040 1.4360 C.ar 1 UNK -0.0076 12 C9 1.9060 0.0870 2.7020 C.3 1 UNK 0.0324 13 C10 2.1140 -0.3960 -2.3050 C.3 1 UNK 0.0324 14 H -0.0350 0.8450 0.0180 H 1 UNK 0.1699 @BOND 1 1 2 2 2 1 9 1 3 2 4 1 4 3 4 3 5 5 14 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 13 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 1 @MOLECULE FDBF03739_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2540 -0.5440 0.4120 C.2 1 UNK -0.0418 2 C1 7.0450 -1.0880 -0.5400 C.2 1 UNK 0.0691 3 H 5.1600 -0.4440 0.3570 H 1 UNK 0.0631 4 N 9.6050 -1.2660 -0.2530 N.1 1 UNK -0.1908 5 C2 8.4540 -1.1850 -0.3790 C.1 1 UNK 0.1004 @BOND 1 1 2 2 2 1 3 1 3 2 5 1 4 4 5 3 @MOLECULE FDBF03740_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9140 -3.7160 0.6450 N.ar 1 UNK -0.2239 2 C -0.6060 -3.3860 0.5510 C.ar 1 UNK 0.0923 3 C1 -0.1390 -2.2020 0.0010 C.ar 1 UNK -0.0225 4 C2 -1.0810 -1.2990 -0.4850 C.ar 1 UNK 0.0383 5 C3 -2.4350 -1.6020 -0.4070 C.ar 1 UNK 0.2296 6 C4 -2.7970 -2.8130 0.1620 C.ar 1 UNK 0.2089 7 N1 -4.1770 -3.1230 0.2450 N.pl3 1 UNK -0.1037 8 O -3.3550 -0.7210 -0.8800 O.3 1 UNK -0.2835 9 H 0.9380 -1.9840 -0.0510 H 1 UNK 0.0647 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 8 1 8 5 6 ar 9 6 7 1 @MOLECULE FDBF03740_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9140 -3.7160 0.6450 N.ar 1 UNK -0.2234 2 C -0.6060 -3.3860 0.5510 C.ar 1 UNK 0.1006 3 C1 -0.1390 -2.2020 0.0010 C.ar 1 UNK 0.0239 4 C2 -1.0810 -1.2990 -0.4850 C.ar 1 UNK 0.0412 5 C3 -2.4350 -1.6020 -0.4070 C.ar 1 UNK 0.1686 6 C4 -2.7970 -2.8130 0.1620 C.ar 1 UNK 0.2036 7 N1 -4.1770 -3.1230 0.2450 N.pl3 1 UNK -0.1039 8 O -3.3550 -0.7210 -0.8800 O.3 1 UNK -0.5029 9 H -3.7390 0.0310 -0.1750 H 1 UNK 0.2923 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 8 1 7 5 6 ar 8 6 7 1 9 8 9 1 @MOLECULE FDBF03742_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8540 0.2550 0.0350 C.3 1 UNK 0.1451 2 C1 -5.2980 0.5910 -0.3200 C.3 1 UNK 0.0425 3 N -1.9140 -3.7160 0.6450 N.ar 1 UNK -0.2234 4 C2 -0.6060 -3.3860 0.5510 C.ar 1 UNK 0.1006 5 C3 -0.1390 -2.2020 0.0010 C.ar 1 UNK 0.0239 6 C4 -1.0810 -1.2990 -0.4850 C.ar 1 UNK 0.0415 7 C5 -2.4350 -1.6020 -0.4070 C.ar 1 UNK 0.1725 8 C6 -2.7970 -2.8130 0.1620 C.ar 1 UNK 0.2039 9 N1 -4.1770 -3.1230 0.2450 N.pl3 1 UNK -0.1039 10 O -3.3550 -0.7210 -0.8800 O.3 1 UNK -0.4803 11 H -3.2040 1.1430 0.0080 H 1 UNK 0.0777 @BOND 1 1 10 1 2 1 2 1 3 1 11 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar 11 8 9 1 @MOLECULE FDBF03742_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8540 0.2550 0.0350 C.3 1 UNK 0.2057 2 C1 -5.2980 0.5910 -0.3200 C.3 1 UNK 0.0512 3 N -1.9140 -3.7160 0.6450 N.ar 1 UNK -0.2240 4 C2 -0.6060 -3.3860 0.5510 C.ar 1 UNK 0.0923 5 C3 -0.1390 -2.2020 0.0010 C.ar 1 UNK -0.0227 6 C4 -1.0810 -1.2990 -0.4850 C.ar 1 UNK 0.0331 7 C5 -2.4350 -1.6020 -0.4070 C.ar 1 UNK 0.1725 8 C6 -2.7970 -2.8130 0.1620 C.ar 1 UNK 0.2039 9 N1 -4.1770 -3.1230 0.2450 N.pl3 1 UNK -0.1039 10 O -3.3550 -0.7210 -0.8800 O.3 1 UNK -0.4726 11 H 0.9380 -1.9840 -0.0510 H 1 UNK 0.0647 @BOND 1 1 10 1 2 1 2 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 11 1 8 6 7 ar 9 7 10 1 10 7 8 ar 11 8 9 1 @MOLECULE FDBF03744_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9910 2.0050 -0.1660 C.3 1 UNK 0.0002 2 N -6.0910 -0.3990 -1.3530 N.3 1 UNK -0.1314 3 C1 -5.5100 -0.9080 -0.1010 C.3 1 UNK 0.1097 4 C2 -4.0040 -0.5300 -0.0450 C.3 1 UNK 0.0252 5 C3 -3.6890 0.9790 -0.1120 C.3 1 UNK 0.0279 6 C4 -2.2210 1.2440 -0.1260 C.ar 1 UNK -0.0222 7 C5 -1.5360 1.3150 -1.3400 C.ar 1 UNK -0.0046 8 C6 -0.1640 1.5620 -1.3520 C.ar 1 UNK -0.0049 9 C7 0.5070 1.7360 -0.1520 C.ar 1 UNK -0.0265 10 C8 -0.1610 1.6690 1.0610 C.ar 1 UNK -0.0049 11 C9 -1.5340 1.4210 1.0740 C.ar 1 UNK -0.0046 12 H 2.5710 1.0710 -0.1250 H 1 UNK 0.0361 @BOND 1 1 9 1 2 1 12 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03744_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9910 2.0050 -0.1660 C.3 1 UNK 0.0310 2 N -6.0910 -0.3990 -1.3530 N.3 1 UNK -0.1375 3 C1 -5.5100 -0.9080 -0.1010 C.3 1 UNK 0.0704 4 C2 -4.0040 -0.5300 -0.0450 C.3 1 UNK 0.0194 5 C3 -3.6890 0.9790 -0.1120 C.3 1 UNK 0.0275 6 C4 -2.2210 1.2440 -0.1260 C.ar 1 UNK -0.0222 7 C5 -1.5360 1.3150 -1.3400 C.ar 1 UNK -0.0046 8 C6 -0.1640 1.5620 -1.3520 C.ar 1 UNK -0.0046 9 C7 0.5070 1.7360 -0.1520 C.ar 1 UNK -0.0219 10 C8 -0.1610 1.6690 1.0610 C.ar 1 UNK -0.0046 11 C9 -1.5340 1.4210 1.0740 C.ar 1 UNK -0.0046 12 H -5.6180 -2.0020 -0.0740 H 1 UNK 0.0515 @BOND 1 1 9 1 2 2 3 1 3 3 12 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03745_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2320 -0.4500 -1.3990 C.3 1 UNK 0.0804 2 C1 6.8800 -0.0430 -2.7280 C.3 1 UNK 0.0218 3 C2 7.2230 -0.2310 -0.2510 C.3 1 UNK 0.0218 4 C3 5.8240 -1.9270 -1.4570 C.3 1 UNK 0.0218 5 O 4.3930 -0.6650 0.8000 O.2 1 UNK -0.2494 6 C4 4.2220 0.1850 -0.0730 C.2 1 UNK 0.3357 7 N 3.1620 1.0940 -0.0870 N.am 1 UNK -0.2156 8 N1 5.0590 0.3610 -1.1710 N.am 1 UNK -0.1908 9 H 2.3830 1.1290 0.6890 H 1 UNK 0.1745 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 3 1 5 5 6 2 6 6 8 am 7 6 7 am 8 7 9 1 @MOLECULE FDBF03746_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2749 2 C 0.8900 0.7080 0.2100 C.2 1 UNK 0.2258 3 N 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2848 4 C1 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.0533 5 C2 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0159 6 C3 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0029 7 C4 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0212 8 C5 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0930 9 C6 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 10 C7 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 11 C8 2.1440 1.1390 0.9270 C.3 1 UNK 0.0948 12 H -1.6780 -0.5640 0.2850 H 1 UNK 0.0525 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 8 1 6 4 12 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 10 1 11 6 9 1 12 6 7 1 13 7 8 1 @MOLECULE FDBF03746_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2752 2 C 0.8900 0.7080 0.2100 C.2 1 UNK 0.2213 3 N 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2798 4 C1 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.0934 5 C2 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0216 6 C3 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0033 7 C4 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0216 8 C5 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0934 9 C6 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 10 C7 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 11 C8 2.1440 1.1390 0.9270 C.3 1 UNK 0.0593 12 H 2.9230 1.1050 0.1510 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 10 1 10 6 9 1 11 6 7 1 12 7 8 1 13 11 12 1 @MOLECULE FDBF03746_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1870 6.4060 0.0500 C.3 1 UNK 0.0948 2 C1 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0017 3 C2 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0017 4 C3 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0196 5 C4 -6.9930 2.4350 -0.1350 C.3 1 UNK 0.0171 6 C5 -5.8840 3.0300 0.7550 C.3 1 UNK 0.0533 7 N -5.5250 4.2930 0.1150 N.am 1 UNK -0.2848 8 C6 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0930 9 C7 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2258 10 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2749 11 H -5.0100 2.3620 0.7480 H 1 UNK 0.0525 @BOND 1 1 9 1 2 2 3 1 3 2 4 1 4 3 4 1 5 4 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 11 1 10 7 8 1 11 7 9 am 12 9 10 2 @MOLECULE FDBF03747_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3130 -0.9760 -1.5320 O.2 1 UNK -0.2474 2 C 2.0960 -1.1030 -0.3370 C.2 1 UNK 0.3589 3 N 3.0920 -1.1750 0.5680 N.am 1 UNK -0.1862 4 N1 0.8350 -1.1770 0.1230 N.am 1 UNK -0.0679 5 C1 4.9610 0.3690 0.2010 C.3 1 UNK -0.0006 6 C2 4.4700 -1.0890 0.1170 C.3 1 UNK 0.1126 7 C3 4.3650 1.1790 -0.9690 C.3 1 UNK -0.0027 8 H 6.0600 0.3810 0.1600 H 1 UNK 0.0333 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 6 1 5 5 7 1 6 5 6 1 7 5 8 1 @MOLECULE FDBF03747_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3130 -0.9760 -1.5320 O.2 1 UNK -0.2474 2 C 2.0960 -1.1030 -0.3370 C.2 1 UNK 0.3589 3 N 3.0920 -1.1750 0.5680 N.am 1 UNK -0.1859 4 N1 0.8350 -1.1770 0.1230 N.am 1 UNK -0.0679 5 C1 4.9610 0.3690 0.2010 C.3 1 UNK 0.0190 6 C2 4.4700 -1.0890 0.1170 C.3 1 UNK 0.1166 7 C3 4.3650 1.1790 -0.9690 C.3 1 UNK -0.0246 8 H 3.4930 1.6930 -0.5380 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 6 1 5 5 7 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF03747_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3130 -0.9760 -1.5320 O.2 1 UNK -0.2474 2 C 2.0960 -1.1030 -0.3370 C.2 1 UNK 0.3589 3 N 3.0920 -1.1750 0.5680 N.am 1 UNK -0.1862 4 C1 4.4700 -1.0890 0.1170 C.3 1 UNK 0.1126 5 C2 4.9610 0.3690 0.2010 C.3 1 UNK -0.0006 6 H 6.0600 0.3810 0.1600 H 1 UNK 0.0333 7 C3 4.3650 1.1790 -0.9690 C.3 1 UNK -0.0027 8 N1 0.8350 -1.1770 0.1230 N.am 1 UNK -0.0679 @BOND 1 1 2 2 2 2 8 am 3 2 3 am 4 3 4 1 5 4 5 1 6 5 7 1 7 5 6 1 @MOLECULE FDBF03747_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3930 -0.6650 0.8000 O.2 1 UNK -0.2494 2 C 4.2220 0.1850 -0.0730 C.2 1 UNK 0.3358 3 N 3.1620 1.0940 -0.0870 N.am 1 UNK -0.1874 4 N1 5.0590 0.3610 -1.1710 N.am 1 UNK -0.2156 5 C1 2.1440 1.1390 0.9270 C.3 1 UNK 0.1167 6 C2 2.0090 2.5110 1.6300 C.3 1 UNK 0.0202 7 C3 3.3320 2.8720 2.3350 C.3 1 UNK 0.0018 8 C4 1.7230 3.5970 0.5720 C.3 1 UNK 0.0018 9 C5 0.8730 2.5340 2.6710 C.3 1 UNK 0.0018 10 H 5.9530 -0.2570 -1.3450 H 1 UNK 0.1745 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 5 1 5 4 10 1 6 5 6 1 7 6 8 1 8 6 7 1 9 6 9 1 @MOLECULE FDBF03747_H_5 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3930 -0.6650 0.8000 O.2 1 UNK -0.2474 2 C 4.2220 0.1850 -0.0730 C.2 1 UNK 0.3586 3 N 3.1620 1.0940 -0.0870 N.am 1 UNK -0.1919 4 N1 5.0590 0.3610 -1.1710 N.am 1 UNK -0.0679 5 C1 2.1440 1.1390 0.9270 C.3 1 UNK 0.0752 6 C2 2.0090 2.5110 1.6300 C.3 1 UNK 0.0148 7 C3 3.3320 2.8720 2.3350 C.3 1 UNK 0.0014 8 C4 1.7230 3.5970 0.5720 C.3 1 UNK 0.0014 9 C5 0.8730 2.5340 2.6710 C.3 1 UNK 0.0014 10 H 1.2290 0.8240 0.4040 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 5 1 5 5 10 1 6 5 6 1 7 6 8 1 8 6 7 1 9 6 9 1 @MOLECULE FDBF03748_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2749 2 C 0.8900 0.7080 0.2100 C.2 1 UNK 0.2253 3 N 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2848 4 C1 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.0533 5 C2 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0159 6 C3 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0029 7 C4 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0212 8 C5 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0930 9 C6 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 10 C7 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 11 C8 2.1440 1.1390 0.9270 C.3 1 UNK 0.0853 12 C9 2.0090 2.5110 1.6300 C.3 1 UNK 0.0086 13 C10 3.3320 2.8720 2.3350 C.3 1 UNK 0.0005 14 C11 1.7230 3.5970 0.5720 C.3 1 UNK 0.0005 15 C12 0.8730 2.5340 2.6710 C.3 1 UNK 0.0005 16 H -1.6780 -0.5640 0.2850 H 1 UNK 0.0525 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 8 1 6 4 16 1 7 4 5 1 8 5 6 1 9 5 7 1 10 6 10 1 11 6 9 1 12 6 7 1 13 7 8 1 14 11 12 1 15 12 14 1 16 12 13 1 17 12 15 1 @MOLECULE FDBF03748_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2752 2 C 0.8900 0.7080 0.2100 C.2 1 UNK 0.2212 3 N 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2798 4 C1 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.0934 5 C2 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0216 6 C3 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0033 7 C4 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0216 8 C5 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0934 9 C6 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 10 C7 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 11 C8 2.1440 1.1390 0.9270 C.3 1 UNK 0.0547 12 C9 2.0090 2.5110 1.6300 C.3 1 UNK 0.0045 13 C10 3.3320 2.8720 2.3350 C.3 1 UNK 0.0002 14 C11 1.7230 3.5970 0.5720 C.3 1 UNK 0.0002 15 C12 0.8730 2.5340 2.6710 C.3 1 UNK 0.0002 16 H 2.9230 1.1050 0.1510 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 10 1 10 6 9 1 11 6 7 1 12 7 8 1 13 11 16 1 14 11 12 1 15 12 14 1 16 12 13 1 17 12 15 1 @MOLECULE FDBF03748_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.5920 7.2900 -0.0690 C.3 1 UNK 0.0005 2 C1 -5.1540 7.5600 0.4130 C.3 1 UNK 0.0091 3 C2 -5.1540 7.8210 1.9320 C.3 1 UNK 0.0005 4 C3 -4.1870 6.4060 0.0500 C.3 1 UNK 0.0853 5 C4 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0017 6 C5 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0017 7 C6 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0196 8 C7 -6.9930 2.4350 -0.1350 C.3 1 UNK 0.0171 9 C8 -5.8840 3.0300 0.7550 C.3 1 UNK 0.0533 10 N -5.5250 4.2930 0.1150 N.am 1 UNK -0.2848 11 C9 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0930 12 C10 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2253 13 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2749 14 H -5.0100 2.3620 0.7480 H 1 UNK 0.0525 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 4 12 1 5 5 6 1 6 5 7 1 7 6 7 1 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 10 11 1 14 10 12 am 15 12 13 2 @MOLECULE FDBF03750_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2320 -0.4500 -1.3990 C.3 1 UNK 0.0804 2 C1 6.8800 -0.0430 -2.7280 C.3 1 UNK 0.0218 3 C2 7.2230 -0.2310 -0.2510 C.3 1 UNK 0.0218 4 C3 5.8240 -1.9270 -1.4570 C.3 1 UNK 0.0218 5 O 4.3930 -0.6650 0.8000 O.2 1 UNK -0.2492 6 C4 4.2220 0.1850 -0.0730 C.2 1 UNK 0.3388 7 N 3.1620 1.0940 -0.0870 N.am 1 UNK -0.1918 8 N1 5.0590 0.3610 -1.1710 N.am 1 UNK -0.1906 9 C5 2.1440 1.1390 0.9270 C.3 1 UNK 0.0913 10 H 1.2290 0.8240 0.4040 H 1 UNK 0.0559 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 3 1 5 5 6 2 6 6 8 am 7 6 7 am 8 7 9 1 9 9 10 1 @MOLECULE FDBF03753_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4120 2.4500 -1.3290 C.3 1 UNK 0.0018 2 C1 -3.7720 3.8060 -1.9710 C.3 1 UNK 0.0001 3 C2 -2.9570 4.4700 -0.8410 C.3 1 UNK 0.0000 4 C3 -3.2460 3.2110 0.0030 C.3 1 UNK 0.0001 5 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2778 6 C4 -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2195 7 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.2088 8 C5 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.1148 9 C6 -4.5370 1.4190 -1.3380 C.3 1 UNK 0.0234 10 H -1.1120 -0.9170 0.0600 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 9 1 3 1 4 1 4 2 3 1 5 3 4 1 6 5 6 2 7 6 7 am 8 6 10 1 9 7 8 1 10 8 9 1 @MOLECULE FDBF03753_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4120 2.4500 -1.3290 C.3 1 UNK 0.0014 2 C1 -3.7720 3.8060 -1.9710 C.3 1 UNK 0.0000 3 C2 -2.9570 4.4700 -0.8410 C.3 1 UNK 0.0000 4 C3 -3.2460 3.2110 0.0030 C.3 1 UNK 0.0000 5 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2633 6 C4 -1.9970 -0.3650 0.4110 C.2 1 UNK 0.3198 7 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.2038 8 C5 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.0741 9 C6 -4.5370 1.4190 -1.3380 C.3 1 UNK 0.0174 10 H -5.0910 -0.4310 -0.3340 H 1 UNK 0.0544 @BOND 1 1 2 1 2 1 9 1 3 1 4 1 4 2 3 1 5 3 4 1 6 5 6 2 7 6 7 am 8 7 8 1 9 8 9 1 10 8 10 1 @MOLECULE FDBF03754_H_1 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2320 -0.4500 -1.3990 C.3 1 UNK 0.0804 2 C1 6.8800 -0.0430 -2.7280 C.3 1 UNK 0.0218 3 C2 7.2230 -0.2310 -0.2510 C.3 1 UNK 0.0218 4 C3 5.8240 -1.9270 -1.4570 C.3 1 UNK 0.0218 5 O 4.3930 -0.6650 0.8000 O.2 1 UNK -0.2492 6 C4 4.2220 0.1850 -0.0730 C.2 1 UNK 0.3388 7 N 3.1620 1.0940 -0.0870 N.am 1 UNK -0.1933 8 N1 5.0590 0.3610 -1.1710 N.am 1 UNK -0.1906 9 C5 2.1440 1.1390 0.9270 C.3 1 UNK 0.0752 10 C6 2.0090 2.5110 1.6300 C.3 1 UNK 0.0148 11 C7 3.3320 2.8720 2.3350 C.3 1 UNK 0.0014 12 C8 1.7230 3.5970 0.5720 C.3 1 UNK 0.0014 13 C9 0.8730 2.5340 2.6710 C.3 1 UNK 0.0014 14 H 1.2290 0.8240 0.4040 H 1 UNK 0.0544 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 1 3 1 5 5 6 2 6 6 8 am 7 6 7 am 8 7 9 1 9 9 14 1 10 9 10 1 11 10 12 1 12 10 11 1 13 10 13 1 @MOLECULE FDBF03755_H_10 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2716 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2594 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.2044 4 O1 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2748 5 C1 0.8900 0.7080 0.2100 C.2 1 UNK 0.2264 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2729 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1534 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0289 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0037 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0220 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0938 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 14 C9 2.1440 1.1390 0.9270 C.3 1 UNK 0.0948 15 C10 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.1107 16 C11 -4.5370 1.4190 -1.3380 C.3 1 UNK -0.0029 17 H -3.7260 2.1620 -1.3310 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 15 1 5 4 5 2 6 5 6 am 7 5 14 1 8 6 7 1 9 6 11 1 10 7 8 1 11 8 9 1 12 8 10 1 13 9 13 1 14 9 12 1 15 9 10 1 16 10 11 1 17 15 16 1 18 16 17 1 @MOLECULE FDBF03755_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2716 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2595 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.2021 4 O1 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2793 5 C1 0.8900 0.7080 0.2100 C.2 1 UNK 0.2040 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2761 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1532 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0289 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0037 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0220 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0935 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 14 C9 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.1386 15 H 1.8050 1.0220 0.7330 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 14 1 5 4 5 2 6 5 6 am 7 5 15 1 8 6 7 1 9 6 11 1 10 7 8 1 11 8 9 1 12 8 10 1 13 9 13 1 14 9 12 1 15 9 10 1 16 10 11 1 @MOLECULE FDBF03755_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2716 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2592 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.2087 4 O1 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2649 5 C1 0.8900 0.7080 0.2100 C.2 1 UNK 0.3032 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2657 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1538 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0289 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0037 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0220 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0943 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 14 C9 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.0896 15 H -4.4640 1.1070 -1.0500 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 14 1 5 4 5 2 6 5 6 am 7 6 7 1 8 6 11 1 9 7 8 1 10 8 9 1 11 8 10 1 12 9 13 1 13 9 12 1 14 9 10 1 15 10 11 1 16 14 15 1 @MOLECULE FDBF03755_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2716 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2595 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.2021 4 O1 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2752 5 C1 0.8900 0.7080 0.2100 C.2 1 UNK 0.2217 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2732 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1534 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0289 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0037 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0220 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0938 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 14 C9 2.1440 1.1390 0.9270 C.3 1 UNK 0.0593 15 C10 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.1386 16 H 2.9230 1.1050 0.1510 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 15 1 5 4 5 2 6 5 6 am 7 5 14 1 8 6 7 1 9 6 11 1 10 7 8 1 11 8 9 1 12 8 10 1 13 9 13 1 14 9 12 1 15 9 10 1 16 10 11 1 17 14 16 1 @MOLECULE FDBF03755_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2716 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2592 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.2087 4 O1 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2748 5 C1 0.8900 0.7080 0.2100 C.2 1 UNK 0.2264 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2729 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1534 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0289 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0037 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0220 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0938 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 14 C9 2.1440 1.1390 0.9270 C.3 1 UNK 0.0948 15 C10 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.0896 16 H -4.4640 1.1070 -1.0500 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 15 1 5 4 5 2 6 5 6 am 7 5 14 1 8 6 7 1 9 6 11 1 10 7 8 1 11 8 9 1 12 8 10 1 13 9 13 1 14 9 12 1 15 9 10 1 16 10 11 1 17 15 16 1 @MOLECULE FDBF03755_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2716 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2594 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.2040 4 O1 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2793 5 C1 0.8900 0.7080 0.2100 C.2 1 UNK 0.2040 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2761 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1532 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0289 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0037 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0220 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0935 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 14 C9 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.1153 15 C10 -4.5370 1.4190 -1.3380 C.3 1 UNK 0.0252 16 H 1.8050 1.0220 0.7330 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 14 1 5 4 5 2 6 5 6 am 7 5 16 1 8 6 7 1 9 6 11 1 10 7 8 1 11 8 9 1 12 8 10 1 13 9 13 1 14 9 12 1 15 9 10 1 16 10 11 1 17 14 15 1 @MOLECULE FDBF03755_H_6 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2716 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2591 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.2101 4 O1 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2649 5 C1 0.8900 0.7080 0.2100 C.2 1 UNK 0.3032 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2657 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1538 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0289 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0037 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0220 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0943 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 14 C9 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.0737 15 C10 -4.5370 1.4190 -1.3380 C.3 1 UNK 0.0188 16 H -5.0910 -0.4310 -0.3340 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 14 1 5 4 5 2 6 5 6 am 7 6 7 1 8 6 11 1 9 7 8 1 10 8 9 1 11 8 10 1 12 9 13 1 13 9 12 1 14 9 10 1 15 10 11 1 16 14 15 1 17 14 16 1 @MOLECULE FDBF03755_H_7 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2716 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2594 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.2044 4 O1 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2649 5 C1 0.8900 0.7080 0.2100 C.2 1 UNK 0.3032 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2657 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1538 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0289 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0037 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0220 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0943 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 14 C9 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.1107 15 C10 -4.5370 1.4190 -1.3380 C.3 1 UNK -0.0029 16 H -3.7260 2.1620 -1.3310 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 14 1 5 4 5 2 6 5 6 am 7 6 7 1 8 6 11 1 9 7 8 1 10 8 9 1 11 8 10 1 12 9 13 1 13 9 12 1 14 9 10 1 15 10 11 1 16 14 15 1 17 15 16 1 @MOLECULE FDBF03755_H_8 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2716 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2594 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.2040 4 O1 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2752 5 C1 0.8900 0.7080 0.2100 C.2 1 UNK 0.2217 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2732 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1534 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0289 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0037 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0220 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0938 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 14 C9 2.1440 1.1390 0.9270 C.3 1 UNK 0.0593 15 C10 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.1153 16 C11 -4.5370 1.4190 -1.3380 C.3 1 UNK 0.0252 17 H 2.9230 1.1050 0.1510 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 15 1 5 4 5 2 6 5 6 am 7 5 14 1 8 6 7 1 9 6 11 1 10 7 8 1 11 8 9 1 12 8 10 1 13 9 13 1 14 9 12 1 15 9 10 1 16 10 11 1 17 14 17 1 18 15 16 1 @MOLECULE FDBF03755_H_9 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0470 0.1300 1.5340 O.2 1 UNK -0.2716 2 C -1.9970 -0.3650 0.4110 C.2 1 UNK 0.2591 3 N -3.0050 -0.3320 -0.5370 N.am 1 UNK -0.2101 4 O1 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2748 5 C1 0.8900 0.7080 0.2100 C.2 1 UNK 0.2264 6 N1 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2729 7 C2 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.1534 8 C3 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0289 9 C4 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0037 10 C5 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0220 11 C6 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0938 12 C7 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 13 C8 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 14 C9 2.1440 1.1390 0.9270 C.3 1 UNK 0.0948 15 C10 -4.2790 0.3110 -0.3140 C.3 1 UNK 0.0737 16 C11 -4.5370 1.4190 -1.3380 C.3 1 UNK 0.0188 17 H -5.0910 -0.4310 -0.3340 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 15 1 5 4 5 2 6 5 6 am 7 5 14 1 8 6 7 1 9 6 11 1 10 7 8 1 11 8 9 1 12 8 10 1 13 9 13 1 14 9 12 1 15 9 10 1 16 10 11 1 17 15 16 1 18 15 17 1 @MOLECULE FDBF03756_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2649 2 C 0.8900 0.7080 0.2100 C.2 1 UNK 0.3026 3 N 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2776 4 C1 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.0537 5 C2 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0159 6 C3 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0029 7 C4 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0212 8 C5 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0935 9 C6 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 10 C7 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 11 H -1.6780 -0.5640 0.2850 H 1 UNK 0.0525 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 8 1 5 4 11 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 10 1 10 6 9 1 11 6 7 1 12 7 8 1 @MOLECULE FDBF03756_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4020 1.4190 -0.6700 O.2 1 UNK -0.2793 2 C 0.8900 0.7080 0.2100 C.2 1 UNK 0.2037 3 N 0.3560 -0.5090 0.6120 N.am 1 UNK -0.2826 4 C1 -0.7940 -1.1150 -0.0670 C.3 1 UNK 0.0931 5 C2 -0.8020 -2.5410 0.3940 C.3 1 UNK 0.0215 6 C3 0.3760 -3.4480 0.1570 C.3 1 UNK 0.0033 7 C4 0.2330 -2.6970 1.4530 C.3 1 UNK 0.0215 8 C5 0.9110 -1.3800 1.6550 C.3 1 UNK 0.0931 9 C6 0.1750 -4.9250 0.1270 C.3 1 UNK 0.0001 10 C7 1.4220 -2.9720 -0.7920 C.3 1 UNK 0.0001 11 H 1.8050 1.0220 0.7330 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 6 10 1 10 6 9 1 11 6 7 1 12 7 8 1 @MOLECULE FDBF03756_H_3 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0017 2 C1 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0017 3 C2 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0196 4 C3 -6.9930 2.4350 -0.1350 C.3 1 UNK 0.0171 5 C4 -5.8840 3.0300 0.7550 C.3 1 UNK 0.0538 6 N -5.5250 4.2930 0.1150 N.am 1 UNK -0.2776 7 C5 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0934 8 C6 -4.6400 5.1260 0.7160 C.2 1 UNK 0.3026 9 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2649 10 H -5.0100 2.3620 0.7480 H 1 UNK 0.0525 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 6 8 am 11 8 9 2 @MOLECULE FDBF03757_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8000 -19.1770 1.8630 C.3 1 UNK 0.0268 2 C1 7.6780 -18.3800 3.1750 C.3 1 UNK 0.0050 3 C2 6.6590 -17.7910 0.0420 C.ar 1 UNK -0.0081 4 C3 6.6120 -18.8500 0.9600 C.ar 1 UNK -0.0131 5 C4 5.4640 -19.6400 1.0730 C.ar 1 UNK 0.0930 6 C5 4.3490 -19.3750 0.2750 C.ar 1 UNK 0.2193 7 C6 4.3880 -18.3230 -0.6420 C.ar 1 UNK 0.1354 8 C7 5.5370 -17.5370 -0.7590 C.ar 1 UNK 0.2013 9 O 5.5530 -16.4970 -1.6830 O.3 1 UNK -0.2862 10 Cl 2.9940 -17.9900 -1.6480 Cl 1 UNK -0.0755 11 O1 3.2040 -20.1550 0.3940 O.3 1 UNK -0.2847 12 Cl1 5.4120 -20.9680 2.2160 Cl 1 UNK -0.0792 13 H 7.5560 -17.1610 -0.0570 H 1 UNK 0.0660 @BOND 1 1 4 1 2 1 2 1 3 3 8 ar 4 3 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 12 1 9 6 7 ar 10 6 11 1 11 7 10 1 12 7 8 ar 13 8 9 1 @MOLECULE FDBF03758_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.6590 -17.7910 0.0420 C.ar 1 UNK -0.0041 2 C1 6.6120 -18.8500 0.9600 C.ar 1 UNK 0.0095 3 C2 5.4640 -19.6400 1.0730 C.ar 1 UNK 0.0970 4 C3 4.3490 -19.3750 0.2750 C.ar 1 UNK 0.2196 5 C4 4.3880 -18.3230 -0.6420 C.ar 1 UNK 0.1355 6 C5 5.5370 -17.5370 -0.7590 C.ar 1 UNK 0.2016 7 O 5.5530 -16.4970 -1.6830 O.3 1 UNK -0.2862 8 Cl 2.9940 -17.9900 -1.6480 Cl 1 UNK -0.0755 9 O1 3.2040 -20.1550 0.3940 O.3 1 UNK -0.2847 10 Cl1 5.4120 -20.9680 2.2160 Cl 1 UNK -0.0789 11 H 7.5560 -17.1610 -0.0570 H 1 UNK 0.0663 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 4 9 1 9 5 8 1 10 5 6 ar 11 6 7 1 @MOLECULE FDBF03758_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.6590 -17.7910 0.0420 C.ar 1 UNK 0.0356 2 C1 6.6120 -18.8500 0.9600 C.ar 1 UNK -0.0281 3 C2 5.4640 -19.6400 1.0730 C.ar 1 UNK 0.0898 4 C3 4.3490 -19.3750 0.2750 C.ar 1 UNK 0.2191 5 C4 4.3880 -18.3230 -0.6420 C.ar 1 UNK 0.1360 6 C5 5.5370 -17.5370 -0.7590 C.ar 1 UNK 0.2087 7 O 5.5530 -16.4970 -1.6830 O.3 1 UNK -0.2856 8 Cl 2.9940 -17.9900 -1.6480 Cl 1 UNK -0.0755 9 O1 3.2040 -20.1550 0.3940 O.3 1 UNK -0.2847 10 Cl1 5.4120 -20.9680 2.2160 Cl 1 UNK -0.0795 11 H 7.4680 -19.0850 1.6100 H 1 UNK 0.0641 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 11 1 5 3 4 ar 6 3 10 1 7 4 5 ar 8 4 9 1 9 5 8 1 10 5 6 ar 11 6 7 1 @MOLECULE FDBF03759_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3390 0.3610 -0.2660 N.ar 1 UNK -0.2480 2 N1 1.0000 0.0270 -1.5230 N.ar 1 UNK -0.1683 3 C -0.3340 -0.0170 -1.4760 C.ar 1 UNK 0.1133 4 C1 -0.8430 0.2850 -0.1990 C.ar 1 UNK -0.0053 5 C2 0.2710 0.5270 0.5670 C.ar 1 UNK 0.0883 6 C3 2.8110 0.5150 0.1080 C.3 1 UNK 0.1537 7 H -1.8750 0.3370 0.1780 H 1 UNK 0.0662 @BOND 1 1 2 ar 2 1 6 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar @MOLECULE FDBF03759_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3390 0.3610 -0.2660 N.ar 1 UNK -0.2537 2 N1 1.0000 0.0270 -1.5230 N.ar 1 UNK -0.1680 3 C -0.3340 -0.0170 -1.4760 C.ar 1 UNK 0.1217 4 C1 -0.8430 0.2850 -0.1990 C.ar 1 UNK 0.0427 5 C2 0.2710 0.5270 0.5670 C.ar 1 UNK 0.0963 6 C3 2.8110 0.5150 0.1080 C.3 1 UNK 0.1020 7 H 3.3540 -0.4330 -0.0160 H 1 UNK 0.0589 @BOND 1 1 2 ar 2 1 6 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF03760_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3390 0.3610 -0.2660 N.ar 1 UNK -0.2501 2 N1 1.0000 0.0270 -1.5230 N.ar 1 UNK -0.1683 3 C -0.3340 -0.0170 -1.4760 C.ar 1 UNK 0.1133 4 C1 -0.8430 0.2850 -0.1990 C.ar 1 UNK -0.0053 5 C2 0.2710 0.5270 0.5670 C.ar 1 UNK 0.0883 6 C3 3.5600 -0.7940 -0.0630 C.3 1 UNK 0.0244 7 C4 5.0260 -0.7070 0.3510 C.3 1 UNK 0.0020 8 C5 5.4450 -2.1610 0.5400 C.3 1 UNK 0.0001 9 C6 4.1620 -2.9370 0.8450 C.3 1 UNK 0.0001 10 C7 3.0350 -1.9100 0.8340 C.3 1 UNK 0.0020 11 C8 2.8110 0.5150 0.1080 C.3 1 UNK 0.1274 12 H -1.8750 0.3370 0.1780 H 1 UNK 0.0662 @BOND 1 1 2 ar 2 1 11 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 6 11 1 9 6 7 1 10 6 10 1 11 7 8 1 12 8 9 1 13 9 10 1 @MOLECULE FDBF03760_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3390 0.3610 -0.2660 N.ar 1 UNK -0.2553 2 N1 1.0000 0.0270 -1.5230 N.ar 1 UNK -0.1680 3 C -0.3340 -0.0170 -1.4760 C.ar 1 UNK 0.1217 4 C1 -0.8430 0.2850 -0.1990 C.ar 1 UNK 0.0427 5 C2 0.2710 0.5270 0.5670 C.ar 1 UNK 0.0963 6 C3 3.5600 -0.7940 -0.0630 C.3 1 UNK 0.0185 7 C4 5.0260 -0.7070 0.3510 C.3 1 UNK 0.0016 8 C5 5.4450 -2.1610 0.5400 C.3 1 UNK 0.0001 9 C6 4.1620 -2.9370 0.8450 C.3 1 UNK 0.0001 10 C7 3.0350 -1.9100 0.8340 C.3 1 UNK 0.0016 11 C8 2.8110 0.5150 0.1080 C.3 1 UNK 0.0836 12 H 3.2970 1.3240 -0.4570 H 1 UNK 0.0572 @BOND 1 1 2 ar 2 1 11 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 11 1 8 6 7 1 9 6 10 1 10 7 8 1 11 8 9 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF03761_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4950 1.6530 -0.6860 C.3 1 UNK 0.1317 2 N 2.3180 3.9810 -0.3310 N.1 1 UNK -0.1958 3 C1 2.8360 2.9540 -0.4880 C.1 1 UNK 0.0753 4 N1 1.3390 0.3610 -0.2660 N.ar 1 UNK -0.2489 5 N2 1.0000 0.0270 -1.5230 N.ar 1 UNK -0.1683 6 C2 -0.3340 -0.0170 -1.4760 C.ar 1 UNK 0.1133 7 C3 -0.8430 0.2850 -0.1990 C.ar 1 UNK -0.0053 8 C4 0.2710 0.5270 0.5670 C.ar 1 UNK 0.0883 9 C5 2.8110 0.5150 0.1080 C.3 1 UNK 0.1436 10 H -1.8750 0.3370 0.1780 H 1 UNK 0.0662 @BOND 1 1 3 1 2 1 9 1 3 2 3 3 4 4 5 ar 5 4 9 1 6 4 8 ar 7 5 6 ar 8 6 7 ar 9 7 10 1 10 7 8 ar @MOLECULE FDBF03761_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4950 1.6530 -0.6860 C.3 1 UNK 0.1253 2 N 2.3180 3.9810 -0.3310 N.1 1 UNK -0.1958 3 C1 2.8360 2.9540 -0.4880 C.1 1 UNK 0.0749 4 N1 1.3390 0.3610 -0.2660 N.ar 1 UNK -0.2542 5 N2 1.0000 0.0270 -1.5230 N.ar 1 UNK -0.1680 6 C2 -0.3340 -0.0170 -1.4760 C.ar 1 UNK 0.1217 7 C3 -0.8430 0.2850 -0.1990 C.ar 1 UNK 0.0427 8 C4 0.2710 0.5270 0.5670 C.ar 1 UNK 0.0963 9 C5 2.8110 0.5150 0.1080 C.3 1 UNK 0.0988 10 H 3.3540 -0.4330 -0.0160 H 1 UNK 0.0583 @BOND 1 1 3 1 2 1 9 1 3 2 3 3 4 4 5 ar 5 4 9 1 6 4 8 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF03762_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4950 1.6530 -0.6860 C.3 1 UNK 0.1012 2 N 2.3180 3.9810 -0.3310 N.1 1 UNK -0.1959 3 C1 2.8360 2.9540 -0.4880 C.1 1 UNK 0.0728 4 C2 3.5600 -0.7940 -0.0630 C.3 1 UNK -0.0029 5 C3 5.0260 -0.7070 0.3510 C.3 1 UNK -0.0003 6 C4 5.4450 -2.1610 0.5400 C.3 1 UNK -0.0000 7 C5 4.1620 -2.9370 0.8450 C.3 1 UNK -0.0000 8 C6 3.0350 -1.9100 0.8340 C.3 1 UNK -0.0003 9 C7 2.8110 0.5150 0.1080 C.3 1 UNK -0.0073 10 H 1.7500 0.4040 -0.1610 H 1 UNK 0.0326 @BOND 1 1 3 1 2 1 9 1 3 2 3 3 4 4 9 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF03763_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4700 1.2090 1.2990 N.ar 1 UNK -0.2323 2 C -2.1850 0.3530 0.2910 C.ar 1 UNK 0.0414 3 C1 -3.1990 -0.4400 -0.2450 C.ar 1 UNK 0.0472 4 C2 -4.4650 -0.2900 0.3090 C.ar 1 UNK 0.1649 5 N1 -5.3140 -1.1440 -0.3430 N.ar 1 UNK -0.2250 6 C3 -4.6210 -1.8350 -1.3030 C.ar 1 UNK 0.1007 7 C4 -3.3070 -1.4200 -1.2650 C.ar 1 UNK 0.0246 8 N2 -4.8110 0.5400 1.3080 N.ar 1 UNK -0.2049 9 C5 -3.7480 1.2490 1.7390 C.ar 1 UNK 0.1997 10 H -1.1530 0.3010 -0.0860 H 1 UNK 0.0838 @BOND 1 1 2 ar 2 1 9 ar 3 2 3 ar 4 2 10 1 5 3 7 ar 6 3 4 ar 7 4 5 ar 8 4 8 ar 9 5 6 ar 10 6 7 ar 11 8 9 ar @MOLECULE FDBF03764_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1150 -3.7520 1.0390 S.3 1 UNK 0.0844 2 O 0.2000 -4.9030 1.9200 O.3 1 UNK -0.0562 3 O1 0.8650 -3.7160 -0.2000 O.3 1 UNK -0.0562 4 N -1.5480 -3.4000 0.7630 N.pl3 1 UNK -0.0991 5 F -2.5440 -0.8750 1.3710 F 1 UNK -0.2033 6 C -2.3750 -1.2010 0.0810 C.ar 1 UNK 0.1511 7 C1 -2.6960 -0.2840 -0.9200 C.ar 1 UNK 0.0114 8 C2 -2.5190 -0.6250 -2.2610 C.ar 1 UNK 0.1346 9 F1 -2.8240 0.2480 -3.2310 F 1 UNK -0.2047 10 C3 -2.0220 -1.8830 -2.6010 C.ar 1 UNK 0.0305 11 C4 -1.7010 -2.8000 -1.6010 C.ar 1 UNK 0.0226 12 C5 -1.8770 -2.4590 -0.2590 C.ar 1 UNK 0.1173 13 H -3.0870 0.7080 -0.6510 H 1 UNK 0.0676 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 4 12 1 5 5 6 1 6 6 7 ar 7 6 12 ar 8 7 8 ar 9 7 13 1 10 8 9 1 11 8 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03765_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3680 1.3500 -0.9940 O.2 1 UNK -0.2956 2 C -3.2320 1.0730 -0.5520 C.2 1 UNK 0.1530 3 N -2.0940 3.6580 1.6920 N.ar 1 UNK -0.2250 4 C1 -0.8750 3.2050 1.2630 C.ar 1 UNK 0.1624 5 N1 0.3140 3.6940 1.6630 N.ar 1 UNK -0.2251 6 C2 1.3640 3.0670 1.0850 C.ar 1 UNK 0.1006 7 C3 1.2880 2.0250 0.1700 C.ar 1 UNK 0.0208 8 C4 0.0320 1.5560 -0.2100 C.ar 1 UNK 0.0048 9 C5 -1.0960 2.1700 0.3590 C.ar 1 UNK 0.0398 10 C6 -2.5030 2.0100 0.2540 C.ar 1 UNK 0.0529 11 C7 -3.0910 2.9390 1.0850 C.ar 1 UNK 0.1032 12 H -2.8400 0.0810 -0.8210 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 12 1 3 2 10 1 4 3 11 ar 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03765_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3680 1.3500 -0.9940 O.2 1 UNK -0.2831 2 C -3.2320 1.0730 -0.5520 C.2 1 UNK 0.2358 3 N -2.0940 3.6580 1.6920 N.ar 1 UNK -0.2250 4 C1 -0.8750 3.2050 1.2630 C.ar 1 UNK 0.1624 5 N1 0.3140 3.6940 1.6630 N.ar 1 UNK -0.2257 6 C2 1.3640 3.0670 1.0850 C.ar 1 UNK 0.0922 7 C3 1.2880 2.0250 0.1700 C.ar 1 UNK -0.0257 8 C4 0.0320 1.5560 -0.2100 C.ar 1 UNK -0.0036 9 C5 -1.0960 2.1700 0.3590 C.ar 1 UNK 0.0399 10 C6 -2.5030 2.0100 0.2540 C.ar 1 UNK 0.0643 11 C7 -3.0910 2.9390 1.0850 C.ar 1 UNK 0.1039 12 H 2.2020 1.5760 -0.2470 H 1 UNK 0.0646 @BOND 1 1 2 2 2 2 10 1 3 3 11 ar 4 3 4 ar 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03766_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3680 1.3500 -0.9940 O.2 1 UNK -0.2955 2 C -3.2320 1.0730 -0.5520 C.2 1 UNK 0.1558 3 F -2.5440 -0.8750 1.3710 F 1 UNK -0.2040 4 C1 -2.3750 -1.2010 0.0810 C.ar 1 UNK 0.1447 5 C2 -2.6960 -0.2840 -0.9200 C.ar 1 UNK 0.0857 6 C3 -2.5190 -0.6250 -2.2610 C.ar 1 UNK 0.1447 7 F1 -2.8240 0.2480 -3.2310 F 1 UNK -0.2040 8 C4 -2.0220 -1.8830 -2.6010 C.ar 1 UNK 0.0299 9 C5 -1.7010 -2.8000 -1.6010 C.ar 1 UNK 0.0046 10 C6 -1.8770 -2.4590 -0.2590 C.ar 1 UNK 0.0299 11 H -2.6730 1.7920 0.0660 H 1 UNK 0.1083 @BOND 1 1 2 2 2 2 5 1 3 2 11 1 4 3 4 1 5 4 5 ar 6 4 10 ar 7 5 6 ar 8 6 7 1 9 6 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03766_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3680 1.3500 -0.9940 O.2 1 UNK -0.2830 2 C -3.2320 1.0730 -0.5520 C.2 1 UNK 0.2386 3 F -2.5440 -0.8750 1.3710 F 1 UNK -0.2046 4 C1 -2.3750 -1.2010 0.0810 C.ar 1 UNK 0.1377 5 C2 -2.6960 -0.2840 -0.9200 C.ar 1 UNK 0.0964 6 C3 -2.5190 -0.6250 -2.2610 C.ar 1 UNK 0.1454 7 F1 -2.8240 0.2480 -3.2310 F 1 UNK -0.2040 8 C4 -2.0220 -1.8830 -2.6010 C.ar 1 UNK 0.0293 9 C5 -1.7010 -2.8000 -1.6010 C.ar 1 UNK -0.0038 10 C6 -1.8770 -2.4590 -0.2590 C.ar 1 UNK -0.0172 11 H -1.6240 -3.1840 0.5280 H 1 UNK 0.0653 @BOND 1 1 2 2 2 2 5 1 3 3 4 1 4 4 5 ar 5 4 10 ar 6 5 6 ar 7 6 7 1 8 6 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 1 @MOLECULE FDBF03767_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1150 -3.7520 1.0390 S.O2 1 UNK 0.0522 2 O 0.2000 -4.9030 1.9200 O.2 1 UNK -0.1563 3 O1 0.8650 -3.7160 -0.2000 O.2 1 UNK -0.1563 4 N -1.5480 -3.4000 0.7630 N.pl3 1 UNK -0.1015 5 F -2.5440 -0.8750 1.3710 F 1 UNK -0.2027 6 C -2.3750 -1.2010 0.0810 C.ar 1 UNK 0.1589 7 C1 -2.6960 -0.2840 -0.9200 C.ar 1 UNK 0.0606 8 C2 -2.5190 -0.6250 -2.2610 C.ar 1 UNK 0.1425 9 F1 -2.8240 0.2480 -3.2310 F 1 UNK -0.2041 10 C3 -2.0220 -1.8830 -2.6010 C.ar 1 UNK 0.0312 11 C4 -1.7010 -2.8000 -1.6010 C.ar 1 UNK 0.0226 12 C5 -1.8770 -2.4590 -0.2590 C.ar 1 UNK 0.1178 13 H 0.4030 -2.8730 1.6340 H 1 UNK 0.2351 @BOND 1 1 3 2 2 1 4 1 3 1 13 1 4 1 2 2 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 12 ar 9 7 8 ar 10 8 9 1 11 8 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03767_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1150 -3.7520 1.0390 S.O2 1 UNK 0.0751 2 O 0.2000 -4.9030 1.9200 O.2 1 UNK -0.1528 3 O1 0.8650 -3.7160 -0.2000 O.2 1 UNK -0.1528 4 N -1.5480 -3.4000 0.7630 N.pl3 1 UNK -0.0983 5 F -2.5440 -0.8750 1.3710 F 1 UNK -0.2033 6 C -2.3750 -1.2010 0.0810 C.ar 1 UNK 0.1511 7 C1 -2.6960 -0.2840 -0.9200 C.ar 1 UNK 0.0114 8 C2 -2.5190 -0.6250 -2.2610 C.ar 1 UNK 0.1346 9 F1 -2.8240 0.2480 -3.2310 F 1 UNK -0.2047 10 C3 -2.0220 -1.8830 -2.6010 C.ar 1 UNK 0.0305 11 C4 -1.7010 -2.8000 -1.6010 C.ar 1 UNK 0.0226 12 C5 -1.8770 -2.4590 -0.2590 C.ar 1 UNK 0.1175 13 C6 0.5810 -2.3310 2.0010 C.3 1 UNK 0.2016 14 H -3.0870 0.7080 -0.6510 H 1 UNK 0.0676 @BOND 1 1 3 2 2 1 4 1 3 1 2 2 4 1 13 1 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 12 ar 9 7 8 ar 10 7 14 1 11 8 9 1 12 8 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03767_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1150 -3.7520 1.0390 S.O2 1 UNK 0.0692 2 O 0.2000 -4.9030 1.9200 O.2 1 UNK -0.1532 3 O1 0.8650 -3.7160 -0.2000 O.2 1 UNK -0.1532 4 N -1.5480 -3.4000 0.7630 N.pl3 1 UNK -0.0987 5 F -2.5440 -0.8750 1.3710 F 1 UNK -0.2027 6 C -2.3750 -1.2010 0.0810 C.ar 1 UNK 0.1590 7 C1 -2.6960 -0.2840 -0.9200 C.ar 1 UNK 0.0606 8 C2 -2.5190 -0.6250 -2.2610 C.ar 1 UNK 0.1425 9 F1 -2.8240 0.2480 -3.2310 F 1 UNK -0.2041 10 C3 -2.0220 -1.8830 -2.6010 C.ar 1 UNK 0.0312 11 C4 -1.7010 -2.8000 -1.6010 C.ar 1 UNK 0.0226 12 C5 -1.8770 -2.4590 -0.2590 C.ar 1 UNK 0.1181 13 C6 0.5810 -2.3310 2.0010 C.3 1 UNK 0.1490 14 H 1.6430 -2.3700 2.2860 H 1 UNK 0.0596 @BOND 1 1 3 2 2 1 4 1 3 1 2 2 4 1 13 1 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 12 ar 9 7 8 ar 10 8 9 1 11 8 10 ar 12 10 11 ar 13 11 12 ar 14 13 14 1 @MOLECULE FDBF03767_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.3800 2.1560 -0.1790 F 1 UNK -0.2027 2 C -0.5080 1.3460 0.8830 C.ar 1 UNK 0.1567 3 C1 0.5590 0.5450 1.2900 C.ar 1 UNK 0.0310 4 C2 0.4200 -0.2940 2.3950 C.ar 1 UNK 0.0024 5 C3 -0.7870 -0.3330 3.0930 C.ar 1 UNK 0.0015 6 C4 -1.8550 0.4670 2.6860 C.ar 1 UNK 0.0203 7 C5 -1.7150 1.3060 1.5810 C.ar 1 UNK 0.1177 8 S -4.2240 1.3650 0.5410 S.O2 1 UNK 0.0522 9 O -5.0460 2.3640 -0.1140 O.2 1 UNK -0.1563 10 O1 -4.8080 0.4970 1.5460 O.2 1 UNK -0.1563 11 N -2.8100 2.1240 1.1680 N.pl3 1 UNK -0.1015 12 H -3.8050 0.7270 -0.2510 H 1 UNK 0.2351 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 11 1 9 8 12 1 10 8 9 2 11 8 11 1 12 8 10 2 @MOLECULE FDBF03768_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0940 3.6580 1.6920 N.ar 1 UNK -0.2257 2 C -0.8750 3.2050 1.2630 C.ar 1 UNK 0.1617 3 N1 0.3140 3.6940 1.6630 N.ar 1 UNK -0.2251 4 C1 1.3640 3.0670 1.0850 C.ar 1 UNK 0.1006 5 C2 1.2880 2.0250 0.1700 C.ar 1 UNK 0.0208 6 C3 0.0320 1.5560 -0.2100 C.ar 1 UNK 0.0041 7 C4 -1.0960 2.1700 0.3590 C.ar 1 UNK 0.0296 8 C5 -2.5030 2.0100 0.2540 C.ar 1 UNK -0.0229 9 C6 -3.0910 2.9390 1.0850 C.ar 1 UNK 0.0923 10 H -3.0620 1.2920 -0.3640 H 1 UNK 0.0647 @BOND 1 1 9 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 10 1 11 8 9 ar @MOLECULE FDBF03768_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0940 3.6580 1.6920 N.ar 1 UNK -0.2251 2 C -0.8750 3.2050 1.2630 C.ar 1 UNK 0.1623 3 N1 0.3140 3.6940 1.6630 N.ar 1 UNK -0.2257 4 C1 1.3640 3.0670 1.0850 C.ar 1 UNK 0.0922 5 C2 1.2880 2.0250 0.1700 C.ar 1 UNK -0.0257 6 C3 0.0320 1.5560 -0.2100 C.ar 1 UNK -0.0037 7 C4 -1.0960 2.1700 0.3590 C.ar 1 UNK 0.0368 8 C5 -2.5030 2.0100 0.2540 C.ar 1 UNK 0.0237 9 C6 -3.0910 2.9390 1.0850 C.ar 1 UNK 0.1007 10 H 2.2020 1.5760 -0.2470 H 1 UNK 0.0646 @BOND 1 1 9 ar 2 1 2 ar 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03769_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3850 -0.4780 -1.1310 N.ar 1 UNK -0.2310 2 C -3.3780 0.8310 -0.8280 C.ar 1 UNK 0.1345 3 N1 -4.1220 1.4680 0.0850 N.ar 1 UNK -0.2353 4 C1 -4.9680 0.6690 0.7630 C.ar 1 UNK 0.0621 5 C2 -5.0790 -0.7020 0.5520 C.ar 1 UNK 0.0313 6 C3 -4.2420 -1.2470 -0.4350 C.ar 1 UNK 0.0837 7 C4 -4.3250 -2.6160 -0.6750 C.ar 1 UNK 0.0192 8 C5 -5.2090 -3.4310 0.0380 C.ar 1 UNK 0.0015 9 C6 -6.0330 -2.8800 1.0130 C.ar 1 UNK 0.0001 10 C7 -5.9710 -1.5150 1.2730 C.ar 1 UNK 0.0027 11 C8 -5.8030 1.3720 1.7850 C.3 1 UNK 0.0522 12 C9 -2.4190 1.6820 -1.6090 C.3 1 UNK 0.0397 13 H -1.4360 1.7480 -1.1210 H 1 UNK 0.0394 @BOND 1 1 2 ar 2 1 6 ar 3 2 12 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 5 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 12 13 1 @MOLECULE FDBF03770_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3850 -0.4780 -1.1310 N.ar 1 UNK -0.2348 2 C -3.3780 0.8310 -0.8280 C.ar 1 UNK 0.1169 3 N1 -4.1220 1.4680 0.0850 N.ar 1 UNK -0.2390 4 C1 -4.9680 0.6690 0.7630 C.ar 1 UNK 0.0618 5 C2 -5.0790 -0.7020 0.5520 C.ar 1 UNK 0.0313 6 C3 -4.2420 -1.2470 -0.4350 C.ar 1 UNK 0.0834 7 C4 -4.3250 -2.6160 -0.6750 C.ar 1 UNK 0.0192 8 C5 -5.2090 -3.4310 0.0380 C.ar 1 UNK 0.0015 9 C6 -6.0330 -2.8800 1.0130 C.ar 1 UNK 0.0001 10 C7 -5.9710 -1.5150 1.2730 C.ar 1 UNK 0.0027 11 C8 -5.8030 1.3720 1.7850 C.3 1 UNK 0.0522 12 H -2.6750 1.4540 -1.4000 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 6 ar 3 2 12 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 5 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar @MOLECULE FDBF03771_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK -0.0217 2 C1 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0218 3 C2 11.2850 -4.2510 0.1560 C.ar 1 UNK -0.0223 4 C3 11.9470 -4.4330 -1.0610 C.ar 1 UNK -0.0012 5 C4 13.2590 -4.9130 -1.0770 C.ar 1 UNK 0.0366 6 C5 13.9300 -5.1860 0.1200 C.ar 1 UNK 0.1385 7 C6 13.2770 -4.9730 1.3360 C.ar 1 UNK 0.0366 8 C7 11.9590 -4.5140 1.3540 C.ar 1 UNK -0.0012 9 O 15.2410 -5.6670 0.1190 O.3 1 UNK -0.4755 10 C8 15.8440 -5.7890 -1.1740 C.3 1 UNK 0.2055 11 C9 17.2550 -6.3870 -1.0260 C.3 1 UNK 0.0512 12 H 9.0700 -5.3200 -1.1410 H 1 UNK 0.0316 @BOND 1 1 12 1 2 1 2 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 9 1 9 6 7 ar 10 7 8 ar 11 9 10 1 12 10 11 1 @MOLECULE FDBF03774_H_1 5 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8870 -10.9530 -0.5800 C.3 1 UNK 0.0059 2 C1 6.6020 -10.7750 0.2510 C.3 1 UNK 0.1406 3 C2 5.5300 -11.8340 -0.2480 C.3 1 UNK 0.1711 4 O 6.3050 -11.9760 0.9120 O.3 1 UNK -0.3514 5 H 8.7730 -10.8990 0.0700 H 1 UNK 0.0338 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 4 1 5 3 4 1 @MOLECULE FDBF03774_H_2 5 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2920 -1.2640 0.2680 O.3 1 UNK -0.3583 2 C -0.3660 -0.7310 -0.6920 C.3 1 UNK 0.1208 3 C1 -1.7230 -0.1170 -0.4770 C.3 1 UNK 0.1379 4 C2 -1.8930 1.1140 0.3270 C.3 1 UNK 0.0343 5 H 0.4990 -0.1880 -0.2820 H 1 UNK 0.0653 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 2 5 1 5 3 4 1 @MOLECULE FDBF03774_H_3 5 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 19.1830 -10.0730 1.6660 C.3 1 UNK 0.1020 2 O 20.3630 -10.2730 2.3960 O.3 1 UNK -0.3577 3 C1 19.4210 -11.2770 2.6710 C.3 1 UNK 0.1646 4 C2 18.1080 -9.1280 2.2340 C.3 1 UNK 0.0279 5 H 19.1260 -10.4510 0.6340 H 1 UNK 0.0633 @BOND 1 1 5 1 2 1 4 1 3 1 2 1 4 1 3 1 5 2 3 1 @MOLECULE FDBF03775_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6380 -0.1940 -0.8010 O.2 1 UNK -0.2774 2 C 4.7400 0.3910 0.2730 C.2 1 UNK 0.2237 3 N 3.7350 1.1260 0.9240 N.am 1 UNK -0.1826 4 C1 -1.5980 2.0600 -0.7810 C.3 1 UNK 0.0264 5 C2 -0.1970 1.8140 -0.3330 C.ar 1 UNK -0.0221 6 C3 0.6640 1.0510 -1.1220 C.ar 1 UNK -0.0029 7 C4 1.9740 0.8210 -0.7030 C.ar 1 UNK 0.0163 8 C5 2.4240 1.3550 0.5040 C.ar 1 UNK 0.0731 9 C6 1.5630 2.1180 1.2930 C.ar 1 UNK 0.0163 10 C7 0.2530 2.3480 0.8740 C.ar 1 UNK -0.0029 11 C8 -2.5640 0.9790 -0.2770 C.3 1 UNK 0.0050 12 H 5.6720 0.3930 0.8570 H 1 UNK 0.1273 @BOND 1 1 2 2 2 2 12 1 3 2 3 am 4 3 8 1 5 4 5 1 6 4 11 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03775_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6380 -0.1940 -0.8010 O.2 1 UNK -0.2629 2 C 4.7400 0.3910 0.2730 C.2 1 UNK 0.3247 3 N 3.7350 1.1260 0.9240 N.am 1 UNK -0.1715 4 C1 -1.5980 2.0600 -0.7810 C.3 1 UNK 0.0218 5 C2 -0.1970 1.8140 -0.3330 C.ar 1 UNK -0.0224 6 C3 0.6640 1.0510 -1.1220 C.ar 1 UNK -0.0029 7 C4 1.9740 0.8210 -0.7030 C.ar 1 UNK 0.0163 8 C5 2.4240 1.3550 0.5040 C.ar 1 UNK 0.0738 9 C6 1.5630 2.1180 1.2930 C.ar 1 UNK 0.0163 10 C7 0.2530 2.3480 0.8740 C.ar 1 UNK -0.0029 11 C8 -2.5640 0.9790 -0.2770 C.3 1 UNK -0.0217 12 H -3.5910 1.1580 -0.6280 H 1 UNK 0.0316 @BOND 1 1 2 2 2 2 3 am 3 3 8 1 4 4 5 1 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF03776_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6380 -0.1940 -0.8010 O.2 1 UNK -0.2733 2 C 4.7400 0.3910 0.2730 C.2 1 UNK 0.2413 3 N 3.7350 1.1260 0.9240 N.am 1 UNK -0.1795 4 C1 6.0300 0.3930 1.0820 C.3 1 UNK 0.0612 5 C2 -1.5980 2.0600 -0.7810 C.3 1 UNK 0.0310 6 C3 -0.1970 1.8140 -0.3330 C.ar 1 UNK -0.0218 7 C4 0.6640 1.0510 -1.1220 C.ar 1 UNK -0.0029 8 C5 1.9740 0.8210 -0.7030 C.ar 1 UNK 0.0163 9 C6 2.4240 1.3550 0.5040 C.ar 1 UNK 0.0733 10 C7 1.5630 2.1180 1.2930 C.ar 1 UNK 0.0163 11 C8 0.2530 2.3480 0.8740 C.ar 1 UNK -0.0029 12 H 6.8470 -0.1430 0.5780 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 9 1 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03776_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6380 -0.1940 -0.8010 O.2 1 UNK -0.2730 2 C 4.7400 0.3910 0.2730 C.2 1 UNK 0.2461 3 N 3.7350 1.1260 0.9240 N.am 1 UNK -0.1792 4 C1 6.0300 0.3930 1.0820 C.3 1 UNK 0.0968 5 C2 -1.5980 2.0600 -0.7810 C.3 1 UNK 0.0002 6 C3 -0.1970 1.8140 -0.3330 C.ar 1 UNK -0.0264 7 C4 0.6640 1.0510 -1.1220 C.ar 1 UNK -0.0032 8 C5 1.9740 0.8210 -0.7030 C.ar 1 UNK 0.0163 9 C6 2.4240 1.3550 0.5040 C.ar 1 UNK 0.0733 10 C7 1.5630 2.1180 1.2930 C.ar 1 UNK 0.0163 11 C8 0.2530 2.3480 0.8740 C.ar 1 UNK -0.0032 12 H -2.2900 1.2850 -0.4200 H 1 UNK 0.0361 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 9 1 5 5 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03777_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.2200 -0.6040 -0.2070 C.ar 1 UNK 0.0091 2 C1 -7.4600 -1.7480 -0.9690 C.ar 1 UNK -0.0018 3 C2 -8.3380 -2.7250 -0.5030 C.ar 1 UNK -0.0002 4 C3 -8.9780 -2.5590 0.7260 C.ar 1 UNK -0.0000 5 C4 -8.7390 -1.4160 1.4880 C.ar 1 UNK -0.0002 6 C5 -7.8600 -0.4380 1.0210 C.ar 1 UNK -0.0018 7 N -3.9260 1.2170 -0.7430 N.3 1 UNK -0.2196 8 O -6.7150 1.7240 -0.2340 O.3 1 UNK -0.2167 9 C6 -6.2670 0.4560 -0.7140 C.3 1 UNK 0.1915 10 C7 -2.5640 0.9790 -0.2770 C.3 1 UNK 0.0631 11 C8 -4.8310 0.1890 -0.2480 C.3 1 UNK 0.1257 12 H -1.8720 1.7540 -0.6380 H 1 UNK 0.0510 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 11 1 10 8 9 1 11 9 11 1 12 10 12 1 @MOLECULE FDBF03779_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0300 0.3930 1.0820 C.3 1 UNK 0.0612 2 O 4.6380 -0.1940 -0.8010 O.2 1 UNK -0.2733 3 C1 4.7400 0.3910 0.2730 C.2 1 UNK 0.2413 4 N 3.7350 1.1260 0.9240 N.am 1 UNK -0.1795 5 C2 -1.5980 2.0600 -0.7810 C.3 1 UNK 0.0264 6 C3 -0.1970 1.8140 -0.3330 C.ar 1 UNK -0.0221 7 C4 0.6640 1.0510 -1.1220 C.ar 1 UNK -0.0029 8 C5 1.9740 0.8210 -0.7030 C.ar 1 UNK 0.0163 9 C6 2.4240 1.3550 0.5040 C.ar 1 UNK 0.0733 10 C7 1.5630 2.1180 1.2930 C.ar 1 UNK 0.0163 11 C8 0.2530 2.3480 0.8740 C.ar 1 UNK -0.0029 12 C9 -2.5640 0.9790 -0.2770 C.3 1 UNK 0.0050 13 H 6.8470 -0.1430 0.5780 H 1 UNK 0.0410 @BOND 1 1 3 1 2 1 13 1 3 2 3 2 4 3 4 am 5 4 9 1 6 5 6 1 7 5 12 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03779_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0300 0.3930 1.0820 C.3 1 UNK 0.0968 2 O 4.6380 -0.1940 -0.8010 O.2 1 UNK -0.2730 3 C1 4.7400 0.3910 0.2730 C.2 1 UNK 0.2461 4 N 3.7350 1.1260 0.9240 N.am 1 UNK -0.1792 5 C2 -1.5980 2.0600 -0.7810 C.3 1 UNK 0.0218 6 C3 -0.1970 1.8140 -0.3330 C.ar 1 UNK -0.0224 7 C4 0.6640 1.0510 -1.1220 C.ar 1 UNK -0.0029 8 C5 1.9740 0.8210 -0.7030 C.ar 1 UNK 0.0163 9 C6 2.4240 1.3550 0.5040 C.ar 1 UNK 0.0733 10 C7 1.5630 2.1180 1.2930 C.ar 1 UNK 0.0163 11 C8 0.2530 2.3480 0.8740 C.ar 1 UNK -0.0029 12 C9 -2.5640 0.9790 -0.2770 C.3 1 UNK -0.0217 13 H -3.5910 1.1580 -0.6280 H 1 UNK 0.0316 @BOND 1 1 3 1 2 2 3 2 3 3 4 am 4 4 9 1 5 5 6 1 6 5 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 @MOLECULE FDBF03781_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8910 0.1120 0.5830 N.3 1 UNK -0.2960 2 C 0.9340 0.6170 1.9530 C.3 1 UNK 0.0859 3 O -3.8390 -1.1860 1.2330 O.2 1 UNK -0.2649 4 C1 -3.8760 -0.2700 0.4070 C.2 1 UNK 0.3030 5 N1 -2.7860 0.5390 0.0850 N.am 1 UNK -0.2710 6 C2 -1.5250 0.3790 0.8140 C.3 1 UNK 0.1095 7 C3 -0.3480 0.2330 -0.1540 C.3 1 UNK 0.0741 8 C4 -0.2790 1.3940 -1.1690 C.3 1 UNK 0.0178 9 C5 -1.6400 1.5220 -1.8770 C.3 1 UNK 0.0229 10 C6 -2.8070 1.6340 -0.8940 C.3 1 UNK 0.0939 11 C7 0.1440 2.7330 -0.5510 C.3 1 UNK 0.0015 12 H 1.7780 -0.3570 0.1330 H 1 UNK 0.1233 @BOND 1 1 7 1 2 1 12 1 3 1 2 1 4 3 4 2 5 4 5 am 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 11 1 12 9 10 1 @MOLECULE FDBF03781_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8910 0.1120 0.5830 N.3 1 UNK -0.2162 2 C 0.9340 0.6170 1.9530 C.3 1 UNK 0.1075 3 O -3.8390 -1.1860 1.2330 O.2 1 UNK -0.2793 4 C1 -3.8760 -0.2700 0.4070 C.2 1 UNK 0.2037 5 N1 -2.7860 0.5390 0.0850 N.am 1 UNK -0.2812 6 C2 -1.5250 0.3790 0.8140 C.3 1 UNK 0.1104 7 C3 -0.3480 0.2330 -0.1540 C.3 1 UNK 0.0926 8 C4 -0.2790 1.3940 -1.1690 C.3 1 UNK 0.0194 9 C5 -1.6400 1.5220 -1.8770 C.3 1 UNK 0.0229 10 C6 -2.8070 1.6340 -0.8940 C.3 1 UNK 0.0932 11 C7 0.1440 2.7330 -0.5510 C.3 1 UNK 0.0015 12 H -4.8180 -0.0640 -0.1230 H 1 UNK 0.1254 @BOND 1 1 7 1 2 1 2 1 3 3 4 2 4 4 12 1 5 4 5 am 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 11 1 12 9 10 1 @MOLECULE FDBF03785_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2047 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1356 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK -0.0173 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK -0.0028 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK 0.0416 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK 0.1979 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK 0.0710 8 O -4.4260 2.2980 0.2140 O.3 1 UNK -0.2865 9 H 0.4890 0.6810 -0.5590 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 @MOLECULE FDBF03785_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2041 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1432 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK 0.0298 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK 0.0054 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK 0.0368 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK 0.1359 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK 0.0662 8 O -4.4260 2.2980 0.2140 O.3 1 UNK -0.5054 9 H -5.2360 1.5770 0.0290 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 9 8 9 1 @MOLECULE FDBF03786_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2028 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1548 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK 0.1023 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK 0.0183 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK -0.0069 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK -0.0427 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK 0.0227 8 O 1.8910 1.3940 1.2890 O.2 1 UNK -0.2471 9 C6 1.9000 0.7870 0.2230 C.2 1 UNK 0.3632 10 N 3.0460 0.1850 -0.3520 N.am 1 UNK -0.0676 11 N1 0.7850 0.5840 -0.6050 N.am 1 UNK -0.1573 12 H -4.1810 2.2170 0.1750 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 12 1 10 8 9 2 11 9 11 am 12 9 10 am @MOLECULE FDBF03786_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2028 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1554 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK 0.1023 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK 0.0189 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK 0.0015 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK 0.0024 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK 0.0310 8 O 1.8910 1.3940 1.2890 O.2 1 UNK -0.2491 9 C6 1.9000 0.7870 0.2230 C.2 1 UNK 0.3401 10 N 3.0460 0.1850 -0.3520 N.am 1 UNK -0.2153 11 N1 0.7850 0.5840 -0.6050 N.am 1 UNK -0.1589 12 H 4.0750 0.1580 0.0360 H 1 UNK 0.1745 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 11 am 11 9 10 am 12 10 12 1 @MOLECULE FDBF03787_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2047 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1354 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK -0.0173 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK -0.0030 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK 0.0370 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK 0.1475 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK 0.0665 8 O -4.4260 2.2980 0.2140 O.3 1 UNK -0.4533 9 N -7.4900 -0.4220 -0.4810 N.ar 1 UNK -0.2421 10 C6 -6.3760 -0.7640 0.2050 C.ar 1 UNK 0.1020 11 C7 -5.3270 0.1050 0.4620 C.ar 1 UNK 0.0581 12 C8 -5.4460 1.3910 -0.0180 C.ar 1 UNK 0.1484 13 C9 -6.5590 1.7960 -0.7240 C.ar 1 UNK 0.0581 14 C10 -7.5520 0.8520 -0.9290 C.ar 1 UNK 0.1020 15 H 0.4890 0.6810 -0.5590 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 15 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 8 12 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03787_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2041 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1432 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK 0.0298 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK 0.0054 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK 0.0376 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK 0.1475 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK 0.0671 8 O -4.4260 2.2980 0.2140 O.3 1 UNK -0.4533 9 N -7.4900 -0.4220 -0.4810 N.ar 1 UNK -0.2520 10 C6 -6.3760 -0.7640 0.2050 C.ar 1 UNK 0.0397 11 C7 -5.3270 0.1050 0.4620 C.ar 1 UNK 0.0481 12 C8 -5.4460 1.3910 -0.0180 C.ar 1 UNK 0.1477 13 C9 -6.5590 1.7960 -0.7240 C.ar 1 UNK 0.0581 14 C10 -7.5520 0.8520 -0.9290 C.ar 1 UNK 0.1012 15 H -6.3360 -1.8030 0.5640 H 1 UNK 0.0837 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 9 8 12 1 10 9 14 ar 11 9 10 ar 12 10 11 ar 13 10 15 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF03788_H_1 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2028 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1548 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK 0.1023 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK 0.0183 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK -0.0069 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK -0.0427 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK 0.0227 8 Cl 8.5640 0.0660 1.7640 Cl 1 UNK -0.0822 9 C6 6.9600 0.0850 1.1240 C.ar 1 UNK 0.0578 10 C7 6.6570 -0.5320 -0.0890 C.ar 1 UNK 0.0127 11 C8 5.3520 -0.4990 -0.5820 C.ar 1 UNK 0.0175 12 C9 4.3510 0.1510 0.1400 C.ar 1 UNK 0.0750 13 C10 4.6540 0.7670 1.3540 C.ar 1 UNK 0.0175 14 C11 5.9590 0.7340 1.8460 C.ar 1 UNK 0.0127 15 O 1.8910 1.3940 1.2890 O.2 1 UNK -0.2484 16 C12 1.9000 0.7870 0.2230 C.2 1 UNK 0.3478 17 N 3.0460 0.1850 -0.3520 N.am 1 UNK -0.1607 18 N1 0.7850 0.5840 -0.6050 N.am 1 UNK -0.1584 19 H -4.1810 2.2170 0.1750 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 18 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 19 1 10 8 9 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 17 1 16 12 13 ar 17 13 14 ar 18 15 16 2 19 16 18 am 20 16 17 am @MOLECULE FDBF03788_H_2 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2028 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1554 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK 0.1023 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK 0.0189 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK 0.0015 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK 0.0024 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK 0.0310 8 Cl 8.5640 0.0660 1.7640 Cl 1 UNK -0.0829 9 C6 6.9600 0.0850 1.1240 C.ar 1 UNK 0.0500 10 C7 6.6570 -0.5320 -0.0890 C.ar 1 UNK -0.0331 11 C8 5.3520 -0.4990 -0.5820 C.ar 1 UNK 0.0092 12 C9 4.3510 0.1510 0.1400 C.ar 1 UNK 0.0744 13 C10 4.6540 0.7670 1.3540 C.ar 1 UNK 0.0175 14 C11 5.9590 0.7340 1.8460 C.ar 1 UNK 0.0121 15 O 1.8910 1.3940 1.2890 O.2 1 UNK -0.2484 16 C12 1.9000 0.7870 0.2230 C.2 1 UNK 0.3478 17 N 3.0460 0.1850 -0.3520 N.am 1 UNK -0.1607 18 N1 0.7850 0.5840 -0.6050 N.am 1 UNK -0.1584 19 H 7.4260 -1.0500 -0.6810 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 18 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 10 ar 11 9 14 ar 12 10 19 1 13 10 11 ar 14 11 12 ar 15 12 17 1 16 12 13 ar 17 13 14 ar 18 15 16 2 19 16 18 am 20 16 17 am @MOLECULE FDBF03789_H_1 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2170 0.0170 -2.4430 F 1 UNK -0.2047 2 C -1.5150 0.7170 -1.3400 C.ar 1 UNK 0.1354 3 C1 -0.5450 1.0210 -0.3990 C.ar 1 UNK -0.0173 4 C2 -0.8490 1.7430 0.7440 C.ar 1 UNK -0.0030 5 C3 -2.1590 2.1750 0.9500 C.ar 1 UNK 0.0370 6 C4 -3.1470 1.8770 0.0120 C.ar 1 UNK 0.1475 7 C5 -2.8250 1.1480 -1.1330 C.ar 1 UNK 0.0665 8 O -4.4260 2.2980 0.2140 O.3 1 UNK -0.4533 9 O1 -5.3480 -2.5410 1.3370 O.2 1 UNK -0.2667 10 C6 -6.3240 -2.1360 0.6790 C.2 1 UNK 0.2827 11 N -7.4200 -2.9550 0.3810 N.am 1 UNK -0.1985 12 C7 -7.5270 -4.3330 0.8020 C.3 1 UNK 0.1389 13 N1 -7.4900 -0.4220 -0.4810 N.ar 1 UNK -0.2390 14 C8 -6.3760 -0.7640 0.2050 C.ar 1 UNK 0.1392 15 C9 -5.3270 0.1050 0.4620 C.ar 1 UNK 0.0613 16 C10 -5.4460 1.3910 -0.0180 C.ar 1 UNK 0.1485 17 C11 -6.5590 1.7960 -0.7240 C.ar 1 UNK 0.0582 18 C12 -7.5520 0.8520 -0.9290 C.ar 1 UNK 0.1021 19 H 0.4890 0.6810 -0.5590 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 19 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 8 16 1 11 9 10 2 12 10 14 1 13 10 11 am 14 11 12 1 15 13 18 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar @MOLECULE FDBF03790_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0680 -2.3120 -0.6000 C.3 1 UNK 0.2289 2 O 7.0870 -2.9760 -1.8690 O.3 1 UNK -0.2157 3 N 3.3360 -6.2760 0.3180 N.4 1 UNK 0.3909 4 C1 4.5180 -5.4930 0.7270 C.3 1 UNK -0.0286 5 C2 4.1550 -3.9990 0.9090 C.3 1 UNK 0.1487 6 C3 2.6530 -3.8090 0.6080 C.3 1 UNK 0.0339 7 C4 1.8570 -4.7160 1.5690 C.3 1 UNK -0.0188 8 C5 2.2930 -6.1840 1.3570 C.3 1 UNK -0.0728 9 C6 2.3810 -4.2900 -0.8330 C.3 1 UNK -0.0188 10 C7 2.8160 -5.7670 -0.9650 C.3 1 UNK -0.0728 11 C8 3.7280 -7.6830 0.1530 C.3 1 UNK -0.0956 12 O1 4.9230 -3.1800 0.0150 O.3 1 UNK -0.4530 13 C9 6.2230 -3.1410 0.3320 C.2 1 UNK 0.3434 14 O2 6.7050 -3.7190 1.2950 O.2 1 UNK -0.2476 15 H 6.6350 -1.3080 -0.7200 H 1 UNK 0.0780 @BOND 1 1 2 1 2 1 15 1 3 1 13 1 4 3 10 1 5 3 11 1 6 3 4 1 7 3 8 1 8 4 5 1 9 5 12 1 10 5 6 1 11 6 9 1 12 6 7 1 13 7 8 1 14 9 10 1 15 12 13 1 16 13 14 2 @MOLECULE FDBF03790_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0680 -2.3120 -0.6000 C.3 1 UNK 0.2289 2 O 7.0870 -2.9760 -1.8690 O.3 1 UNK -0.2157 3 N 3.3360 -6.2760 0.3180 N.4 1 UNK 0.3909 4 C1 4.5180 -5.4930 0.7270 C.3 1 UNK -0.0286 5 C2 4.1550 -3.9990 0.9090 C.3 1 UNK 0.1487 6 C3 2.6530 -3.8090 0.6080 C.3 1 UNK 0.0339 7 C4 1.8570 -4.7160 1.5690 C.3 1 UNK -0.0188 8 C5 2.2930 -6.1840 1.3570 C.3 1 UNK -0.0728 9 C6 2.3810 -4.2900 -0.8330 C.3 1 UNK -0.0188 10 C7 2.8160 -5.7670 -0.9650 C.3 1 UNK -0.0728 11 C8 3.7280 -7.6830 0.1530 C.3 1 UNK -0.0956 12 O1 4.9230 -3.1800 0.0150 O.3 1 UNK -0.4530 13 C9 6.2230 -3.1410 0.3320 C.2 1 UNK 0.3434 14 O2 6.7050 -3.7190 1.2950 O.2 1 UNK -0.2476 15 H 8.0920 -2.2080 -0.2140 H 1 UNK 0.0780 @BOND 1 1 2 1 2 1 15 1 3 1 13 1 4 3 10 1 5 3 11 1 6 3 4 1 7 3 8 1 8 4 5 1 9 5 12 1 10 5 6 1 11 6 9 1 12 6 7 1 13 7 8 1 14 9 10 1 15 12 13 1 16 13 14 2 @MOLECULE FDBF03790_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1390 2.3010 1.9580 O.3 1 UNK -0.2157 2 C 3.0070 1.4100 0.8450 C.3 1 UNK 0.2289 3 O1 2.1750 -0.7810 0.4040 O.3 1 UNK -0.4493 4 C1 2.4510 0.1040 1.4140 C.2 1 UNK 0.3435 5 O2 2.2530 -0.1120 2.6040 O.2 1 UNK -0.2476 6 N -0.5400 -2.8930 -0.1160 N.3 1 UNK -0.2697 7 C2 0.0940 -1.8970 0.8710 C.3 1 UNK 0.1162 8 C3 1.6190 -2.0300 0.8070 C.3 1 UNK 0.1847 9 C4 2.0260 -3.1350 -0.1800 C.3 1 UNK 0.0444 10 C5 1.3810 -4.4460 0.2770 C.3 1 UNK 0.0210 11 C6 -0.1440 -4.3240 0.2820 C.3 1 UNK 0.0723 12 C7 1.4830 -2.7970 -1.5760 C.3 1 UNK 0.0210 13 C8 -0.0310 -2.5990 -1.5330 C.3 1 UNK 0.0723 14 H 2.2720 1.8410 0.1500 H 1 UNK 0.0780 @BOND 1 1 2 1 2 2 14 1 3 2 4 1 4 3 8 1 5 3 4 1 6 4 5 2 7 6 13 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 12 1 13 9 10 1 14 10 11 1 15 12 13 1 @MOLECULE FDBF03790_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1390 2.3010 1.9580 O.3 1 UNK -0.2076 2 C 3.0070 1.4100 0.8450 C.3 1 UNK 0.2906 3 O1 2.1750 -0.7810 0.4040 O.3 1 UNK -0.4527 4 C1 2.4510 0.1040 1.4140 C.2 1 UNK 0.3508 5 O2 2.2530 -0.1120 2.6040 O.2 1 UNK -0.2472 6 N -0.5400 -2.8930 -0.1160 N.4 1 UNK 0.3894 7 C2 0.0940 -1.8970 0.8710 C.3 1 UNK -0.0328 8 C3 1.6190 -2.0300 0.8070 C.3 1 UNK 0.1482 9 C4 2.0260 -3.1350 -0.1800 C.3 1 UNK 0.0339 10 C5 1.3810 -4.4460 0.2770 C.3 1 UNK -0.0194 11 C6 -0.1440 -4.3240 0.2820 C.3 1 UNK -0.0771 12 C7 1.4830 -2.7970 -1.5760 C.3 1 UNK -0.0194 13 C8 -0.0310 -2.5990 -1.5330 C.3 1 UNK -0.0771 14 H -1.6350 -2.7920 -0.0880 H 1 UNK -0.0796 @BOND 1 1 2 1 2 2 4 1 3 3 8 1 4 3 4 1 5 4 5 2 6 6 13 1 7 6 14 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 12 1 13 9 10 1 14 10 11 1 15 12 13 1 @MOLECULE FDBF03790_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1390 2.3010 1.9580 O.3 1 UNK -0.2157 2 C 3.0070 1.4100 0.8450 C.3 1 UNK 0.2289 3 C1 -2.0540 -2.7540 -0.0780 C.3 1 UNK -0.0956 4 O1 2.1750 -0.7810 0.4040 O.3 1 UNK -0.4530 5 C2 2.4510 0.1040 1.4140 C.2 1 UNK 0.3434 6 O2 2.2530 -0.1120 2.6040 O.2 1 UNK -0.2476 7 N -0.5400 -2.8930 -0.1160 N.4 1 UNK 0.3909 8 C3 0.0940 -1.8970 0.8710 C.3 1 UNK -0.0286 9 C4 1.6190 -2.0300 0.8070 C.3 1 UNK 0.1487 10 C5 2.0260 -3.1350 -0.1800 C.3 1 UNK 0.0339 11 C6 1.3810 -4.4460 0.2770 C.3 1 UNK -0.0188 12 C7 -0.1440 -4.3240 0.2820 C.3 1 UNK -0.0728 13 C8 1.4830 -2.7970 -1.5760 C.3 1 UNK -0.0188 14 C9 -0.0310 -2.5990 -1.5330 C.3 1 UNK -0.0728 15 H 2.2720 1.8410 0.1500 H 1 UNK 0.0780 @BOND 1 1 2 1 2 2 15 1 3 2 5 1 4 3 7 1 5 4 9 1 6 4 5 1 7 5 6 2 8 7 14 1 9 7 12 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 13 1 14 10 11 1 15 11 12 1 16 13 14 1 @MOLECULE FDBF03790_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1390 2.3010 1.9580 O.3 1 UNK -0.2076 2 C 3.0070 1.4100 0.8450 C.3 1 UNK 0.2906 3 C1 -2.0540 -2.7540 -0.0780 C.3 1 UNK -0.1001 4 O1 2.1750 -0.7810 0.4040 O.3 1 UNK -0.4527 5 C2 2.4510 0.1040 1.4140 C.2 1 UNK 0.3508 6 O2 2.2530 -0.1120 2.6040 O.2 1 UNK -0.2472 7 N -0.5400 -2.8930 -0.1160 N.4 1 UNK 0.3897 8 C3 0.0940 -1.8970 0.8710 C.3 1 UNK -0.0289 9 C4 1.6190 -2.0300 0.8070 C.3 1 UNK 0.1487 10 C5 2.0260 -3.1350 -0.1800 C.3 1 UNK 0.0339 11 C6 1.3810 -4.4460 0.2770 C.3 1 UNK -0.0188 12 C7 -0.1440 -4.3240 0.2820 C.3 1 UNK -0.0732 13 C8 1.4830 -2.7970 -1.5760 C.3 1 UNK -0.0188 14 C9 -0.0310 -2.5990 -1.5330 C.3 1 UNK -0.0732 15 H -2.3280 -1.7210 -0.3400 H 1 UNK 0.0068 @BOND 1 1 2 1 2 2 5 1 3 3 15 1 4 3 7 1 5 4 9 1 6 4 5 1 7 5 6 2 8 7 14 1 9 7 12 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 13 1 14 10 11 1 15 11 12 1 16 13 14 1 @MOLECULE FDBF03791_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.8990 -1.4280 0.5250 F 1 UNK -0.2040 2 C -4.8290 -0.6670 0.2570 C.ar 1 UNK 0.1439 3 C1 -3.5520 -1.2220 0.3470 C.ar 1 UNK 0.0215 4 C2 -2.4340 -0.4390 0.0710 C.ar 1 UNK -0.0428 5 C3 -2.5850 0.8970 -0.2950 C.ar 1 UNK -0.0080 6 C4 -3.8620 1.4520 -0.3850 C.ar 1 UNK 0.0062 7 C5 -4.9840 0.6700 -0.1090 C.ar 1 UNK 0.0824 8 O -7.2930 0.5450 -0.4940 O.2 1 UNK -0.2683 9 C6 -6.3130 1.2530 -0.2040 C.2 1 UNK 0.2670 10 N -6.4270 2.6210 0.0680 N.am 1 UNK -0.1997 11 C7 -7.6810 3.3400 0.0380 C.3 1 UNK 0.1388 12 H -1.4270 -0.8760 0.1420 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 12 1 7 5 6 ar 8 6 7 ar 9 7 9 1 10 8 9 2 11 9 10 am 12 10 11 1 @MOLECULE FDBF03792_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3680 0.8890 -0.5620 C.ar 1 UNK -0.0445 2 C1 -2.6330 0.5100 -0.1120 C.ar 1 UNK -0.0004 3 C2 -3.7690 1.1580 -0.5970 C.ar 1 UNK 0.0380 4 C3 -3.6410 2.1850 -1.5320 C.ar 1 UNK -0.0142 5 C4 -2.3760 2.5640 -1.9820 C.ar 1 UNK -0.0043 6 C5 -1.2400 1.9160 -1.4970 C.ar 1 UNK -0.0086 7 C6 -4.8360 2.9020 -2.0740 C.3 1 UNK 0.0317 8 C7 -5.0560 0.7500 -0.1210 C.1 1 UNK -0.0515 9 C8 -6.1360 0.4070 0.2790 C.1 1 UNK -0.0092 10 H -0.4720 0.3790 -0.1800 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 7 1 8 4 5 ar 9 5 6 ar 10 8 9 3 @MOLECULE FDBF03792_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3680 0.8890 -0.5620 C.ar 1 UNK 0.0006 2 C1 -2.6330 0.5100 -0.1120 C.ar 1 UNK 0.0079 3 C2 -3.7690 1.1580 -0.5970 C.ar 1 UNK 0.0374 4 C3 -3.6410 2.1850 -1.5320 C.ar 1 UNK -0.0142 5 C4 -2.3760 2.5640 -1.9820 C.ar 1 UNK -0.0037 6 C5 -1.2400 1.9160 -1.4970 C.ar 1 UNK -0.0003 7 C6 -4.8360 2.9020 -2.0740 C.3 1 UNK 0.0317 8 C7 -5.0560 0.7500 -0.1210 C.1 1 UNK -0.0687 9 C8 -6.1360 0.4070 0.2790 C.1 1 UNK -0.1139 10 H -7.1240 0.0940 0.6450 H 1 UNK 0.1232 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 7 1 7 4 5 ar 8 5 6 ar 9 8 9 3 10 9 10 1 @MOLECULE FDBF03793_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0560 0.7500 -0.1210 C.1 1 UNK -0.1123 2 C1 -6.1360 0.4070 0.2790 C.1 1 UNK -0.0475 3 N -8.2500 -0.9210 0.1700 N.ar 1 UNK -0.2030 4 N1 -7.9910 -1.6110 -0.9770 N.ar 1 UNK -0.1616 5 C2 -8.9480 -2.4200 -1.3080 C.ar 1 UNK 0.1207 6 C3 -10.2170 -2.6280 -0.5710 C.ar 1 UNK 0.0256 7 C4 -10.3920 -1.9100 0.5440 C.ar 1 UNK 0.0405 8 C5 -9.3830 -1.0090 0.9590 C.ar 1 UNK 0.1646 9 N2 -9.3060 -0.2000 1.9970 N.ar 1 UNK -0.2228 10 C6 -8.0920 0.4270 1.8760 C.ar 1 UNK 0.1281 11 C7 -7.4210 0.0000 0.7550 C.ar 1 UNK 0.1445 12 H -4.0670 1.0630 -0.4870 H 1 UNK 0.1232 @BOND 1 1 12 1 2 1 2 3 3 2 11 1 4 3 4 ar 5 3 11 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03794_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3680 0.8890 -0.5620 C.ar 1 UNK 0.0572 2 C1 -2.6330 0.5100 -0.1120 C.ar 1 UNK 0.0125 3 C2 -3.7690 1.1580 -0.5970 C.ar 1 UNK 0.0376 4 C3 -3.6410 2.1850 -1.5320 C.ar 1 UNK -0.0142 5 C4 -2.3760 2.5640 -1.9820 C.ar 1 UNK -0.0035 6 C5 -1.2400 1.9160 -1.4970 C.ar 1 UNK 0.0043 7 C6 -4.8360 2.9020 -2.0740 C.3 1 UNK 0.0317 8 C7 -5.0560 0.7500 -0.1210 C.1 1 UNK -0.0687 9 C8 -6.1360 0.4070 0.2790 C.1 1 UNK -0.1139 10 O -0.2750 -0.9630 0.3240 O.2 1 UNK -0.2667 11 C9 -0.1570 0.2000 -0.0450 C.2 1 UNK 0.2842 12 N 1.0190 0.9620 -0.0580 N.am 1 UNK -0.0837 13 H -7.1240 0.0940 0.6450 H 1 UNK 0.1232 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 7 1 8 4 5 ar 9 5 6 ar 10 8 9 3 11 9 13 1 12 10 11 2 13 11 12 am @MOLECULE FDBF03794_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3680 0.8890 -0.5620 C.ar 1 UNK 0.0554 2 C1 -2.6330 0.5100 -0.1120 C.ar 1 UNK 0.0125 3 C2 -3.7690 1.1580 -0.5970 C.ar 1 UNK 0.0388 4 C3 -3.6410 2.1850 -1.5320 C.ar 1 UNK -0.0142 5 C4 -2.3760 2.5640 -1.9820 C.ar 1 UNK -0.0035 6 C5 -1.2400 1.9160 -1.4970 C.ar 1 UNK 0.0043 7 C6 -4.8360 2.9020 -2.0740 C.3 1 UNK 0.0317 8 C7 -5.0560 0.7500 -0.1210 C.1 1 UNK -0.0515 9 C8 -6.1360 0.4070 0.2790 C.1 1 UNK -0.0092 10 O -0.2750 -0.9630 0.3240 O.2 1 UNK -0.2686 11 C9 -0.1570 0.2000 -0.0450 C.2 1 UNK 0.2614 12 N 1.0190 0.9620 -0.0580 N.am 1 UNK -0.2301 13 H 2.0280 0.6560 0.2570 H 1 UNK 0.1731 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 7 1 8 4 5 ar 9 5 6 ar 10 8 9 3 11 10 11 2 12 11 12 am 13 12 13 1 @MOLECULE FDBF03795_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3680 0.8890 -0.5620 C.ar 1 UNK -0.0445 2 C1 -2.6330 0.5100 -0.1120 C.ar 1 UNK -0.0004 3 C2 -3.7690 1.1580 -0.5970 C.ar 1 UNK 0.0374 4 C3 -3.6410 2.1850 -1.5320 C.ar 1 UNK -0.0142 5 C4 -2.3760 2.5640 -1.9820 C.ar 1 UNK -0.0043 6 C5 -1.2400 1.9160 -1.4970 C.ar 1 UNK -0.0086 7 C6 -4.8360 2.9020 -2.0740 C.3 1 UNK 0.0317 8 C7 -5.0560 0.7500 -0.1210 C.1 1 UNK -0.0585 9 C8 -6.1360 0.4070 0.2790 C.1 1 UNK -0.0388 10 N -8.2500 -0.9210 0.1700 N.ar 1 UNK -0.2030 11 N1 -7.9910 -1.6110 -0.9770 N.ar 1 UNK -0.1616 12 C9 -8.9480 -2.4200 -1.3080 C.ar 1 UNK 0.1207 13 C10 -10.2170 -2.6280 -0.5710 C.ar 1 UNK 0.0256 14 C11 -10.3920 -1.9100 0.5440 C.ar 1 UNK 0.0405 15 C12 -9.3830 -1.0090 0.9590 C.ar 1 UNK 0.1646 16 N2 -9.3060 -0.2000 1.9970 N.ar 1 UNK -0.2228 17 C13 -8.0920 0.4270 1.8760 C.ar 1 UNK 0.1281 18 C14 -7.4210 0.0000 0.7550 C.ar 1 UNK 0.1451 19 H -0.4720 0.3790 -0.1800 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 19 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 7 1 8 4 5 ar 9 5 6 ar 10 8 9 3 11 9 18 1 12 10 11 ar 13 10 18 ar 14 10 15 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF03797_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2280 -0.6430 1.5780 C.3 1 UNK 0.0001 2 C1 4.8560 -0.2010 1.1400 C.ar 1 UNK -0.0225 3 C2 4.6380 1.0890 0.6580 C.ar 1 UNK 0.0685 4 C3 3.3580 1.4770 0.2590 C.ar 1 UNK 0.0201 5 C4 2.2980 0.5740 0.3410 C.ar 1 UNK 0.0738 6 C5 2.5170 -0.7160 0.8230 C.ar 1 UNK 0.0163 7 C6 3.7960 -1.1040 1.2230 C.ar 1 UNK -0.0033 8 F 5.3750 3.2890 0.0730 F 1 UNK -0.1659 9 C7 5.7570 2.0730 0.5630 C.3 1 UNK 0.4183 10 F1 6.3500 2.3410 1.7630 F 1 UNK -0.1659 11 F2 6.7610 1.6460 -0.2560 F 1 UNK -0.1659 12 O -0.2750 -0.9630 0.3240 O.2 1 UNK -0.2629 13 C8 -0.1570 0.2000 -0.0450 C.2 1 UNK 0.3247 14 N 1.0190 0.9620 -0.0580 N.am 1 UNK -0.1715 15 H 6.8820 -0.8580 0.7200 H 1 UNK 0.0361 @BOND 1 1 15 1 2 1 2 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 14 1 9 5 6 ar 10 6 7 ar 11 8 9 1 12 9 11 1 13 9 10 1 14 12 13 2 15 13 14 am @MOLECULE FDBF03797_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2280 -0.6430 1.5780 C.3 1 UNK 0.0310 2 C1 4.8560 -0.2010 1.1400 C.ar 1 UNK -0.0179 3 C2 4.6380 1.0890 0.6580 C.ar 1 UNK 0.0688 4 C3 3.3580 1.4770 0.2590 C.ar 1 UNK 0.0201 5 C4 2.2980 0.5740 0.3410 C.ar 1 UNK 0.0730 6 C5 2.5170 -0.7160 0.8230 C.ar 1 UNK 0.0163 7 C6 3.7960 -1.1040 1.2230 C.ar 1 UNK -0.0030 8 F 5.3750 3.2890 0.0730 F 1 UNK -0.1659 9 C7 5.7570 2.0730 0.5630 C.3 1 UNK 0.4183 10 F1 6.3500 2.3410 1.7630 F 1 UNK -0.1659 11 F2 6.7610 1.6460 -0.2560 F 1 UNK -0.1659 12 O -0.2750 -0.9630 0.3240 O.2 1 UNK -0.2774 13 C8 -0.1570 0.2000 -0.0450 C.2 1 UNK 0.2237 14 N 1.0190 0.9620 -0.0580 N.am 1 UNK -0.1826 15 H -1.0530 0.7100 -0.4280 H 1 UNK 0.1273 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 14 1 8 5 6 ar 9 6 7 ar 10 8 9 1 11 9 11 1 12 9 10 1 13 12 13 2 14 13 15 1 15 13 14 am @MOLECULE FDBF03799_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -8.2500 -0.9210 0.1700 N.ar 1 UNK -0.2185 2 N1 -7.9910 -1.6110 -0.9770 N.ar 1 UNK -0.1627 3 C -8.9480 -2.4200 -1.3080 C.ar 1 UNK 0.1207 4 C1 -10.2170 -2.6280 -0.5710 C.ar 1 UNK 0.0256 5 C2 -10.3920 -1.9100 0.5440 C.ar 1 UNK 0.0404 6 C3 -9.3830 -1.0090 0.9590 C.ar 1 UNK 0.1632 7 N2 -9.3060 -0.2000 1.9970 N.ar 1 UNK -0.2241 8 C4 -8.0920 0.4270 1.8760 C.ar 1 UNK 0.1112 9 C5 -7.4210 0.0000 0.7550 C.ar 1 UNK 0.0590 10 H -6.4320 0.3130 0.3890 H 1 UNK 0.0853 @BOND 1 1 2 ar 2 1 9 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 1 @MOLECULE FDBF03800_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8290 1.8320 0.1130 C.ar 1 UNK -0.0200 2 C1 -1.8770 2.3530 0.8330 C.ar 1 UNK -0.0042 3 C2 -2.4700 3.5340 0.3850 C.ar 1 UNK -0.0003 4 C3 -1.9950 4.1580 -0.7680 C.ar 1 UNK -0.0000 5 C4 -0.9280 3.6020 -1.4740 C.ar 1 UNK -0.0003 6 C5 -0.3370 2.4200 -1.0260 C.ar 1 UNK -0.0042 7 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.2295 8 C6 -0.8150 -0.8220 0.0290 C.3 1 UNK 0.1127 9 C7 -0.1780 0.5330 0.6060 C.3 1 UNK 0.0527 10 C8 0.0210 -2.0490 0.5690 C.3 1 UNK 0.0289 11 H -1.8780 -0.9180 0.2930 H 1 UNK 0.0643 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 11 1 10 8 10 1 11 8 9 1 @MOLECULE FDBF03800_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8290 1.8320 0.1130 C.ar 1 UNK -0.0240 2 C1 -1.8770 2.3530 0.8330 C.ar 1 UNK -0.0045 3 C2 -2.4700 3.5340 0.3850 C.ar 1 UNK -0.0003 4 C3 -1.9950 4.1580 -0.7680 C.ar 1 UNK -0.0000 5 C4 -0.9280 3.6020 -1.4740 C.ar 1 UNK -0.0003 6 C5 -0.3370 2.4200 -1.0260 C.ar 1 UNK -0.0045 7 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.2231 8 C6 -0.8150 -0.8220 0.0290 C.3 1 UNK 0.1521 9 C7 -0.1780 0.5330 0.6060 C.3 1 UNK 0.0306 10 C8 0.0210 -2.0490 0.5690 C.3 1 UNK 0.0355 11 H 0.9200 0.6040 0.5820 H 1 UNK 0.0386 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 10 1 10 8 9 1 11 9 11 1 @MOLECULE FDBF03800_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8290 1.8320 0.1130 C.ar 1 UNK -0.0196 2 C1 -1.8770 2.3530 0.8330 C.ar 1 UNK -0.0042 3 C2 -2.4700 3.5340 0.3850 C.ar 1 UNK -0.0003 4 C3 -1.9950 4.1580 -0.7680 C.ar 1 UNK -0.0000 5 C4 -0.9280 3.6020 -1.4740 C.ar 1 UNK -0.0003 6 C5 -0.3370 2.4200 -1.0260 C.ar 1 UNK -0.0042 7 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.2231 8 C6 -0.8150 -0.8220 0.0290 C.3 1 UNK 0.1521 9 C7 -0.1780 0.5330 0.6060 C.3 1 UNK 0.0589 10 C8 0.0210 -2.0490 0.5690 C.3 1 UNK 0.0070 11 H -0.2610 -3.0350 0.1740 H 1 UNK 0.0338 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 10 1 10 8 9 1 11 10 11 1 @MOLECULE FDBF03801_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.2298 2 C -0.8150 -0.8220 0.0290 C.3 1 UNK 0.1100 3 N 0.4310 -4.5140 0.5610 N.3 1 UNK -0.2702 4 C1 1.8460 -4.3190 0.2410 C.3 1 UNK 0.0897 5 C2 -0.0300 -5.8070 0.0500 C.3 1 UNK 0.0897 6 C3 -0.1780 0.5330 0.6060 C.3 1 UNK 0.0286 7 C4 0.0210 -2.0490 0.5690 C.3 1 UNK 0.0437 8 C5 -0.3740 -3.4290 0.0160 C.3 1 UNK 0.0744 9 H -1.8780 -0.9180 0.2930 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 9 1 3 2 7 1 4 2 6 1 5 3 8 1 6 3 5 1 7 3 4 1 8 7 8 1 @MOLECULE FDBF03801_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.2234 2 C -0.8150 -0.8220 0.0290 C.3 1 UNK 0.1492 3 N 0.4310 -4.5140 0.5610 N.3 1 UNK -0.2702 4 C1 1.8460 -4.3190 0.2410 C.3 1 UNK 0.0897 5 C2 -0.0300 -5.8070 0.0500 C.3 1 UNK 0.0897 6 C3 -0.1780 0.5330 0.6060 C.3 1 UNK 0.0067 7 C4 0.0210 -2.0490 0.5690 C.3 1 UNK 0.0498 8 C5 -0.3740 -3.4290 0.0160 C.3 1 UNK 0.0748 9 H 0.9200 0.6040 0.5820 H 1 UNK 0.0338 @BOND 1 1 2 1 2 2 7 1 3 2 6 1 4 3 8 1 5 3 5 1 6 3 4 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF03802_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8290 1.8320 0.1130 C.ar 1 UNK -0.0200 2 C1 -1.8770 2.3530 0.8330 C.ar 1 UNK -0.0042 3 C2 -2.4700 3.5340 0.3850 C.ar 1 UNK -0.0003 4 C3 -1.9950 4.1580 -0.7680 C.ar 1 UNK -0.0000 5 C4 -0.9280 3.6020 -1.4740 C.ar 1 UNK -0.0003 6 C5 -0.3370 2.4200 -1.0260 C.ar 1 UNK -0.0042 7 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.2295 8 C6 -0.8150 -0.8220 0.0290 C.3 1 UNK 0.1126 9 C7 -0.1780 0.5330 0.6060 C.3 1 UNK 0.0527 10 C8 0.0210 -2.0490 0.5690 C.3 1 UNK 0.0267 11 C9 -0.3740 -3.4290 0.0160 C.3 1 UNK 0.0023 12 H -1.8780 -0.9180 0.2930 H 1 UNK 0.0643 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 12 1 10 8 10 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF03802_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8290 1.8320 0.1130 C.ar 1 UNK -0.0240 2 C1 -1.8770 2.3530 0.8330 C.ar 1 UNK -0.0045 3 C2 -2.4700 3.5340 0.3850 C.ar 1 UNK -0.0003 4 C3 -1.9950 4.1580 -0.7680 C.ar 1 UNK -0.0000 5 C4 -0.9280 3.6020 -1.4740 C.ar 1 UNK -0.0003 6 C5 -0.3370 2.4200 -1.0260 C.ar 1 UNK -0.0045 7 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.2231 8 C6 -0.8150 -0.8220 0.0290 C.3 1 UNK 0.1520 9 C7 -0.1780 0.5330 0.6060 C.3 1 UNK 0.0306 10 C8 0.0210 -2.0490 0.5690 C.3 1 UNK 0.0329 11 C9 -0.3740 -3.4290 0.0160 C.3 1 UNK 0.0027 12 H 0.9200 0.6040 0.5820 H 1 UNK 0.0386 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 10 1 10 8 9 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF03802_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8290 1.8320 0.1130 C.ar 1 UNK -0.0196 2 C1 -1.8770 2.3530 0.8330 C.ar 1 UNK -0.0042 3 C2 -2.4700 3.5340 0.3850 C.ar 1 UNK -0.0003 4 C3 -1.9950 4.1580 -0.7680 C.ar 1 UNK -0.0000 5 C4 -0.9280 3.6020 -1.4740 C.ar 1 UNK -0.0003 6 C5 -0.3370 2.4200 -1.0260 C.ar 1 UNK -0.0042 7 O -0.6310 -0.8120 -1.4050 O.3 1 UNK -0.2228 8 C6 -0.8150 -0.8220 0.0290 C.3 1 UNK 0.1560 9 C7 -0.1780 0.5330 0.6060 C.3 1 UNK 0.0592 10 C8 0.0210 -2.0490 0.5690 C.3 1 UNK 0.0287 11 C9 -0.3740 -3.4290 0.0160 C.3 1 UNK -0.0238 12 H 0.2340 -4.2490 0.4280 H 1 UNK 0.0313 @BOND 1 1 6 ar 2 1 9 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 10 1 10 8 9 1 11 10 11 1 12 11 12 1 @MOLECULE FDBF03803_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.3800 2.1560 -0.1790 F 1 UNK -0.2034 2 C -0.5080 1.3460 0.8830 C.ar 1 UNK 0.1489 3 C1 0.5590 0.5450 1.2900 C.ar 1 UNK -0.0161 4 C2 0.4200 -0.2940 2.3950 C.ar 1 UNK -0.0060 5 C3 -0.7870 -0.3330 3.0930 C.ar 1 UNK 0.0009 6 C4 -1.8550 0.4670 2.6860 C.ar 1 UNK 0.0203 7 C5 -1.7150 1.3060 1.5810 C.ar 1 UNK 0.1172 8 S -4.2240 1.3650 0.5410 S.3 1 UNK 0.0844 9 O -5.0460 2.3640 -0.1140 O.3 1 UNK -0.0562 10 O1 -4.8080 0.4970 1.5460 O.3 1 UNK -0.0562 11 N -2.8100 2.1240 1.1680 N.pl3 1 UNK -0.0991 12 H 1.5120 0.5730 0.7420 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 11 1 10 8 9 1 11 8 11 1 12 8 10 1 @MOLECULE FDBF03804_H_1 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.3800 2.1560 -0.1790 F 1 UNK -0.2034 2 C -0.5080 1.3460 0.8830 C.ar 1 UNK 0.1490 3 C1 0.5590 0.5450 1.2900 C.ar 1 UNK -0.0161 4 C2 0.4200 -0.2940 2.3950 C.ar 1 UNK -0.0060 5 C3 -0.7870 -0.3330 3.0930 C.ar 1 UNK 0.0009 6 C4 -1.8550 0.4670 2.6860 C.ar 1 UNK 0.0203 7 C5 -1.7150 1.3060 1.5810 C.ar 1 UNK 0.1177 8 F1 -2.6670 2.2390 -1.8520 F 1 UNK -0.2027 9 C6 -2.8440 0.9110 -1.7910 C.ar 1 UNK 0.1612 10 C7 -3.5500 0.3380 -0.7330 C.ar 1 UNK 0.1815 11 C8 -3.7260 -1.0450 -0.6810 C.ar 1 UNK 0.1612 12 F2 -4.4030 -1.6070 0.3300 F 1 UNK -0.2027 13 C9 -3.1960 -1.8540 -1.6850 C.ar 1 UNK 0.0312 14 C10 -2.4890 -1.2810 -2.7430 C.ar 1 UNK 0.0047 15 C11 -2.3130 0.1020 -2.7960 C.ar 1 UNK 0.0312 16 S -4.2240 1.3650 0.5410 S.O2 1 UNK 0.0972 17 O -5.0460 2.3640 -0.1140 O.2 1 UNK -0.1482 18 O1 -4.8080 0.4970 1.5460 O.2 1 UNK -0.1482 19 N -2.8100 2.1240 1.1680 N.pl3 1 UNK -0.0941 20 H 1.5120 0.5730 0.7420 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 20 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 19 1 10 8 9 1 11 9 15 ar 12 9 10 ar 13 10 11 ar 14 10 16 1 15 11 13 ar 16 11 12 1 17 13 14 ar 18 14 15 ar 19 16 17 2 20 16 19 1 21 16 18 2 @MOLECULE FDBF03805_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9350 2.1240 -0.7150 O.2 1 UNK -0.2680 2 C -2.0100 1.5450 -0.6080 C.2 1 UNK 0.2685 3 N -2.2190 0.1650 -0.4920 N.am 1 UNK -0.1755 4 C1 -3.2990 2.3000 -0.5890 C.2 1 UNK 0.0509 5 C2 -3.3060 3.6360 -0.6900 C.2 1 UNK -0.0481 6 N1 1.6130 -3.8700 -0.4120 N.ar 1 UNK -0.2240 7 C3 0.6920 -2.8910 -0.4320 C.ar 1 UNK 0.0846 8 C4 -0.6650 -3.1880 -0.3300 C.ar 1 UNK 0.0205 9 C5 -1.6370 -2.1840 -0.3490 C.ar 1 UNK 0.0182 10 C6 -1.2600 -0.8510 -0.4720 C.ar 1 UNK 0.0738 11 C7 0.0880 -0.5250 -0.5750 C.ar 1 UNK 0.0197 12 C8 1.0600 -1.5410 -0.5560 C.ar 1 UNK 0.0382 13 C9 2.4250 -1.2840 -0.6550 C.ar 1 UNK 0.1022 14 N2 3.3730 -2.2390 -0.6380 N.ar 1 UNK -0.2224 15 C10 2.9040 -3.4910 -0.5170 C.ar 1 UNK 0.1989 16 H -4.2280 4.2360 -0.6870 H 1 UNK 0.0625 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 10 1 5 4 5 2 6 5 16 1 7 6 15 ar 8 6 7 ar 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF03805_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9350 2.1240 -0.7150 O.2 1 UNK -0.2680 2 C -2.0100 1.5450 -0.6080 C.2 1 UNK 0.2691 3 N -2.2190 0.1650 -0.4920 N.am 1 UNK -0.1761 4 C1 -3.2990 2.3000 -0.5890 C.2 1 UNK 0.0598 5 C2 -3.3060 3.6360 -0.6900 C.2 1 UNK 0.0049 6 N1 1.6130 -3.8700 -0.4120 N.ar 1 UNK -0.2240 7 C3 0.6920 -2.8910 -0.4320 C.ar 1 UNK 0.0840 8 C4 -0.6650 -3.1880 -0.3300 C.ar 1 UNK 0.0122 9 C5 -1.6370 -2.1840 -0.3490 C.ar 1 UNK -0.0281 10 C6 -1.2600 -0.8510 -0.4720 C.ar 1 UNK 0.0661 11 C7 0.0880 -0.5250 -0.5750 C.ar 1 UNK 0.0190 12 C8 1.0600 -1.5410 -0.5560 C.ar 1 UNK 0.0381 13 C9 2.4250 -1.2840 -0.6550 C.ar 1 UNK 0.1022 14 N2 3.3730 -2.2390 -0.6380 N.ar 1 UNK -0.2224 15 C10 2.9040 -3.4910 -0.5170 C.ar 1 UNK 0.1989 16 H -2.6970 -2.4660 -0.2650 H 1 UNK 0.0644 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 10 1 5 4 5 2 6 6 15 ar 7 6 7 ar 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 16 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF03805_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9350 2.1240 -0.7150 O.2 1 UNK -0.2680 2 C -2.0100 1.5450 -0.6080 C.2 1 UNK 0.2691 3 N -2.2190 0.1650 -0.4920 N.am 1 UNK -0.1754 4 C1 -3.2990 2.3000 -0.5890 C.2 1 UNK 0.0598 5 C2 -3.3060 3.6360 -0.6900 C.2 1 UNK 0.0049 6 N1 1.6130 -3.8700 -0.4120 N.ar 1 UNK -0.2240 7 C3 0.6920 -2.8910 -0.4320 C.ar 1 UNK 0.0840 8 C4 -0.6650 -3.1880 -0.3300 C.ar 1 UNK 0.0205 9 C5 -1.6370 -2.1840 -0.3490 C.ar 1 UNK 0.0182 10 C6 -1.2600 -0.8510 -0.4720 C.ar 1 UNK 0.0738 11 C7 0.0880 -0.5250 -0.5750 C.ar 1 UNK 0.0190 12 C8 1.0600 -1.5410 -0.5560 C.ar 1 UNK 0.0288 13 C9 2.4250 -1.2840 -0.6550 C.ar 1 UNK 0.0399 14 N2 3.3730 -2.2390 -0.6380 N.ar 1 UNK -0.2324 15 C10 2.9040 -3.4910 -0.5170 C.ar 1 UNK 0.1982 16 H 2.7720 -0.2440 -0.7530 H 1 UNK 0.0837 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 10 1 5 4 5 2 6 6 15 ar 7 6 7 ar 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 16 1 16 13 14 ar 17 14 15 ar @MOLECULE FDBF03806_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9350 2.1240 -0.7150 O.2 1 UNK -0.2680 2 C -2.0100 1.5450 -0.6080 C.2 1 UNK 0.2688 3 N -2.2190 0.1650 -0.4920 N.am 1 UNK -0.1755 4 C1 -3.2990 2.3000 -0.5890 C.2 1 UNK 0.0549 5 C2 -3.3060 3.6360 -0.6900 C.2 1 UNK -0.0260 6 C3 -4.5630 4.4540 -0.6860 C.3 1 UNK -0.0000 7 N1 1.6130 -3.8700 -0.4120 N.ar 1 UNK -0.2240 8 C4 0.6920 -2.8910 -0.4320 C.ar 1 UNK 0.0846 9 C5 -0.6650 -3.1880 -0.3300 C.ar 1 UNK 0.0205 10 C6 -1.6370 -2.1840 -0.3490 C.ar 1 UNK 0.0182 11 C7 -1.2600 -0.8510 -0.4720 C.ar 1 UNK 0.0738 12 C8 0.0880 -0.5250 -0.5750 C.ar 1 UNK 0.0197 13 C9 1.0600 -1.5410 -0.5560 C.ar 1 UNK 0.0382 14 C10 2.4250 -1.2840 -0.6550 C.ar 1 UNK 0.1022 15 N2 3.3730 -2.2390 -0.6380 N.ar 1 UNK -0.2224 16 C11 2.9040 -3.4910 -0.5170 C.ar 1 UNK 0.1989 17 H -4.5590 5.1990 0.1230 H 1 UNK 0.0361 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 11 1 5 4 5 2 6 5 6 1 7 6 17 1 8 7 16 ar 9 7 8 ar 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF03806_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9350 2.1240 -0.7150 O.2 1 UNK -0.2680 2 C -2.0100 1.5450 -0.6080 C.2 1 UNK 0.2688 3 N -2.2190 0.1650 -0.4920 N.am 1 UNK -0.1761 4 C1 -3.2990 2.3000 -0.5890 C.2 1 UNK 0.0553 5 C2 -3.3060 3.6360 -0.6900 C.2 1 UNK -0.0211 6 C3 -4.5630 4.4540 -0.6860 C.3 1 UNK 0.0309 7 N1 1.6130 -3.8700 -0.4120 N.ar 1 UNK -0.2240 8 C4 0.6920 -2.8910 -0.4320 C.ar 1 UNK 0.0840 9 C5 -0.6650 -3.1880 -0.3300 C.ar 1 UNK 0.0122 10 C6 -1.6370 -2.1840 -0.3490 C.ar 1 UNK -0.0281 11 C7 -1.2600 -0.8510 -0.4720 C.ar 1 UNK 0.0661 12 C8 0.0880 -0.5250 -0.5750 C.ar 1 UNK 0.0190 13 C9 1.0600 -1.5410 -0.5560 C.ar 1 UNK 0.0381 14 C10 2.4250 -1.2840 -0.6550 C.ar 1 UNK 0.1022 15 N2 3.3730 -2.2390 -0.6380 N.ar 1 UNK -0.2224 16 C11 2.9040 -3.4910 -0.5170 C.ar 1 UNK 0.1989 17 H -2.6970 -2.4660 -0.2650 H 1 UNK 0.0644 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 11 1 5 4 5 2 6 5 6 1 7 7 16 ar 8 7 8 ar 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 17 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF03806_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9350 2.1240 -0.7150 O.2 1 UNK -0.2680 2 C -2.0100 1.5450 -0.6080 C.2 1 UNK 0.2688 3 N -2.2190 0.1650 -0.4920 N.am 1 UNK -0.1755 4 C1 -3.2990 2.3000 -0.5890 C.2 1 UNK 0.0553 5 C2 -3.3060 3.6360 -0.6900 C.2 1 UNK -0.0211 6 C3 -4.5630 4.4540 -0.6860 C.3 1 UNK 0.0309 7 N1 1.6130 -3.8700 -0.4120 N.ar 1 UNK -0.2240 8 C4 0.6920 -2.8910 -0.4320 C.ar 1 UNK 0.0840 9 C5 -0.6650 -3.1880 -0.3300 C.ar 1 UNK 0.0205 10 C6 -1.6370 -2.1840 -0.3490 C.ar 1 UNK 0.0182 11 C7 -1.2600 -0.8510 -0.4720 C.ar 1 UNK 0.0738 12 C8 0.0880 -0.5250 -0.5750 C.ar 1 UNK 0.0190 13 C9 1.0600 -1.5410 -0.5560 C.ar 1 UNK 0.0288 14 C10 2.4250 -1.2840 -0.6550 C.ar 1 UNK 0.0399 15 N2 3.3730 -2.2390 -0.6380 N.ar 1 UNK -0.2324 16 C11 2.9040 -3.4910 -0.5170 C.ar 1 UNK 0.1982 17 H 2.7720 -0.2440 -0.7530 H 1 UNK 0.0837 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 11 1 5 4 5 2 6 5 6 1 7 7 16 ar 8 7 8 ar 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 17 1 17 14 15 ar 18 15 16 ar @MOLECULE FDBF03807_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9350 2.1240 -0.7150 O.2 1 UNK -0.2686 2 C -2.0100 1.5450 -0.6080 C.2 1 UNK 0.2612 3 N -2.2190 0.1650 -0.4920 N.am 1 UNK -0.2301 4 C1 -3.2990 2.3000 -0.5890 C.2 1 UNK 0.0560 5 C2 -3.3060 3.6360 -0.6900 C.2 1 UNK -0.0041 6 N1 -4.5570 5.4420 0.3870 N.3 1 UNK -0.2665 7 C3 -5.4730 6.5420 0.0800 C.3 1 UNK 0.0899 8 C4 -4.9200 4.8200 1.6610 C.3 1 UNK 0.0899 9 C5 -4.5630 4.4540 -0.6860 C.3 1 UNK 0.0991 10 H -1.4640 -0.6350 -0.4760 H 1 UNK 0.1731 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 10 1 5 4 5 2 6 5 9 1 7 6 9 1 8 6 7 1 9 6 8 1 @MOLECULE FDBF03808_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1140 0.6000 -0.3630 C.3 1 UNK 0.0014 2 C1 0.5170 1.9550 -0.8490 C.3 1 UNK 0.0192 3 C2 0.5980 0.7700 -1.7670 C.3 1 UNK 0.0016 4 N 1.5340 3.7170 0.5270 N.3 1 UNK -0.1314 5 C3 1.7770 2.5880 -0.3820 C.3 1 UNK 0.1093 6 C4 -1.3160 0.2790 -0.1390 C.ar 1 UNK -0.0264 7 C5 -1.9240 0.5870 1.0830 C.ar 1 UNK -0.0046 8 C6 -3.2690 0.2830 1.2950 C.ar 1 UNK -0.0003 9 C7 -4.0130 -0.3300 0.2870 C.ar 1 UNK -0.0000 10 C8 -3.4120 -0.6400 -0.9340 C.ar 1 UNK -0.0003 11 C9 -2.0670 -0.3360 -1.1460 C.ar 1 UNK -0.0046 12 H 0.8050 0.1090 0.3380 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 2 1 3 1 6 1 4 1 12 1 5 2 3 1 6 2 5 1 7 4 5 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03808_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1130 0.6000 -0.3590 C.3 1 UNK 0.0014 2 C1 -0.5100 1.9580 -0.8400 C.3 1 UNK 0.0192 3 C2 -0.5950 0.7770 -1.7620 C.3 1 UNK 0.0016 4 N -1.5030 3.7380 0.4950 N.3 1 UNK -0.1314 5 C3 -1.7680 2.5930 -0.3710 C.3 1 UNK 0.1093 6 C4 1.3160 0.2710 -0.1340 C.ar 1 UNK -0.0264 7 C5 1.9240 0.5720 1.0890 C.ar 1 UNK -0.0046 8 C6 3.2680 0.2650 1.3000 C.ar 1 UNK -0.0003 9 C7 4.0110 -0.3440 0.2890 C.ar 1 UNK -0.0000 10 C8 3.4100 -0.6460 -0.9330 C.ar 1 UNK -0.0003 11 C9 2.0660 -0.3400 -1.1440 C.ar 1 UNK -0.0046 12 H -0.8060 0.1090 0.3400 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 2 1 3 1 6 1 4 1 12 1 5 2 3 1 6 2 5 1 7 4 5 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03813_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6160 -1.9250 0.9680 O.2 1 UNK -0.2745 2 C -5.6950 -0.7110 0.8630 C.2 1 UNK 0.2310 3 N -4.6890 0.2270 1.0020 N.am 1 UNK -0.2343 4 C1 -5.0900 1.5090 0.6780 C.2 1 UNK 0.2310 5 O1 -4.4480 2.5450 0.7730 O.2 1 UNK -0.2745 6 C2 -6.4740 1.4070 0.0770 C.3 1 UNK 0.0857 7 C3 -6.9730 0.0670 0.6300 C.3 1 UNK 0.0857 8 C4 -8.0180 -0.6590 -0.2080 C.3 1 UNK 0.0096 9 C5 -7.7400 -0.6030 -1.7040 C.3 1 UNK 0.0005 10 C6 -7.5340 0.8340 -2.1640 C.3 1 UNK 0.0005 11 C7 -6.3470 1.4620 -1.4490 C.3 1 UNK 0.0096 12 C8 -3.3390 -0.0910 1.4230 C.3 1 UNK 0.0752 13 H -2.6760 -0.3120 0.5740 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 6 1 7 4 5 2 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF03813_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6160 -1.9250 0.9680 O.2 1 UNK -0.2745 2 C -5.6950 -0.7110 0.8630 C.2 1 UNK 0.2313 3 N -4.6890 0.2270 1.0020 N.am 1 UNK -0.2303 4 C1 -5.0900 1.5090 0.6780 C.2 1 UNK 0.2313 5 O1 -4.4480 2.5450 0.7730 O.2 1 UNK -0.2745 6 C2 -6.4740 1.4070 0.0770 C.3 1 UNK 0.0857 7 C3 -6.9730 0.0670 0.6300 C.3 1 UNK 0.0857 8 C4 -8.0180 -0.6590 -0.2080 C.3 1 UNK 0.0096 9 C5 -7.7400 -0.6030 -1.7040 C.3 1 UNK 0.0005 10 C6 -7.5340 0.8340 -2.1640 C.3 1 UNK 0.0005 11 C7 -6.3470 1.4620 -1.4490 C.3 1 UNK 0.0096 12 C8 -3.3390 -0.0910 1.4230 C.3 1 UNK 0.0963 13 C9 -2.4200 -0.3980 0.2450 C.3 1 UNK -0.0043 14 H -1.3980 -0.6550 0.5620 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 6 1 7 4 5 2 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 15 13 14 1 @MOLECULE FDBF03813_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6160 -1.9250 0.9680 O.2 1 UNK -0.2745 2 C -5.6950 -0.7110 0.8630 C.2 1 UNK 0.2313 3 N -4.6890 0.2270 1.0020 N.am 1 UNK -0.2299 4 C1 -5.0900 1.5090 0.6780 C.2 1 UNK 0.2313 5 O1 -4.4480 2.5450 0.7730 O.2 1 UNK -0.2745 6 C2 -6.4740 1.4070 0.0770 C.3 1 UNK 0.0857 7 C3 -6.9730 0.0670 0.6300 C.3 1 UNK 0.0857 8 C4 -8.0180 -0.6590 -0.2080 C.3 1 UNK 0.0096 9 C5 -7.7400 -0.6030 -1.7040 C.3 1 UNK 0.0005 10 C6 -7.5340 0.8340 -2.1640 C.3 1 UNK 0.0005 11 C7 -6.3470 1.4620 -1.4490 C.3 1 UNK 0.0096 12 C8 -3.3390 -0.0910 1.4230 C.3 1 UNK 0.1005 13 C9 -0.9970 -0.7560 0.6860 C.3 1 UNK -0.0246 14 C10 -2.4200 -0.3980 0.2450 C.3 1 UNK 0.0174 15 H -0.3620 -0.9960 -0.1790 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 6 1 7 4 5 2 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 14 1 15 13 15 1 16 13 14 1 @MOLECULE FDBF03813_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6160 -1.9250 0.9680 O.2 1 UNK -0.2745 2 C -5.6950 -0.7110 0.8630 C.2 1 UNK 0.2313 3 N -4.6890 0.2270 1.0020 N.am 1 UNK -0.2299 4 C1 -5.0900 1.5090 0.6780 C.2 1 UNK 0.2313 5 O1 -4.4480 2.5450 0.7730 O.2 1 UNK -0.2745 6 C2 -6.4740 1.4070 0.0770 C.3 1 UNK 0.0857 7 C3 -6.9730 0.0670 0.6300 C.3 1 UNK 0.0857 8 C4 -8.0180 -0.6590 -0.2080 C.3 1 UNK 0.0096 9 C5 -7.7400 -0.6030 -1.7040 C.3 1 UNK 0.0005 10 C6 -7.5340 0.8340 -2.1640 C.3 1 UNK 0.0005 11 C7 -6.3470 1.4620 -1.4490 C.3 1 UNK 0.0096 12 C8 -3.3390 -0.0910 1.4230 C.3 1 UNK 0.1009 13 C9 -0.9970 -0.7560 0.6860 C.3 1 UNK -0.0028 14 C10 -2.4200 -0.3980 0.2450 C.3 1 UNK 0.0216 15 C11 -0.1150 -1.0890 -0.5160 C.3 1 UNK -0.0263 16 H 0.9010 -1.3500 -0.1850 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 6 1 7 4 5 2 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 14 1 15 13 15 1 16 13 14 1 17 15 16 1 @MOLECULE FDBF03814_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6160 -1.9250 0.9680 O.2 1 UNK -0.2747 2 C -5.6950 -0.7110 0.8630 C.2 1 UNK 0.2281 3 N -4.6890 0.2270 1.0020 N.am 1 UNK -0.2553 4 C1 -5.0900 1.5090 0.6780 C.2 1 UNK 0.2281 5 O1 -4.4480 2.5450 0.7730 O.2 1 UNK -0.2747 6 C2 -6.4740 1.4070 0.0770 C.3 1 UNK 0.0855 7 C3 -6.9730 0.0670 0.6300 C.3 1 UNK 0.0855 8 C4 -8.0180 -0.6590 -0.2080 C.3 1 UNK 0.0096 9 C5 -7.7400 -0.6030 -1.7040 C.3 1 UNK 0.0005 10 C6 -7.5340 0.8340 -2.1640 C.3 1 UNK 0.0005 11 C7 -6.3470 1.4620 -1.4490 C.3 1 UNK 0.0096 12 H -3.6650 -0.0140 1.3210 H 1 UNK 0.1575 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 am 5 3 12 1 6 4 6 1 7 4 5 2 8 6 11 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF03815_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.7450 -8.4830 -0.0810 C.3 1 UNK 0.2139 2 Cl 11.1500 -8.1910 1.6160 Cl 1 UNK -0.0812 3 Cl1 9.6750 -7.1860 -0.6210 Cl 1 UNK -0.0812 4 Cl2 9.8800 -10.0160 -0.2520 Cl 1 UNK -0.0812 5 C1 12.8590 -10.2200 0.1580 C.3 1 UNK 0.0511 6 C2 12.9690 -11.6330 -0.4460 C.3 1 UNK 0.0142 7 N 12.9940 -9.2290 -0.8830 N.3 1 UNK -0.2198 8 C3 11.9820 -8.4560 -0.9450 C.3 1 UNK 0.1342 9 H 13.6250 -10.0760 0.9340 H 1 UNK 0.0499 @BOND 1 1 8 1 2 1 3 1 3 1 4 1 4 1 2 1 5 5 7 1 6 5 6 1 7 5 9 1 8 7 8 1 @MOLECULE FDBF03816_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.7450 -8.4830 -0.0810 C.3 1 UNK 0.2139 2 Cl 11.1500 -8.1910 1.6160 Cl 1 UNK -0.0812 3 Cl1 9.6750 -7.1860 -0.6210 Cl 1 UNK -0.0812 4 Cl2 9.8800 -10.0160 -0.2520 Cl 1 UNK -0.0812 5 C1 12.8590 -10.2200 0.1580 C.3 1 UNK 0.0688 6 C2 12.9690 -11.6330 -0.4460 C.3 1 UNK 0.0185 7 N 12.9940 -9.2290 -0.8830 N.3 1 UNK -0.2159 8 C3 11.9820 -8.4560 -0.9450 C.3 1 UNK 0.1345 9 C4 13.9330 -10.0180 1.2460 C.3 1 UNK -0.0089 10 H 14.9350 -9.9730 0.7940 H 1 UNK 0.0327 @BOND 1 1 8 1 2 1 3 1 3 1 4 1 4 1 2 1 5 5 7 1 6 5 6 1 7 5 9 1 8 7 8 1 9 9 10 1 @MOLECULE FDBF03817_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 12.5550 -9.0160 0.0170 N.am 1 UNK -0.1760 2 C 13.8180 -9.1400 0.4730 C.2 1 UNK 0.2462 3 C1 14.4050 -7.9250 1.1280 C.3 1 UNK 0.0968 4 O 14.4890 -10.1560 0.3770 O.2 1 UNK -0.2730 5 C2 10.5260 -10.9830 -2.3930 C.ar 1 UNK -0.0436 6 C3 10.5430 -12.2460 -1.7980 C.ar 1 UNK -0.0050 7 C4 11.1880 -12.4310 -0.5730 C.ar 1 UNK 0.0428 8 C5 11.8220 -11.3550 0.0560 C.ar 1 UNK 0.2108 9 C6 11.8570 -10.1040 -0.5690 C.ar 1 UNK 0.1115 10 C7 11.1870 -9.9160 -1.7800 C.ar 1 UNK 0.0115 11 O1 12.4060 -11.5360 1.3040 O.3 1 UNK -0.2852 12 H 9.9880 -10.2100 -1.8240 H 1 UNK 0.0630 @BOND 1 1 9 1 2 1 2 am 3 2 4 2 4 2 3 1 5 5 12 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar @MOLECULE FDBF03818_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8100 -2.3050 0.3880 O.2 1 UNK -0.2777 2 C -1.6310 -1.1570 0.7980 C.2 1 UNK 0.2198 3 N -2.5740 -0.3660 1.4350 N.am 1 UNK -0.2038 4 C1 -3.9260 -0.8000 1.7050 C.3 1 UNK 0.1434 5 F -4.8970 1.7950 1.1320 F 1 UNK -0.2044 6 C2 -5.2920 0.7960 0.3320 C.ar 1 UNK 0.1400 7 C3 -4.8500 -0.5080 0.5590 C.ar 1 UNK 0.0271 8 C4 -5.2660 -1.5420 -0.2800 C.ar 1 UNK 0.0020 9 C5 -6.1250 -1.2720 -1.3460 C.ar 1 UNK 0.0295 10 C6 -6.5680 0.0310 -1.5730 C.ar 1 UNK 0.1424 11 F1 -7.3920 0.2900 -2.5960 F 1 UNK -0.2041 12 C7 -6.1510 1.0650 -0.7340 C.ar 1 UNK 0.0590 13 H -0.6590 -0.6570 0.6800 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 13 1 3 2 3 am 4 3 4 1 5 4 7 1 6 5 6 1 7 6 12 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 10 12 ar @MOLECULE FDBF03819_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2280 -2.0310 -0.6230 C.3 1 UNK 0.1068 2 O -5.2350 -2.0680 -0.1910 O.2 1 UNK -0.2444 3 C1 -4.5630 -1.0500 -0.2660 C.ar 1 UNK 0.3520 4 N -3.1700 -0.9570 -0.4650 N.ar 1 UNK -0.2049 5 N1 -2.7700 0.3610 -0.4950 N.ar 1 UNK -0.1477 6 C2 -3.8670 1.0300 -0.3220 C.ar 1 UNK 0.1708 7 N2 -4.9820 0.2620 -0.1780 N.ar 1 UNK -0.2408 8 C3 -6.2420 0.7550 0.0140 C.ar 1 UNK 0.0859 9 C4 -6.4200 2.0830 0.0680 C.ar 1 UNK 0.0193 10 C5 -5.2810 2.9700 -0.0770 C.ar 1 UNK 0.0047 11 C6 -4.0370 2.4990 -0.2670 C.ar 1 UNK 0.0393 12 H -1.8070 -2.3670 0.3360 H 1 UNK 0.0590 @BOND 1 1 4 1 2 1 12 1 3 2 3 2 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF03819_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2280 -2.0310 -0.6230 C.3 1 UNK 0.1278 2 C1 -1.6430 -2.4970 0.7090 C.3 1 UNK 0.0002 3 O -5.2350 -2.0680 -0.1910 O.2 1 UNK -0.2444 4 C2 -4.5630 -1.0500 -0.2660 C.ar 1 UNK 0.3523 5 N -3.1700 -0.9570 -0.4650 N.ar 1 UNK -0.2009 6 N1 -2.7700 0.3610 -0.4950 N.ar 1 UNK -0.1474 7 C3 -3.8670 1.0300 -0.3220 C.ar 1 UNK 0.1708 8 N2 -4.9820 0.2620 -0.1780 N.ar 1 UNK -0.2408 9 C4 -6.2420 0.7550 0.0140 C.ar 1 UNK 0.0859 10 C5 -6.4200 2.0830 0.0680 C.ar 1 UNK 0.0193 11 C6 -5.2810 2.9700 -0.0770 C.ar 1 UNK 0.0047 12 C7 -4.0370 2.4990 -0.2670 C.ar 1 UNK 0.0393 13 H -1.0810 -1.7250 1.2530 H 1 UNK 0.0333 @BOND 1 1 5 1 2 1 2 1 3 2 13 1 4 3 4 2 5 4 5 ar 6 4 8 ar 7 5 6 ar 8 6 7 ar 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03819_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2280 -2.0310 -0.6230 C.3 1 UNK 0.1320 2 C1 -1.6430 -2.4970 0.7090 C.3 1 UNK 0.0220 3 C2 -0.8600 -1.4220 1.4670 C.3 1 UNK -0.0243 4 O -5.2350 -2.0680 -0.1910 O.2 1 UNK -0.2444 5 C3 -4.5630 -1.0500 -0.2660 C.ar 1 UNK 0.3523 6 N -3.1700 -0.9570 -0.4650 N.ar 1 UNK -0.2006 7 N1 -2.7700 0.3610 -0.4950 N.ar 1 UNK -0.1474 8 C4 -3.8670 1.0300 -0.3220 C.ar 1 UNK 0.1708 9 N2 -4.9820 0.2620 -0.1780 N.ar 1 UNK -0.2408 10 C5 -6.2420 0.7550 0.0140 C.ar 1 UNK 0.0859 11 C6 -6.4200 2.0830 0.0680 C.ar 1 UNK 0.0193 12 C7 -5.2810 2.9700 -0.0770 C.ar 1 UNK 0.0047 13 C8 -4.0370 2.4990 -0.2670 C.ar 1 UNK 0.0393 14 H -0.0110 -1.0410 0.8800 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 14 1 5 4 5 2 6 5 6 ar 7 5 9 ar 8 6 7 ar 9 7 8 ar 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03819_H_4 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7230 0.4580 -1.4590 C.3 1 UNK 0.1037 2 N -2.5430 -0.2380 -1.0000 N.ar 1 UNK -0.2384 3 N1 -1.3400 0.3520 -1.1160 N.ar 1 UNK -0.1667 4 C1 -0.4990 -0.5550 -0.6080 C.ar 1 UNK 0.1232 5 C2 -1.1550 -1.7220 -0.1680 C.ar 1 UNK 0.0564 6 C3 -2.4930 -1.4800 -0.4400 C.ar 1 UNK 0.1606 7 N2 -3.5360 -2.2950 -0.2030 N.ar 1 UNK -0.2253 8 C4 -3.1590 -3.4650 0.3660 C.ar 1 UNK 0.1006 9 C5 -1.8580 -3.8350 0.6900 C.ar 1 UNK 0.0208 10 C6 -0.8170 -2.9460 0.4210 C.ar 1 UNK 0.0062 11 H -4.1670 1.0660 -0.6570 H 1 UNK 0.0589 @BOND 1 1 2 1 2 1 11 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03819_H_5 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7230 0.4580 -1.4590 C.3 1 UNK 0.1554 2 N -2.5430 -0.2380 -1.0000 N.ar 1 UNK -0.2326 3 N1 -1.3400 0.3520 -1.1160 N.ar 1 UNK -0.1764 4 C1 -0.4990 -0.5550 -0.6080 C.ar 1 UNK 0.0593 5 C2 -1.1550 -1.7220 -0.1680 C.ar 1 UNK 0.0469 6 C3 -2.4930 -1.4800 -0.4400 C.ar 1 UNK 0.1603 7 N2 -3.5360 -2.2950 -0.2030 N.ar 1 UNK -0.2253 8 C4 -3.1590 -3.4650 0.3660 C.ar 1 UNK 0.1006 9 C5 -1.8580 -3.8350 0.6900 C.ar 1 UNK 0.0208 10 C6 -0.8170 -2.9460 0.4210 C.ar 1 UNK 0.0056 11 H 0.5810 -0.3480 -0.5690 H 1 UNK 0.0855 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03820_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7230 0.4580 -1.4590 C.3 1 UNK 0.1576 2 F -5.6860 -0.5390 0.3130 F 1 UNK -0.2044 3 C1 -5.2910 0.7320 0.4710 C.ar 1 UNK 0.1380 4 C2 -4.3310 1.2900 -0.3620 C.ar 1 UNK 0.0296 5 C3 -3.9220 2.6070 -0.2000 C.ar 1 UNK -0.0001 6 C4 -4.4840 3.3810 0.8150 C.ar 1 UNK -0.0001 7 C5 -5.4500 2.8310 1.6580 C.ar 1 UNK 0.0023 8 C6 -5.8530 1.5070 1.4860 C.ar 1 UNK 0.0294 9 N -2.5430 -0.2380 -1.0000 N.ar 1 UNK -0.2300 10 N1 -1.3400 0.3520 -1.1160 N.ar 1 UNK -0.1761 11 C7 -0.4990 -0.5550 -0.6080 C.ar 1 UNK 0.0593 12 C8 -1.1550 -1.7220 -0.1680 C.ar 1 UNK 0.0469 13 C9 -2.4930 -1.4800 -0.4400 C.ar 1 UNK 0.1605 14 N2 -3.5360 -2.2950 -0.2030 N.ar 1 UNK -0.2253 15 C10 -3.1590 -3.4650 0.3660 C.ar 1 UNK 0.1006 16 C11 -1.8580 -3.8350 0.6900 C.ar 1 UNK 0.0208 17 C12 -0.8170 -2.9460 0.4210 C.ar 1 UNK 0.0056 18 H 0.5810 -0.3480 -0.5690 H 1 UNK 0.0855 @BOND 1 1 9 1 2 1 4 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 ar 11 9 13 ar 12 10 11 ar 13 11 18 1 14 11 12 ar 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF03821_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2350 -2.0680 -0.1910 O.2 1 UNK -0.2446 2 C -4.5630 -1.0500 -0.2660 C.ar 1 UNK 0.3490 3 N -3.1700 -0.9570 -0.4650 N.ar 1 UNK -0.2260 4 N1 -2.7700 0.3610 -0.4950 N.ar 1 UNK -0.1508 5 C1 -3.8670 1.0300 -0.3220 C.ar 1 UNK 0.1705 6 N2 -4.9820 0.2620 -0.1780 N.ar 1 UNK -0.2410 7 C2 -6.2420 0.7550 0.0140 C.ar 1 UNK 0.0859 8 C3 -6.4200 2.0830 0.0680 C.ar 1 UNK 0.0193 9 C4 -5.2810 2.9700 -0.0770 C.ar 1 UNK 0.0047 10 C5 -4.0370 2.4990 -0.2670 C.ar 1 UNK 0.0393 11 H -2.4500 -1.7790 -0.5860 H 1 UNK 0.1937 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03821_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5430 -0.2380 -1.0000 N.ar 1 UNK -0.2595 2 N1 -1.3400 0.3520 -1.1160 N.ar 1 UNK -0.1698 3 C -0.4990 -0.5550 -0.6080 C.ar 1 UNK 0.1229 4 C1 -1.1550 -1.7220 -0.1680 C.ar 1 UNK 0.0562 5 C2 -2.4930 -1.4800 -0.4400 C.ar 1 UNK 0.1576 6 N2 -3.5360 -2.2950 -0.2030 N.ar 1 UNK -0.2256 7 C3 -3.1590 -3.4650 0.3660 C.ar 1 UNK 0.1006 8 C4 -1.8580 -3.8350 0.6900 C.ar 1 UNK 0.0208 9 C5 -0.8170 -2.9460 0.4210 C.ar 1 UNK 0.0062 10 H -3.4420 0.2920 -1.3500 H 1 UNK 0.1905 @BOND 1 1 10 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03821_H_3 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5430 -0.2380 -1.0000 N.ar 1 UNK -0.1291 2 N1 -1.3400 0.3520 -1.1160 N.ar 1 UNK -0.1549 3 C -0.4990 -0.5550 -0.6080 C.ar 1 UNK 0.0613 4 C1 -1.1550 -1.7220 -0.1680 C.ar 1 UNK 0.0490 5 C2 -2.4930 -1.4800 -0.4400 C.ar 1 UNK 0.1845 6 N2 -3.5360 -2.2950 -0.2030 N.ar 1 UNK -0.2236 7 C3 -3.1590 -3.4650 0.3660 C.ar 1 UNK 0.1006 8 C4 -1.8580 -3.8350 0.6900 C.ar 1 UNK 0.0208 9 C5 -0.8170 -2.9460 0.4210 C.ar 1 UNK 0.0056 10 H 0.5810 -0.3480 -0.5690 H 1 UNK 0.0855 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF03823_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6260 1.2490 -0.0370 O.3 1 UNK -0.4784 2 Br -8.8880 -1.4670 0.2920 Br 1 UNK -0.0458 3 C -7.2240 -0.6090 0.1870 C.ar 1 UNK 0.0731 4 C1 -6.6150 -0.0490 1.2920 C.ar 1 UNK 0.1118 5 N -5.4200 0.5750 1.2540 N.ar 1 UNK -0.1923 6 C2 -4.8410 0.6200 0.0390 C.ar 1 UNK 0.3167 7 N1 -5.3300 0.1150 -1.1100 N.ar 1 UNK -0.1923 8 C3 -6.5280 -0.4950 -0.9990 C.ar 1 UNK 0.1118 9 H -3.2240 1.6650 0.8980 H 1 UNK 0.2953 @BOND 1 1 6 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF03823_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6260 1.2490 -0.0370 O.3 1 UNK -0.4513 2 Br -8.8880 -1.4670 0.2920 Br 1 UNK -0.0458 3 C -7.2240 -0.6090 0.1870 C.ar 1 UNK 0.0731 4 C1 -6.6150 -0.0490 1.2920 C.ar 1 UNK 0.1118 5 N -5.4200 0.5750 1.2540 N.ar 1 UNK -0.1922 6 C2 -4.8410 0.6200 0.0390 C.ar 1 UNK 0.3197 7 N1 -5.3300 0.1150 -1.1100 N.ar 1 UNK -0.1922 8 C3 -6.5280 -0.4950 -0.9990 C.ar 1 UNK 0.1118 9 C4 -3.1070 1.7870 1.1730 C.3 1 UNK 0.1838 10 H -2.1270 2.2440 0.9710 H 1 UNK 0.0812 @BOND 1 1 6 1 2 1 9 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF03824_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9010 2.7240 -0.5350 N.ar 1 UNK -0.2322 2 C 2.5680 1.4250 -0.6890 C.ar 1 UNK 0.0431 3 C1 1.3210 0.9130 -0.3930 C.ar 1 UNK 0.0683 4 C2 0.4000 1.8230 0.0850 C.ar 1 UNK 0.2272 5 N1 0.6650 3.1340 0.2640 N.ar 1 UNK -0.1894 6 C3 1.9160 3.5100 -0.0610 C.ar 1 UNK 0.2009 7 C4 -1.7560 2.4170 0.8940 C.3 1 UNK 0.2072 8 C5 -3.1070 1.7870 1.1730 C.3 1 UNK 0.0512 9 O -0.8680 1.4170 0.4080 O.3 1 UNK -0.4602 10 H 3.3720 0.7820 -1.0760 H 1 UNK 0.0838 @BOND 1 1 2 ar 2 1 6 ar 3 2 10 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 7 9 1 10 7 8 1 @MOLECULE FDBF03824_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9010 2.7240 -0.5350 N.ar 1 UNK -0.2229 2 C 2.5680 1.4250 -0.6890 C.ar 1 UNK 0.0969 3 C1 1.3210 0.9130 -0.3930 C.ar 1 UNK 0.0275 4 C2 0.4000 1.8230 0.0850 C.ar 1 UNK 0.2196 5 N1 0.6650 3.1340 0.2640 N.ar 1 UNK -0.1898 6 C3 1.9160 3.5100 -0.0610 C.ar 1 UNK 0.2015 7 C4 -1.7560 2.4170 0.8940 C.3 1 UNK 0.2072 8 C5 -3.1070 1.7870 1.1730 C.3 1 UNK 0.0512 9 O -0.8680 1.4170 0.4080 O.3 1 UNK -0.4606 10 H 1.0730 -0.1500 -0.5280 H 1 UNK 0.0693 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 7 9 1 10 7 8 1 @MOLECULE FDBF03824_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9010 2.7240 -0.5350 N.ar 1 UNK -0.2222 2 C 2.5680 1.4250 -0.6890 C.ar 1 UNK 0.1055 3 C1 1.3210 0.9130 -0.3930 C.ar 1 UNK 0.0784 4 C2 0.4000 1.8230 0.0850 C.ar 1 UNK 0.2279 5 N1 0.6650 3.1340 0.2640 N.ar 1 UNK -0.1893 6 C3 1.9160 3.5100 -0.0610 C.ar 1 UNK 0.2015 7 C4 -1.7560 2.4170 0.8940 C.3 1 UNK 0.2026 8 C5 -3.1070 1.7870 1.1730 C.3 1 UNK 0.0212 9 O -0.8680 1.4170 0.4080 O.3 1 UNK -0.4605 10 H -3.5090 1.3710 0.2370 H 1 UNK 0.0350 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 7 9 1 9 7 8 1 10 8 10 1 @MOLECULE FDBF03825_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6260 1.2490 -0.0370 O.3 1 UNK -0.4471 2 C -1.7560 2.4170 0.8940 C.3 1 UNK 0.0213 3 C1 -3.1070 1.7870 1.1730 C.3 1 UNK 0.2042 4 Br -8.8880 -1.4670 0.2920 Br 1 UNK -0.0458 5 C2 -7.2240 -0.6090 0.1870 C.ar 1 UNK 0.0731 6 C3 -6.6150 -0.0490 1.2920 C.ar 1 UNK 0.1118 7 N -5.4200 0.5750 1.2540 N.ar 1 UNK -0.1922 8 C4 -4.8410 0.6200 0.0390 C.ar 1 UNK 0.3200 9 N1 -5.3300 0.1150 -1.1100 N.ar 1 UNK -0.1922 10 C5 -6.5280 -0.4950 -0.9990 C.ar 1 UNK 0.1118 11 H -1.0690 1.6440 0.5190 H 1 UNK 0.0350 @BOND 1 1 8 1 2 1 3 1 3 2 11 1 4 2 3 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03826_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 Br -8.8880 -1.4670 0.2920 Br 1 UNK -0.0458 2 C -7.2240 -0.6090 0.1870 C.ar 1 UNK 0.0728 3 C1 -6.6150 -0.0490 1.2920 C.ar 1 UNK 0.1081 4 N -5.4200 0.5750 1.2540 N.ar 1 UNK -0.2327 5 C2 -4.8410 0.6200 0.0390 C.ar 1 UNK 0.1175 6 N1 -5.3300 0.1150 -1.1100 N.ar 1 UNK -0.2327 7 C3 -6.5280 -0.4950 -0.9990 C.ar 1 UNK 0.1081 8 H -3.8660 1.1250 -0.0220 H 1 UNK 0.1047 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 8 1 8 6 7 ar @MOLECULE FDBF03827_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0320 2.3400 -0.7860 C.3 1 UNK 0.0060 2 F 4.3210 2.4860 -0.7510 F 1 UNK -0.2347 3 C1 3.6000 1.4170 -1.2090 C.3 1 UNK 0.1910 4 C2 2.3140 1.9350 -1.8220 C.3 1 UNK 0.2105 5 O 2.5150 3.0420 -2.6760 O.3 1 UNK -0.2176 6 C3 1.5360 2.3230 -0.5760 C.3 1 UNK 0.1441 7 O1 1.8750 1.3410 0.4190 O.3 1 UNK -0.3510 8 C4 3.0840 0.6680 0.0160 C.3 1 UNK 0.1771 9 C5 4.4980 0.6430 -2.1540 C.3 1 UNK 0.0407 10 H -0.4550 2.6200 0.1600 H 1 UNK 0.0338 @BOND 1 1 6 1 2 1 10 1 3 2 3 1 4 3 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF03827_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0320 2.3400 -0.7860 C.3 1 UNK 0.0348 2 F 4.3210 2.4860 -0.7510 F 1 UNK -0.2351 3 C1 3.6000 1.4170 -1.2090 C.3 1 UNK 0.1850 4 C2 2.3140 1.9350 -1.8220 C.3 1 UNK 0.2104 5 O 2.5150 3.0420 -2.6760 O.3 1 UNK -0.2176 6 C3 1.5360 2.3230 -0.5760 C.3 1 UNK 0.1478 7 O1 1.8750 1.3410 0.4190 O.3 1 UNK -0.3574 8 C4 3.0840 0.6680 0.0160 C.3 1 UNK 0.1262 9 C5 4.4980 0.6430 -2.1540 C.3 1 UNK 0.0403 10 H 2.8390 -0.3880 -0.1700 H 1 UNK 0.0656 @BOND 1 1 6 1 2 2 3 1 3 3 9 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 6 1 8 6 7 1 9 7 8 1 10 8 10 1 @MOLECULE FDBF03828_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8890 1.7580 -0.6090 C.3 1 UNK 0.1858 2 C1 -2.1470 0.2510 -0.7620 C.3 1 UNK 0.0042 3 N -0.5740 2.0250 -0.0390 N.3 1 UNK -0.1213 4 O -4.1680 2.2010 -0.2200 O.3 1 UNK -0.4475 5 C2 -2.9240 2.3620 0.3250 C.2 1 UNK 0.3342 6 O1 -2.6810 2.9100 1.3930 O.2 1 UNK -0.2485 7 C3 -5.2530 2.7310 0.5490 C.3 1 UNK 0.2086 8 C4 -6.5500 2.4730 -0.1860 C.3 1 UNK 0.0513 9 H -2.1350 -0.3250 0.1750 H 1 UNK 0.0333 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 2 9 1 5 4 5 1 6 4 7 1 7 5 6 2 8 7 8 1 @MOLECULE FDBF03828_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0190 -0.5460 0.5330 C.3 1 UNK 0.1676 2 N 0.2250 -0.5480 1.7510 N.3 1 UNK -0.2364 3 O 0.9590 -1.8290 -1.4400 O.3 1 UNK -0.4476 4 C1 0.9230 -1.9350 -0.0770 C.2 1 UNK 0.3326 5 O1 0.8230 -2.9810 0.5520 O.2 1 UNK -0.2486 6 C2 0.8690 -3.0630 -2.1590 C.3 1 UNK 0.2086 7 C3 0.9220 -2.7750 -3.6440 C.3 1 UNK 0.0513 8 C4 2.4910 -0.2070 0.8150 C.3 1 UNK 0.0305 9 H -0.8440 -0.4290 1.5180 H 1 UNK 0.1419 @BOND 1 1 4 1 2 1 8 1 3 1 2 1 4 2 9 1 5 3 6 1 6 3 4 1 7 4 5 2 8 6 7 1 @MOLECULE FDBF03828_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2050 1.8300 0.5080 O.3 1 UNK -0.4476 2 C 0.5390 1.5560 -0.6070 C.2 1 UNK 0.3326 3 O1 0.9800 2.3890 -1.3890 O.2 1 UNK -0.2486 4 C1 -0.4690 3.2160 0.7490 C.3 1 UNK 0.2086 5 C2 -1.2960 3.3480 2.0100 C.3 1 UNK 0.0513 6 N 0.0620 -0.3740 -1.9550 N.3 1 UNK -0.2364 7 C3 2.2210 -0.2860 -0.7410 C.3 1 UNK 0.0305 8 C4 0.7220 0.0530 -0.7270 C.3 1 UNK 0.1676 9 H -1.0130 -0.1430 -1.9280 H 1 UNK 0.1419 @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 8 1 5 4 5 1 6 6 9 1 7 6 8 1 8 7 8 1 @MOLECULE FDBF03828_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2790 0.8700 0.3100 C.3 1 UNK 0.1858 2 C1 3.1430 2.0010 -0.2680 C.3 1 UNK 0.0042 3 N 1.7240 1.2320 1.6090 N.3 1 UNK -0.1213 4 O 2.9390 -1.1670 -0.6710 O.3 1 UNK -0.4475 5 C2 3.0610 -0.4230 0.4690 C.2 1 UNK 0.3342 6 O1 3.6920 -0.7500 1.4660 O.2 1 UNK -0.2485 7 C3 3.6190 -2.4260 -0.6630 C.3 1 UNK 0.2086 8 C4 3.3860 -3.1210 -1.9870 C.3 1 UNK 0.0513 9 H 3.5330 1.8060 -1.2780 H 1 UNK 0.0333 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 2 9 1 5 4 7 1 6 4 5 1 7 5 6 2 8 7 8 1 @MOLECULE FDBF03828_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7290 -2.8110 0.9190 O.3 1 UNK -0.4476 2 C 2.4760 -2.3130 1.1530 C.2 1 UNK 0.3326 3 O1 1.9220 -2.2670 2.2440 O.2 1 UNK -0.2486 4 C1 4.4200 -3.3100 2.0690 C.3 1 UNK 0.2086 5 C2 5.2160 -2.1840 2.6930 C.3 1 UNK 0.0513 6 N 0.4410 -2.0770 -0.1010 N.3 1 UNK -0.2364 7 C3 2.1960 -0.3450 -0.3600 C.3 1 UNK 0.0305 8 C4 1.8780 -1.8360 -0.1600 C.3 1 UNK 0.1676 9 H -0.0560 -1.7390 -1.0220 H 1 UNK 0.1419 @BOND 1 1 2 1 2 1 4 1 3 2 8 1 4 2 3 2 5 4 5 1 6 6 9 1 7 6 8 1 8 7 8 1 @MOLECULE FDBF03828_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1070 1.2810 -0.7480 C.3 1 UNK 0.1676 2 C1 -5.1520 1.9010 -1.6660 C.3 1 UNK 0.0305 3 N -2.9730 2.1830 -0.6140 N.3 1 UNK -0.2364 4 O -4.3540 -1.0570 -0.8200 O.3 1 UNK -0.4513 5 C2 -3.6020 -0.0300 -1.3200 C.2 1 UNK 0.3325 6 O1 -2.6680 -0.1500 -2.1020 O.2 1 UNK -0.2486 7 C3 -3.9890 -2.3660 -1.2690 C.3 1 UNK 0.1691 8 C4 -4.7450 -2.6850 -2.5500 C.3 1 UNK 0.0473 9 C5 -4.2870 -3.3740 -0.1690 C.3 1 UNK 0.0473 10 H -2.3850 2.1560 0.3150 H 1 UNK 0.1419 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 10 1 5 4 5 1 6 4 7 1 7 5 6 2 8 7 8 1 9 7 9 1 @MOLECULE FDBF03829_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0460 0.1400 2.2000 C.ar 1 UNK 0.1462 2 C1 -0.8340 -1.2280 2.3760 C.ar 1 UNK 0.0373 3 C2 -0.1070 -1.6850 3.4740 C.ar 1 UNK 0.0031 4 C3 0.4090 -0.7750 4.3970 C.ar 1 UNK 0.0002 5 C4 0.1970 0.5920 4.2210 C.ar 1 UNK 0.0031 6 C5 -0.5300 1.0500 3.1220 C.ar 1 UNK 0.0373 7 C6 0.0320 2.3400 -0.7860 C.3 1 UNK 0.1265 8 P -2.0850 2.1420 0.7880 P.3 1 UNK 0.4293 9 O -0.5970 2.7020 0.4330 O.3 1 UNK -0.2918 10 O1 -1.7600 0.5880 1.1210 O.3 1 UNK -0.4237 11 O2 -2.6510 2.8750 1.9780 O.3 1 UNK -0.1333 12 H 1.1220 2.3280 -0.6330 H 1 UNK 0.0655 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 7 9 1 10 8 9 1 11 8 10 1 12 8 11 1 @MOLECULE FDBF03829_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0460 0.1400 2.2000 C.ar 1 UNK 0.1465 2 C1 -0.8340 -1.2280 2.3760 C.ar 1 UNK 0.0373 3 C2 -0.1070 -1.6850 3.4740 C.ar 1 UNK 0.0031 4 C3 0.4090 -0.7750 4.3970 C.ar 1 UNK 0.0002 5 C4 0.1970 0.5920 4.2210 C.ar 1 UNK 0.0031 6 C5 -0.5300 1.0500 3.1220 C.ar 1 UNK 0.0373 7 C6 0.0320 2.3400 -0.7860 C.3 1 UNK 0.1846 8 P -2.0850 2.1420 0.7880 P.3 1 UNK 0.3710 9 O -0.5970 2.7020 0.4330 O.3 1 UNK -0.2851 10 O1 -1.7600 0.5880 1.1210 O.3 1 UNK -0.4243 11 O2 -2.6510 2.8750 1.9780 O.2 1 UNK -0.2474 12 H -2.6740 2.1690 -0.1410 H 1 UNK 0.1737 @BOND 1 1 10 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 8 12 1 10 8 9 1 11 8 10 1 12 8 11 2 @MOLECULE FDBF03830_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1070 1.2810 -0.7480 C.3 1 UNK 0.0623 2 C1 -5.1520 1.9010 -1.6660 C.3 1 UNK 0.0148 3 N -2.9730 2.1830 -0.6140 N.3 1 UNK -0.1258 4 C2 0.0320 2.3400 -0.7860 C.3 1 UNK 0.1852 5 P -2.0850 2.1420 0.7880 P.3 1 UNK 0.4526 6 O -0.5970 2.7020 0.4330 O.3 1 UNK -0.2778 7 O1 -1.7600 0.5880 1.1210 O.2 1 UNK -0.2360 8 O2 -2.6510 2.8750 1.9780 O.3 1 UNK -0.1258 9 H -3.7410 0.3300 -1.1630 H 1 UNK 0.0505 @BOND 1 1 2 1 2 1 9 1 3 1 3 1 4 3 5 1 5 4 6 1 6 5 6 1 7 5 7 2 8 5 8 1 @MOLECULE FDBF03830_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1070 1.2810 -0.7480 C.3 1 UNK 0.1006 2 C1 -5.1520 1.9010 -1.6660 C.3 1 UNK 0.0209 3 N -2.9730 2.1830 -0.6140 N.3 1 UNK -0.1201 4 C2 0.0320 2.3400 -0.7860 C.3 1 UNK 0.1274 5 P -2.0850 2.1420 0.7880 P.3 1 UNK 0.4525 6 O -0.5970 2.7020 0.4330 O.3 1 UNK -0.2851 7 O1 -1.7600 0.5880 1.1210 O.2 1 UNK -0.2360 8 O2 -2.6510 2.8750 1.9780 O.3 1 UNK -0.1258 9 H 1.1220 2.3280 -0.6330 H 1 UNK 0.0656 @BOND 1 1 2 1 2 1 3 1 3 3 5 1 4 4 9 1 5 4 6 1 6 5 6 1 7 5 7 2 8 5 8 1 @MOLECULE FDBF03830_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1070 1.2810 -0.7480 C.3 1 UNK 0.1005 2 C1 -5.1520 1.9010 -1.6660 C.3 1 UNK 0.0209 3 N -2.9730 2.1830 -0.6140 N.3 1 UNK -0.1220 4 C2 0.0320 2.3400 -0.7860 C.3 1 UNK 0.1852 5 P -2.0850 2.1420 0.7880 P.3 1 UNK 0.4234 6 O -0.5970 2.7020 0.4330 O.3 1 UNK -0.2794 7 O1 -1.7600 0.5880 1.1210 O.3 1 UNK -0.3113 8 O2 -2.6510 2.8750 1.9780 O.2 1 UNK -0.2385 9 H -1.1860 0.2280 1.9880 H 1 UNK 0.2211 @BOND 1 1 2 1 2 1 3 1 3 3 5 1 4 4 6 1 5 5 6 1 6 5 7 1 7 5 8 2 8 7 9 1 @MOLECULE FDBF03831_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F 4.3210 2.4860 -0.7510 F 1 UNK -0.2351 2 C 3.6000 1.4170 -1.2090 C.3 1 UNK 0.1850 3 C1 2.3140 1.9350 -1.8220 C.3 1 UNK 0.2130 4 O 2.5150 3.0420 -2.6760 O.3 1 UNK -0.2175 5 C2 1.5360 2.3230 -0.5760 C.3 1 UNK 0.1773 6 O1 1.8750 1.3410 0.4190 O.3 1 UNK -0.3548 7 C3 3.0840 0.6680 0.0160 C.3 1 UNK 0.1263 8 C4 4.4980 0.6430 -2.1540 C.3 1 UNK 0.0403 9 H 2.8390 -0.3880 -0.1700 H 1 UNK 0.0656 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 5 1 7 5 6 1 8 6 7 1 9 7 9 1 @MOLECULE FDBF03831_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 F 4.3210 2.4860 -0.7510 F 1 UNK -0.2347 2 C 3.6000 1.4170 -1.2090 C.3 1 UNK 0.1907 3 C1 2.3140 1.9350 -1.8220 C.3 1 UNK 0.2069 4 O 2.5150 3.0420 -2.6760 O.3 1 UNK -0.2179 5 C2 1.5360 2.3230 -0.5760 C.3 1 UNK 0.1270 6 O1 1.8750 1.3410 0.4190 O.3 1 UNK -0.3548 7 C3 3.0840 0.6680 0.0160 C.3 1 UNK 0.1767 8 C4 4.4980 0.6430 -2.1540 C.3 1 UNK 0.0407 9 H 0.4460 2.3360 -0.7280 H 1 UNK 0.0655 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 5 1 7 5 9 1 8 5 6 1 9 6 7 1 @MOLECULE FDBF03833_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9750 0.7710 0.0570 C.3 1 UNK 0.0842 2 C1 1.1400 1.8140 -0.3900 C.3 1 UNK 0.1057 3 C2 0.4590 3.1820 -0.3230 C.3 1 UNK 0.0216 4 C3 -1.7520 -0.1760 0.9720 C.3 1 UNK -0.0075 5 O 3.3610 2.7120 -0.8480 O.3 1 UNK -0.2189 6 C4 2.6240 1.8680 0.0400 C.3 1 UNK 0.1993 7 N 0.4050 0.8980 0.4920 N.3 1 UNK -0.2171 8 H -2.7950 -0.2920 0.6410 H 1 UNK 0.0327 @BOND 1 1 7 1 2 1 4 1 3 2 3 1 4 2 6 1 5 2 7 1 6 4 8 1 7 5 6 1 @MOLECULE FDBF03833_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9750 0.7710 0.0570 C.3 1 UNK 0.0888 2 C1 1.1400 1.8140 -0.3900 C.3 1 UNK 0.0991 3 C2 0.4590 3.1820 -0.3230 C.3 1 UNK 0.0211 4 C3 -1.7520 -0.1760 0.9720 C.3 1 UNK 0.0203 5 O 3.3610 2.7120 -0.8480 O.3 1 UNK -0.2262 6 C4 2.6240 1.8680 0.0400 C.3 1 UNK 0.1466 7 N 0.4050 0.8980 0.4920 N.3 1 UNK -0.2172 8 H 3.1220 0.8870 0.0320 H 1 UNK 0.0676 @BOND 1 1 7 1 2 1 4 1 3 2 3 1 4 2 6 1 5 2 7 1 6 5 6 1 7 6 8 1 @MOLECULE FDBF03833_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1030 0.6430 0.2910 N.3 1 UNK -0.2172 2 O -2.2890 1.8600 1.2650 O.3 1 UNK -0.2262 3 C -2.3080 1.0920 0.0590 C.3 1 UNK 0.1466 4 C1 -1.2080 0.0080 0.1040 C.3 1 UNK 0.0991 5 C2 -1.1500 -0.8250 -1.1780 C.3 1 UNK 0.0211 6 C3 1.1430 -0.3630 0.4180 C.3 1 UNK 0.0888 7 C4 0.8630 -1.2580 1.6250 C.3 1 UNK 0.0203 8 H -3.3250 0.6850 -0.0420 H 1 UNK 0.0676 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF03833_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1030 0.6430 0.2910 N.3 1 UNK -0.2224 2 O -2.2890 1.8600 1.2650 O.3 1 UNK -0.2189 3 C -2.3080 1.0920 0.0590 C.3 1 UNK 0.1993 4 C1 -1.2080 0.0080 0.1040 C.3 1 UNK 0.1053 5 C2 -1.1500 -0.8250 -1.1780 C.3 1 UNK 0.0216 6 C3 1.1430 -0.3630 0.4180 C.3 1 UNK 0.0510 7 C4 0.8630 -1.2580 1.6250 C.3 1 UNK 0.0142 8 H 2.1210 0.1350 0.4960 H 1 UNK 0.0499 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF03833_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1030 0.6430 0.2910 N.3 1 UNK -0.2169 2 O 3.5330 -0.6480 0.6050 O.3 1 UNK -0.3805 3 C 2.5020 0.3290 0.5260 C.3 1 UNK 0.1544 4 C1 -1.2080 0.0080 0.1040 C.3 1 UNK 0.0888 5 C2 -1.1500 -0.8250 -1.1780 C.3 1 UNK 0.0203 6 C3 1.1430 -0.3630 0.4180 C.3 1 UNK 0.1020 7 C4 0.8630 -1.2580 1.6250 C.3 1 UNK 0.0215 8 H 4.5330 -0.3890 0.2290 H 1 UNK 0.2105 @BOND 1 1 4 1 2 1 6 1 3 2 8 1 4 2 3 1 5 3 6 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF03833_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1030 0.6430 0.2910 N.3 1 UNK -0.2186 2 O -2.2890 1.8600 1.2650 O.3 1 UNK -0.2262 3 C -2.3080 1.0920 0.0590 C.3 1 UNK 0.1466 4 C1 2.5020 0.3290 0.5260 C.3 1 UNK 0.0188 5 C2 -1.2080 0.0080 0.1040 C.3 1 UNK 0.0990 6 C3 -1.1500 -0.8250 -1.1780 C.3 1 UNK 0.0211 7 C4 1.1430 -0.3630 0.4180 C.3 1 UNK 0.0729 8 C5 0.8630 -1.2580 1.6250 C.3 1 UNK 0.0188 9 H -3.3250 0.6850 -0.0420 H 1 UNK 0.0676 @BOND 1 1 5 1 2 1 7 1 3 2 3 1 4 3 9 1 5 3 5 1 6 4 7 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF03833_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1030 0.6430 0.2910 N.3 1 UNK -0.2185 2 O -2.2890 1.8600 1.2650 O.3 1 UNK -0.2189 3 C -2.3080 1.0920 0.0590 C.3 1 UNK 0.1993 4 C1 2.5020 0.3290 0.5260 C.3 1 UNK -0.0089 5 C2 -1.2080 0.0080 0.1040 C.3 1 UNK 0.1057 6 C3 -1.1500 -0.8250 -1.1780 C.3 1 UNK 0.0216 7 C4 1.1430 -0.3630 0.4180 C.3 1 UNK 0.0687 8 C5 0.8630 -1.2580 1.6250 C.3 1 UNK 0.0185 9 H 3.2990 -0.4270 0.5870 H 1 UNK 0.0327 @BOND 1 1 5 1 2 1 7 1 3 2 3 1 4 3 5 1 5 4 7 1 6 4 9 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF03834_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.3330 0.3070 -2.2880 Cl 1 UNK -0.0825 2 C 0.1480 1.4390 -1.0780 C.ar 1 UNK 0.0557 3 C1 0.2270 1.1140 0.2540 C.ar 1 UNK 0.0143 4 C2 0.6110 2.0120 1.2230 C.ar 1 UNK -0.0013 5 C3 0.9350 3.3120 0.8340 C.ar 1 UNK -0.0002 6 C4 0.8650 3.6750 -0.5110 C.ar 1 UNK 0.0008 7 C5 0.4720 2.7380 -1.4670 C.ar 1 UNK 0.0111 8 O -0.0280 -0.3900 2.1600 O.3 1 UNK -0.2229 9 C6 -0.1200 -0.3060 0.7250 C.3 1 UNK 0.1538 10 H 0.6180 -1.0290 0.3470 H 1 UNK 0.0710 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 9 10 1 @MOLECULE FDBF03834_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3980 0.8770 -0.7180 C.3 1 UNK 0.1653 2 Cl 3.1330 0.5200 -2.0280 Cl 1 UNK -0.0825 3 C1 2.7350 1.7650 -0.9000 C.ar 1 UNK 0.0568 4 C2 1.4620 1.8650 -0.3400 C.ar 1 UNK 0.0281 5 C3 1.1760 2.8820 0.5690 C.ar 1 UNK 0.0568 6 Cl1 -0.3880 3.0420 1.2850 Cl 1 UNK -0.0825 7 C4 2.1650 3.8010 0.9200 C.ar 1 UNK 0.0112 8 C5 3.4390 3.7020 0.3610 C.ar 1 UNK 0.0017 9 C6 3.7240 2.6840 -0.5490 C.ar 1 UNK 0.0112 10 O 0.4510 -0.2220 0.1740 O.3 1 UNK -0.3772 11 H -0.3170 -0.9690 -0.0740 H 1 UNK 0.2109 @BOND 1 1 4 1 2 1 10 1 3 2 3 1 4 3 9 ar 5 3 4 ar 6 4 5 ar 7 5 7 ar 8 5 6 1 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF03835_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0795 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1959 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0712 4 C2 -3.8230 -1.3520 1.9900 C.3 1 UNK 0.0133 5 C3 -4.2710 -2.7820 2.3370 C.3 1 UNK 0.0011 6 C4 -4.9060 -0.3710 2.4800 C.3 1 UNK 0.0011 7 C5 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0133 8 C6 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0036 9 C7 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0003 10 C8 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0000 11 C9 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0003 12 C10 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0036 13 H -2.6750 -1.8810 0.1670 H 1 UNK 0.0509 @BOND 1 1 3 1 2 1 13 1 3 1 7 1 4 1 4 1 5 2 3 3 6 4 5 1 7 4 6 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03835_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1135 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1956 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0765 4 C2 -3.8230 -1.3520 1.9900 C.3 1 UNK 0.0182 5 C3 -4.2710 -2.7820 2.3370 C.3 1 UNK 0.0014 6 C4 -4.9060 -0.3710 2.4800 C.3 1 UNK 0.0014 7 C5 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0090 8 C6 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0116 9 C7 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0453 10 C8 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0083 11 C9 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0009 12 C10 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0033 13 H -3.4650 3.1580 -1.4530 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 7 1 3 1 4 1 4 2 3 3 5 4 5 1 6 4 6 1 7 7 8 ar 8 7 12 ar 9 8 9 ar 10 9 13 1 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03835_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1135 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1956 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0765 4 C2 -3.8230 -1.3520 1.9900 C.3 1 UNK 0.0182 5 C3 -4.2710 -2.7820 2.3370 C.3 1 UNK 0.0014 6 C4 -4.9060 -0.3710 2.4800 C.3 1 UNK 0.0014 7 C5 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0085 8 C6 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0039 9 C7 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0086 10 C8 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0451 11 C9 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0086 12 C10 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0039 13 H -1.4270 3.8710 -0.1680 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 7 1 3 1 4 1 4 2 3 3 5 4 5 1 6 4 6 1 7 7 8 ar 8 7 12 ar 9 8 9 ar 10 9 10 ar 11 10 13 1 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03835_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0796 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1959 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0712 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0142 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0133 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0036 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0003 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0000 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0003 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0036 11 C9 -1.6370 -1.9030 -1.2980 C.3 1 UNK 0.0011 12 H -3.7030 -1.2870 1.5220 H 1 UNK 0.0509 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 12 1 5 2 3 3 6 4 11 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03835_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1135 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1956 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0765 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0196 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0090 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0116 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0453 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0083 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0009 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0033 11 C9 -1.6370 -1.9030 -1.2980 C.3 1 UNK 0.0015 12 H -3.4650 3.1580 -1.4530 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03835_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1135 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1956 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0765 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0196 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0084 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0039 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0086 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0451 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0086 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0039 11 C9 -1.6370 -1.9030 -1.2980 C.3 1 UNK 0.0015 12 H -1.4270 3.8710 -0.1680 H 1 UNK 0.0630 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 12 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03835_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1132 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1956 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0765 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0150 5 C3 -2.8640 0.2850 0.2830 C.ar 1 UNK -0.0084 6 C4 -3.4830 1.1760 -0.5950 C.ar 1 UNK -0.0033 7 C5 -2.9700 2.4620 -0.7590 C.ar 1 UNK -0.0003 8 C6 -1.8380 2.8590 -0.0460 C.ar 1 UNK -0.0000 9 C7 -1.2200 1.9680 0.8320 C.ar 1 UNK -0.0003 10 C8 -1.7320 0.6810 0.9960 C.ar 1 UNK -0.0033 11 C9 -1.6370 -1.9030 -1.2980 C.3 1 UNK -0.0250 12 H -0.9350 -2.6980 -1.5900 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF03835_H_8 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9190 0.7400 -0.4740 C.3 1 UNK 0.0150 2 C1 -3.3640 0.1240 -0.5750 C.3 1 UNK 0.1132 3 N -3.8940 -0.0850 -3.1700 N.1 1 UNK -0.1956 4 C2 -3.6630 -0.0030 -2.0350 C.1 1 UNK 0.0765 5 C3 -3.3730 -1.2300 0.1760 C.ar 1 UNK -0.0084 6 C4 -3.6430 -2.4100 -0.5160 C.ar 1 UNK -0.0033 7 C5 -3.6510 -3.6300 0.1610 C.ar 1 UNK -0.0003 8 C6 -3.3880 -3.6690 1.5300 C.ar 1 UNK -0.0000 9 C7 -3.1180 -2.4880 2.2230 C.ar 1 UNK -0.0003 10 C8 -3.1100 -1.2690 1.5460 C.ar 1 UNK -0.0033 11 C9 -0.7970 -0.1110 -1.0980 C.3 1 UNK -0.0250 12 H 0.1700 0.3990 -0.9810 H 1 UNK 0.0313 @BOND 1 1 11 1 2 1 2 1 3 2 4 1 4 2 5 1 5 3 4 3 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF03835_H_9 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8590 1.9130 1.5600 C.3 1 UNK 0.0011 2 C1 1.0170 0.6490 0.6900 C.3 1 UNK 0.0133 3 C2 1.7010 1.0250 -0.6380 C.3 1 UNK 0.0011 4 C3 0.6940 -3.9080 -1.3320 C.ar 1 UNK -0.0000 5 C4 0.6730 -3.7650 0.0560 C.ar 1 UNK -0.0003 6 C5 0.3340 -2.5350 0.6270 C.ar 1 UNK -0.0036 7 C6 0.0140 -1.4440 -0.1840 C.ar 1 UNK -0.0133 8 C7 0.0150 -1.5980 -1.5750 C.ar 1 UNK -0.0036 9 C8 0.3580 -2.8240 -2.1500 C.ar 1 UNK -0.0003 10 C9 -0.3250 -0.0860 0.4450 C.3 1 UNK 0.0795 11 C10 -1.0070 -0.2910 1.7210 C.1 1 UNK 0.0712 12 N -1.5430 -0.4520 2.7350 N.1 1 UNK -0.1959 13 H -0.9810 0.4780 -0.2350 H 1 UNK 0.0509 @BOND 1 1 2 1 2 2 3 1 3 2 10 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 10 1 10 8 9 ar 11 10 13 1 12 10 11 1 13 11 12 3 @MOLECULE FDBF03836_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0696 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1962 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0678 4 C2 -3.8230 -1.3520 1.9900 C.3 1 UNK 0.0101 5 C3 -4.2710 -2.7820 2.3370 C.3 1 UNK 0.0007 6 C4 -4.9060 -0.3710 2.4800 C.3 1 UNK 0.0007 7 H -2.6750 -1.8810 0.1670 H 1 UNK 0.0473 @BOND 1 1 3 1 2 1 7 1 3 1 4 1 4 2 3 3 5 4 5 1 6 4 6 1 @MOLECULE FDBF03836_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0608 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1962 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0671 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0108 5 C3 -3.8230 -1.3520 1.9900 C.3 1 UNK 0.0094 6 C4 -4.2710 -2.7820 2.3370 C.3 1 UNK 0.0007 7 C5 -4.9060 -0.3710 2.4800 C.3 1 UNK 0.0007 8 H -3.0280 -0.1270 0.3360 H 1 UNK 0.0466 @BOND 1 1 3 1 2 1 4 1 3 1 8 1 4 1 5 1 5 2 3 3 6 5 6 1 7 5 7 1 @MOLECULE FDBF03836_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0872 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1959 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0717 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK -0.0112 5 C3 -3.8230 -1.3520 1.9900 C.3 1 UNK 0.0138 6 C4 -4.2710 -2.7820 2.3370 C.3 1 UNK 0.0011 7 C5 -4.9060 -0.3710 2.4800 C.3 1 UNK 0.0011 8 H -1.8420 -1.9880 -0.9140 H 1 UNK 0.0323 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 5 4 8 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF03836_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.0696 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1962 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0678 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0108 5 C3 -1.6370 -1.9030 -1.2980 C.3 1 UNK 0.0008 6 H -3.7030 -1.2870 1.5220 H 1 UNK 0.0473 @BOND 1 1 3 1 2 1 4 1 3 1 6 1 4 2 3 3 5 4 5 1 @MOLECULE FDBF03836_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4330 -1.1420 0.4650 C.3 1 UNK 0.1051 2 N -5.5810 -1.6170 -1.0160 N.1 1 UNK -0.1959 3 C1 -4.6420 -1.4000 -0.3700 C.1 1 UNK 0.0731 4 C2 -2.3500 -2.1980 0.0390 C.3 1 UNK 0.0116 5 C3 -1.6370 -1.9030 -1.2980 C.3 1 UNK -0.0253 6 H -0.9350 -2.6980 -1.5900 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 4 1 3 2 3 3 4 4 5 1 5 5 6 1 @MOLECULE FDBF03836_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8590 1.9130 1.5600 C.3 1 UNK 0.0011 2 C1 1.0170 0.6490 0.6900 C.3 1 UNK 0.0138 3 C2 1.7010 1.0250 -0.6380 C.3 1 UNK 0.0011 4 C3 -0.3250 -0.0860 0.4450 C.3 1 UNK 0.0872 5 C4 -1.0070 -0.2910 1.7210 C.1 1 UNK 0.0717 6 N -1.5430 -0.4520 2.7350 N.1 1 UNK -0.1959 7 C5 -1.2480 0.7080 -0.5110 C.3 1 UNK -0.0112 8 H -1.4960 1.7120 -0.1350 H 1 UNK 0.0323 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 7 1 5 4 5 1 6 5 6 3 7 7 8 1 @MOLECULE FDBF03838_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1400 1.8140 -0.3900 C.3 1 UNK 0.0124 2 C1 0.4590 3.1820 -0.3230 C.3 1 UNK -0.0016 3 O 5.1800 -3.1620 -0.0020 O.3 1 UNK -0.2866 4 C2 4.5640 -1.9480 0.0080 C.ar 1 UNK 0.1957 5 C3 4.5370 -1.1900 1.1780 C.ar 1 UNK 0.0418 6 C4 3.9050 0.0540 1.1890 C.ar 1 UNK 0.0014 7 C5 3.3090 0.5180 0.0290 C.ar 1 UNK 0.0076 8 C6 3.3260 -0.2210 -1.1410 C.ar 1 UNK 0.0014 9 C7 3.9580 -1.4640 -1.1520 C.ar 1 UNK 0.0418 10 O1 3.3610 2.7120 -0.8480 O.3 1 UNK -0.2186 11 C8 2.6240 1.8680 0.0400 C.3 1 UNK 0.1703 12 H 0.5900 1.1280 0.2710 H 1 UNK 0.0344 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 11 1 11 8 9 ar 12 10 11 1 @MOLECULE FDBF03838_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6280 -0.7560 1.9370 O.3 1 UNK -0.2186 2 C 2.5660 0.1000 0.7930 C.3 1 UNK 0.1703 3 O1 7.8100 0.4710 -1.2530 O.3 1 UNK -0.2866 4 C1 6.5450 0.3810 -0.7590 C.ar 1 UNK 0.1957 5 C2 5.6920 1.4830 -0.8240 C.ar 1 UNK 0.0418 6 C3 4.3950 1.3910 -0.3180 C.ar 1 UNK 0.0014 7 C4 3.9730 0.2000 0.2440 C.ar 1 UNK 0.0076 8 C5 4.8050 -0.9030 0.3180 C.ar 1 UNK 0.0014 9 C6 6.1020 -0.8120 -0.1880 C.ar 1 UNK 0.0418 10 C7 1.5400 -0.4520 -0.2220 C.3 1 UNK 0.0124 11 C8 1.8660 -1.8790 -0.6700 C.3 1 UNK -0.0016 12 H 0.5380 -0.4600 0.2320 H 1 UNK 0.0344 @BOND 1 1 2 1 2 2 10 1 3 2 7 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 10 12 1 @MOLECULE FDBF03839_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6280 -0.7560 1.9370 O.3 1 UNK -0.2263 2 C 2.5660 0.1000 0.7930 C.3 1 UNK 0.1452 3 N 0.2070 -0.4620 0.3820 N.3 1 UNK -0.2720 4 C1 -0.7850 -0.9750 -0.5720 C.3 1 UNK 0.0721 5 C2 -2.1760 -1.0420 0.0620 C.3 1 UNK 0.0174 6 C3 -2.6080 0.3240 0.6050 C.3 1 UNK 0.0029 7 C4 -1.5230 0.8780 1.5350 C.3 1 UNK 0.0174 8 C5 -0.1540 0.8820 0.8520 C.3 1 UNK 0.0721 9 C6 1.5400 -0.4520 -0.2220 C.3 1 UNK 0.0840 10 C7 1.8660 -1.8790 -0.6700 C.3 1 UNK 0.0197 11 H 3.5880 0.1720 0.3940 H 1 UNK 0.0675 @BOND 1 1 2 1 2 2 9 1 3 2 11 1 4 3 4 1 5 3 9 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF03839_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6280 -0.7560 1.9370 O.3 1 UNK -0.2189 2 C 2.5660 0.1000 0.7930 C.3 1 UNK 0.1979 3 N 0.2070 -0.4620 0.3820 N.3 1 UNK -0.2717 4 C1 -0.7850 -0.9750 -0.5720 C.3 1 UNK 0.0718 5 C2 -2.1760 -1.0420 0.0620 C.3 1 UNK 0.0132 6 C3 -2.6080 0.3240 0.6050 C.3 1 UNK -0.0197 7 C4 -1.5230 0.8780 1.5350 C.3 1 UNK 0.0132 8 C5 -0.1540 0.8820 0.8520 C.3 1 UNK 0.0718 9 C6 1.5400 -0.4520 -0.2220 C.3 1 UNK 0.0907 10 C7 1.8660 -1.8790 -0.6700 C.3 1 UNK 0.0201 11 H -3.5760 0.2560 1.1230 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 9 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF03839_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6280 -0.7560 1.9370 O.3 1 UNK -0.2263 2 C 2.5660 0.1000 0.7930 C.3 1 UNK 0.1452 3 N 0.2070 -0.4620 0.3820 N.3 1 UNK -0.2720 4 C1 -0.7850 -0.9750 -0.5720 C.3 1 UNK 0.0721 5 C2 -2.1760 -1.0420 0.0620 C.3 1 UNK 0.0174 6 C3 -2.6080 0.3240 0.6050 C.3 1 UNK 0.0028 7 C4 -1.5230 0.8780 1.5350 C.3 1 UNK 0.0174 8 C5 -0.1540 0.8820 0.8520 C.3 1 UNK 0.0721 9 C6 1.5400 -0.4520 -0.2220 C.3 1 UNK 0.0840 10 C7 1.8660 -1.8790 -0.6700 C.3 1 UNK 0.0197 11 C8 -3.9510 0.2290 1.3240 C.3 1 UNK 0.0001 12 H 3.5880 0.1720 0.3940 H 1 UNK 0.0675 @BOND 1 1 2 1 2 2 9 1 3 2 12 1 4 3 4 1 5 3 9 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 11 1 10 6 7 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF03839_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6280 -0.7560 1.9370 O.3 1 UNK -0.2189 2 C 2.5660 0.1000 0.7930 C.3 1 UNK 0.1979 3 N 0.2070 -0.4620 0.3820 N.3 1 UNK -0.2716 4 C1 -0.7850 -0.9750 -0.5720 C.3 1 UNK 0.0721 5 C2 -2.1760 -1.0420 0.0620 C.3 1 UNK 0.0171 6 C3 -2.6080 0.3240 0.6050 C.3 1 UNK -0.0015 7 C4 -1.5230 0.8780 1.5350 C.3 1 UNK 0.0171 8 C5 -0.1540 0.8820 0.8520 C.3 1 UNK 0.0721 9 C6 1.5400 -0.4520 -0.2220 C.3 1 UNK 0.0907 10 C7 1.8660 -1.8790 -0.6700 C.3 1 UNK 0.0201 11 C8 -3.9510 0.2290 1.3240 C.3 1 UNK -0.0263 12 H -4.7900 0.2020 0.6140 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 9 1 3 3 4 1 4 3 9 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 9 10 1 12 11 12 1 @MOLECULE FDBF03841_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6280 -0.7560 1.9370 O.3 1 UNK -0.2168 2 C 2.5660 0.1000 0.7930 C.3 1 UNK 0.1887 3 O1 7.8100 0.4710 -1.2530 O.3 1 UNK -0.2866 4 C1 6.5450 0.3810 -0.7590 C.ar 1 UNK 0.1957 5 C2 5.6920 1.4830 -0.8240 C.ar 1 UNK 0.0418 6 C3 4.3950 1.3910 -0.3180 C.ar 1 UNK 0.0015 7 C4 3.9730 0.2000 0.2440 C.ar 1 UNK 0.0092 8 C5 4.8050 -0.9030 0.3180 C.ar 1 UNK 0.0015 9 C6 6.1020 -0.8120 -0.1880 C.ar 1 UNK 0.0418 10 N 0.2070 -0.4620 0.3820 N.3 1 UNK -0.2714 11 C7 -0.7850 -0.9750 -0.5720 C.3 1 UNK 0.0718 12 C8 -2.1760 -1.0420 0.0620 C.3 1 UNK 0.0132 13 C9 -2.6080 0.3240 0.6050 C.3 1 UNK -0.0197 14 C10 -1.5230 0.8780 1.5350 C.3 1 UNK 0.0132 15 C11 -0.1540 0.8820 0.8520 C.3 1 UNK 0.0718 16 C12 1.5400 -0.4520 -0.2220 C.3 1 UNK 0.0924 17 C13 1.8660 -1.8790 -0.6700 C.3 1 UNK 0.0204 18 H -3.5760 0.2560 1.1230 H 1 UNK 0.0316 @BOND 1 1 2 1 2 2 16 1 3 2 7 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 10 16 1 13 10 15 1 14 11 12 1 15 12 13 1 16 13 18 1 17 13 14 1 18 14 15 1 19 16 17 1 @MOLECULE FDBF03841_H_2 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6280 -0.7560 1.9370 O.3 1 UNK -0.2168 2 C 2.5660 0.1000 0.7930 C.3 1 UNK 0.1887 3 O1 7.8100 0.4710 -1.2530 O.3 1 UNK -0.2866 4 C1 6.5450 0.3810 -0.7590 C.ar 1 UNK 0.1957 5 C2 5.6920 1.4830 -0.8240 C.ar 1 UNK 0.0418 6 C3 4.3950 1.3910 -0.3180 C.ar 1 UNK 0.0015 7 C4 3.9730 0.2000 0.2440 C.ar 1 UNK 0.0092 8 C5 4.8050 -0.9030 0.3180 C.ar 1 UNK 0.0015 9 C6 6.1020 -0.8120 -0.1880 C.ar 1 UNK 0.0418 10 N 0.2070 -0.4620 0.3820 N.3 1 UNK -0.2714 11 C7 -0.7850 -0.9750 -0.5720 C.3 1 UNK 0.0721 12 C8 -2.1760 -1.0420 0.0620 C.3 1 UNK 0.0171 13 C9 -2.6080 0.3240 0.6050 C.3 1 UNK -0.0015 14 C10 -1.5230 0.8780 1.5350 C.3 1 UNK 0.0171 15 C11 -0.1540 0.8820 0.8520 C.3 1 UNK 0.0721 16 C12 1.5400 -0.4520 -0.2220 C.3 1 UNK 0.0924 17 C13 1.8660 -1.8790 -0.6700 C.3 1 UNK 0.0204 18 C14 -3.9510 0.2290 1.3240 C.3 1 UNK -0.0263 19 H -4.7900 0.2020 0.6140 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 16 1 3 2 7 1 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 12 10 16 1 13 10 15 1 14 11 12 1 15 12 13 1 16 13 18 1 17 13 14 1 18 14 15 1 19 16 17 1 20 18 19 1 @MOLECULE FDBF03864_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.6640 -7.2020 -0.5170 C.3 1 UNK 0.1839 2 C1 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0191 3 C2 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0773 4 C3 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3408 5 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4501 6 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2449 7 C4 13.7190 -7.4440 0.6490 C.3 1 UNK 0.0309 8 H 18.2970 -8.0110 -0.1220 H 1 UNK 0.0812 @BOND 1 1 5 1 2 1 8 1 3 2 3 2 4 2 7 1 5 3 4 1 6 4 6 2 7 4 5 1 @MOLECULE FDBF03864_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 17.6640 -7.2020 -0.5170 C.3 1 UNK 0.2560 2 C1 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0604 3 C2 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0694 4 C3 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3406 5 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4413 6 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2449 7 C4 13.7190 -7.4440 0.6490 C.3 1 UNK 0.0221 8 H 12.4860 -8.9170 -0.4660 H 1 UNK 0.0587 @BOND 1 1 5 1 2 2 3 2 3 2 8 1 4 2 7 1 5 3 4 1 6 4 6 2 7 4 5 1 @MOLECULE FDBF03864_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0330 -0.1210 -1.3920 O.3 1 UNK -0.4413 2 C -5.2350 -0.6940 -0.4510 C.2 1 UNK 0.3412 3 O1 -4.9370 -1.8750 -0.3610 O.2 1 UNK -0.2449 4 C1 -4.7780 0.3770 0.4610 C.2 1 UNK 0.0770 5 C2 -3.9690 0.0810 1.4870 C.2 1 UNK -0.0241 6 C3 -6.5700 -1.0170 -2.3700 C.3 1 UNK 0.2560 7 C4 -3.4610 1.1080 2.4590 C.3 1 UNK 0.0000 8 H -2.3640 1.1800 2.4750 H 1 UNK 0.0361 @BOND 1 1 6 1 2 1 2 1 3 2 3 2 4 2 4 1 5 4 5 2 6 5 7 1 7 7 8 1 @MOLECULE FDBF03865_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2277 2 C 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1306 3 C1 1.6330 -2.8410 0.7650 C.3 1 UNK 0.0022 4 C2 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0244 5 C3 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0022 6 C4 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0022 7 H 3.3990 -0.6850 -0.1540 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 7 1 3 2 4 1 4 3 4 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF03865_H_11 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2204 2 C 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1816 3 C1 1.6330 -2.8410 0.7650 C.3 1 UNK -0.0238 4 C2 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0267 5 C3 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0023 6 C4 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0023 7 H 1.0460 -3.0460 -0.1420 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 4 1 3 3 7 1 4 3 4 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF03865_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9000 1.9440 -0.0590 C.3 1 UNK 0.1307 2 O -5.9890 1.8540 -0.9830 O.3 1 UNK -0.2277 3 C1 -6.1610 3.6250 1.3420 C.3 1 UNK 0.0023 4 C2 -4.8500 3.3470 0.5830 C.3 1 UNK 0.0285 5 H -3.9590 1.7180 -0.5830 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 5 1 3 1 4 1 4 3 4 1 @MOLECULE FDBF03865_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9000 1.9440 -0.0590 C.3 1 UNK 0.1306 2 O -5.9890 1.8540 -0.9830 O.3 1 UNK -0.2277 3 C1 -6.1610 3.6250 1.3420 C.3 1 UNK 0.0023 4 C2 -4.8500 3.3470 0.5830 C.3 1 UNK 0.0264 5 C3 -4.6180 4.4430 -0.4770 C.3 1 UNK 0.0023 6 H -3.9590 1.7180 -0.5830 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 6 1 3 1 4 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF03865_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4390 -0.8050 -0.4960 O.3 1 UNK -0.3820 2 C 2.0870 -1.8970 0.1370 C.3 1 UNK 0.1372 3 C1 3.4320 -1.4100 0.6880 C.3 1 UNK 0.0317 4 C2 4.1990 -2.5160 1.4020 C.3 1 UNK 0.0026 5 H 0.8230 -0.2380 0.2170 H 1 UNK 0.2104 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 @MOLECULE FDBF03865_H_4 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0960 -0.4600 -0.2280 C.3 1 UNK -0.0237 2 C1 3.5750 -0.1210 0.0760 C.3 1 UNK 0.0310 3 O 5.0300 1.5830 1.0060 O.3 1 UNK -0.2204 4 C2 3.6690 1.2590 0.7490 C.3 1 UNK 0.1818 5 H 1.4230 -0.4500 0.6420 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 5 1 3 2 4 1 4 3 4 1 @MOLECULE FDBF03865_H_5 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4170 3.9350 -0.2310 O.3 1 UNK -0.2208 2 C 1.8930 2.6330 0.0930 C.3 1 UNK 0.1778 3 C1 0.8050 1.6150 -0.2320 C.3 1 UNK 0.0107 4 C2 -0.4790 1.8320 0.5660 C.3 1 UNK -0.0019 5 H 1.2000 0.6090 -0.0280 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 3 4 1 @MOLECULE FDBF03865_H_6 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3630 0.4140 -0.2690 C.3 1 UNK -0.0237 2 C1 -0.5520 0.0010 0.9630 C.3 1 UNK 0.0310 3 O 1.5830 -0.2760 2.0400 O.3 1 UNK -0.2204 4 C2 0.9870 -0.0410 0.7470 C.3 1 UNK 0.1818 5 H -2.4370 0.4140 -0.0310 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 1 3 2 4 1 4 3 4 1 @MOLECULE FDBF03865_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK -0.0238 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK 0.0288 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK 0.0024 4 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2204 5 C3 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1817 6 H -3.9550 2.3950 -0.3390 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 2 1 3 2 5 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF03865_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4640 -3.1600 1.0720 C.3 1 UNK 0.0293 2 C1 -2.2650 -3.9360 0.5230 C.3 1 UNK 0.0026 3 C2 -4.1670 -3.9690 2.1600 C.3 1 UNK 0.0026 4 C3 -3.0420 -1.7910 1.6120 C.3 1 UNK 0.1371 5 O -2.4510 -1.0220 0.5740 O.3 1 UNK -0.3820 6 H -2.1270 -0.0360 0.9380 H 1 UNK 0.2104 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF03865_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2208 2 C 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1780 3 C1 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0117 4 C2 3.6220 -4.2150 0.0990 C.3 1 UNK -0.0016 5 C3 3.8590 -2.5600 1.9410 C.3 1 UNK -0.0016 6 H 2.0890 -2.8320 0.7090 H 1 UNK 0.0343 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 6 1 5 3 5 1 @MOLECULE FDBF03866_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0330 -0.1210 -1.3920 O.3 1 UNK -0.4413 2 C -5.2350 -0.6940 -0.4510 C.2 1 UNK 0.3412 3 O1 -4.9370 -1.8750 -0.3610 O.2 1 UNK -0.2449 4 C1 -4.7780 0.3770 0.4610 C.2 1 UNK 0.0773 5 C2 -3.9690 0.0810 1.4870 C.2 1 UNK -0.0198 6 C3 -6.5700 -1.0170 -2.3700 C.3 1 UNK 0.2560 7 C4 -1.9320 1.2090 2.4810 C.3 1 UNK -0.0217 8 C5 -3.4610 1.1080 2.4590 C.3 1 UNK 0.0217 9 H -1.5090 1.5340 1.5190 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 2 1 3 2 3 2 4 2 4 1 5 4 5 2 6 5 8 1 7 7 9 1 8 7 8 1 @MOLECULE FDBF03867_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2186 2 C 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1702 3 C1 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0023 4 C2 3.3080 -0.2980 -0.0430 C.2 1 UNK 0.0058 5 C3 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0132 6 C4 3.6220 -4.2150 0.0990 C.3 1 UNK -0.0014 7 C5 3.8590 -2.5600 1.9410 C.3 1 UNK -0.0014 8 H 2.0890 -2.8320 0.7090 H 1 UNK 0.0346 @BOND 1 1 2 1 2 2 4 1 3 2 5 1 4 3 4 2 5 5 6 1 6 5 8 1 7 5 7 1 @MOLECULE FDBF03867_H_11 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2183 2 C 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1735 3 C1 1.6330 -2.8410 0.7650 C.3 1 UNK -0.0236 4 C2 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0023 5 C3 3.3080 -0.2980 -0.0430 C.2 1 UNK 0.0061 6 C4 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0282 7 C5 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0025 8 C6 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0025 9 H 1.0460 -3.0460 -0.1420 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 9 1 5 3 6 1 6 4 5 2 7 6 7 1 8 6 8 1 @MOLECULE FDBF03867_H_12 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4640 -0.8320 1.7020 O.3 1 UNK -0.2183 2 C -3.0610 -0.6240 0.3460 C.3 1 UNK 0.1732 3 C1 -1.5880 -0.3020 0.3830 C.2 1 UNK -0.0028 4 C2 -0.6460 -1.0940 -0.1530 C.2 1 UNK -0.0549 5 C3 -3.9530 0.4670 -0.3270 C.3 1 UNK 0.0321 6 C4 -5.4370 0.0500 -0.2360 C.3 1 UNK 0.0029 7 C5 -3.7920 1.8170 0.4000 C.3 1 UNK 0.0029 8 C6 -3.6060 0.6570 -1.8170 C.3 1 UNK 0.0029 9 H 0.4350 -0.8920 -0.1390 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 5 1 3 2 3 1 4 3 4 2 5 4 9 1 6 5 8 1 7 5 6 1 8 5 7 1 @MOLECULE FDBF03867_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.1448 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.2212 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK 0.0375 4 C2 9.0570 -18.6190 0.6470 C.3 1 UNK -0.0235 5 C3 7.9150 -17.7300 1.1730 C.3 1 UNK 0.0301 6 C4 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0024 7 C5 5.4950 -17.2660 1.0860 C.2 1 UNK 0.0033 8 H 10.0230 -18.1920 0.9570 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 1 5 1 4 1 3 1 5 4 8 1 6 4 5 1 7 6 7 2 @MOLECULE FDBF03867_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5470 -18.2720 0.7140 C.3 1 UNK 0.1446 2 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.2212 3 C1 6.2480 -19.6050 1.4260 C.3 1 UNK 0.0375 4 C2 9.0570 -18.6190 0.6470 C.3 1 UNK 0.0030 5 C3 7.9150 -17.7300 1.1730 C.3 1 UNK 0.0346 6 C4 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0550 7 C5 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0056 8 H 3.8310 -16.0870 0.5090 H 1 UNK 0.0621 @BOND 1 1 2 1 2 1 7 1 3 1 5 1 4 1 3 1 5 4 5 1 6 6 8 1 7 6 7 2 @MOLECULE FDBF03867_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3880 -3.0510 0.0670 C.3 1 UNK -0.0234 2 C1 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0023 3 C2 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0061 4 O 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2183 5 C3 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1737 6 C4 0.8350 -3.9700 -0.0050 C.3 1 UNK 0.0330 7 H -1.2390 -3.4990 0.6010 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 7 1 3 2 3 2 4 3 5 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF03867_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3880 -3.0510 0.0670 C.3 1 UNK 0.0031 2 C1 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0549 3 C2 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0028 4 O 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2183 5 C3 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1734 6 C4 0.8350 -3.9700 -0.0050 C.3 1 UNK 0.0375 7 H 2.8580 0.0830 -0.1740 H 1 UNK 0.0621 @BOND 1 1 6 1 2 2 7 1 3 2 3 2 4 3 5 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF03867_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4360 1.4380 1.6130 C.3 1 UNK 0.0124 2 C1 -5.8640 1.9830 1.7610 C.3 1 UNK -0.0016 3 C2 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0023 4 C3 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0058 5 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2186 6 C4 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1700 7 H -3.8350 2.0900 0.9630 H 1 UNK 0.0344 @BOND 1 1 7 1 2 1 6 1 3 1 2 1 4 3 4 2 5 4 6 1 6 5 6 1 @MOLECULE FDBF03867_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK -0.0235 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK 0.0305 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK 0.0026 4 C3 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0023 5 C4 -3.0350 -0.6130 1.0760 C.2 1 UNK 0.0061 6 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2183 7 C5 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1736 8 H -3.9550 2.3950 -0.3390 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 2 1 3 2 7 1 4 2 3 1 5 4 5 2 6 5 7 1 7 6 7 1 @MOLECULE FDBF03867_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5920 2.3540 0.6990 C.3 1 UNK 0.0030 2 C1 -4.4360 1.4380 1.6130 C.3 1 UNK 0.0347 3 C2 -5.8640 1.9830 1.7610 C.3 1 UNK 0.0030 4 C3 -2.5290 -1.1690 -0.0350 C.2 1 UNK -0.0549 5 C4 -3.0350 -0.6130 1.0760 C.2 1 UNK -0.0028 6 O -5.1240 -0.8460 2.1270 O.3 1 UNK -0.2183 7 C5 -4.4260 -0.0480 1.1700 C.3 1 UNK 0.1733 8 H -1.5120 -1.5820 -0.1040 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 4 8 1 5 4 5 2 6 5 7 1 7 6 7 1 @MOLECULE FDBF03867_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9670 4.6940 0.8760 C.3 1 UNK -0.0234 2 C1 8.5290 3.6080 -0.1240 C.3 1 UNK 0.0330 3 O 6.2370 3.5420 0.6820 O.3 1 UNK -0.2183 4 C2 7.4130 2.7480 0.4960 C.3 1 UNK 0.1737 5 C3 6.9600 0.3670 0.0390 C.2 1 UNK -0.0023 6 C4 7.0980 1.6090 -0.4280 C.2 1 UNK 0.0061 7 H 9.7210 5.3420 0.4060 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 7 1 3 2 4 1 4 3 4 1 5 4 6 1 6 5 6 2 @MOLECULE FDBF03867_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9670 4.6940 0.8760 C.3 1 UNK 0.0031 2 C1 8.5290 3.6080 -0.1240 C.3 1 UNK 0.0375 3 O 6.2370 3.5420 0.6820 O.3 1 UNK -0.2183 4 C2 7.4130 2.7480 0.4960 C.3 1 UNK 0.1734 5 C3 6.9600 0.3670 0.0390 C.2 1 UNK -0.0549 6 C4 7.0980 1.6090 -0.4280 C.2 1 UNK -0.0028 7 H 6.7240 -0.4650 -0.6410 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 4 1 3 3 4 1 4 4 6 1 5 5 7 1 6 5 6 2 @MOLECULE FDBF03871_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1633 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0556 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0421 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1493 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2963 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0973 8 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2183 9 C5 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1738 10 C6 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0259 11 C7 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0016 12 C8 0.8350 -3.9700 -0.0050 C.3 1 UNK 0.0404 13 H 1.1080 1.4450 0.6350 H 1 UNK 0.0395 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 10 1 5 3 4 1 6 4 5 1 7 4 13 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 11 1 12 9 12 1 13 10 11 2 @MOLECULE FDBF03871_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3880 -3.0510 0.0670 C.3 1 UNK -0.0234 2 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 3 C1 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1637 4 C2 2.9680 0.4210 0.0000 C.3 1 UNK 0.0599 5 C3 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0715 6 C4 2.7470 2.7680 0.0460 C.2 1 UNK 0.1536 7 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 8 C5 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0977 9 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2183 10 C6 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1734 11 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0255 12 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0016 13 C9 0.8350 -3.9700 -0.0050 C.3 1 UNK 0.0330 14 H -1.2390 -3.4990 0.6010 H 1 UNK 0.0313 @BOND 1 1 13 1 2 1 14 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 11 1 7 4 5 1 8 5 6 1 9 6 8 1 10 6 7 2 11 9 10 1 12 10 12 1 13 10 13 1 14 11 12 2 @MOLECULE FDBF03871_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3880 -3.0510 0.0670 C.3 1 UNK 0.0031 2 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 3 C1 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1633 4 C2 2.9680 0.4210 0.0000 C.3 1 UNK 0.0556 5 C3 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0421 6 C4 2.7470 2.7680 0.0460 C.2 1 UNK 0.1493 7 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2963 8 C5 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0973 9 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2183 10 C6 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1737 11 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0259 12 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0016 13 C9 0.8350 -3.9700 -0.0050 C.3 1 UNK 0.0375 14 H 1.1080 1.4450 0.6350 H 1 UNK 0.0395 @BOND 1 1 13 1 2 2 3 1 3 3 8 1 4 3 4 1 5 4 11 1 6 4 5 1 7 5 6 1 8 5 14 1 9 6 8 1 10 6 7 2 11 9 10 1 12 10 12 1 13 10 13 1 14 11 12 2 @MOLECULE FDBF03871_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2020 -2.9970 0.3350 C.3 1 UNK 0.0112 2 O -0.7520 -4.5660 -0.7370 O.3 1 UNK -0.2187 3 C1 -0.9470 -3.1650 -0.5320 C.3 1 UNK 0.1695 4 O1 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2223 5 C2 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1637 6 C3 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0599 7 C4 2.2350 0.4110 0.3560 C.3 1 UNK 0.0715 8 C5 3.7080 0.7600 0.4260 C.2 1 UNK 0.1536 9 O2 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 10 C6 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0977 11 C7 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0256 12 C8 0.2890 -2.6050 0.1140 C.2 1 UNK 0.0013 13 H -2.6040 -1.9730 0.3230 H 1 UNK 0.0342 @BOND 1 1 3 1 2 1 13 1 3 2 3 1 4 3 12 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 10 1 12 8 9 2 13 11 12 2 @MOLECULE FDBF03871_H_5 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2183 2 C 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1736 3 O1 4.1720 3.2140 -1.1460 O.3 1 UNK -0.2223 4 C1 2.7710 3.0350 -1.2750 C.3 1 UNK 0.1633 5 C2 2.2810 1.9710 -0.2840 C.3 1 UNK 0.0556 6 C3 0.7770 2.2550 -0.1530 C.3 1 UNK 0.0421 7 C4 0.7510 3.7640 -0.2840 C.2 1 UNK 0.1493 8 O2 -0.1980 4.4710 0.0360 O.2 1 UNK -0.2963 9 C5 2.0290 4.3070 -0.8690 C.3 1 UNK 0.0973 10 C6 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0259 11 C7 3.3080 -0.2980 -0.0430 C.2 1 UNK 0.0016 12 C8 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0347 13 C9 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0030 14 C10 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0030 15 H 0.3480 1.9070 0.7980 H 1 UNK 0.0395 @BOND 1 1 2 1 2 2 11 1 3 2 12 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 6 15 1 11 7 9 1 12 7 8 2 13 10 11 2 14 12 13 1 15 12 14 1 @MOLECULE FDBF03871_H_6 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2186 2 C 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1699 3 O1 4.1720 3.2140 -1.1460 O.3 1 UNK -0.2223 4 C1 2.7710 3.0350 -1.2750 C.3 1 UNK 0.1637 5 C2 2.2810 1.9710 -0.2840 C.3 1 UNK 0.0599 6 C3 0.7770 2.2550 -0.1530 C.3 1 UNK 0.0715 7 C4 0.7510 3.7640 -0.2840 C.2 1 UNK 0.1536 8 O2 -0.1980 4.4710 0.0360 O.2 1 UNK -0.2960 9 C5 2.0290 4.3070 -0.8690 C.3 1 UNK 0.0977 10 C6 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0256 11 C7 3.3080 -0.2980 -0.0430 C.2 1 UNK 0.0013 12 C8 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0132 13 C9 3.6220 -4.2150 0.0990 C.3 1 UNK -0.0014 14 C10 3.8590 -2.5600 1.9410 C.3 1 UNK -0.0014 15 H 2.0890 -2.8320 0.7090 H 1 UNK 0.0346 @BOND 1 1 2 1 2 2 11 1 3 2 12 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 7 9 1 11 7 8 2 12 10 11 2 13 12 13 1 14 12 15 1 15 12 14 1 @MOLECULE FDBF03871_H_7 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2183 2 C 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1735 3 O1 4.1720 3.2140 -1.1460 O.3 1 UNK -0.2223 4 C1 2.7710 3.0350 -1.2750 C.3 1 UNK 0.1633 5 C2 2.2810 1.9710 -0.2840 C.3 1 UNK 0.0556 6 C3 0.7770 2.2550 -0.1530 C.3 1 UNK 0.0421 7 C4 0.7510 3.7640 -0.2840 C.2 1 UNK 0.1493 8 O2 -0.1980 4.4710 0.0360 O.2 1 UNK -0.2963 9 C5 2.0290 4.3070 -0.8690 C.3 1 UNK 0.0973 10 C6 1.6330 -2.8410 0.7650 C.3 1 UNK 0.0029 11 C7 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0259 12 C8 3.3080 -0.2980 -0.0430 C.2 1 UNK 0.0016 13 C9 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0321 14 C10 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0029 15 C11 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0029 16 H 0.3480 1.9070 0.7980 H 1 UNK 0.0395 @BOND 1 1 2 1 2 2 12 1 3 2 13 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 11 1 8 5 6 1 9 6 7 1 10 6 16 1 11 7 9 1 12 7 8 2 13 10 13 1 14 11 12 2 15 13 14 1 16 13 15 1 @MOLECULE FDBF03871_H_8 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2183 2 C 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1732 3 O1 4.1720 3.2140 -1.1460 O.3 1 UNK -0.2223 4 C1 2.7710 3.0350 -1.2750 C.3 1 UNK 0.1637 5 C2 2.2810 1.9710 -0.2840 C.3 1 UNK 0.0599 6 C3 0.7770 2.2550 -0.1530 C.3 1 UNK 0.0715 7 C4 0.7510 3.7640 -0.2840 C.2 1 UNK 0.1536 8 O2 -0.1980 4.4710 0.0360 O.2 1 UNK -0.2960 9 C5 2.0290 4.3070 -0.8690 C.3 1 UNK 0.0977 10 C6 1.6330 -2.8410 0.7650 C.3 1 UNK -0.0236 11 C7 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0255 12 C8 3.3080 -0.2980 -0.0430 C.2 1 UNK 0.0016 13 C9 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0282 14 C10 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0025 15 C11 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0025 16 H 1.0460 -3.0460 -0.1420 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 12 1 3 2 13 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 11 1 8 5 6 1 9 6 7 1 10 7 9 1 11 7 8 2 12 10 16 1 13 10 13 1 14 11 12 2 15 13 14 1 16 13 15 1 @MOLECULE FDBF03871_H_9 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1290 -3.6930 0.2430 C.3 1 UNK 0.0112 2 C1 3.3910 -0.2650 -0.3520 C.2 1 UNK -0.0256 3 C2 3.3080 -1.3850 0.3820 C.2 1 UNK 0.0013 4 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.2187 5 C3 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.1695 6 O1 5.6680 1.5430 0.7690 O.3 1 UNK -0.2223 7 C4 4.6030 1.9350 -0.0830 C.3 1 UNK 0.1637 8 C5 3.3460 1.1120 0.2310 C.3 1 UNK 0.0599 9 C6 2.2000 1.9590 -0.3430 C.3 1 UNK 0.0715 10 C7 2.7160 3.3610 -0.0900 C.2 1 UNK 0.1536 11 O2 2.0230 4.3700 -0.1240 O.2 1 UNK -0.2960 12 C8 4.1950 3.3790 0.1980 C.3 1 UNK 0.0977 13 H 1.1610 -3.3330 -0.1340 H 1 UNK 0.0342 @BOND 1 1 13 1 2 1 5 1 3 2 8 1 4 2 3 2 5 3 5 1 6 4 5 1 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 2 13 10 12 1 @MOLECULE FDBF03873_H_10 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1840 1.7740 1.1600 C.3 1 UNK 0.0082 2 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2186 3 C1 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1699 4 O1 4.1720 3.2140 -1.1460 O.3 1 UNK -0.2223 5 C2 2.7710 3.0350 -1.2750 C.3 1 UNK 0.1636 6 C3 2.2810 1.9710 -0.2840 C.3 1 UNK 0.0595 7 C4 0.7770 2.2550 -0.1530 C.3 1 UNK 0.0642 8 C5 0.7510 3.7640 -0.2840 C.2 1 UNK 0.1532 9 O2 -0.1980 4.4710 0.0360 O.2 1 UNK -0.2960 10 C6 2.0290 4.3070 -0.8690 C.3 1 UNK 0.0976 11 C7 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0256 12 C8 3.3080 -0.2980 -0.0430 C.2 1 UNK 0.0013 13 C9 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0132 14 C10 3.6220 -4.2150 0.0990 C.3 1 UNK -0.0014 15 C11 3.8590 -2.5600 1.9410 C.3 1 UNK -0.0014 16 H 2.0890 -2.8320 0.7090 H 1 UNK 0.0346 @BOND 1 1 7 1 2 2 3 1 3 3 12 1 4 3 13 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 8 10 1 12 8 9 2 13 11 12 2 14 13 14 1 15 13 16 1 16 13 15 1 @MOLECULE FDBF03873_H_11 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1840 1.7740 1.1600 C.3 1 UNK -0.0186 2 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2183 3 C1 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1735 4 O1 4.1720 3.2140 -1.1460 O.3 1 UNK -0.2223 5 C2 2.7710 3.0350 -1.2750 C.3 1 UNK 0.1636 6 C3 2.2810 1.9710 -0.2840 C.3 1 UNK 0.0592 7 C4 0.7770 2.2550 -0.1530 C.3 1 UNK 0.0600 8 C5 0.7510 3.7640 -0.2840 C.2 1 UNK 0.1529 9 O2 -0.1980 4.4710 0.0360 O.2 1 UNK -0.2960 10 C6 2.0290 4.3070 -0.8690 C.3 1 UNK 0.0976 11 C7 1.6330 -2.8410 0.7650 C.3 1 UNK 0.0029 12 C8 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0256 13 C9 3.3080 -0.2980 -0.0430 C.2 1 UNK 0.0016 14 C10 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0321 15 C11 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0029 16 C12 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0029 17 H -0.9120 1.6940 1.1460 H 1 UNK 0.0317 @BOND 1 1 7 1 2 1 17 1 3 2 3 1 4 3 13 1 5 3 14 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 12 1 10 6 7 1 11 7 8 1 12 8 10 1 13 8 9 2 14 11 14 1 15 12 13 2 16 14 15 1 17 14 16 1 @MOLECULE FDBF03873_H_12 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1840 1.7740 1.1600 C.3 1 UNK 0.0082 2 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2183 3 C1 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1732 4 O1 4.1720 3.2140 -1.1460 O.3 1 UNK -0.2223 5 C2 2.7710 3.0350 -1.2750 C.3 1 UNK 0.1636 6 C3 2.2810 1.9710 -0.2840 C.3 1 UNK 0.0595 7 C4 0.7770 2.2550 -0.1530 C.3 1 UNK 0.0642 8 C5 0.7510 3.7640 -0.2840 C.2 1 UNK 0.1532 9 O2 -0.1980 4.4710 0.0360 O.2 1 UNK -0.2960 10 C6 2.0290 4.3070 -0.8690 C.3 1 UNK 0.0976 11 C7 1.6330 -2.8410 0.7650 C.3 1 UNK -0.0236 12 C8 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0256 13 C9 3.3080 -0.2980 -0.0430 C.2 1 UNK 0.0016 14 C10 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0282 15 C11 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0025 16 C12 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0025 17 H 1.0460 -3.0460 -0.1420 H 1 UNK 0.0313 @BOND 1 1 7 1 2 2 3 1 3 3 13 1 4 3 14 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 12 1 9 6 7 1 10 7 8 1 11 8 10 1 12 8 9 2 13 11 17 1 14 11 14 1 15 12 13 2 16 14 15 1 17 14 16 1 @MOLECULE FDBF03873_H_13 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1290 -3.6930 0.2430 C.3 1 UNK 0.0112 2 C1 3.3910 -0.2650 -0.3520 C.2 1 UNK -0.0256 3 C2 3.3080 -1.3850 0.3820 C.2 1 UNK 0.0013 4 C3 0.8640 1.7000 0.3320 C.3 1 UNK 0.0082 5 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.2187 6 C4 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.1695 7 O1 5.6680 1.5430 0.7690 O.3 1 UNK -0.2223 8 C5 4.6030 1.9350 -0.0830 C.3 1 UNK 0.1636 9 C6 3.3460 1.1120 0.2310 C.3 1 UNK 0.0595 10 C7 2.2000 1.9590 -0.3430 C.3 1 UNK 0.0642 11 C8 2.7160 3.3610 -0.0900 C.2 1 UNK 0.1532 12 O2 2.0230 4.3700 -0.1240 O.2 1 UNK -0.2960 13 C9 4.1950 3.3790 0.1980 C.3 1 UNK 0.0976 14 H 1.1610 -3.3330 -0.1340 H 1 UNK 0.0342 @BOND 1 1 14 1 2 1 6 1 3 2 9 1 4 2 3 2 5 3 6 1 6 4 10 1 7 5 6 1 8 7 8 1 9 8 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 @MOLECULE FDBF03873_H_14 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1290 -3.6930 0.2430 C.3 1 UNK 0.0112 2 C1 -0.3370 2.2000 -0.4760 C.3 1 UNK 0.0005 3 C2 3.3910 -0.2650 -0.3520 C.2 1 UNK -0.0256 4 C3 3.3080 -1.3850 0.3820 C.2 1 UNK 0.0013 5 C4 0.8640 1.7000 0.3320 C.3 1 UNK 0.0077 6 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.2187 7 C5 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.1695 8 O1 5.6680 1.5430 0.7690 O.3 1 UNK -0.2223 9 C6 4.6030 1.9350 -0.0830 C.3 1 UNK 0.1636 10 C7 3.3460 1.1120 0.2310 C.3 1 UNK 0.0595 11 C8 2.2000 1.9590 -0.3430 C.3 1 UNK 0.0642 12 C9 2.7160 3.3610 -0.0900 C.2 1 UNK 0.1532 13 O2 2.0230 4.3700 -0.1240 O.2 1 UNK -0.2960 14 C10 4.1950 3.3790 0.1980 C.3 1 UNK 0.0976 15 H 1.1610 -3.3330 -0.1340 H 1 UNK 0.0342 @BOND 1 1 15 1 2 1 7 1 3 2 5 1 4 3 10 1 5 3 4 2 6 4 7 1 7 5 11 1 8 6 7 1 9 8 9 1 10 9 14 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 @MOLECULE FDBF03873_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0592 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0600 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1529 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 8 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2183 9 C5 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1738 10 C6 0.8050 1.4160 0.9230 C.3 1 UNK -0.0186 11 C7 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0256 12 C8 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0016 13 C9 0.8350 -3.9700 -0.0050 C.3 1 UNK 0.0404 14 H -0.0690 2.0260 0.6530 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 11 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 12 1 12 9 13 1 13 10 14 1 14 11 12 2 @MOLECULE FDBF03873_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0595 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0638 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1532 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 8 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2183 9 C5 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1738 10 C6 0.8050 1.4160 0.9230 C.3 1 UNK 0.0032 11 C7 -0.4110 2.2640 0.5470 C.3 1 UNK -0.0259 12 C8 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0256 13 C9 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0016 14 C10 0.8350 -3.9700 -0.0050 C.3 1 UNK 0.0404 15 H -1.1920 2.2060 1.3200 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 12 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 13 1 12 9 14 1 13 10 11 1 14 11 15 1 15 12 13 2 @MOLECULE FDBF03873_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 2 C 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 3 C1 2.9680 0.4210 0.0000 C.3 1 UNK 0.0595 4 C2 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0642 5 C3 2.7470 2.7680 0.0460 C.2 1 UNK 0.1532 6 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 7 C4 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 8 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2187 9 C5 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1695 10 C6 0.8050 1.4160 0.9230 C.3 1 UNK 0.0077 11 C7 -0.4110 2.2640 0.5470 C.3 1 UNK 0.0005 12 C8 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0256 13 C9 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0013 14 C10 0.8350 -3.9700 -0.0050 C.3 1 UNK 0.0112 15 H -0.0440 -3.3100 0.0470 H 1 UNK 0.0342 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 12 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 7 1 9 5 6 2 10 8 9 1 11 9 13 1 12 9 14 1 13 10 11 1 14 12 13 2 15 14 15 1 @MOLECULE FDBF03873_H_4 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3880 -3.0510 0.0670 C.3 1 UNK -0.0234 2 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 3 C1 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 4 C2 2.9680 0.4210 0.0000 C.3 1 UNK 0.0595 5 C3 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0642 6 C4 2.7470 2.7680 0.0460 C.2 1 UNK 0.1532 7 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 8 C5 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 9 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2183 10 C6 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1734 11 C7 0.8050 1.4160 0.9230 C.3 1 UNK 0.0082 12 C8 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0256 13 C9 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0016 14 C10 0.8350 -3.9700 -0.0050 C.3 1 UNK 0.0330 15 H -1.2390 -3.4990 0.6010 H 1 UNK 0.0313 @BOND 1 1 14 1 2 1 15 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 12 1 7 4 5 1 8 5 6 1 9 5 11 1 10 6 8 1 11 6 7 2 12 9 10 1 13 10 13 1 14 10 14 1 15 12 13 2 @MOLECULE FDBF03873_H_5 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3880 -3.0510 0.0670 C.3 1 UNK 0.0031 2 O 5.3810 0.3680 -0.1990 O.3 1 UNK -0.2223 3 C1 4.2150 1.0450 -0.6410 C.3 1 UNK 0.1636 4 C2 2.9680 0.4210 0.0000 C.3 1 UNK 0.0592 5 C3 1.9030 1.5210 -0.1220 C.3 1 UNK 0.0600 6 C4 2.7470 2.7680 0.0460 C.2 1 UNK 0.1529 7 O1 2.2990 3.8780 0.3010 O.2 1 UNK -0.2960 8 C5 4.2150 2.4900 -0.1500 C.3 1 UNK 0.0976 9 O2 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2183 10 C6 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1737 11 C7 0.8050 1.4160 0.9230 C.3 1 UNK -0.0186 12 C8 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0256 13 C9 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0016 14 C10 0.8350 -3.9700 -0.0050 C.3 1 UNK 0.0375 15 H -0.0690 2.0260 0.6530 H 1 UNK 0.0317 @BOND 1 1 14 1 2 2 3 1 3 3 8 1 4 3 4 1 5 4 12 1 6 4 5 1 7 5 6 1 8 5 11 1 9 6 8 1 10 6 7 2 11 9 10 1 12 10 13 1 13 10 14 1 14 11 15 1 15 12 13 2 @MOLECULE FDBF03873_H_6 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2020 -2.9970 0.3350 C.3 1 UNK 0.0112 2 O -0.7520 -4.5660 -0.7370 O.3 1 UNK -0.2187 3 C1 -0.9470 -3.1650 -0.5320 C.3 1 UNK 0.1695 4 O1 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2223 5 C2 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1636 6 C3 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0595 7 C4 2.2350 0.4110 0.3560 C.3 1 UNK 0.0642 8 C5 3.7080 0.7600 0.4260 C.2 1 UNK 0.1532 9 O2 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 10 C6 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0976 11 C7 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0256 12 C8 0.2890 -2.6050 0.1140 C.2 1 UNK 0.0013 13 C9 1.4740 0.8460 1.5960 C.3 1 UNK 0.0082 14 H -2.6040 -1.9730 0.3230 H 1 UNK 0.0342 @BOND 1 1 3 1 2 1 14 1 3 2 3 1 4 3 12 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 7 13 1 12 8 10 1 13 8 9 2 14 11 12 2 @MOLECULE FDBF03873_H_7 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2020 -2.9970 0.3350 C.3 1 UNK 0.0404 2 O -0.7520 -4.5660 -0.7370 O.3 1 UNK -0.2183 3 C1 -0.9470 -3.1650 -0.5320 C.3 1 UNK 0.1738 4 O1 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2223 5 C2 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1636 6 C3 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0592 7 C4 2.2350 0.4110 0.3560 C.3 1 UNK 0.0600 8 C5 3.7080 0.7600 0.4260 C.2 1 UNK 0.1529 9 O2 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 10 C6 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0976 11 C7 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0256 12 C8 0.2890 -2.6050 0.1140 C.2 1 UNK 0.0016 13 C9 1.4740 0.8460 1.5960 C.3 1 UNK -0.0186 14 H 1.4420 1.9240 1.8090 H 1 UNK 0.0317 @BOND 1 1 3 1 2 2 3 1 3 3 12 1 4 4 5 1 5 5 10 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 7 13 1 11 8 10 1 12 8 9 2 13 11 12 2 14 13 14 1 @MOLECULE FDBF03873_H_8 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2020 -2.9970 0.3350 C.3 1 UNK 0.0375 2 C1 -2.7620 -1.5720 0.3180 C.3 1 UNK 0.0031 3 O -0.7520 -4.5660 -0.7370 O.3 1 UNK -0.2183 4 C2 -0.9470 -3.1650 -0.5320 C.3 1 UNK 0.1737 5 O1 4.0190 -2.6710 -0.5130 O.3 1 UNK -0.2223 6 C3 3.5620 -1.3360 -0.6600 C.3 1 UNK 0.1636 7 C4 2.2990 -1.1150 0.1830 C.3 1 UNK 0.0592 8 C5 2.2350 0.4110 0.3560 C.3 1 UNK 0.0600 9 C6 3.7080 0.7600 0.4260 C.2 1 UNK 0.1529 10 O2 4.1470 1.8260 0.8400 O.2 1 UNK -0.2960 11 C7 4.5820 -0.3550 -0.0860 C.3 1 UNK 0.0976 12 C8 1.0680 -1.6730 -0.4550 C.2 1 UNK -0.0256 13 C9 0.2890 -2.6050 0.1140 C.2 1 UNK 0.0016 14 C10 1.4740 0.8460 1.5960 C.3 1 UNK -0.0186 15 H 1.4420 1.9240 1.8090 H 1 UNK 0.0317 @BOND 1 1 4 1 2 1 2 1 3 3 4 1 4 4 13 1 5 5 6 1 6 6 11 1 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 8 14 1 12 9 11 1 13 9 10 2 14 12 13 2 15 14 15 1 @MOLECULE FDBF03873_H_9 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1840 1.7740 1.1600 C.3 1 UNK -0.0186 2 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2183 3 C1 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1736 4 O1 4.1720 3.2140 -1.1460 O.3 1 UNK -0.2223 5 C2 2.7710 3.0350 -1.2750 C.3 1 UNK 0.1636 6 C3 2.2810 1.9710 -0.2840 C.3 1 UNK 0.0592 7 C4 0.7770 2.2550 -0.1530 C.3 1 UNK 0.0600 8 C5 0.7510 3.7640 -0.2840 C.2 1 UNK 0.1529 9 O2 -0.1980 4.4710 0.0360 O.2 1 UNK -0.2960 10 C6 2.0290 4.3070 -0.8690 C.3 1 UNK 0.0976 11 C7 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0256 12 C8 3.3080 -0.2980 -0.0430 C.2 1 UNK 0.0016 13 C9 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0347 14 C10 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0030 15 C11 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0030 16 H -0.9120 1.6940 1.1460 H 1 UNK 0.0317 @BOND 1 1 7 1 2 1 16 1 3 2 3 1 4 3 12 1 5 3 13 1 6 4 5 1 7 5 10 1 8 5 6 1 9 6 11 1 10 6 7 1 11 7 8 1 12 8 10 1 13 8 9 2 14 11 12 2 15 13 14 1 16 13 15 1 @MOLECULE FDBF03874_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0330 -0.1210 -1.3920 O.3 1 UNK -0.4413 2 C -5.2350 -0.6940 -0.4510 C.2 1 UNK 0.3409 3 O1 -4.9370 -1.8750 -0.3610 O.2 1 UNK -0.2449 4 C1 -4.7780 0.3770 0.4610 C.2 1 UNK 0.0730 5 C2 -3.9690 0.0810 1.4870 C.2 1 UNK -0.0462 6 C3 -6.5700 -1.0170 -2.3700 C.3 1 UNK 0.2560 7 H -3.5970 0.8330 2.1990 H 1 UNK 0.0626 @BOND 1 1 6 1 2 1 2 1 3 2 3 2 4 2 4 1 5 4 5 2 6 5 7 1 @MOLECULE FDBF03876_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0033 2 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3566 3 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1111 4 C2 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0318 5 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0345 6 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1421 7 H -0.8620 -3.1070 0.0250 H 1 UNK 0.0337 @BOND 1 1 7 1 2 1 3 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF03876_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0253 2 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3623 3 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.0747 4 C2 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0258 5 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0341 6 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1416 7 H 1.3730 -4.1940 0.3780 H 1 UNK 0.0608 @BOND 1 1 3 1 2 2 6 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF03876_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1990 -2.7510 0.8270 C.3 1 UNK 0.0320 2 O 1.7080 -2.3870 -0.6570 O.3 1 UNK -0.3566 3 C1 1.2670 -3.1060 0.5000 C.3 1 UNK 0.1151 4 C2 2.1740 -2.5590 1.6170 C.3 1 UNK 0.0278 5 C3 2.4840 -1.1200 1.1650 C.3 1 UNK 0.0097 6 C4 1.9130 -1.0270 -0.2650 C.3 1 UNK 0.1378 7 H 3.5740 -0.9770 1.1390 H 1 UNK 0.0341 @BOND 1 1 3 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF03876_H_4 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0160 0.0870 -0.4680 O.3 1 UNK -0.3566 2 C 3.6230 1.3820 -0.3170 C.3 1 UNK 0.1111 3 C1 4.6120 1.2550 0.8280 C.3 1 UNK 0.0318 4 C2 5.0860 -0.1670 0.6590 C.3 1 UNK 0.0345 5 C3 3.8140 -0.8730 0.2400 C.3 1 UNK 0.1421 6 C4 2.5510 2.4280 -0.0780 C.3 1 UNK 0.0033 7 H 1.8590 2.4750 -0.9310 H 1 UNK 0.0337 @BOND 1 1 2 1 2 1 5 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF03876_H_5 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9300 2.1400 0.5850 C.3 1 UNK 0.0317 2 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3566 3 C1 -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1114 4 C2 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.0074 5 C3 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.0302 6 C4 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.1418 7 H -2.4600 -0.7440 -0.4880 H 1 UNK 0.0340 @BOND 1 1 3 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 7 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF03876_H_6 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9300 2.1400 0.5850 C.3 1 UNK 0.0320 2 O -0.1560 0.6960 -1.1730 O.3 1 UNK -0.3629 3 C1 -1.3300 1.0670 -0.4180 C.3 1 UNK 0.1149 4 C2 -1.8260 -0.2150 0.2390 C.3 1 UNK 0.0317 5 C3 -0.5360 -0.9760 0.4620 C.3 1 UNK 0.0277 6 C4 0.2580 -0.6240 -0.7840 C.3 1 UNK 0.0937 7 H 1.3430 -0.6200 -0.6040 H 1 UNK 0.0628 @BOND 1 1 3 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF03878_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2270 3.4070 -0.6460 S.3 1 UNK -0.1400 2 C -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.1202 3 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2646 4 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.3068 5 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2529 6 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0379 7 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK 0.0374 8 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0480 9 H 0.6530 2.9230 -1.0950 H 1 UNK 0.1072 @BOND 1 1 9 1 2 1 7 1 3 2 5 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 8 1 8 6 7 2 @MOLECULE FDBF03878_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2270 3.4070 -0.6460 S.3 1 UNK -0.0492 2 C -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.0727 3 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2646 4 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.3064 5 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2589 6 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0386 7 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK 0.0526 8 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0480 9 H -1.7500 -1.6310 -0.7960 H 1 UNK 0.0543 @BOND 1 1 7 1 2 2 9 1 3 2 5 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 8 1 8 6 7 2 @MOLECULE FDBF03878_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2270 3.4070 -0.6460 S.3 1 UNK -0.0588 2 C -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.1202 3 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2646 4 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.3067 5 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2534 6 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0307 7 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK 0.0004 8 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0474 9 H -0.8690 1.6390 0.9240 H 1 UNK 0.0714 @BOND 1 1 7 1 2 2 5 1 3 3 4 2 4 4 5 am 5 5 6 1 6 6 8 1 7 6 7 2 8 7 9 1 @MOLECULE FDBF03879_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2629 2 C -3.5510 0.3370 0.5850 C.2 1 UNK 0.3243 3 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.1768 4 C1 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0402 5 C2 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0555 6 C3 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0484 7 C4 -0.7880 1.5140 1.3170 C.3 1 UNK 0.0229 8 H -0.5470 2.8660 -0.4430 H 1 UNK 0.0594 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 4 6 1 5 4 5 2 6 5 8 1 7 5 7 1 @MOLECULE FDBF03879_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2629 2 C -3.5510 0.3370 0.5850 C.2 1 UNK 0.3243 3 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.1762 4 C1 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0473 5 C2 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0185 6 C3 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0490 7 C4 -0.7880 1.5140 1.3170 C.3 1 UNK 0.0009 8 H -0.9600 2.3050 2.0620 H 1 UNK 0.0361 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 4 6 1 5 4 5 2 6 5 7 1 7 7 8 1 @MOLECULE FDBF03879_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.0727 2 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2646 3 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.3064 4 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2597 5 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0274 6 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0153 7 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0471 8 C5 -0.7880 1.5140 1.3170 C.3 1 UNK 0.0317 9 H -1.7500 -1.6310 -0.7960 H 1 UNK 0.0543 @BOND 1 1 9 1 2 1 4 1 3 2 3 2 4 3 4 am 5 4 5 1 6 5 7 1 7 5 6 2 8 6 8 1 @MOLECULE FDBF03879_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.1201 2 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2646 3 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.3067 4 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2542 5 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0204 6 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0572 7 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0465 8 C5 -0.7880 1.5140 1.3170 C.3 1 UNK 0.0228 9 H -0.5470 2.8660 -0.4430 H 1 UNK 0.0594 @BOND 1 1 4 1 2 2 3 2 3 3 4 am 4 4 5 1 5 5 7 1 6 5 6 2 7 6 9 1 8 6 8 1 @MOLECULE FDBF03879_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.1201 2 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2646 3 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.3067 4 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2537 5 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0275 6 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0202 7 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0471 8 C5 -0.7880 1.5140 1.3170 C.3 1 UNK 0.0008 9 H -0.9600 2.3050 2.0620 H 1 UNK 0.0361 @BOND 1 1 4 1 2 2 3 2 3 3 4 am 4 4 5 1 5 5 7 1 6 5 6 2 7 6 8 1 8 8 9 1 @MOLECULE FDBF03880_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3900 3.0140 2.3640 O.3 1 UNK -0.2201 2 C -1.0270 2.6130 2.3520 C.3 1 UNK 0.1861 3 O1 -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2629 4 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.3243 5 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.1768 6 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0403 7 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0532 8 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0484 9 C5 -0.7880 1.5140 1.3170 C.3 1 UNK 0.0544 10 H -0.5470 2.8660 -0.4430 H 1 UNK 0.0595 @BOND 1 1 2 1 2 2 9 1 3 3 4 2 4 4 5 am 5 5 6 1 6 6 8 1 7 6 7 2 8 7 10 1 9 7 9 1 @MOLECULE FDBF03881_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.4130 2.5050 -1.4820 S.3 1 UNK -0.1655 2 O 3.0160 0.0870 -0.4680 O.3 1 UNK -0.3554 3 C 3.6230 1.3820 -0.3170 C.3 1 UNK 0.1258 4 C1 4.6120 1.2550 0.8280 C.3 1 UNK 0.0330 5 C2 5.0860 -0.1670 0.6590 C.3 1 UNK 0.0346 6 C3 3.8140 -0.8730 0.2400 C.3 1 UNK 0.1422 7 C4 2.5510 2.4280 -0.0780 C.3 1 UNK 0.0829 8 H 0.5330 2.9890 -1.0340 H 1 UNK 0.1024 @BOND 1 1 8 1 2 1 7 1 3 2 3 1 4 2 6 1 5 3 7 1 6 3 4 1 7 4 5 1 8 5 6 1 @MOLECULE FDBF03882_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2270 3.4070 -0.6460 S.3 1 UNK -0.1448 2 C -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.1202 3 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2646 4 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.3067 5 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2532 6 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0334 7 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK 0.0092 8 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0477 9 C5 -0.7880 1.5140 1.3170 C.3 1 UNK 0.0385 10 H 0.6530 2.9230 -1.0950 H 1 UNK 0.1069 @BOND 1 1 10 1 2 1 7 1 3 2 5 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 8 1 8 6 7 2 9 7 9 1 @MOLECULE FDBF03882_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2270 3.4070 -0.6460 S.3 1 UNK -0.0544 2 C -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.0727 3 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2646 4 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.3064 5 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2592 6 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0341 7 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK 0.0234 8 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0477 9 C5 -0.7880 1.5140 1.3170 C.3 1 UNK 0.0397 10 H -1.7500 -1.6310 -0.7960 H 1 UNK 0.0543 @BOND 1 1 7 1 2 2 10 1 3 2 5 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 8 1 8 6 7 2 9 7 9 1 @MOLECULE FDBF03882_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2270 3.4070 -0.6460 S.3 1 UNK -0.0548 2 C -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.1202 3 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2646 4 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.3067 5 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2532 6 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0342 7 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK 0.0188 8 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0477 9 C5 -0.7880 1.5140 1.3170 C.3 1 UNK 0.0082 10 H -0.9600 2.3050 2.0620 H 1 UNK 0.0367 @BOND 1 1 7 1 2 2 5 1 3 3 4 2 4 4 5 am 5 5 6 1 6 6 8 1 7 6 7 2 8 7 9 1 9 9 10 1 @MOLECULE FDBF03883_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.0727 2 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2646 3 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.3064 4 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2594 5 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0317 6 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK 0.0114 7 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0475 8 H -1.7500 -1.6310 -0.7960 H 1 UNK 0.0543 @BOND 1 1 8 1 2 1 4 1 3 2 3 2 4 3 4 am 5 4 5 1 6 5 7 1 7 5 6 2 @MOLECULE FDBF03883_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5340 -0.9940 -1.2340 C.3 1 UNK 0.1201 2 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2646 3 C1 -3.5510 0.3370 0.5850 C.2 1 UNK 0.3067 4 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2539 5 C2 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0238 6 C3 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0423 7 C4 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0468 8 H -0.5470 2.8660 -0.4430 H 1 UNK 0.0634 @BOND 1 1 4 1 2 2 3 2 3 3 4 am 4 4 5 1 5 5 7 1 6 5 6 2 7 6 8 1 @MOLECULE FDBF03883_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2629 2 C -3.5510 0.3370 0.5850 C.2 1 UNK 0.3243 3 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.1765 4 C1 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0436 5 C2 -1.0810 1.9650 -0.1040 C.2 1 UNK -0.0405 6 C3 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0487 7 H -0.5470 2.8660 -0.4430 H 1 UNK 0.0634 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 4 6 1 5 4 5 2 6 5 7 1 @MOLECULE FDBF03884_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0210 0.0210 2.0140 O.2 1 UNK -0.2774 2 C 2.5360 -0.2490 0.9200 C.2 1 UNK 0.2237 3 N 1.7690 0.5960 0.1090 N.am 1 UNK -0.1825 4 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0822 5 C1 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0590 6 C2 0.6190 2.6330 -0.5480 C.ar 1 UNK 0.0280 7 C3 1.3890 1.9170 0.3610 C.ar 1 UNK 0.0739 8 C4 1.7950 2.5210 1.5510 C.ar 1 UNK 0.0166 9 C5 1.4290 3.8390 1.8250 C.ar 1 UNK 0.0022 10 C6 0.6550 4.5520 0.9080 C.ar 1 UNK 0.0115 11 H 2.7300 -1.2500 0.5070 H 1 UNK 0.1273 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 7 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03884_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0210 0.0210 2.0140 O.2 1 UNK -0.2629 2 C 2.5360 -0.2490 0.9200 C.2 1 UNK 0.3246 3 N 1.7690 0.5960 0.1090 N.am 1 UNK -0.1721 4 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0828 5 C1 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0512 6 C2 0.6190 2.6330 -0.5480 C.ar 1 UNK -0.0190 7 C3 1.3890 1.9170 0.3610 C.ar 1 UNK 0.0669 8 C4 1.7950 2.5210 1.5510 C.ar 1 UNK 0.0160 9 C5 1.4290 3.8390 1.8250 C.ar 1 UNK 0.0022 10 C6 0.6550 4.5520 0.9080 C.ar 1 UNK 0.0109 11 H 0.3030 2.1490 -1.4840 H 1 UNK 0.0652 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03886_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1870 1.9700 -1.8290 C.3 1 UNK 0.0023 2 O 3.0210 0.0210 2.0140 O.2 1 UNK -0.2629 3 C1 2.5360 -0.2490 0.9200 C.2 1 UNK 0.3246 4 N 1.7690 0.5960 0.1090 N.am 1 UNK -0.1718 5 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0825 6 C2 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0546 7 C3 0.6190 2.6330 -0.5480 C.ar 1 UNK -0.0005 8 C4 1.3890 1.9170 0.3610 C.ar 1 UNK 0.0703 9 C5 1.7950 2.5210 1.5510 C.ar 1 UNK 0.0163 10 C6 1.4290 3.8390 1.8250 C.ar 1 UNK 0.0022 11 C7 0.6550 4.5520 0.9080 C.ar 1 UNK 0.0112 12 H -0.1890 0.9510 -1.6570 H 1 UNK 0.0362 @BOND 1 1 12 1 2 1 7 1 3 2 3 2 4 3 4 am 5 4 8 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03886_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1870 1.9700 -1.8290 C.3 1 UNK 0.0333 2 O 3.0210 0.0210 2.0140 O.2 1 UNK -0.2774 3 C1 2.5360 -0.2490 0.9200 C.2 1 UNK 0.2237 4 N 1.7690 0.5960 0.1090 N.am 1 UNK -0.1828 5 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0825 6 C2 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0549 7 C3 0.6190 2.6330 -0.5480 C.ar 1 UNK 0.0041 8 C4 1.3890 1.9170 0.3610 C.ar 1 UNK 0.0699 9 C5 1.7950 2.5210 1.5510 C.ar 1 UNK 0.0163 10 C6 1.4290 3.8390 1.8250 C.ar 1 UNK 0.0022 11 C7 0.6550 4.5520 0.9080 C.ar 1 UNK 0.0112 12 H 2.7300 -1.2500 0.5070 H 1 UNK 0.1273 @BOND 1 1 7 1 2 2 3 2 3 3 4 am 4 3 12 1 5 4 8 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03889_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.3150 0.6100 -1.5990 N.3 1 UNK -0.2886 2 C -0.7230 0.0070 -2.8740 C.3 1 UNK 0.0862 3 C1 -1.4090 0.6130 -0.6530 C.3 1 UNK 0.1552 4 O -5.5460 -1.6690 1.1890 O.3 1 UNK -0.3501 5 C2 -4.4890 -2.6320 1.1840 C.3 1 UNK 0.1636 6 C3 -3.6210 -2.4530 -0.0540 C.3 1 UNK 0.1255 7 N1 -3.1320 -1.0770 -0.1390 N.am 1 UNK -0.2733 8 C4 -4.1760 -0.0570 0.0000 C.3 1 UNK 0.1255 9 C5 -5.0260 -0.3370 1.2330 C.3 1 UNK 0.1636 10 C6 -1.7960 -0.8300 -0.4500 C.2 1 UNK 0.2419 11 O1 -0.9370 -1.7080 -0.5600 O.2 1 UNK -0.2734 12 H 0.0610 1.6290 -1.7720 H 1 UNK 0.1237 @BOND 1 1 2 1 2 1 12 1 3 1 3 1 4 3 10 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 10 am 10 7 8 1 11 8 9 1 12 10 11 2 @MOLECULE FDBF03889_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1870 1.9700 -1.8290 C.3 1 UNK 0.0464 2 N -0.3150 0.6100 -1.5990 N.3 1 UNK -0.2678 3 C1 -0.7230 0.0070 -2.8740 C.3 1 UNK 0.0898 4 C2 -1.4090 0.6130 -0.6530 C.3 1 UNK 0.1584 5 O -5.5460 -1.6690 1.1890 O.3 1 UNK -0.3501 6 C3 -4.4890 -2.6320 1.1840 C.3 1 UNK 0.1636 7 C4 -3.6210 -2.4530 -0.0540 C.3 1 UNK 0.1255 8 N1 -3.1320 -1.0770 -0.1390 N.am 1 UNK -0.2733 9 C5 -4.1760 -0.0570 0.0000 C.3 1 UNK 0.1255 10 C6 -5.0260 -0.3370 1.2330 C.3 1 UNK 0.1636 11 C7 -1.7960 -0.8300 -0.4500 C.2 1 UNK 0.2421 12 O1 -0.9370 -1.7080 -0.5600 O.2 1 UNK -0.2734 13 H 0.5020 2.4540 -0.8930 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 4 1 5 4 11 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 11 am 11 8 9 1 12 9 10 1 13 11 12 2 @MOLECULE FDBF03890_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 9.0840 4.6420 -3.0690 Cl 1 UNK -0.0825 2 C 8.9800 5.7780 -1.7410 C.ar 1 UNK 0.0550 3 C1 9.1100 5.3400 -0.4190 C.ar 1 UNK 0.0042 4 C2 9.0410 6.2610 0.6290 C.ar 1 UNK -0.0021 5 C3 8.8260 7.6150 0.3610 C.ar 1 UNK -0.0002 6 C4 8.6860 8.0510 -0.9580 C.ar 1 UNK 0.0008 7 C5 8.7650 7.1330 -2.0080 C.ar 1 UNK 0.0111 8 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2926 9 C6 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0861 10 C7 9.3310 3.8590 -0.1120 C.3 1 UNK 0.0965 11 H 7.6580 3.5780 1.1920 H 1 UNK 0.1236 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 10 1 11 8 11 1 @MOLECULE FDBF03890_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 9.0840 4.6420 -3.0690 Cl 1 UNK -0.0825 2 C 8.9800 5.7780 -1.7410 C.ar 1 UNK 0.0550 3 C1 9.1100 5.3400 -0.4190 C.ar 1 UNK 0.0058 4 C2 9.0410 6.2610 0.6290 C.ar 1 UNK -0.0020 5 C3 8.8260 7.6150 0.3610 C.ar 1 UNK -0.0002 6 C4 8.6860 8.0510 -0.9580 C.ar 1 UNK 0.0008 7 C5 8.7650 7.1330 -2.0080 C.ar 1 UNK 0.0111 8 N 8.0880 3.1610 0.2700 N.3 1 UNK -0.2178 9 C6 7.1160 3.3130 -0.8310 C.3 1 UNK 0.0634 10 C7 9.3310 3.8590 -0.1120 C.3 1 UNK 0.1154 11 H 6.0980 2.9830 -0.5780 H 1 UNK 0.0510 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 10 1 11 9 11 1 @MOLECULE FDBF03890_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1870 1.9700 -1.8290 C.3 1 UNK 0.0998 2 N -0.3150 0.6100 -1.5990 N.3 1 UNK -0.2717 3 C1 -0.7230 0.0070 -2.8740 C.3 1 UNK 0.0896 4 C2 -1.4090 0.6130 -0.6530 C.3 1 UNK 0.0463 5 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0825 6 C3 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0550 7 C4 0.6190 2.6330 -0.5480 C.ar 1 UNK 0.0044 8 C5 1.3890 1.9170 0.3610 C.ar 1 UNK -0.0021 9 C6 1.7950 2.5210 1.5510 C.ar 1 UNK -0.0002 10 C7 1.4290 3.8390 1.8250 C.ar 1 UNK 0.0008 11 C8 0.6550 4.5520 0.9080 C.ar 1 UNK 0.0111 12 H -1.6920 -0.4400 -0.5050 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 4 12 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03890_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1870 1.9700 -1.8290 C.3 1 UNK 0.0995 2 N -0.3150 0.6100 -1.5990 N.3 1 UNK -0.2665 3 C1 -0.7230 0.0070 -2.8740 C.3 1 UNK 0.0899 4 C2 -1.4090 0.6130 -0.6530 C.3 1 UNK 0.0899 5 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0825 6 C3 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0544 7 C4 0.6190 2.6330 -0.5480 C.ar 1 UNK -0.0033 8 C5 1.3890 1.9170 0.3610 C.ar 1 UNK -0.0469 9 C6 1.7950 2.5210 1.5510 C.ar 1 UNK -0.0085 10 C7 1.4290 3.8390 1.8250 C.ar 1 UNK 0.0002 11 C8 0.6550 4.5520 0.9080 C.ar 1 UNK 0.0111 12 H 1.6880 0.8770 0.1630 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03891_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1870 1.9700 -1.8290 C.3 1 UNK 0.1011 2 N -0.3150 0.6100 -1.5990 N.3 1 UNK -0.2717 3 C1 -0.7230 0.0070 -2.8740 C.3 1 UNK 0.0896 4 C2 -1.4090 0.6130 -0.6530 C.3 1 UNK 0.0463 5 O 3.0210 0.0210 2.0140 O.2 1 UNK -0.2629 6 C3 2.5360 -0.2490 0.9200 C.2 1 UNK 0.3246 7 N1 1.7690 0.5960 0.1090 N.am 1 UNK -0.1718 8 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0825 9 C4 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0562 10 C5 0.6190 2.6330 -0.5480 C.ar 1 UNK 0.0198 11 C6 1.3890 1.9170 0.3610 C.ar 1 UNK 0.0720 12 C7 1.7950 2.5210 1.5510 C.ar 1 UNK 0.0164 13 C8 1.4290 3.8390 1.8250 C.ar 1 UNK 0.0022 14 C9 0.6550 4.5520 0.9080 C.ar 1 UNK 0.0112 15 H -1.6920 -0.4400 -0.5050 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 1 5 4 15 1 6 5 6 2 7 6 7 am 8 7 11 1 9 8 9 1 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar @MOLECULE FDBF03891_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1870 1.9700 -1.8290 C.3 1 UNK 0.1014 2 N -0.3150 0.6100 -1.5990 N.3 1 UNK -0.2665 3 C1 -0.7230 0.0070 -2.8740 C.3 1 UNK 0.0899 4 C2 -1.4090 0.6130 -0.6530 C.3 1 UNK 0.0899 5 O 3.0210 0.0210 2.0140 O.2 1 UNK -0.2774 6 C3 2.5360 -0.2490 0.9200 C.2 1 UNK 0.2237 7 N1 1.7690 0.5960 0.1090 N.am 1 UNK -0.1828 8 Cl -0.7060 4.8660 -1.3890 Cl 1 UNK -0.0825 9 C4 0.2490 3.9470 -0.2810 C.ar 1 UNK 0.0562 10 C5 0.6190 2.6330 -0.5480 C.ar 1 UNK 0.0198 11 C6 1.3890 1.9170 0.3610 C.ar 1 UNK 0.0712 12 C7 1.7950 2.5210 1.5510 C.ar 1 UNK 0.0164 13 C8 1.4290 3.8390 1.8250 C.ar 1 UNK 0.0022 14 C9 0.6550 4.5520 0.9080 C.ar 1 UNK 0.0112 15 H 2.7300 -1.2500 0.5070 H 1 UNK 0.1273 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 1 5 5 6 2 6 6 7 am 7 6 15 1 8 7 11 1 9 8 9 1 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar @MOLECULE FDBF03892_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.5460 -1.6690 1.1890 O.3 1 UNK -0.3501 2 C -4.4890 -2.6320 1.1840 C.3 1 UNK 0.1636 3 C1 -3.6210 -2.4530 -0.0540 C.3 1 UNK 0.1252 4 N -3.1320 -1.0770 -0.1390 N.am 1 UNK -0.2775 5 C2 -4.1760 -0.0570 0.0000 C.3 1 UNK 0.1252 6 C3 -5.0260 -0.3370 1.2330 C.3 1 UNK 0.1636 7 C4 -1.7960 -0.8300 -0.4500 C.2 1 UNK 0.2038 8 O1 -0.9370 -1.7080 -0.5600 O.2 1 UNK -0.2793 9 H -1.5140 0.2230 -0.5980 H 1 UNK 0.1254 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 7 am 6 4 5 1 7 5 6 1 8 7 9 1 9 7 8 2 @MOLECULE FDBF03893_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0940 0.6360 -0.1210 N.pl3 1 UNK -0.2652 2 N1 3.9570 0.8950 0.9470 N.ar 1 UNK -0.2438 3 C 3.5420 -0.1260 0.1730 C.ar 1 UNK 0.0864 4 C1 2.1940 -0.2650 -0.2170 C.ar 1 UNK 0.0322 5 C2 1.2770 0.7000 0.2230 C.ar 1 UNK 0.0640 6 C3 1.7010 1.7530 1.0200 C.ar 1 UNK 0.0365 7 C4 3.0400 1.8040 1.3510 C.ar 1 UNK 0.1001 8 C5 1.7960 -1.3430 -1.0250 C.ar 1 UNK 0.0028 9 C6 2.7280 -2.2870 -1.4490 C.ar 1 UNK 0.0001 10 C7 4.0580 -2.1570 -1.0680 C.ar 1 UNK 0.0054 11 C8 4.4530 -1.0840 -0.2650 C.ar 1 UNK 0.0890 12 F 6.6610 -1.9970 -0.3860 F 1 UNK -0.1658 13 C9 5.8970 -0.9870 0.1190 C.3 1 UNK 0.4200 14 F1 6.4930 0.1640 -0.3050 F 1 UNK -0.1658 15 F2 6.0790 -1.0230 1.4690 F 1 UNK -0.1658 16 H -0.8590 1.4120 -0.2690 H 1 UNK 0.1700 @BOND 1 1 16 1 2 1 5 1 3 2 3 ar 4 2 7 ar 5 3 11 ar 6 3 4 ar 7 4 8 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 13 1 15 12 13 1 16 13 14 1 17 13 15 1 @MOLECULE FDBF03895_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1840 0.3110 -0.4950 C.3 1 UNK 0.0459 2 O -3.3260 -0.9000 -0.0400 O.3 1 UNK -0.4389 3 C1 -3.0540 0.4890 0.2650 C.3 1 UNK 0.1603 4 C2 -2.0570 0.5620 1.4240 C.3 1 UNK 0.0593 5 C3 -0.6720 0.0490 1.0170 C.3 1 UNK 0.0755 6 N -0.1620 0.7720 -0.1550 N.3 1 UNK -0.2764 7 C4 -1.0620 0.6200 -1.3050 C.3 1 UNK 0.0755 8 C5 -2.4610 1.1570 -0.9850 C.3 1 UNK 0.0593 9 C6 -4.4170 1.0590 0.6340 C.3 1 UNK 0.1586 10 N1 -5.3180 0.1130 0.0610 N.am 1 UNK -0.1650 11 C7 -4.6680 -1.0520 -0.2740 C.2 1 UNK 0.4211 12 O1 -5.1750 -2.0800 -0.7000 O.2 1 UNK -0.2246 13 H 1.8880 0.5070 0.3270 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 13 1 3 2 11 1 4 2 3 1 5 3 8 1 6 3 9 1 7 3 4 1 8 4 5 1 9 5 6 1 10 6 7 1 11 7 8 1 12 9 10 1 13 10 11 am 14 11 12 2 @MOLECULE FDBF03895_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1840 0.3110 -0.4950 C.3 1 UNK 0.0675 2 O -3.3260 -0.9000 -0.0400 O.3 1 UNK -0.4389 3 C1 -3.0540 0.4890 0.2650 C.3 1 UNK 0.1603 4 C2 -2.0570 0.5620 1.4240 C.3 1 UNK 0.0593 5 C3 -0.6720 0.0490 1.0170 C.3 1 UNK 0.0757 6 N -0.1620 0.7720 -0.1550 N.3 1 UNK -0.2727 7 C4 -1.0620 0.6200 -1.3050 C.3 1 UNK 0.0757 8 C5 -2.4610 1.1570 -0.9850 C.3 1 UNK 0.0593 9 C6 -4.4170 1.0590 0.6340 C.3 1 UNK 0.1586 10 N1 -5.3180 0.1130 0.0610 N.am 1 UNK -0.1650 11 C7 -4.6680 -1.0520 -0.2740 C.2 1 UNK 0.4211 12 O1 -5.1750 -2.0800 -0.7000 O.2 1 UNK -0.2246 13 C8 2.1620 0.5840 0.6480 C.3 1 UNK -0.0090 14 H 3.1810 0.2550 0.3960 H 1 UNK 0.0327 @BOND 1 1 6 1 2 1 13 1 3 2 11 1 4 2 3 1 5 3 8 1 6 3 9 1 7 3 4 1 8 4 5 1 9 5 6 1 10 6 7 1 11 7 8 1 12 9 10 1 13 10 11 am 14 11 12 2 15 13 14 1 @MOLECULE FDBF03896_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3260 -0.9000 -0.0400 O.3 1 UNK -0.4389 2 C -3.0540 0.4890 0.2650 C.3 1 UNK 0.1602 3 C1 -2.0570 0.5620 1.4240 C.3 1 UNK 0.0591 4 C2 -0.6720 0.0490 1.0170 C.3 1 UNK 0.0722 5 N -0.1620 0.7720 -0.1550 N.3 1 UNK -0.2973 6 C3 -1.0620 0.6200 -1.3050 C.3 1 UNK 0.0722 7 C4 -2.4610 1.1570 -0.9850 C.3 1 UNK 0.0591 8 C5 -4.4170 1.0590 0.6340 C.3 1 UNK 0.1586 9 N1 -5.3180 0.1130 0.0610 N.am 1 UNK -0.1650 10 C6 -4.6680 -1.0520 -0.2740 C.2 1 UNK 0.4211 11 O1 -5.1750 -2.0800 -0.7000 O.2 1 UNK -0.2246 12 H 0.8510 0.4250 -0.4110 H 1 UNK 0.1233 @BOND 1 1 10 1 2 1 2 1 3 2 7 1 4 2 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 12 1 10 6 7 1 11 8 9 1 12 9 10 am 13 10 11 2 @MOLECULE FDBF03897_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6340 0.5370 -1.6210 S.3 1 UNK -0.0929 2 C 1.4280 -0.9090 -0.8780 C.3 1 UNK 0.1483 3 C1 0.4850 -1.4220 0.1930 C.2 1 UNK 0.2409 4 O 0.7500 -2.3960 0.8930 O.2 1 UNK -0.2736 5 N -0.6800 -0.6510 0.2580 N.am 1 UNK -0.2542 6 C2 -0.7700 0.4100 -0.6200 C.2 1 UNK 0.0686 7 C3 -1.7930 1.2670 -0.7250 C.3 1 UNK 0.1570 8 C4 -2.9700 1.1210 0.1530 C.2 1 UNK 0.3202 9 O1 -3.8570 0.3070 -0.4810 O.3 1 UNK -0.4799 10 O2 -3.1070 1.6460 1.2470 O.2 1 UNK -0.2499 11 C5 -1.7340 -0.9640 1.2120 C.3 1 UNK 0.1202 12 H -4.7920 0.1110 0.0640 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 6 2 3 2 3 1 4 3 5 am 5 3 4 2 6 5 6 1 7 5 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 10 2 12 9 12 1 @MOLECULE FDBF03897_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6340 0.5370 -1.6210 S.3 1 UNK -0.0986 2 C 1.4280 -0.9090 -0.8780 C.3 1 UNK 0.1078 3 C1 0.4850 -1.4220 0.1930 C.2 1 UNK 0.2355 4 O 0.7500 -2.3960 0.8930 O.2 1 UNK -0.2740 5 N -0.6800 -0.6510 0.2580 N.am 1 UNK -0.2545 6 C2 -0.7700 0.4100 -0.6200 C.2 1 UNK 0.0684 7 C3 -1.7930 1.2670 -0.7250 C.3 1 UNK 0.1617 8 C4 -2.9700 1.1210 0.1530 C.2 1 UNK 0.3711 9 O1 -3.8570 0.3070 -0.4810 O.co2 1 UNK -0.2452 10 O2 -3.1070 1.6460 1.2470 O.co2 1 UNK -0.2452 11 C5 -1.7340 -0.9640 1.2120 C.3 1 UNK 0.1202 12 H 2.3840 -0.6590 -0.3960 H 1 UNK 0.0527 @BOND 1 1 2 1 2 1 6 2 3 2 12 1 4 2 3 1 5 3 5 am 6 3 4 2 7 5 6 1 8 5 11 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 8 10 ar @MOLECULE FDBF03898_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3620 -0.9650 -0.6910 O.3 1 UNK -0.4500 2 C 3.4300 -1.5580 -0.0890 C.2 1 UNK 0.3424 3 O1 3.5330 -2.7450 0.1830 O.2 1 UNK -0.2448 4 C1 1.2780 -1.8230 -1.0260 C.3 1 UNK 0.1839 5 N 5.2210 1.7130 0.1170 N.ar 1 UNK -0.2421 6 C2 4.2990 0.7540 -0.1260 C.ar 1 UNK 0.1053 7 C3 4.4870 -0.5600 0.2090 C.ar 1 UNK 0.0947 8 C4 5.6520 -0.9580 0.8210 C.ar 1 UNK 0.0096 9 C5 6.6240 0.0000 1.0880 C.ar 1 UNK 0.0209 10 C6 6.3620 1.3100 0.7200 C.ar 1 UNK 0.0989 11 H 0.4850 -1.2290 -1.5030 H 1 UNK 0.0812 @BOND 1 1 4 1 2 1 2 1 3 2 3 2 4 2 7 1 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03898_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.0210 -2.1380 -0.9660 N.ar 1 UNK -0.2520 2 C 1.1060 -1.2060 -0.6190 C.ar 1 UNK 0.0429 3 C1 -0.1310 -1.5210 -0.1190 C.ar 1 UNK 0.0854 4 C2 -0.4880 -2.8400 0.0490 C.ar 1 UNK 0.0089 5 C3 0.4270 -3.8290 -0.2960 C.ar 1 UNK 0.0208 6 C4 1.6570 -3.4290 -0.7940 C.ar 1 UNK 0.0981 7 O -2.3880 -0.9250 0.0830 O.3 1 UNK -0.4413 8 C5 -1.1150 -0.4730 0.2520 C.2 1 UNK 0.3422 9 O1 -0.7940 0.6350 0.6520 O.2 1 UNK -0.2449 10 C6 -3.4240 -0.0070 0.4060 C.3 1 UNK 0.2560 11 H 1.3790 -0.1480 -0.7490 H 1 UNK 0.0838 @BOND 1 1 6 ar 2 1 2 ar 3 2 11 1 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 8 9 2 @MOLECULE FDBF03899_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1320 1.2050 0.9980 O.3 1 UNK -0.3764 2 O1 -0.2720 -0.0090 -0.7620 O.3 1 UNK -0.4428 3 C -1.2640 0.8100 -1.2200 C.2 1 UNK 0.3413 4 O2 -1.7750 0.7520 -2.3320 O.2 1 UNK -0.2475 5 C1 0.1840 -1.0040 -1.6840 C.3 1 UNK 0.2557 6 C2 -1.6310 1.8500 -0.1650 C.3 1 UNK 0.1771 7 C3 -2.7120 2.7940 -0.6910 C.3 1 UNK 0.0408 8 C4 -0.3760 2.6230 0.2270 C.3 1 UNK 0.0408 9 H -3.0320 0.5850 0.8730 H 1 UNK 0.2109 @BOND 1 1 6 1 2 1 9 1 3 2 5 1 4 2 3 1 5 3 4 2 6 3 6 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF03899_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1320 1.2050 0.9980 O.3 1 UNK -0.2143 2 O1 -0.2720 -0.0090 -0.7620 O.3 1 UNK -0.4515 3 C -1.2640 0.8100 -1.2200 C.2 1 UNK 0.3444 4 O2 -1.7750 0.7520 -2.3320 O.2 1 UNK -0.2474 5 C1 0.1840 -1.0040 -1.6840 C.3 1 UNK 0.1836 6 C2 -1.6310 1.8500 -0.1650 C.3 1 UNK 0.2149 7 C3 -2.7120 2.7940 -0.6910 C.3 1 UNK 0.0445 8 C4 -0.3760 2.6230 0.2270 C.3 1 UNK 0.0445 9 H 0.9780 -1.5980 -1.2070 H 1 UNK 0.0812 @BOND 1 1 6 1 2 2 5 1 3 2 3 1 4 3 4 2 5 3 6 1 6 5 9 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF03900_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0670 -1.3190 0.0950 C.ar 1 UNK 0.0627 2 C1 -3.2120 -0.5700 0.3670 C.ar 1 UNK -0.0297 3 C2 -4.4700 -1.0750 0.0400 C.ar 1 UNK -0.0071 4 C3 -4.5840 -2.3290 -0.5600 C.ar 1 UNK -0.0005 5 C4 -3.4400 -3.0790 -0.8320 C.ar 1 UNK 0.0013 6 C5 -2.1810 -2.5740 -0.5040 C.ar 1 UNK 0.0159 7 N -0.7830 -0.8260 0.4180 N.pl3 1 UNK -0.2131 8 C6 0.4840 -1.0220 -0.1600 C.ar 1 UNK 0.0705 9 C7 1.6300 -0.9640 0.6350 C.ar 1 UNK 0.0165 10 C8 2.8860 -1.1600 0.0620 C.ar 1 UNK 0.0013 11 C9 2.9980 -1.4120 -1.3060 C.ar 1 UNK 0.0001 12 C10 1.8530 -1.4700 -2.1000 C.ar 1 UNK 0.0013 13 C11 0.5960 -1.2750 -1.5270 C.ar 1 UNK 0.0165 14 H -3.1480 0.4220 0.8390 H 1 UNK 0.0643 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03900_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0670 -1.3190 0.0950 C.ar 1 UNK 0.0705 2 C1 -3.2120 -0.5700 0.3670 C.ar 1 UNK 0.0165 3 C2 -4.4700 -1.0750 0.0400 C.ar 1 UNK 0.0013 4 C3 -4.5840 -2.3290 -0.5600 C.ar 1 UNK 0.0001 5 C4 -3.4400 -3.0790 -0.8320 C.ar 1 UNK 0.0013 6 C5 -2.1810 -2.5740 -0.5040 C.ar 1 UNK 0.0165 7 N -0.7830 -0.8260 0.4180 N.pl3 1 UNK -0.2125 8 C6 0.4840 -1.0220 -0.1600 C.ar 1 UNK 0.0699 9 C7 1.6300 -0.9640 0.6350 C.ar 1 UNK 0.0082 10 C8 2.8860 -1.1600 0.0620 C.ar 1 UNK -0.0438 11 C9 2.9980 -1.4120 -1.3060 C.ar 1 UNK -0.0082 12 C10 1.8530 -1.4700 -2.1000 C.ar 1 UNK 0.0007 13 C11 0.5960 -1.2750 -1.5270 C.ar 1 UNK 0.0165 14 H 3.7900 -1.1150 0.6880 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 14 1 14 11 12 ar 15 12 13 ar @MOLECULE FDBF03902_H_10 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0380 -1.6250 -0.5660 C.3 1 UNK 0.0723 2 C1 -2.4210 -2.9090 0.1400 C.3 1 UNK 0.0188 3 O 0.0750 0.4590 -2.0130 O.2 1 UNK -0.2701 4 C2 -0.2170 0.4590 -0.8200 C.2 1 UNK 0.2771 5 N 0.6430 0.2570 0.2550 N.am 1 UNK -0.0866 6 N1 -2.0750 -0.4820 0.3440 N.3 1 UNK -0.2689 7 C3 -1.6450 0.7350 -0.3470 C.3 1 UNK 0.1617 8 C4 -3.4180 -0.3090 0.8950 C.3 1 UNK 0.0464 9 H -4.1430 -0.1350 0.0860 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 6 1 3 3 4 2 4 4 7 1 5 4 5 am 6 6 7 1 7 6 8 1 8 8 9 1 @MOLECULE FDBF03902_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9040 1.3990 0.1310 C.3 1 UNK 0.0690 2 C1 4.0690 2.1160 0.7900 C.3 1 UNK 0.0185 3 C2 1.9650 -0.7260 -0.4840 C.3 1 UNK 0.1584 4 N 3.0940 -0.0510 0.1540 N.3 1 UNK -0.2897 5 O 0.6660 -0.1340 1.4610 O.2 1 UNK -0.2701 6 C3 0.6850 -0.3830 0.2600 C.2 1 UNK 0.2768 7 N1 -0.3990 -0.3960 -0.6150 N.am 1 UNK -0.0866 8 H 4.0360 -0.3230 -0.3450 H 1 UNK 0.1237 @BOND 1 1 4 1 2 1 2 1 3 3 4 1 4 3 6 1 5 4 8 1 6 5 6 2 7 6 7 am @MOLECULE FDBF03902_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9040 1.3990 0.1310 C.3 1 UNK 0.0893 2 C1 4.0690 2.1160 0.7900 C.3 1 UNK 0.0203 3 C2 1.9650 -0.7260 -0.4840 C.3 1 UNK 0.1750 4 N 3.0940 -0.0510 0.1540 N.3 1 UNK -0.2085 5 O 0.6660 -0.1340 1.4610 O.2 1 UNK -0.2720 6 C3 0.6850 -0.3830 0.2600 C.2 1 UNK 0.2557 7 N1 -0.3990 -0.3960 -0.6150 N.am 1 UNK -0.2326 8 H -1.4530 -0.1890 -0.3800 H 1 UNK 0.1728 @BOND 1 1 4 1 2 1 2 1 3 3 4 1 4 3 6 1 5 5 6 2 6 6 7 am 7 7 8 1 @MOLECULE FDBF03902_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9650 -0.7260 -0.4840 C.3 1 UNK 0.1584 2 N 3.0940 -0.0510 0.1540 N.3 1 UNK -0.2897 3 O 0.6660 -0.1340 1.4610 O.2 1 UNK -0.2701 4 C1 0.6850 -0.3830 0.2600 C.2 1 UNK 0.2768 5 N1 -0.3990 -0.3960 -0.6150 N.am 1 UNK -0.0866 6 C2 4.3470 -0.4130 -0.5090 C.3 1 UNK 0.0690 7 C3 4.5920 -1.9110 -0.4400 C.3 1 UNK 0.0185 8 H 2.9510 1.0390 0.1360 H 1 UNK 0.1237 @BOND 1 1 2 1 2 1 4 1 3 2 6 1 4 2 8 1 5 3 4 2 6 4 5 am 7 6 7 1 @MOLECULE FDBF03902_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.8490 1.8990 -0.1770 N.3 1 UNK -0.2897 2 C 7.6030 2.6350 -0.4340 C.3 1 UNK 0.0690 3 O 11.0070 1.9110 1.8920 O.2 1 UNK -0.2701 4 C1 11.0940 2.2110 0.7130 C.2 1 UNK 0.2768 5 N1 12.1840 1.9840 -0.0450 N.am 1 UNK -0.0866 6 C2 9.9340 2.8710 0.0250 C.3 1 UNK 0.1584 7 C3 6.3910 1.7360 -0.1270 C.3 1 UNK 0.0185 8 H 9.0680 1.2440 -1.0330 H 1 UNK 0.1237 @BOND 1 1 8 1 2 1 2 1 3 1 6 1 4 2 7 1 5 3 4 2 6 4 5 am 7 4 6 1 @MOLECULE FDBF03902_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.8490 1.8990 -0.1770 N.3 1 UNK -0.2085 2 C 7.6030 2.6350 -0.4340 C.3 1 UNK 0.0893 3 O 11.0070 1.9110 1.8920 O.2 1 UNK -0.2720 4 C1 11.0940 2.2110 0.7130 C.2 1 UNK 0.2557 5 N1 12.1840 1.9840 -0.0450 N.am 1 UNK -0.2326 6 C2 9.9340 2.8710 0.0250 C.3 1 UNK 0.1750 7 C3 6.3910 1.7360 -0.1270 C.3 1 UNK 0.0203 8 H 13.0550 1.4890 0.4090 H 1 UNK 0.1728 @BOND 1 1 2 1 2 1 6 1 3 2 7 1 4 3 4 2 5 4 5 am 6 4 6 1 7 5 8 1 @MOLECULE FDBF03902_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.8490 1.8990 -0.1770 N.3 1 UNK -0.2088 2 C 7.6030 2.6350 -0.4340 C.3 1 UNK 0.0847 3 O 11.0070 1.9110 1.8920 O.2 1 UNK -0.2701 4 C1 11.0940 2.2110 0.7130 C.2 1 UNK 0.2784 5 N1 12.1840 1.9840 -0.0450 N.am 1 UNK -0.0865 6 C2 9.9340 2.8710 0.0250 C.3 1 UNK 0.1770 7 C3 6.3910 1.7360 -0.1270 C.3 1 UNK -0.0075 8 H 5.5950 2.3490 0.3200 H 1 UNK 0.0327 @BOND 1 1 2 1 2 1 6 1 3 2 7 1 4 3 4 2 5 4 5 am 6 4 6 1 7 7 8 1 @MOLECULE FDBF03902_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0380 -1.6250 -0.5660 C.3 1 UNK 0.0889 2 C1 -2.4210 -2.9090 0.1400 C.3 1 UNK 0.0203 3 O 0.0750 0.4590 -2.0130 O.2 1 UNK -0.2705 4 C2 -0.2170 0.4590 -0.8200 C.2 1 UNK 0.2725 5 N 0.6430 0.2570 0.2550 N.am 1 UNK -0.0869 6 N1 -2.0750 -0.4820 0.3440 N.3 1 UNK -0.2144 7 C3 -1.6450 0.7350 -0.3470 C.3 1 UNK 0.1306 8 H -1.7020 1.5880 0.3460 H 1 UNK 0.0595 @BOND 1 1 2 1 2 1 6 1 3 3 4 2 4 4 7 1 5 4 5 am 6 6 7 1 7 7 8 1 @MOLECULE FDBF03902_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0380 -1.6250 -0.5660 C.3 1 UNK 0.0726 2 C1 -2.4210 -2.9090 0.1400 C.3 1 UNK 0.0188 3 O 0.0750 0.4590 -2.0130 O.2 1 UNK -0.2721 4 C2 -0.2170 0.4590 -0.8200 C.2 1 UNK 0.2543 5 N 0.6430 0.2570 0.2550 N.am 1 UNK -0.2327 6 N1 -2.0750 -0.4820 0.3440 N.3 1 UNK -0.2638 7 C3 -1.6450 0.7350 -0.3470 C.3 1 UNK 0.1600 8 C4 -3.4180 -0.3090 0.8950 C.3 1 UNK 0.0900 9 H 1.7210 0.0400 0.2200 H 1 UNK 0.1728 @BOND 1 1 2 1 2 1 6 1 3 3 4 2 4 4 7 1 5 4 5 am 6 5 9 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF03902_H_9 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0380 -1.6250 -0.5660 C.3 1 UNK 0.0723 2 C1 -2.4210 -2.9090 0.1400 C.3 1 UNK 0.0188 3 O 0.0750 0.4590 -2.0130 O.2 1 UNK -0.2705 4 C2 -0.2170 0.4590 -0.8200 C.2 1 UNK 0.2711 5 N 0.6430 0.2570 0.2550 N.am 1 UNK -0.0869 6 N1 -2.0750 -0.4820 0.3440 N.3 1 UNK -0.2686 7 C3 -1.6450 0.7350 -0.3470 C.3 1 UNK 0.1160 8 C4 -3.4180 -0.3090 0.8950 C.3 1 UNK 0.0897 9 H -1.7020 1.5880 0.3460 H 1 UNK 0.0581 @BOND 1 1 2 1 2 1 6 1 3 3 4 2 4 4 7 1 5 4 5 am 6 6 7 1 7 6 8 1 8 7 9 1 @MOLECULE FDBF03903_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0300 -0.0220 0.2090 C.ar 1 UNK 0.0654 2 C1 2.4590 -1.3400 0.1550 C.ar 1 UNK -0.0068 3 C2 3.8260 -1.6150 0.1110 C.ar 1 UNK -0.0030 4 C3 4.7480 -0.5680 0.1210 C.ar 1 UNK -0.0006 5 C4 4.3040 0.7530 0.1750 C.ar 1 UNK -0.0030 6 C5 2.9370 1.0280 0.2200 C.ar 1 UNK -0.0068 7 C6 2.4920 2.4530 0.2780 C.3 1 UNK 0.0324 8 C7 1.4960 -2.4820 0.1430 C.3 1 UNK 0.0324 9 O 0.0750 0.4590 -2.0130 O.2 1 UNK -0.2715 10 C8 -0.2170 0.4590 -0.8200 C.2 1 UNK 0.2617 11 N 0.6430 0.2570 0.2550 N.am 1 UNK -0.1787 12 N1 -2.0750 -0.4820 0.3440 N.3 1 UNK -0.2886 13 C9 -1.6450 0.7350 -0.3470 C.3 1 UNK 0.1571 14 C10 -3.4180 -0.3090 0.8950 C.3 1 UNK 0.0863 15 H -2.0470 -1.3420 -0.3410 H 1 UNK 0.1237 @BOND 1 1 2 ar 2 1 6 ar 3 1 11 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 10 9 10 2 11 10 13 1 12 10 11 am 13 12 13 1 14 12 15 1 15 12 14 1 @MOLECULE FDBF03903_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0300 -0.0220 0.2090 C.ar 1 UNK 0.0654 2 C1 2.4590 -1.3400 0.1550 C.ar 1 UNK -0.0068 3 C2 3.8260 -1.6150 0.1110 C.ar 1 UNK -0.0030 4 C3 4.7480 -0.5680 0.1210 C.ar 1 UNK -0.0006 5 C4 4.3040 0.7530 0.1750 C.ar 1 UNK -0.0030 6 C5 2.9370 1.0280 0.2200 C.ar 1 UNK -0.0068 7 C6 2.4920 2.4530 0.2780 C.3 1 UNK 0.0324 8 C7 1.4960 -2.4820 0.1430 C.3 1 UNK 0.0324 9 O 0.0750 0.4590 -2.0130 O.2 1 UNK -0.2718 10 C8 -0.2170 0.4590 -0.8200 C.2 1 UNK 0.2573 11 N 0.6430 0.2570 0.2550 N.am 1 UNK -0.1790 12 N1 -2.0750 -0.4820 0.3440 N.3 1 UNK -0.2129 13 C9 -1.6450 0.7350 -0.3470 C.3 1 UNK 0.1293 14 C10 -3.4180 -0.3090 0.8950 C.3 1 UNK 0.1076 15 H -1.7020 1.5880 0.3460 H 1 UNK 0.0594 @BOND 1 1 2 ar 2 1 6 ar 3 1 11 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 10 9 10 2 11 10 13 1 12 10 11 am 13 12 13 1 14 12 14 1 15 13 15 1 @MOLECULE FDBF03905_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0347 2 C1 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0022 3 C2 1.9070 0.8180 0.9650 C.ar 1 UNK -0.0082 4 C3 2.9820 -0.0220 0.6730 C.ar 1 UNK -0.0451 5 C4 2.7530 -1.2750 0.1040 C.ar 1 UNK -0.0082 6 C5 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0022 7 C6 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0692 8 C7 -3.4910 -0.9470 -0.1930 C.3 1 UNK 0.0086 9 O -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2913 10 C8 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1730 11 H 4.0090 0.3020 0.8940 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 7 8 1 10 7 10 1 11 9 10 2 @MOLECULE FDBF03905_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4110 -0.8360 0.1240 C.ar 1 UNK 0.0347 2 C1 0.6040 0.4050 0.6860 C.ar 1 UNK 0.0028 3 C2 1.9070 0.8180 0.9650 C.ar 1 UNK 0.0001 4 C3 2.9820 -0.0220 0.6730 C.ar 1 UNK 0.0000 5 C4 2.7530 -1.2750 0.1040 C.ar 1 UNK 0.0001 6 C5 1.4500 -1.6880 -0.1750 C.ar 1 UNK 0.0028 7 C6 -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0646 8 C7 -3.4910 -0.9470 -0.1930 C.3 1 UNK -0.0183 9 O -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.2913 10 C8 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1727 11 H -4.3120 -0.2630 0.0690 H 1 UNK 0.0317 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 8 11 1 11 9 10 2 @MOLECULE FDBF03905_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2900 -0.5290 0.8330 C.3 1 UNK 0.0398 2 C1 2.4240 -1.5420 0.9330 C.3 1 UNK 0.0035 3 O -0.0850 -2.4570 0.3740 O.2 1 UNK -0.2917 4 C2 -0.0180 -1.2340 0.4890 C.2 1 UNK 0.1687 5 C3 -1.2530 -0.4250 0.2670 C.ar 1 UNK 0.0344 6 C4 -1.3890 0.7670 0.9390 C.ar 1 UNK 0.0028 7 C5 -2.5440 1.5220 0.7320 C.ar 1 UNK 0.0001 8 C6 -3.5290 1.0640 -0.1420 C.ar 1 UNK 0.0000 9 C7 -3.3610 -0.1490 -0.8090 C.ar 1 UNK 0.0001 10 C8 -2.2070 -0.9050 -0.6020 C.ar 1 UNK 0.0028 11 H 1.5030 0.1830 0.0220 H 1 UNK 0.0394 @BOND 1 1 11 1 2 1 4 1 3 1 2 1 4 3 4 2 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03905_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5550 -3.3130 -0.8130 C.2 1 UNK 0.1687 2 O -0.4360 -2.9750 -1.9800 O.2 1 UNK -0.2917 3 C1 -0.8490 -1.8350 1.1680 C.3 1 UNK 0.0035 4 C2 0.1700 -2.5650 0.2730 C.3 1 UNK 0.0398 5 C3 -3.0410 -6.6920 0.1820 C.ar 1 UNK 0.0000 6 C4 -2.9030 -6.2920 -1.1500 C.ar 1 UNK 0.0001 7 C5 -2.1010 -5.1940 -1.4700 C.ar 1 UNK 0.0028 8 C6 -1.4290 -4.4960 -0.4630 C.ar 1 UNK 0.0344 9 C7 -1.5700 -4.8970 0.8690 C.ar 1 UNK 0.0028 10 C8 -2.3740 -5.9930 1.1920 C.ar 1 UNK 0.0001 11 H 0.8860 -1.8400 -0.1410 H 1 UNK 0.0394 @BOND 1 1 2 2 2 1 8 1 3 1 4 1 4 3 4 1 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF03905_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5550 -3.3130 -0.8130 C.2 1 UNK 0.1723 2 O -0.4360 -2.9750 -1.9800 O.2 1 UNK -0.2914 3 C1 -0.8490 -1.8350 1.1680 C.3 1 UNK 0.0078 4 C2 0.1700 -2.5650 0.2730 C.3 1 UNK 0.0577 5 C3 -3.0410 -6.6920 0.1820 C.ar 1 UNK 0.0000 6 C4 -2.9030 -6.2920 -1.1500 C.ar 1 UNK 0.0001 7 C5 -2.1010 -5.1940 -1.4700 C.ar 1 UNK 0.0028 8 C6 -1.4290 -4.4960 -0.4630 C.ar 1 UNK 0.0347 9 C7 -1.5700 -4.8970 0.8690 C.ar 1 UNK 0.0028 10 C8 -2.3740 -5.9930 1.1920 C.ar 1 UNK 0.0001 11 C9 1.1740 -1.5490 -0.3070 C.3 1 UNK -0.0187 12 H 2.0180 -1.4030 0.3840 H 1 UNK 0.0317 @BOND 1 1 2 2 2 1 8 1 3 1 4 1 4 3 4 1 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF03905_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6130 -1.0260 0.0950 C.ar 1 UNK 0.0347 2 C1 1.5350 0.0050 1.0020 C.ar 1 UNK 0.0022 3 C2 2.5880 0.9180 1.0680 C.ar 1 UNK -0.0082 4 C3 3.6900 0.7740 0.2250 C.ar 1 UNK -0.0451 5 C4 3.7390 -0.2820 -0.6840 C.ar 1 UNK -0.0082 6 C5 2.6860 -1.1950 -0.7500 C.ar 1 UNK 0.0022 7 C6 -1.3560 -0.4420 -0.6080 C.3 1 UNK 0.0081 8 C7 -0.9340 -1.5520 0.3650 C.3 1 UNK 0.0620 9 C8 -1.8780 -2.7580 0.3080 C.3 1 UNK 0.0081 10 O 0.7260 -3.1590 -0.3230 O.2 1 UNK -0.2914 11 C9 0.4870 -2.0030 0.0240 C.2 1 UNK 0.1726 12 H 4.5200 1.4950 0.2770 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 12 1 8 5 6 ar 9 7 8 1 10 8 11 1 11 8 9 1 12 10 11 2 @MOLECULE FDBF03912_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0060 1.0870 0.0990 O.3 1 UNK -0.3522 2 C 2.3660 0.9980 0.4690 C.3 1 UNK 0.0058 3 C1 -1.1370 0.5690 -0.5880 C.3 1 UNK 0.1375 4 C2 -0.8480 0.8920 -2.0680 C.3 1 UNK 0.0370 5 C3 1.1880 0.4170 -0.2840 C.3 1 UNK 0.1380 6 C4 -2.4060 1.3130 -0.1520 C.ar 1 UNK 0.0045 7 C5 -3.6090 0.9300 -0.6950 C.ar 1 UNK -0.0019 8 C6 -4.7630 1.6070 -0.2980 C.ar 1 UNK -0.0002 9 C7 -4.6780 2.6460 0.6280 C.ar 1 UNK -0.0000 10 C8 -3.4410 3.0080 1.1590 C.ar 1 UNK -0.0002 11 C9 -2.2870 2.3320 0.7630 C.ar 1 UNK -0.0019 12 H 3.3030 0.4850 0.2070 H 1 UNK 0.0338 @BOND 1 1 3 1 2 1 5 1 3 2 5 1 4 2 12 1 5 3 4 1 6 3 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03912_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4700 -0.2600 0.6350 C.3 1 UNK 0.0933 2 C1 -0.3110 -0.4870 2.1510 C.3 1 UNK 0.0299 3 O 0.5130 -1.1100 0.0600 O.3 1 UNK -0.3583 4 C2 2.8240 -1.6680 -0.2070 C.3 1 UNK 0.0346 5 C3 1.8260 -0.7200 0.4400 C.3 1 UNK 0.1420 6 C4 -1.8730 -0.7090 0.2050 C.ar 1 UNK -0.0016 7 C5 -2.9550 0.0150 0.6450 C.ar 1 UNK -0.0023 8 C6 -4.2300 -0.3930 0.2540 C.ar 1 UNK -0.0003 9 C7 -4.3850 -1.5120 -0.5650 C.ar 1 UNK -0.0000 10 C8 -3.2630 -2.2220 -0.9930 C.ar 1 UNK -0.0003 11 C9 -1.9880 -1.8150 -0.6020 C.ar 1 UNK -0.0023 12 H -0.2560 0.7640 0.2920 H 1 UNK 0.0653 @BOND 1 1 3 1 2 1 6 1 3 1 12 1 4 1 2 1 5 3 5 1 6 4 5 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF03912_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7620 0.2460 -1.6150 C.3 1 UNK 0.0347 2 C1 -0.8400 0.9090 -0.5750 C.3 1 UNK 0.1426 3 C2 -0.2800 7.2520 0.0480 C.ar 1 UNK -0.0000 4 C3 -1.1260 6.4630 -0.7350 C.ar 1 UNK -0.0002 5 C4 -1.0010 5.0710 -0.7140 C.ar 1 UNK -0.0020 6 C5 -0.0350 4.4640 0.0940 C.ar 1 UNK 0.0042 7 C6 0.8060 5.2570 0.8810 C.ar 1 UNK -0.0020 8 C7 0.6880 6.6490 0.8550 C.ar 1 UNK -0.0002 9 C8 1.5760 2.5740 -0.1940 C.3 1 UNK 0.0079 10 C9 0.1120 2.9440 0.1260 C.3 1 UNK 0.1332 11 O -0.7930 2.3220 -0.7970 O.3 1 UNK -0.3522 12 H 1.7700 1.5150 0.0310 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 11 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 10 1 8 6 7 ar 9 7 8 ar 10 9 12 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF03914_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0430 0.3310 0.0010 N.ar 1 UNK -0.2461 2 N1 1.8190 1.4330 0.0000 N.ar 1 UNK -0.1746 3 C 3.0590 0.9370 -0.0010 C.ar 1 UNK 0.0834 4 C1 3.0820 -0.4710 -0.0010 C.ar 1 UNK 0.0735 5 C2 1.7580 -0.8360 0.0000 C.ar 1 UNK 0.2199 6 C3 4.2120 1.8520 -0.0010 C.3 1 UNK 0.0541 7 O 1.1720 -2.0250 0.0010 O.3 1 UNK -0.4564 8 C4 2.0100 -3.2000 0.0000 C.3 1 UNK 0.2542 9 H -0.0520 0.4280 0.0010 H 1 UNK 0.1920 @BOND 1 1 2 ar 2 1 5 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 3 6 1 7 4 5 ar 8 5 7 1 9 7 8 1 @MOLECULE FDBF03915_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8320 1.7070 0.0010 N.ar 1 UNK -0.2388 2 C -0.3400 0.4540 0.0010 C.ar 1 UNK 0.1201 3 N1 -1.0460 -0.6930 0.0000 N.ar 1 UNK -0.2009 4 C1 -2.3860 -0.5370 0.0000 C.ar 1 UNK 0.2270 5 C2 -3.0140 0.6910 0.0000 C.ar 1 UNK 0.0724 6 C3 -2.1790 1.7890 0.0000 C.ar 1 UNK 0.0650 7 C4 -2.7670 3.1600 0.0000 C.3 1 UNK 0.0523 8 O -3.1460 -1.6770 -0.0010 O.3 1 UNK -0.4561 9 C5 -2.4450 -2.9150 -0.0010 C.3 1 UNK 0.2542 10 H 0.7560 0.3560 0.0010 H 1 UNK 0.1048 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 6 7 1 10 8 9 1 @MOLECULE FDBF03916_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8320 1.7070 0.0010 N.ar 1 UNK -0.2143 2 C -0.3400 0.4540 0.0010 C.ar 1 UNK 0.2522 3 N1 -1.0460 -0.6930 0.0000 N.ar 1 UNK -0.2184 4 C1 -2.3860 -0.5370 0.0000 C.ar 1 UNK 0.0410 5 C2 -3.0140 0.6910 0.0000 C.ar 1 UNK 0.0255 6 C3 -2.1790 1.7890 0.0000 C.ar 1 UNK 0.0634 7 C4 -2.7670 3.1600 0.0000 C.3 1 UNK 0.0522 8 N2 1.0430 0.3310 0.0010 N.ar 1 UNK -0.1953 9 N3 1.8190 1.4330 0.0000 N.ar 1 UNK -0.1669 10 C5 3.0590 0.9370 -0.0010 C.ar 1 UNK 0.0810 11 C6 3.0820 -0.4710 -0.0010 C.ar 1 UNK 0.0372 12 C7 1.7580 -0.8360 0.0000 C.ar 1 UNK 0.1048 13 C8 4.2120 1.8520 -0.0010 C.3 1 UNK 0.0540 14 H -2.9960 -1.4520 -0.0010 H 1 UNK 0.0837 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 14 1 7 4 5 ar 8 5 6 ar 9 6 7 1 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 10 11 ar 14 10 13 1 15 11 12 ar @MOLECULE FDBF03916_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8320 1.7070 0.0010 N.ar 1 UNK -0.2143 2 C -0.3400 0.4540 0.0010 C.ar 1 UNK 0.2522 3 N1 -1.0460 -0.6930 0.0000 N.ar 1 UNK -0.2084 4 C1 -2.3860 -0.5370 0.0000 C.ar 1 UNK 0.1033 5 C2 -3.0140 0.6910 0.0000 C.ar 1 UNK 0.0355 6 C3 -2.1790 1.7890 0.0000 C.ar 1 UNK 0.0640 7 C4 -2.7670 3.1600 0.0000 C.3 1 UNK 0.0523 8 N2 1.0430 0.3310 0.0010 N.ar 1 UNK -0.2047 9 N3 1.8190 1.4330 0.0000 N.ar 1 UNK -0.1676 10 C5 3.0590 0.9370 -0.0010 C.ar 1 UNK 0.0803 11 C6 3.0820 -0.4710 -0.0010 C.ar 1 UNK 0.0272 12 C7 1.7580 -0.8360 0.0000 C.ar 1 UNK 0.0425 13 C8 4.2120 1.8520 -0.0010 C.3 1 UNK 0.0540 14 H 1.2720 -1.8230 0.0010 H 1 UNK 0.0838 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 9 8 9 ar 10 8 12 ar 11 9 10 ar 12 10 11 ar 13 10 13 1 14 11 12 ar 15 12 14 1 @MOLECULE FDBF03917_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8320 1.7070 0.0010 N.ar 1 UNK -0.2143 2 C -0.3400 0.4540 0.0010 C.ar 1 UNK 0.2546 3 N1 -1.0460 -0.6930 0.0000 N.ar 1 UNK -0.2183 4 C1 -2.3860 -0.5370 0.0000 C.ar 1 UNK 0.0410 5 C2 -3.0140 0.6910 0.0000 C.ar 1 UNK 0.0255 6 C3 -2.1790 1.7890 0.0000 C.ar 1 UNK 0.0634 7 C4 -2.7670 3.1600 0.0000 C.3 1 UNK 0.0522 8 N2 1.0430 0.3310 0.0010 N.ar 1 UNK -0.1640 9 N3 1.8190 1.4330 0.0000 N.ar 1 UNK -0.1643 10 C5 3.0590 0.9370 -0.0010 C.ar 1 UNK 0.0842 11 C6 3.0820 -0.4710 -0.0010 C.ar 1 UNK 0.0742 12 C7 1.7580 -0.8360 0.0000 C.ar 1 UNK 0.2299 13 C8 4.2120 1.8520 -0.0010 C.3 1 UNK 0.0541 14 O 1.1720 -2.0250 0.0010 O.3 1 UNK -0.4560 15 C9 2.0100 -3.2000 0.0000 C.3 1 UNK 0.2542 16 H -2.9960 -1.4520 -0.0010 H 1 UNK 0.0837 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 16 1 7 4 5 ar 8 5 6 ar 9 6 7 1 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 10 11 ar 14 10 13 1 15 11 12 ar 16 12 14 1 17 14 15 1 @MOLECULE FDBF03918_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8320 1.7070 0.0010 N.ar 1 UNK -0.2141 2 C -0.3400 0.4540 0.0010 C.ar 1 UNK 0.2547 3 N1 -1.0460 -0.6930 0.0000 N.ar 1 UNK -0.1750 4 C1 -2.3860 -0.5370 0.0000 C.ar 1 UNK 0.2287 5 C2 -3.0140 0.6910 0.0000 C.ar 1 UNK 0.0725 6 C3 -2.1790 1.7890 0.0000 C.ar 1 UNK 0.0671 7 C4 -2.7670 3.1600 0.0000 C.3 1 UNK 0.0524 8 N2 1.0430 0.3310 0.0010 N.ar 1 UNK -0.2046 9 N3 1.8190 1.4330 0.0000 N.ar 1 UNK -0.1676 10 C5 3.0590 0.9370 -0.0010 C.ar 1 UNK 0.0803 11 C6 3.0820 -0.4710 -0.0010 C.ar 1 UNK 0.0272 12 C7 1.7580 -0.8360 0.0000 C.ar 1 UNK 0.0425 13 C8 4.2120 1.8520 -0.0010 C.3 1 UNK 0.0540 14 O -3.1460 -1.6770 -0.0010 O.3 1 UNK -0.4560 15 C9 -2.4450 -2.9150 -0.0010 C.3 1 UNK 0.2542 16 H 1.2720 -1.8230 0.0010 H 1 UNK 0.0838 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 14 1 7 4 5 ar 8 5 6 ar 9 6 7 1 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 10 11 ar 14 10 13 1 15 11 12 ar 16 12 16 1 17 14 15 1 @MOLECULE FDBF03919_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6130 -1.0260 0.0950 C.ar 1 UNK 0.0308 2 C1 1.5350 0.0050 1.0020 C.ar 1 UNK 0.0022 3 C2 2.5880 0.9180 1.0680 C.ar 1 UNK -0.0042 4 C3 3.6900 0.7740 0.2250 C.ar 1 UNK -0.0222 5 C4 3.7390 -0.2820 -0.6840 C.ar 1 UNK -0.0042 6 C5 2.6860 -1.1950 -0.7500 C.ar 1 UNK 0.0022 7 C6 4.8150 1.7510 0.2960 C.3 1 UNK 0.0264 8 C7 4.6150 2.9360 -0.6460 C.3 1 UNK 0.0050 9 O 0.7260 -3.1590 -0.3230 O.2 1 UNK -0.2957 10 C8 0.4870 -2.0030 0.0240 C.2 1 UNK 0.1514 11 H -0.5350 -1.6790 0.2700 H 1 UNK 0.1082 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 10 9 10 2 11 10 11 1 @MOLECULE FDBF03920_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1340 -0.3380 0.1570 C.3 1 UNK 0.0775 2 C1 -3.4910 -0.9470 -0.1930 C.3 1 UNK 0.0796 3 N -4.5820 -0.0370 0.1550 N.3 1 UNK -0.2723 4 C2 -5.8830 -0.6830 -0.0700 C.3 1 UNK 0.0721 5 C3 -7.0340 0.2380 0.3360 C.3 1 UNK 0.0174 6 C4 -6.9580 1.5750 -0.3930 C.3 1 UNK 0.0029 7 C5 -5.5770 2.1970 -0.2210 C.3 1 UNK 0.0174 8 C6 -4.4710 1.2140 -0.6090 C.3 1 UNK 0.0721 9 O -1.1680 -2.3840 -0.6750 O.2 1 UNK -0.3003 10 C7 -0.9830 -1.2780 -0.1730 C.2 1 UNK 0.1304 11 H 0.0440 -0.9530 0.0460 H 1 UNK 0.1033 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 2 11 10 11 1 @MOLECULE FDBF03920_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3560 -0.4420 -0.6080 C.3 1 UNK 0.0791 2 C1 -0.9340 -1.5520 0.3650 C.3 1 UNK 0.0696 3 C2 -1.8780 -2.7580 0.3080 C.3 1 UNK 0.0089 4 O 0.7260 -3.1590 -0.3230 O.2 1 UNK -0.3003 5 C3 0.4870 -2.0030 0.0240 C.2 1 UNK 0.1299 6 N -2.7220 0.0120 -0.3530 N.3 1 UNK -0.2723 7 C4 -2.8280 0.5940 0.9920 C.3 1 UNK 0.0721 8 C5 -4.2630 1.0300 1.2930 C.3 1 UNK 0.0174 9 C6 -4.7800 2.0020 0.2390 C.3 1 UNK 0.0029 10 C7 -4.5900 1.4220 -1.1590 C.3 1 UNK 0.0174 11 C8 -3.1440 0.9740 -1.3820 C.3 1 UNK 0.0721 12 H 1.3170 -1.2830 0.0760 H 1 UNK 0.1033 @BOND 1 1 6 1 2 1 2 1 3 2 5 1 4 2 3 1 5 4 5 2 6 5 12 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF03922_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4301 2 C 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3287 3 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1911 4 C1 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1323 5 C2 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1233 6 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.0685 7 H -1.0650 -1.3810 0.1730 H 1 UNK 0.1053 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar 7 5 7 1 @MOLECULE FDBF03922_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4192 2 C 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3288 3 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2004 4 C1 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0789 5 C2 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1934 6 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.0685 7 H -1.3350 1.3930 -0.1970 H 1 UNK 0.0870 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 7 1 7 4 5 ar @MOLECULE FDBF03922_H_3 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4196 2 C 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3056 3 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1918 4 C1 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1441 5 C2 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.2035 6 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2163 7 H 3.6040 1.1110 -0.1230 H 1 UNK 0.1746 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar 7 6 7 1 @MOLECULE FDBF03923_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2840 -1.6320 0.2050 C.ar 1 UNK 0.0356 2 C1 -2.5410 -1.4040 0.7740 C.ar 1 UNK 0.0031 3 C2 -3.4530 -2.4510 0.9080 C.ar 1 UNK 0.0001 4 C3 -3.1140 -3.7320 0.4720 C.ar 1 UNK 0.0000 5 C4 -1.8620 -3.9660 -0.0980 C.ar 1 UNK 0.0001 6 C5 -0.9500 -2.9190 -0.2310 C.ar 1 UNK 0.0031 7 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4223 8 C6 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3287 9 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2005 10 C7 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0757 11 C8 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1581 12 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.0685 13 H -1.3350 1.3930 -0.1970 H 1 UNK 0.0869 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 11 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 13 1 14 10 11 ar @MOLECULE FDBF03923_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2840 -1.6320 0.2050 C.ar 1 UNK 0.0362 2 C1 -2.5410 -1.4040 0.7740 C.ar 1 UNK 0.0031 3 C2 -3.4530 -2.4510 0.9080 C.ar 1 UNK 0.0001 4 C3 -3.1140 -3.7320 0.4720 C.ar 1 UNK 0.0000 5 C4 -1.8620 -3.9660 -0.0980 C.ar 1 UNK 0.0001 6 C5 -0.9500 -2.9190 -0.2310 C.ar 1 UNK 0.0031 7 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4229 8 C6 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3055 9 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1919 10 C7 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1409 11 C8 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1676 12 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2163 13 H 3.6040 1.1110 -0.1230 H 1 UNK 0.1746 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 11 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF03924_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6170 1.5740 -0.2230 C.ar 1 UNK 0.0202 2 C1 -2.2110 2.1090 0.9200 C.ar 1 UNK 0.0016 3 C2 -3.3810 2.8600 0.8120 C.ar 1 UNK 0.0000 4 C3 -3.9570 3.0770 -0.4400 C.ar 1 UNK 0.0000 5 C4 -3.3630 2.5420 -1.5830 C.ar 1 UNK 0.0000 6 C5 -2.1930 1.7910 -1.4750 C.ar 1 UNK 0.0016 7 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4302 8 C6 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3287 9 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1927 10 C7 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1122 11 C8 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1218 12 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.0685 13 H -1.0650 -1.3810 0.1730 H 1 UNK 0.1053 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 11 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 11 ar 14 11 13 1 @MOLECULE FDBF03924_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6170 1.5740 -0.2230 C.ar 1 UNK 0.0209 2 C1 -2.2110 2.1090 0.9200 C.ar 1 UNK 0.0016 3 C2 -3.3810 2.8600 0.8120 C.ar 1 UNK 0.0000 4 C3 -3.9570 3.0770 -0.4400 C.ar 1 UNK 0.0000 5 C4 -3.3630 2.5420 -1.5830 C.ar 1 UNK 0.0000 6 C5 -2.1930 1.7910 -1.4750 C.ar 1 UNK 0.0016 7 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4197 8 C6 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3055 9 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1935 10 C7 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1233 11 C8 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.2019 12 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2163 13 H 3.6040 1.1110 -0.1230 H 1 UNK 0.1746 @BOND 1 1 6 ar 2 1 10 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 11 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF03926_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8230 1.4180 -0.1620 C.3 1 UNK 0.0914 2 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4195 3 C1 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3088 4 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1916 5 C2 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1441 6 C3 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.2035 7 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.1925 8 H 3.9180 1.9510 0.7960 H 1 UNK 0.0559 @BOND 1 1 7 1 2 1 8 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar @MOLECULE FDBF03926_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8230 1.4180 -0.1620 C.3 1 UNK 0.1404 2 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4312 3 C1 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3085 4 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1924 5 C2 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1322 6 C3 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1233 7 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.1860 8 H -1.0650 -1.3810 0.1730 H 1 UNK 0.1053 @BOND 1 1 7 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 6 8 1 @MOLECULE FDBF03926_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8230 1.4180 -0.1620 C.3 1 UNK 0.1404 2 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4202 3 C1 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3085 4 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2018 5 C2 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0788 6 C3 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1934 7 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.1860 8 H -1.3350 1.3930 -0.1970 H 1 UNK 0.0870 @BOND 1 1 7 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 8 1 8 5 6 ar @MOLECULE FDBF03926_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8230 1.4180 -0.1620 C.3 1 UNK 0.1123 2 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4206 3 C1 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2893 4 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1930 5 C2 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1440 6 C3 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.2035 7 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2866 8 H 3.5120 -0.7280 0.1320 H 1 UNK 0.1512 @BOND 1 1 7 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF03926_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8230 1.4180 -0.1620 C.3 1 UNK 0.0692 2 C1 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1163 3 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4205 4 C2 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2923 5 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1929 6 C3 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1441 7 C4 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.2035 8 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2659 9 H 3.9180 1.9510 0.7960 H 1 UNK 0.0539 @BOND 1 1 8 1 2 1 9 1 3 2 8 1 4 3 4 ar 5 3 7 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 ar @MOLECULE FDBF03926_H_6 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8230 1.4180 -0.1620 C.3 1 UNK 0.1167 2 C1 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1167 3 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4322 4 C2 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2919 5 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1937 6 C3 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1322 7 C4 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1232 8 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2601 9 H -1.0650 -1.3810 0.1730 H 1 UNK 0.1053 @BOND 1 1 8 1 2 2 8 1 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 ar 9 7 9 1 @MOLECULE FDBF03926_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8230 1.4180 -0.1620 C.3 1 UNK 0.1167 2 C1 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1167 3 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4212 4 C2 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2920 5 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2030 6 C3 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0788 7 C4 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1933 8 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2601 9 H -1.3350 1.3930 -0.1970 H 1 UNK 0.0870 @BOND 1 1 8 1 2 2 8 1 3 3 4 ar 4 3 7 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 9 1 9 6 7 ar @MOLECULE FDBF03927_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1524 2 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4312 3 C1 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3085 4 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1924 5 C2 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1322 6 C3 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1233 7 O1 4.4770 -1.0080 -2.0810 O.3 1 UNK -0.2184 8 C4 3.7960 -1.8170 -1.1310 C.3 1 UNK 0.2055 9 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.1851 10 H -1.0650 -1.3810 0.1730 H 1 UNK 0.1053 @BOND 1 1 8 1 2 1 9 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 6 10 1 10 7 8 1 @MOLECULE FDBF03927_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1524 2 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4202 3 C1 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3085 4 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2018 5 C2 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0788 6 C3 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1934 7 O1 4.4770 -1.0080 -2.0810 O.3 1 UNK -0.2184 8 C4 3.7960 -1.8170 -1.1310 C.3 1 UNK 0.2055 9 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.1851 10 H -1.3350 1.3930 -0.1970 H 1 UNK 0.0870 @BOND 1 1 8 1 2 1 9 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 10 1 9 5 6 ar 10 7 8 1 @MOLECULE FDBF03927_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1265 2 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4206 3 C1 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2893 4 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1930 5 C2 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1440 6 C3 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.2035 7 O1 4.4770 -1.0080 -2.0810 O.3 1 UNK -0.2185 8 C4 3.7960 -1.8170 -1.1310 C.3 1 UNK 0.2033 9 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2857 10 H 3.6040 1.1110 -0.1230 H 1 UNK 0.1512 @BOND 1 1 8 1 2 1 9 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 9 10 1 @MOLECULE FDBF03930_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6990 -1.0550 0.1800 C.3 1 UNK 0.0914 2 C1 -1.2840 -1.6320 0.2050 C.ar 1 UNK 0.0362 3 C2 -2.5410 -1.4040 0.7740 C.ar 1 UNK 0.0031 4 C3 -3.4530 -2.4510 0.9080 C.ar 1 UNK 0.0001 5 C4 -3.1140 -3.7320 0.4720 C.ar 1 UNK 0.0000 6 C5 -1.8620 -3.9660 -0.0980 C.ar 1 UNK 0.0001 7 C6 -0.9500 -2.9190 -0.2310 C.ar 1 UNK 0.0031 8 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4227 9 C7 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3087 10 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1917 11 C8 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1409 12 C9 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1676 13 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.1925 14 H 3.7690 -1.6070 -0.7690 H 1 UNK 0.0559 @BOND 1 1 14 1 2 1 13 1 3 2 7 ar 4 2 12 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 9 13 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF03930_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1404 2 C1 -1.2840 -1.6320 0.2050 C.ar 1 UNK 0.0356 3 C2 -2.5410 -1.4040 0.7740 C.ar 1 UNK 0.0031 4 C3 -3.4530 -2.4510 0.9080 C.ar 1 UNK 0.0001 5 C4 -3.1140 -3.7320 0.4720 C.ar 1 UNK 0.0000 6 C5 -1.8620 -3.9660 -0.0980 C.ar 1 UNK 0.0001 7 C6 -0.9500 -2.9190 -0.2310 C.ar 1 UNK 0.0031 8 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4234 9 C7 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3084 10 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2019 11 C8 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0757 12 C9 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1581 13 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.1860 14 H -1.3350 1.3930 -0.1970 H 1 UNK 0.0869 @BOND 1 1 13 1 2 2 7 ar 3 2 12 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 9 10 ar 12 9 13 1 13 10 11 ar 14 11 14 1 15 11 12 ar @MOLECULE FDBF03930_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1123 2 C1 -1.2840 -1.6320 0.2050 C.ar 1 UNK 0.0362 3 C2 -2.5410 -1.4040 0.7740 C.ar 1 UNK 0.0031 4 C3 -3.4530 -2.4510 0.9080 C.ar 1 UNK 0.0001 5 C4 -3.1140 -3.7320 0.4720 C.ar 1 UNK 0.0000 6 C5 -1.8620 -3.9660 -0.0980 C.ar 1 UNK 0.0001 7 C6 -0.9500 -2.9190 -0.2310 C.ar 1 UNK 0.0031 8 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4238 9 C7 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2892 10 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1932 11 C8 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1408 12 C9 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1675 13 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2866 14 H 3.6040 1.1110 -0.1230 H 1 UNK 0.1512 @BOND 1 1 13 1 2 2 7 ar 3 2 12 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 9 10 ar 12 9 13 1 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF03930_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8230 1.4180 -0.1620 C.3 1 UNK 0.0692 2 C1 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1163 3 C2 -1.2840 -1.6320 0.2050 C.ar 1 UNK 0.0362 4 C3 -2.5410 -1.4040 0.7740 C.ar 1 UNK 0.0031 5 C4 -3.4530 -2.4510 0.9080 C.ar 1 UNK 0.0001 6 C5 -3.1140 -3.7320 0.4720 C.ar 1 UNK 0.0000 7 C6 -1.8620 -3.9660 -0.0980 C.ar 1 UNK 0.0001 8 C7 -0.9500 -2.9190 -0.2310 C.ar 1 UNK 0.0031 9 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4237 10 C8 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2922 11 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1930 12 C9 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1408 13 C10 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1675 14 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2659 15 H 3.9180 1.9510 0.7960 H 1 UNK 0.0539 @BOND 1 1 14 1 2 1 15 1 3 2 14 1 4 3 8 ar 5 3 13 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 ar 12 9 13 ar 13 10 11 ar 14 10 14 1 15 11 12 ar 16 12 13 ar @MOLECULE FDBF03930_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8230 1.4180 -0.1620 C.3 1 UNK 0.1167 2 C1 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1167 3 C2 -1.2840 -1.6320 0.2050 C.ar 1 UNK 0.0356 4 C3 -2.5410 -1.4040 0.7740 C.ar 1 UNK 0.0031 5 C4 -3.4530 -2.4510 0.9080 C.ar 1 UNK 0.0001 6 C5 -3.1140 -3.7320 0.4720 C.ar 1 UNK 0.0000 7 C6 -1.8620 -3.9660 -0.0980 C.ar 1 UNK 0.0001 8 C7 -0.9500 -2.9190 -0.2310 C.ar 1 UNK 0.0031 9 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4244 10 C8 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2919 11 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.2031 12 C9 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.0756 13 C10 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1580 14 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2601 15 H -1.3350 1.3930 -0.1970 H 1 UNK 0.0869 @BOND 1 1 14 1 2 2 14 1 3 3 8 ar 4 3 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 ar 11 9 13 ar 12 10 11 ar 13 10 14 1 14 11 12 ar 15 12 15 1 16 12 13 ar @MOLECULE FDBF03931_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6990 -1.0550 0.1800 C.3 1 UNK 0.0914 2 C1 -1.6170 1.5740 -0.2230 C.ar 1 UNK 0.0209 3 C2 -2.2110 2.1090 0.9200 C.ar 1 UNK 0.0016 4 C3 -3.3810 2.8600 0.8120 C.ar 1 UNK 0.0000 5 C4 -3.9570 3.0770 -0.4400 C.ar 1 UNK 0.0000 6 C5 -3.3630 2.5420 -1.5830 C.ar 1 UNK 0.0000 7 C6 -2.1930 1.7910 -1.4750 C.ar 1 UNK 0.0016 8 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4196 9 C7 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3088 10 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1933 11 C8 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1233 12 C9 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.2019 13 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.1925 14 H 3.7690 -1.6070 -0.7690 H 1 UNK 0.0559 @BOND 1 1 14 1 2 1 13 1 3 2 7 ar 4 2 11 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 9 13 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF03931_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1404 2 C1 -1.6170 1.5740 -0.2230 C.ar 1 UNK 0.0202 3 C2 -2.2110 2.1090 0.9200 C.ar 1 UNK 0.0016 4 C3 -3.3810 2.8600 0.8120 C.ar 1 UNK 0.0000 5 C4 -3.9570 3.0770 -0.4400 C.ar 1 UNK 0.0000 6 C5 -3.3630 2.5420 -1.5830 C.ar 1 UNK 0.0000 7 C6 -2.1930 1.7910 -1.4750 C.ar 1 UNK 0.0016 8 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4312 9 C7 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.3084 10 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1941 11 C8 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1121 12 C9 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1217 13 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.1860 14 H -1.0650 -1.3810 0.1730 H 1 UNK 0.1053 @BOND 1 1 13 1 2 2 7 ar 3 2 11 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 9 10 ar 12 9 13 1 13 10 11 ar 14 11 12 ar 15 12 14 1 @MOLECULE FDBF03931_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1123 2 C1 -1.6170 1.5740 -0.2230 C.ar 1 UNK 0.0209 3 C2 -2.2110 2.1090 0.9200 C.ar 1 UNK 0.0016 4 C3 -3.3810 2.8600 0.8120 C.ar 1 UNK 0.0000 5 C4 -3.9570 3.0770 -0.4400 C.ar 1 UNK 0.0000 6 C5 -3.3630 2.5420 -1.5830 C.ar 1 UNK 0.0000 7 C6 -2.1930 1.7910 -1.4750 C.ar 1 UNK 0.0016 8 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4207 9 C7 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2892 10 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1947 11 C8 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1232 12 C9 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.2018 13 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2866 14 H 3.6040 1.1110 -0.1230 H 1 UNK 0.1512 @BOND 1 1 13 1 2 2 7 ar 3 2 11 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 12 ar 11 9 10 ar 12 9 13 1 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF03931_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8230 1.4180 -0.1620 C.3 1 UNK 0.0692 2 C1 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1163 3 C2 -1.6170 1.5740 -0.2230 C.ar 1 UNK 0.0209 4 C3 -2.2110 2.1090 0.9200 C.ar 1 UNK 0.0016 5 C4 -3.3810 2.8600 0.8120 C.ar 1 UNK 0.0000 6 C5 -3.9570 3.0770 -0.4400 C.ar 1 UNK 0.0000 7 C6 -3.3630 2.5420 -1.5830 C.ar 1 UNK 0.0000 8 C7 -2.1930 1.7910 -1.4750 C.ar 1 UNK 0.0016 9 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4205 10 C8 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2923 11 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1945 12 C9 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1232 13 C10 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.2018 14 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2659 15 H 3.9180 1.9510 0.7960 H 1 UNK 0.0539 @BOND 1 1 14 1 2 1 15 1 3 2 14 1 4 3 8 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 ar 12 9 13 ar 13 10 11 ar 14 10 14 1 15 11 12 ar 16 12 13 ar @MOLECULE FDBF03931_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8230 1.4180 -0.1620 C.3 1 UNK 0.1167 2 C1 3.6990 -1.0550 0.1800 C.3 1 UNK 0.1167 3 C2 -1.6170 1.5740 -0.2230 C.ar 1 UNK 0.0202 4 C3 -2.2110 2.1090 0.9200 C.ar 1 UNK 0.0016 5 C4 -3.3810 2.8600 0.8120 C.ar 1 UNK 0.0000 6 C5 -3.9570 3.0770 -0.4400 C.ar 1 UNK 0.0000 7 C6 -3.3630 2.5420 -1.5830 C.ar 1 UNK 0.0000 8 C7 -2.1930 1.7910 -1.4750 C.ar 1 UNK 0.0016 9 O 0.9700 -0.9020 0.1250 O.2 1 UNK -0.4322 10 C8 1.6190 0.2840 -0.0280 C.ar 1 UNK 0.2919 11 N 0.8460 1.3360 -0.1730 N.ar 1 UNK -0.1953 12 C9 -0.4120 0.8010 -0.1120 C.ar 1 UNK 0.1121 13 C10 -0.3460 -0.5550 0.0690 C.ar 1 UNK 0.1217 14 N1 2.9700 0.2190 -0.0090 N.pl3 1 UNK -0.2601 15 H -1.0650 -1.3810 0.1730 H 1 UNK 0.1053 @BOND 1 1 14 1 2 2 14 1 3 3 8 ar 4 3 12 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 ar 11 9 13 ar 12 10 11 ar 13 10 14 1 14 11 12 ar 15 12 13 ar 16 13 15 1 @MOLECULE FDBF03934_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2320 1.9250 0.2630 O.2 1 UNK -0.4501 2 C -0.0800 2.6680 0.2260 C.ar 1 UNK 0.1510 3 C1 1.1020 2.0300 0.6000 C.ar 1 UNK 0.0295 4 C2 2.3070 2.7340 0.5810 C.ar 1 UNK -0.0389 5 C3 2.3290 4.0730 0.1900 C.ar 1 UNK 0.0340 6 C4 1.1480 4.7140 -0.1850 C.ar 1 UNK 0.2011 7 O1 1.2240 6.0210 -0.5620 O.3 1 UNK -0.2864 8 C5 -0.0560 4.0060 -0.1660 C.ar 1 UNK 0.1123 9 C6 -1.3170 4.6540 -0.5570 C.ar 1 UNK 0.2049 10 O2 -1.3680 5.8230 -0.9140 O.2 1 UNK -0.2862 11 C7 -2.5290 3.8120 -0.4970 C.ar 1 UNK 0.0828 12 C8 -2.4240 2.5350 -0.0970 C.ar 1 UNK 0.1828 13 H 3.2400 2.2320 0.8770 H 1 UNK 0.0632 @BOND 1 1 12 ar 2 1 2 ar 3 2 8 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 13 1 8 5 6 ar 9 6 7 1 10 6 8 ar 11 8 9 ar 12 9 10 2 13 9 11 ar 14 11 12 ar @MOLECULE FDBF03934_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2320 1.9250 0.2630 O.2 1 UNK -0.4613 2 C -0.0800 2.6680 0.2260 C.ar 1 UNK 0.1505 3 C1 1.1020 2.0300 0.6000 C.ar 1 UNK 0.0378 4 C2 2.3070 2.7340 0.5810 C.ar 1 UNK 0.0064 5 C3 2.3290 4.0730 0.1900 C.ar 1 UNK 0.0423 6 C4 1.1480 4.7140 -0.1850 C.ar 1 UNK 0.2017 7 O1 1.2240 6.0210 -0.5620 O.3 1 UNK -0.2864 8 C5 -0.0560 4.0060 -0.1660 C.ar 1 UNK 0.1123 9 C6 -1.3170 4.6540 -0.5570 C.ar 1 UNK 0.2041 10 O2 -1.3680 5.8230 -0.9140 O.2 1 UNK -0.2863 11 C7 -2.5290 3.8120 -0.4970 C.ar 1 UNK 0.0710 12 C8 -2.4240 2.5350 -0.0970 C.ar 1 UNK 0.1041 13 H -3.3000 1.8710 -0.0440 H 1 UNK 0.1037 @BOND 1 1 12 ar 2 1 2 ar 3 2 8 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 9 6 8 ar 10 8 9 ar 11 9 10 2 12 9 11 ar 13 11 12 ar 14 12 13 1 @MOLECULE FDBF03935_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8170 0.6270 0.0500 O.3 1 UNK -0.2944 2 N -0.6010 1.3190 0.0370 N.4 1 UNK -0.0801 3 C 0.3540 0.4560 -0.1090 C.3 1 UNK 0.1471 4 C1 1.7530 0.9280 -0.1550 C.ar 1 UNK 0.0001 5 C2 2.7620 0.3640 0.6380 C.ar 1 UNK -0.0023 6 C3 2.5340 -0.6920 1.6320 C.2 1 UNK -0.0003 7 C4 1.6490 -1.6950 1.5640 C.2 1 UNK -0.0003 8 C5 0.7040 -1.9740 0.4770 C.ar 1 UNK -0.0023 9 C6 0.0730 -0.9860 -0.2900 C.ar 1 UNK 0.0001 10 C7 -0.8690 -1.3360 -1.2700 C.ar 1 UNK -0.0025 11 C8 -1.1890 -2.6740 -1.4890 C.ar 1 UNK -0.0003 12 C9 -0.5780 -3.6640 -0.7280 C.ar 1 UNK -0.0000 13 C10 0.3550 -3.3160 0.2500 C.ar 1 UNK -0.0003 14 C11 4.0580 0.8980 0.5450 C.ar 1 UNK -0.0003 15 C12 4.3430 1.9510 -0.3270 C.ar 1 UNK -0.0000 16 C13 3.3330 2.4990 -1.1100 C.ar 1 UNK -0.0003 17 C14 2.0380 1.9940 -1.0220 C.ar 1 UNK -0.0025 18 H -2.6230 1.3650 0.1740 H 1 UNK 0.2383 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 17 ar 7 4 5 ar 8 5 14 ar 9 5 6 1 10 6 7 2 11 7 8 1 12 8 9 ar 13 8 13 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF03935_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8170 0.6270 0.0500 O.3 1 UNK -0.2702 2 N -0.6010 1.3190 0.0370 N.4 1 UNK -0.0765 3 C 0.3540 0.4560 -0.1090 C.3 1 UNK 0.1474 4 C1 1.7530 0.9280 -0.1550 C.ar 1 UNK 0.0001 5 C2 2.7620 0.3640 0.6380 C.ar 1 UNK -0.0023 6 C3 2.5340 -0.6920 1.6320 C.2 1 UNK -0.0003 7 C4 1.6490 -1.6950 1.5640 C.2 1 UNK -0.0003 8 C5 0.7040 -1.9740 0.4770 C.ar 1 UNK -0.0023 9 C6 0.0730 -0.9860 -0.2900 C.ar 1 UNK 0.0001 10 C7 -0.8690 -1.3360 -1.2700 C.ar 1 UNK -0.0025 11 C8 -1.1890 -2.6740 -1.4890 C.ar 1 UNK -0.0003 12 C9 -0.5780 -3.6640 -0.7280 C.ar 1 UNK -0.0000 13 C10 0.3550 -3.3160 0.2500 C.ar 1 UNK -0.0003 14 C11 4.0580 0.8980 0.5450 C.ar 1 UNK -0.0003 15 C12 4.3430 1.9510 -0.3270 C.ar 1 UNK -0.0000 16 C13 3.3330 2.4990 -1.1100 C.ar 1 UNK -0.0003 17 C14 2.0380 1.9940 -1.0220 C.ar 1 UNK -0.0025 18 C15 -2.8580 1.5790 0.2100 C.3 1 UNK 0.1431 19 H -3.8220 1.0500 0.2220 H 1 UNK 0.0672 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 3 9 1 5 3 4 1 6 4 17 ar 7 4 5 ar 8 5 14 ar 9 5 6 1 10 6 7 2 11 7 8 1 12 8 9 ar 13 8 13 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 18 19 1 @MOLECULE FDBF03935_H_3 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6010 1.3190 0.0370 N.3 1 UNK -0.2380 2 C 0.3540 0.4560 -0.1090 C.3 1 UNK 0.1128 3 C1 1.7530 0.9280 -0.1550 C.ar 1 UNK -0.0027 4 C2 2.7620 0.3640 0.6380 C.ar 1 UNK -0.0024 5 C3 2.5340 -0.6920 1.6320 C.2 1 UNK -0.0003 6 C4 1.6490 -1.6950 1.5640 C.2 1 UNK -0.0003 7 C5 0.7040 -1.9740 0.4770 C.ar 1 UNK -0.0024 8 C6 0.0730 -0.9860 -0.2900 C.ar 1 UNK -0.0027 9 C7 -0.8690 -1.3360 -1.2700 C.ar 1 UNK -0.0026 10 C8 -1.1890 -2.6740 -1.4890 C.ar 1 UNK -0.0003 11 C9 -0.5780 -3.6640 -0.7280 C.ar 1 UNK -0.0000 12 C10 0.3550 -3.3160 0.2500 C.ar 1 UNK -0.0003 13 C11 4.0580 0.8980 0.5450 C.ar 1 UNK -0.0003 14 C12 4.3430 1.9510 -0.3270 C.ar 1 UNK -0.0000 15 C13 3.3330 2.4990 -1.1100 C.ar 1 UNK -0.0003 16 C14 2.0380 1.9940 -1.0220 C.ar 1 UNK -0.0026 17 H -1.5570 0.7750 0.0470 H 1 UNK 0.1421 @BOND 1 1 2 1 2 1 17 1 3 2 8 1 4 2 3 1 5 3 16 ar 6 3 4 ar 7 4 13 ar 8 4 5 1 9 5 6 2 10 6 7 1 11 7 8 ar 12 7 12 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF03941_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4430 1.4220 -0.0930 N.3 1 UNK -0.2715 2 C -1.2610 1.9630 -1.1870 C.3 1 UNK 0.0723 3 C1 -2.5570 1.1620 -1.3590 C.3 1 UNK 0.0221 4 C2 -3.3620 1.0850 -0.0570 C.3 1 UNK 0.0561 5 C3 -2.4640 0.6350 1.1030 C.3 1 UNK 0.0221 6 C4 -1.1720 1.4570 1.1810 C.3 1 UNK 0.0723 7 O -3.8040 3.0030 1.3130 O.2 1 UNK -0.2720 8 C5 -4.0010 2.4150 0.2520 C.2 1 UNK 0.2562 9 N1 -4.8220 2.8810 -0.7470 N.am 1 UNK -0.0881 10 C6 0.8160 2.1590 0.0170 C.3 1 UNK 0.0896 11 H -4.1990 0.3800 -0.1760 H 1 UNK 0.0408 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 11 1 7 4 8 1 8 4 5 1 9 5 6 1 10 7 8 2 11 8 9 am @MOLECULE FDBF03941_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4430 1.4220 -0.0930 N.3 1 UNK -0.2766 2 C -1.2610 1.9630 -1.1870 C.3 1 UNK 0.0723 3 C1 -2.5570 1.1620 -1.3590 C.3 1 UNK 0.0265 4 C2 -3.3620 1.0850 -0.0570 C.3 1 UNK 0.0826 5 C3 -2.4640 0.6350 1.1030 C.3 1 UNK 0.0265 6 C4 -1.1720 1.4570 1.1810 C.3 1 UNK 0.0723 7 O -3.8040 3.0030 1.3130 O.2 1 UNK -0.2717 8 C5 -4.0010 2.4150 0.2520 C.2 1 UNK 0.2603 9 N1 -4.8220 2.8810 -0.7470 N.am 1 UNK -0.0878 10 C6 0.8160 2.1590 0.0170 C.3 1 UNK 0.0459 11 H 1.4050 2.1090 -0.9100 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 1 9 7 8 2 10 8 9 am 11 10 11 1 @MOLECULE FDBF03941_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4430 1.4220 -0.0930 N.3 1 UNK -0.2727 2 C -1.2610 1.9630 -1.1870 C.3 1 UNK 0.0723 3 C1 -2.5570 1.1620 -1.3590 C.3 1 UNK 0.0221 4 C2 -3.3620 1.0850 -0.0570 C.3 1 UNK 0.0561 5 C3 -2.4640 0.6350 1.1030 C.3 1 UNK 0.0221 6 C4 -1.1720 1.4570 1.1810 C.3 1 UNK 0.0723 7 O -3.8040 3.0030 1.3130 O.2 1 UNK -0.2720 8 C5 -4.0010 2.4150 0.2520 C.2 1 UNK 0.2562 9 N1 -4.8220 2.8810 -0.7470 N.am 1 UNK -0.0881 10 C6 0.8160 2.1590 0.0170 C.3 1 UNK 0.0721 11 C7 1.6360 2.0900 -1.2740 C.3 1 UNK 0.0188 12 H -4.1990 0.3800 -0.1760 H 1 UNK 0.0408 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 12 1 7 4 8 1 8 4 5 1 9 5 6 1 10 7 8 2 11 8 9 am 12 10 11 1 @MOLECULE FDBF03941_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6150 2.2180 -1.1460 O.2 1 UNK -0.2717 2 C 3.1660 1.8690 -0.1050 C.2 1 UNK 0.2603 3 N 3.7160 2.7390 0.8060 N.am 1 UNK -0.0878 4 C1 -0.8250 -0.7580 0.5960 C.3 1 UNK 0.0459 5 N1 0.6380 -0.7560 0.5910 N.3 1 UNK -0.2766 6 C2 1.1540 0.1820 1.5960 C.3 1 UNK 0.0723 7 C3 2.6870 0.1510 1.6480 C.3 1 UNK 0.0265 8 C4 3.3140 0.4170 0.2740 C.3 1 UNK 0.0826 9 C5 2.6780 -0.4860 -0.7890 C.3 1 UNK 0.0265 10 C6 1.1460 -0.4310 -0.7490 C.3 1 UNK 0.0723 11 H -1.2070 -1.4960 -0.1250 H 1 UNK 0.0495 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 4 11 1 5 4 5 1 6 5 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF03941_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6150 2.2180 -1.1460 O.2 1 UNK -0.2717 2 C 3.1660 1.8690 -0.1050 C.2 1 UNK 0.2603 3 N 3.7160 2.7390 0.8060 N.am 1 UNK -0.0878 4 C1 -1.3560 -1.7840 -0.4070 C.3 1 UNK -0.0090 5 C2 -0.8250 -0.7580 0.5960 C.3 1 UNK 0.0675 6 N1 0.6380 -0.7560 0.5910 N.3 1 UNK -0.2730 7 C3 1.1540 0.1820 1.5960 C.3 1 UNK 0.0726 8 C4 2.6870 0.1510 1.6480 C.3 1 UNK 0.0265 9 C5 3.3140 0.4170 0.2740 C.3 1 UNK 0.0826 10 C6 2.6780 -0.4860 -0.7890 C.3 1 UNK 0.0265 11 C7 1.1460 -0.4310 -0.7490 C.3 1 UNK 0.0726 12 H -2.4550 -1.8120 -0.4320 H 1 UNK 0.0327 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 4 12 1 5 4 5 1 6 5 6 1 7 6 11 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF03944_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4430 1.4220 -0.0930 N.3 1 UNK -0.2727 2 C -1.2610 1.9630 -1.1870 C.3 1 UNK 0.0723 3 C1 -2.5570 1.1620 -1.3590 C.3 1 UNK 0.0221 4 C2 -3.3620 1.0850 -0.0570 C.3 1 UNK 0.0561 5 C3 -2.4640 0.6350 1.1030 C.3 1 UNK 0.0221 6 C4 -1.1720 1.4570 1.1810 C.3 1 UNK 0.0723 7 O -3.8040 3.0030 1.3130 O.2 1 UNK -0.2720 8 C5 -4.0010 2.4150 0.2520 C.2 1 UNK 0.2562 9 N1 -4.8220 2.8810 -0.7470 N.am 1 UNK -0.0881 10 C6 1.9880 0.6730 -1.7280 C.3 1 UNK 0.0015 11 C7 0.8160 2.1590 0.0170 C.3 1 UNK 0.0721 12 C8 1.6360 2.0900 -1.2740 C.3 1 UNK 0.0173 13 H -4.1990 0.3800 -0.1760 H 1 UNK 0.0408 @BOND 1 1 2 1 2 1 11 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 13 1 7 4 8 1 8 4 5 1 9 5 6 1 10 7 8 2 11 8 9 am 12 10 12 1 13 11 12 1 @MOLECULE FDBF03944_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6150 2.2180 -1.1460 O.2 1 UNK -0.2717 2 C 3.1660 1.8690 -0.1050 C.2 1 UNK 0.2603 3 N 3.7160 2.7390 0.8060 N.am 1 UNK -0.0878 4 C1 -2.8860 -1.8240 -0.4420 C.3 1 UNK -0.0250 5 C2 -1.3560 -1.7840 -0.4070 C.3 1 UNK 0.0128 6 C3 -0.8250 -0.7580 0.5960 C.3 1 UNK 0.0718 7 N1 0.6380 -0.7560 0.5910 N.3 1 UNK -0.2727 8 C4 1.1540 0.1820 1.5960 C.3 1 UNK 0.0726 9 C5 2.6870 0.1510 1.6480 C.3 1 UNK 0.0265 10 C6 3.3140 0.4170 0.2740 C.3 1 UNK 0.0826 11 C7 2.6780 -0.4860 -0.7890 C.3 1 UNK 0.0265 12 C8 1.1460 -0.4310 -0.7490 C.3 1 UNK 0.0726 13 H -3.3400 -0.8790 -0.7770 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 4 13 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 12 1 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF03947_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5430 2.5210 0.2840 C.ar 1 UNK -0.0449 2 C1 -1.7130 2.8040 -0.4220 C.ar 1 UNK -0.0052 3 C2 -2.8200 1.9640 -0.3030 C.ar 1 UNK 0.0363 4 C3 -2.7530 0.8460 0.5220 C.ar 1 UNK 0.1389 5 C4 -1.5900 0.5580 1.2280 C.ar 1 UNK 0.0363 6 C5 -0.4820 1.3980 1.1090 C.ar 1 UNK -0.0052 7 C6 -3.9240 -1.0600 -0.2880 C.3 1 UNK 0.2253 8 C7 -3.9910 -0.4730 -1.6950 C.3 1 UNK 0.0554 9 C8 -2.7010 -1.9490 -0.0890 C.3 1 UNK 0.0554 10 O -5.4110 -2.9120 -0.6910 O.co2 1 UNK -0.2418 11 C9 -5.2080 -1.8000 0.0620 C.2 1 UNK 0.4000 12 O1 -5.9940 -1.4490 0.9330 O.co2 1 UNK -0.2418 13 O2 -3.8400 0.0230 0.6390 O.3 1 UNK -0.4718 14 H 0.3300 3.1830 0.1900 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 14 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 9 1 11 7 11 1 12 7 13 1 13 10 11 ar 14 11 12 ar @MOLECULE FDBF03947_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4940 1.6100 0.3860 O.3 1 UNK -0.4677 2 C -2.1080 -1.6650 -0.4700 C.ar 1 UNK -0.0421 3 C1 -2.3350 -0.4680 0.2080 C.ar 1 UNK 0.0286 4 C2 -3.2740 0.4420 -0.2770 C.ar 1 UNK 0.1386 5 C3 -3.9880 0.1530 -1.4400 C.ar 1 UNK 0.0369 6 C4 -3.7610 -1.0440 -2.1190 C.ar 1 UNK 0.0025 7 C5 -2.8220 -1.9540 -1.6340 C.ar 1 UNK -0.0081 8 C6 -2.6960 2.7310 0.0080 C.3 1 UNK 0.2677 9 C7 -2.3610 2.5970 -1.4770 C.3 1 UNK 0.0598 10 O1 -2.9640 5.1260 -0.1040 O.co2 1 UNK -0.2416 11 C8 -3.5600 3.9630 0.2640 C.2 1 UNK 0.4040 12 O2 -4.6830 3.9300 0.7540 O.co2 1 UNK -0.2416 13 H -1.3680 -2.3830 -0.0880 H 1 UNK 0.0631 @BOND 1 1 4 1 2 1 8 1 3 2 7 ar 4 2 13 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 8 11 1 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03947_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4940 1.6100 0.3860 O.3 1 UNK -0.4756 2 C -2.1080 -1.6650 -0.4700 C.ar 1 UNK 0.0031 3 C1 -2.3350 -0.4680 0.2080 C.ar 1 UNK 0.0369 4 C2 -3.2740 0.4420 -0.2770 C.ar 1 UNK 0.1385 5 C3 -3.9880 0.1530 -1.4400 C.ar 1 UNK 0.0369 6 C4 -3.7610 -1.0440 -2.1190 C.ar 1 UNK 0.0031 7 C5 -2.8220 -1.9540 -1.6340 C.ar 1 UNK 0.0002 8 C6 -2.6960 2.7310 0.0080 C.3 1 UNK 0.2078 9 C7 -2.3610 2.5970 -1.4770 C.3 1 UNK 0.0510 10 O1 -2.9640 5.1260 -0.1040 O.co2 1 UNK -0.2422 11 C8 -3.5600 3.9630 0.2640 C.2 1 UNK 0.3964 12 O2 -4.6830 3.9300 0.7540 O.co2 1 UNK -0.2422 13 H -1.8100 2.7490 0.6590 H 1 UNK 0.0860 @BOND 1 1 4 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 10 8 11 1 11 8 13 1 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03947_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9970 -0.0480 0.1710 O.3 1 UNK -0.4677 2 C 0.3160 -1.9640 0.0990 C.ar 1 UNK -0.0449 3 C1 0.7160 -1.2660 1.2380 C.ar 1 UNK -0.0052 4 C2 1.9530 -0.6220 1.2620 C.ar 1 UNK 0.0363 5 C3 2.7890 -0.6750 0.1470 C.ar 1 UNK 0.1391 6 C4 2.3890 -1.3740 -0.9920 C.ar 1 UNK 0.0363 7 C5 1.1520 -2.0180 -1.0160 C.ar 1 UNK -0.0052 8 C6 4.0320 1.3080 -0.2730 C.3 1 UNK 0.2677 9 C7 2.6860 1.9510 0.0550 C.3 1 UNK 0.0598 10 O1 5.2910 3.2990 0.2460 O.co2 1 UNK -0.2416 11 C8 5.1610 1.9740 0.5100 C.2 1 UNK 0.4040 12 O2 5.8910 1.3890 1.3020 O.co2 1 UNK -0.2416 13 H -0.6600 -2.4720 0.0790 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 5 1 3 2 7 ar 4 2 13 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 1 11 8 11 1 12 10 11 ar 13 11 12 ar @MOLECULE FDBF03948_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4940 1.6100 0.3860 O.3 1 UNK -0.3763 2 C -2.6960 2.7310 0.0080 C.3 1 UNK 0.1813 3 C1 -2.3610 2.5970 -1.4770 C.3 1 UNK 0.0410 4 O1 -2.9640 5.1260 -0.1040 O.co2 1 UNK -0.2431 5 C2 -3.5600 3.9630 0.2640 C.2 1 UNK 0.3882 6 O2 -4.6830 3.9300 0.7540 O.co2 1 UNK -0.2431 7 C3 -1.4570 2.7560 0.9180 C.3 1 UNK 0.0380 8 C4 -1.7740 2.7650 2.4090 C.3 1 UNK 0.0031 9 H -3.3170 0.6660 -0.1500 H 1 UNK 0.2109 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 2 5 1 5 2 7 1 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF03949_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.4010 1.7660 0.2170 S.2 1 UNK -0.0939 2 C 2.3910 0.3840 0.2180 C.ar 1 UNK -0.0003 3 C1 1.1080 0.7030 -0.1350 C.ar 1 UNK 0.0685 4 C2 0.9300 2.0790 -0.4110 C.ar 1 UNK -0.0002 5 C3 2.1060 2.7800 -0.2570 C.ar 1 UNK 0.0319 6 C4 -0.3500 2.7090 -0.8150 C.3 1 UNK 0.0329 7 O -1.3210 0.6290 -1.8670 O.2 1 UNK -0.2629 8 C5 -1.0230 -0.2350 -1.0470 C.2 1 UNK 0.3246 9 N 0.0880 -0.2540 -0.2080 N.am 1 UNK -0.1719 10 H 2.8300 -0.5880 0.4860 H 1 UNK 0.0713 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 3 9 1 7 4 6 1 8 4 5 ar 9 7 8 2 10 8 9 am @MOLECULE FDBF03949_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.4010 1.7660 0.2170 S.2 1 UNK -0.0849 2 C 2.3910 0.3840 0.2180 C.ar 1 UNK 0.0517 3 C1 1.1080 0.7030 -0.1350 C.ar 1 UNK 0.0761 4 C2 0.9300 2.0790 -0.4110 C.ar 1 UNK 0.0005 5 C3 2.1060 2.7800 -0.2570 C.ar 1 UNK 0.0325 6 C4 -0.3500 2.7090 -0.8150 C.3 1 UNK 0.0329 7 O -1.3210 0.6290 -1.8670 O.2 1 UNK -0.2774 8 C5 -1.0230 -0.2350 -1.0470 C.2 1 UNK 0.2237 9 N 0.0880 -0.2540 -0.2080 N.am 1 UNK -0.1823 10 H -1.6570 -1.1190 -0.8860 H 1 UNK 0.1273 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 6 1 7 4 5 ar 8 7 8 2 9 8 10 1 10 8 9 am @MOLECULE FDBF03950_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.4010 1.7660 0.2170 S.2 1 UNK -0.0810 2 C 2.3910 0.3840 0.2180 C.ar 1 UNK 0.0971 3 C1 1.1080 0.7030 -0.1350 C.ar 1 UNK -0.0362 4 C2 0.9300 2.0790 -0.4110 C.ar 1 UNK -0.0224 5 C3 2.1060 2.7800 -0.2570 C.ar 1 UNK 0.0308 6 C4 -0.3500 2.7090 -0.8150 C.3 1 UNK 0.0310 7 O 2.0420 -1.9040 0.5280 O.3 1 UNK -0.4410 8 C5 2.9620 -0.8790 0.5660 C.2 1 UNK 0.3468 9 O1 4.1600 -1.0720 0.8770 O.2 1 UNK -0.2443 10 C6 2.4950 -3.2210 0.8590 C.3 1 UNK 0.2560 11 H 0.3070 -0.0490 -0.1920 H 1 UNK 0.0634 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 3 11 1 7 4 6 1 8 4 5 ar 9 7 8 1 10 7 10 1 11 8 9 2 @MOLECULE FDBF03951_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9040 -1.4630 -0.8240 C.3 1 UNK 0.0565 2 C1 -2.0780 -2.2730 -2.1030 C.3 1 UNK 0.0050 3 S 3.4010 1.7660 0.2170 S.2 1 UNK -0.0849 4 C2 2.3910 0.3840 0.2180 C.ar 1 UNK 0.0517 5 C3 1.1080 0.7030 -0.1350 C.ar 1 UNK 0.0763 6 C4 0.9300 2.0790 -0.4110 C.ar 1 UNK 0.0005 7 C5 2.1060 2.7800 -0.2570 C.ar 1 UNK 0.0325 8 C6 -0.3500 2.7090 -0.8150 C.3 1 UNK 0.0329 9 O -1.3210 0.6290 -1.8670 O.2 1 UNK -0.2733 10 C7 -1.0230 -0.2350 -1.0470 C.2 1 UNK 0.2411 11 N 0.0880 -0.2540 -0.2080 N.am 1 UNK -0.1793 12 H -2.8820 -1.0920 -0.4840 H 1 UNK 0.0408 @BOND 1 1 2 1 2 1 10 1 3 1 12 1 4 3 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 11 1 9 6 8 1 10 6 7 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF03951_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9040 -1.4630 -0.8240 C.3 1 UNK 0.0872 2 C1 -2.0780 -2.2730 -2.1030 C.3 1 UNK 0.0101 3 S 3.4010 1.7660 0.2170 S.2 1 UNK -0.0939 4 C2 2.3910 0.3840 0.2180 C.ar 1 UNK -0.0003 5 C3 1.1080 0.7030 -0.1350 C.ar 1 UNK 0.0680 6 C4 0.9300 2.0790 -0.4110 C.ar 1 UNK -0.0002 7 C5 2.1060 2.7800 -0.2570 C.ar 1 UNK 0.0319 8 C6 -0.3500 2.7090 -0.8150 C.3 1 UNK 0.0329 9 O -1.3210 0.6290 -1.8670 O.2 1 UNK -0.2730 10 C7 -1.0230 -0.2350 -1.0470 C.2 1 UNK 0.2455 11 N 0.0880 -0.2540 -0.2080 N.am 1 UNK -0.1796 12 H 2.8300 -0.5880 0.4860 H 1 UNK 0.0713 @BOND 1 1 2 1 2 1 10 1 3 3 7 ar 4 3 4 ar 5 4 5 ar 6 4 12 1 7 5 6 ar 8 5 11 1 9 6 8 1 10 6 7 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF03952_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2020 -0.0170 0.3740 C.3 1 UNK 0.0002 2 S 4.3870 2.3380 0.6290 S.3 1 UNK -0.0507 3 C1 0.1710 0.5610 0.4360 C.ar 1 UNK -0.0264 4 C2 0.5610 1.5340 -0.4840 C.ar 1 UNK -0.0041 5 C3 1.8450 2.0750 -0.4260 C.ar 1 UNK 0.0066 6 C4 2.7400 1.6440 0.5540 C.ar 1 UNK 0.0357 7 C5 2.3500 0.6710 1.4750 C.ar 1 UNK 0.0066 8 C6 1.0650 0.1300 1.4160 C.ar 1 UNK -0.0041 9 H -1.8170 0.2820 1.2360 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 9 1 3 2 6 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF03952_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2020 -0.0170 0.3740 C.3 1 UNK 0.0310 2 S 4.3870 2.3380 0.6290 S.3 1 UNK -0.1414 3 C1 0.1710 0.5610 0.4360 C.ar 1 UNK -0.0218 4 C2 0.5610 1.5340 -0.4840 C.ar 1 UNK -0.0038 5 C3 1.8450 2.0750 -0.4260 C.ar 1 UNK 0.0056 6 C4 2.7400 1.6440 0.5540 C.ar 1 UNK 0.0215 7 C5 2.3500 0.6710 1.4750 C.ar 1 UNK 0.0056 8 C6 1.0650 0.1300 1.4160 C.ar 1 UNK -0.0038 9 H 4.7820 2.0680 -0.3610 H 1 UNK 0.1071 @BOND 1 1 3 1 2 2 9 1 3 2 6 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF03953_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7640 0.5250 0.8630 C.3 1 UNK -0.0618 2 N 3.9660 0.0780 0.0440 N.4 1 UNK 0.3863 3 C1 4.0110 0.8630 -1.2600 C.3 1 UNK -0.0959 4 C2 5.2420 0.3340 0.8340 C.3 1 UNK -0.0959 5 C3 3.8480 -1.4080 -0.2630 C.3 1 UNK -0.0959 6 S 0.0150 0.8870 0.9920 S.3 1 UNK -0.1702 7 C4 1.4840 0.3550 0.0610 C.3 1 UNK 0.0313 8 H -0.8290 0.7140 0.3090 H 1 UNK 0.1022 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 5 1 5 2 4 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF03953_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3080 -1.0840 0.0330 S.3 1 UNK -0.1665 2 C -2.8080 -0.5390 0.0030 C.3 1 UNK 0.1075 3 N -1.5450 0.1870 -0.0110 N.3 1 UNK -0.2156 4 C1 -0.4160 -0.7330 -0.0020 C.3 1 UNK 0.1001 5 C2 0.8900 0.0520 0.0220 C.3 1 UNK 0.0722 6 H 3.1940 -0.4320 0.0500 H 1 UNK 0.1023 @BOND 1 1 5 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF03953_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3080 -1.0840 0.0330 S.3 1 UNK -0.0806 2 C -2.8080 -0.5390 0.0030 C.3 1 UNK 0.0630 3 N -1.5450 0.1870 -0.0110 N.3 1 UNK -0.2216 4 C1 -0.4160 -0.7330 -0.0020 C.3 1 UNK 0.1008 5 C2 0.8900 0.0520 0.0220 C.3 1 UNK 0.0874 6 H -3.6740 0.1390 -0.0110 H 1 UNK 0.0510 @BOND 1 1 5 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF03953_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.3150 1.7300 -0.4920 N.3 1 UNK -0.2696 2 C -5.7340 3.0870 -0.8430 C.3 1 UNK 0.0897 3 C1 -5.2600 0.8890 -1.6890 C.3 1 UNK 0.0897 4 S -2.2330 0.4840 1.8180 S.3 1 UNK -0.1665 5 C2 -3.8310 0.4710 0.9820 C.3 1 UNK 0.0707 6 C3 -4.0190 1.7520 0.1790 C.3 1 UNK 0.0836 7 H -1.6180 0.1850 0.9560 H 1 UNK 0.1023 @BOND 1 1 3 1 2 1 2 1 3 1 6 1 4 4 7 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF03954_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2020 -0.0170 0.3740 C.3 1 UNK 0.0002 2 S 4.3870 2.3380 0.6290 S.3 1 UNK -0.1127 3 C1 0.1710 0.5610 0.4360 C.ar 1 UNK -0.0264 4 C2 0.5610 1.5340 -0.4840 C.ar 1 UNK -0.0041 5 C3 1.8450 2.0750 -0.4260 C.ar 1 UNK 0.0058 6 C4 2.7400 1.6440 0.5540 C.ar 1 UNK 0.0252 7 C5 2.3500 0.6710 1.4750 C.ar 1 UNK 0.0058 8 C6 1.0650 0.1300 1.4160 C.ar 1 UNK -0.0041 9 C7 5.0400 1.8920 -1.0070 C.3 1 UNK 0.0742 10 H -1.8170 0.2820 1.2360 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 10 1 3 2 9 1 4 2 6 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF03954_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2020 -0.0170 0.3740 C.3 1 UNK 0.0310 2 S 4.3870 2.3380 0.6290 S.3 1 UNK -0.1183 3 C1 0.1710 0.5610 0.4360 C.ar 1 UNK -0.0218 4 C2 0.5610 1.5340 -0.4840 C.ar 1 UNK -0.0038 5 C3 1.8450 2.0750 -0.4260 C.ar 1 UNK 0.0058 6 C4 2.7400 1.6440 0.5540 C.ar 1 UNK 0.0249 7 C5 2.3500 0.6710 1.4750 C.ar 1 UNK 0.0058 8 C6 1.0650 0.1300 1.4160 C.ar 1 UNK -0.0038 9 C7 5.0400 1.8920 -1.0070 C.3 1 UNK 0.0363 10 H 5.0590 0.8060 -1.1800 H 1 UNK 0.0438 @BOND 1 1 3 1 2 2 9 1 3 2 6 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF03955_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.3150 1.7300 -0.4920 N.3 1 UNK -0.2695 2 C -5.7340 3.0870 -0.8430 C.3 1 UNK 0.0897 3 C1 -5.2600 0.8890 -1.6890 C.3 1 UNK 0.0897 4 C2 -1.2020 -0.0170 0.3740 C.3 1 UNK 0.0317 5 S -2.2330 0.4840 1.8180 S.3 1 UNK -0.1434 6 C3 -3.8310 0.4710 0.9820 C.3 1 UNK 0.0745 7 C4 -4.0190 1.7520 0.1790 C.3 1 UNK 0.0839 8 H -0.1900 0.4100 0.4200 H 1 UNK 0.0434 @BOND 1 1 3 1 2 1 2 1 3 1 7 1 4 4 8 1 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF03956_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Br 3.4870 3.4500 0.3090 Br 1 UNK -0.0476 2 C 3.1590 1.5930 0.0870 C.ar 1 UNK 0.0509 3 C1 1.8370 1.1490 0.1040 C.ar 1 UNK 0.0027 4 C2 1.5820 -0.1980 -0.0560 C.ar 1 UNK -0.0104 5 C3 2.5940 -1.1200 -0.2330 C.ar 1 UNK 0.1323 6 C4 3.9160 -0.6760 -0.2510 C.ar 1 UNK 0.0548 7 C5 4.1990 0.6810 -0.0910 C.ar 1 UNK 0.0982 8 N 5.5490 1.0960 -0.1130 N.pl3 1 UNK -0.1274 9 O 2.3390 -2.4490 -0.3920 O.3 1 UNK -0.4720 10 C6 2.2880 -3.2440 0.7900 C.3 1 UNK 0.2524 11 H 0.5340 -0.5330 -0.0410 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 11 1 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 1 11 9 10 1 @MOLECULE FDBF03957_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0980 -0.2210 0.8830 C.3 1 UNK 0.0899 2 O -0.1520 -1.6520 -0.6700 O.2 1 UNK -0.2684 3 C1 0.1670 -0.6500 -0.0350 C.2 1 UNK 0.2645 4 N -0.7040 0.1040 0.7420 N.am 1 UNK -0.2063 5 Br 3.4870 3.4500 0.3090 Br 1 UNK -0.0476 6 C2 3.1590 1.5930 0.0870 C.ar 1 UNK 0.0514 7 C3 1.8370 1.1490 0.1040 C.ar 1 UNK 0.0126 8 C4 1.5820 -0.1980 -0.0560 C.ar 1 UNK 0.0556 9 C5 2.5940 -1.1200 -0.2330 C.ar 1 UNK 0.0060 10 C6 3.9160 -0.6760 -0.2510 C.ar 1 UNK 0.0187 11 C7 4.1990 0.6810 -0.0910 C.ar 1 UNK 0.0953 12 N1 5.5490 1.0960 -0.1130 N.pl3 1 UNK -0.1275 13 H -2.7020 0.2740 0.1090 H 1 UNK 0.0558 @BOND 1 1 13 1 2 1 4 1 3 2 3 2 4 3 8 1 5 3 4 am 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 @MOLECULE FDBF03957_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0980 -0.2210 0.8830 C.3 1 UNK 0.1388 2 O -0.1520 -1.6520 -0.6700 O.2 1 UNK -0.2684 3 C1 0.1670 -0.6500 -0.0350 C.2 1 UNK 0.2643 4 N -0.7040 0.1040 0.7420 N.am 1 UNK -0.1998 5 Br 3.4870 3.4500 0.3090 Br 1 UNK -0.0476 6 C2 3.1590 1.5930 0.0870 C.ar 1 UNK 0.0514 7 C3 1.8370 1.1490 0.1040 C.ar 1 UNK 0.0120 8 C4 1.5820 -0.1980 -0.0560 C.ar 1 UNK 0.0479 9 C5 2.5940 -1.1200 -0.2330 C.ar 1 UNK -0.0393 10 C6 3.9160 -0.6760 -0.2510 C.ar 1 UNK 0.0104 11 C7 4.1990 0.6810 -0.0910 C.ar 1 UNK 0.0947 12 N1 5.5490 1.0960 -0.1130 N.pl3 1 UNK -0.1276 13 H 2.3880 -2.1930 -0.3620 H 1 UNK 0.0632 @BOND 1 1 4 1 2 2 3 2 3 3 8 1 4 3 4 am 5 5 6 1 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 13 1 11 9 10 ar 12 10 11 ar 13 11 12 1 @MOLECULE FDBF03958_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0980 -0.2210 0.8830 C.3 1 UNK 0.1110 2 C1 -2.9340 0.4640 -0.1880 C.3 1 UNK -0.0029 3 O -0.1520 -1.6520 -0.6700 O.2 1 UNK -0.2684 4 C2 0.1670 -0.6500 -0.0350 C.2 1 UNK 0.2648 5 N -0.7040 0.1040 0.7420 N.am 1 UNK -0.2020 6 Br 3.4870 3.4500 0.3090 Br 1 UNK -0.0476 7 C3 3.1590 1.5930 0.0870 C.ar 1 UNK 0.0514 8 C4 1.8370 1.1490 0.1040 C.ar 1 UNK 0.0126 9 C5 1.5820 -0.1980 -0.0560 C.ar 1 UNK 0.0556 10 C6 2.5940 -1.1200 -0.2330 C.ar 1 UNK 0.0060 11 C7 3.9160 -0.6760 -0.2510 C.ar 1 UNK 0.0187 12 C8 4.1990 0.6810 -0.0910 C.ar 1 UNK 0.0953 13 N1 5.5490 1.0960 -0.1130 N.pl3 1 UNK -0.1275 14 H -3.9940 0.1890 -0.0800 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 5 1 3 2 14 1 4 3 4 2 5 4 9 1 6 4 5 am 7 6 7 1 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 1 @MOLECULE FDBF03958_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0980 -0.2210 0.8830 C.3 1 UNK 0.1155 2 C1 -2.9340 0.4640 -0.1880 C.3 1 UNK 0.0253 3 O -0.1520 -1.6520 -0.6700 O.2 1 UNK -0.2684 4 C2 0.1670 -0.6500 -0.0350 C.2 1 UNK 0.2642 5 N -0.7040 0.1040 0.7420 N.am 1 UNK -0.2017 6 Br 3.4870 3.4500 0.3090 Br 1 UNK -0.0476 7 C3 3.1590 1.5930 0.0870 C.ar 1 UNK 0.0514 8 C4 1.8370 1.1490 0.1040 C.ar 1 UNK 0.0120 9 C5 1.5820 -0.1980 -0.0560 C.ar 1 UNK 0.0479 10 C6 2.5940 -1.1200 -0.2330 C.ar 1 UNK -0.0393 11 C7 3.9160 -0.6760 -0.2510 C.ar 1 UNK 0.0104 12 C8 4.1990 0.6810 -0.0910 C.ar 1 UNK 0.0947 13 N1 5.5490 1.0960 -0.1130 N.pl3 1 UNK -0.1276 14 H 2.3880 -2.1930 -0.3620 H 1 UNK 0.0632 @BOND 1 1 2 1 2 1 5 1 3 3 4 2 4 4 9 1 5 4 5 am 6 6 7 1 7 7 12 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 14 1 12 10 11 ar 13 11 12 ar 14 12 13 1 @MOLECULE FDBF03959_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Br 3.4870 3.4500 0.3090 Br 1 UNK -0.0476 2 C 3.1590 1.5930 0.0870 C.ar 1 UNK 0.0512 3 C1 1.8370 1.1490 0.1040 C.ar 1 UNK 0.0074 4 C2 1.5820 -0.1980 -0.0560 C.ar 1 UNK -0.0077 5 C3 2.5940 -1.1200 -0.2330 C.ar 1 UNK -0.0437 6 C4 3.9160 -0.6760 -0.2510 C.ar 1 UNK 0.0102 7 C5 4.1990 0.6810 -0.0910 C.ar 1 UNK 0.0946 8 N 5.5490 1.0960 -0.1130 N.pl3 1 UNK -0.1276 9 H 2.3880 -2.1930 -0.3620 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF03959_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Br 3.4870 3.4500 0.3090 Br 1 UNK -0.0476 2 C 3.1590 1.5930 0.0870 C.ar 1 UNK 0.0507 3 C1 1.8370 1.1490 0.1040 C.ar 1 UNK -0.0003 4 C2 1.5820 -0.1980 -0.0560 C.ar 1 UNK -0.0445 5 C3 2.5940 -1.1200 -0.2330 C.ar 1 UNK -0.0069 6 C4 3.9160 -0.6760 -0.2510 C.ar 1 UNK 0.0179 7 C5 4.1990 0.6810 -0.0910 C.ar 1 UNK 0.0952 8 N 5.5490 1.0960 -0.1130 N.pl3 1 UNK -0.1275 9 H 0.5340 -0.5330 -0.0410 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF03960_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 Br -3.6030 -3.0140 0.1380 Br 1 UNK -0.0476 2 C -3.0080 -1.2100 0.1380 C.ar 1 UNK 0.0514 3 C1 -1.6590 -0.8810 0.2720 C.ar 1 UNK 0.0910 4 N -0.6780 -1.8920 0.4130 N.pl3 1 UNK -0.1279 5 C2 -1.2750 0.4540 0.2660 C.ar 1 UNK -0.0087 6 C3 -2.2180 1.4650 0.1300 C.ar 1 UNK 0.0035 7 C4 -3.5670 1.1350 -0.0040 C.ar 1 UNK 0.0348 8 Br1 -4.8600 2.5020 -0.1900 Br 1 UNK -0.0490 9 C5 -3.9620 -0.2020 0.0010 C.ar 1 UNK 0.0147 10 C6 0.1730 0.8430 0.4090 C.3 1 UNK 0.0016 11 H 0.8270 0.2270 -0.2260 H 1 UNK 0.0362 @BOND 1 1 2 1 2 2 9 ar 3 2 3 ar 4 3 5 ar 5 3 4 1 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 1 10 7 9 ar 11 10 11 1 @MOLECULE FDBF03961_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2270 -1.2290 0.0310 N.3 1 UNK -0.2240 2 C -3.0490 -0.0770 0.3970 C.3 1 UNK 0.0724 3 C1 -2.9240 1.0120 -0.6740 C.3 1 UNK 0.0174 4 C2 -3.8300 2.2030 -0.3640 C.3 1 UNK 0.0014 5 C3 -5.2820 1.7720 -0.1740 C.3 1 UNK 0.0001 6 C4 -5.4110 0.6790 0.8840 C.3 1 UNK 0.0014 7 C5 -4.5070 -0.5130 0.5750 C.3 1 UNK 0.0174 8 C6 -0.8290 -0.8470 -0.0940 C.3 1 UNK 0.0629 9 H -0.1850 -1.7040 -0.3390 H 1 UNK 0.0510 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF03961_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0430 0.0240 -0.4350 N.3 1 UNK -0.2767 2 C 0.6390 0.1280 -1.8370 C.3 1 UNK 0.0893 3 C1 2.4380 0.4260 -0.2730 C.3 1 UNK 0.0572 4 C2 2.8460 0.3110 1.2000 C.3 1 UNK 0.0159 5 C3 4.3220 0.6500 1.3970 C.3 1 UNK 0.0014 6 C4 5.2200 -0.2010 0.5030 C.3 1 UNK 0.0001 7 C5 4.8120 -0.0990 -0.9640 C.3 1 UNK 0.0014 8 C6 3.3370 -0.4390 -1.1640 C.3 1 UNK 0.0159 9 C7 0.1730 0.8430 0.4090 C.3 1 UNK 0.0459 10 H -0.8850 0.5590 0.3050 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF03961_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0430 0.0240 -0.4350 N.3 1 UNK -0.2974 2 C 0.6390 0.1280 -1.8370 C.3 1 UNK 0.0858 3 C1 2.4380 0.4260 -0.2730 C.3 1 UNK 0.0540 4 C2 2.8460 0.3110 1.2000 C.3 1 UNK 0.0157 5 C3 4.3220 0.6500 1.3970 C.3 1 UNK 0.0014 6 C4 5.2200 -0.2010 0.5030 C.3 1 UNK 0.0001 7 C5 4.8120 -0.0990 -0.9640 C.3 1 UNK 0.0014 8 C6 3.3370 -0.4390 -1.1640 C.3 1 UNK 0.0157 9 H 0.3890 0.6390 0.2000 H 1 UNK 0.1232 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF03963_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Br -3.6030 -3.0140 0.1380 Br 1 UNK -0.0476 2 C -3.0080 -1.2100 0.1380 C.ar 1 UNK 0.0512 3 C1 -1.6590 -0.8810 0.2720 C.ar 1 UNK 0.0875 4 N -0.6780 -1.8920 0.4130 N.pl3 1 UNK -0.1282 5 C2 -1.2750 0.4540 0.2660 C.ar 1 UNK -0.0273 6 C3 -2.2180 1.4650 0.1300 C.ar 1 UNK -0.0003 7 C4 -3.5670 1.1350 -0.0040 C.ar 1 UNK 0.0345 8 Br1 -4.8600 2.5020 -0.1900 Br 1 UNK -0.0490 9 C5 -3.9620 -0.2020 0.0010 C.ar 1 UNK 0.0147 10 H -0.2170 0.7380 0.3710 H 1 UNK 0.0644 @BOND 1 1 2 1 2 2 9 ar 3 2 3 ar 4 3 5 ar 5 3 4 1 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 1 10 7 9 ar @MOLECULE FDBF03964_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3840 0.5570 0.6110 C.ar 1 UNK -0.0262 2 C1 2.0620 -0.1110 1.6310 C.ar 1 UNK -0.0014 3 C2 3.3400 -0.6220 1.4000 C.ar 1 UNK 0.0373 4 C3 3.9390 -0.4640 0.1510 C.ar 1 UNK 0.1484 5 C4 3.2610 0.2040 -0.8690 C.ar 1 UNK 0.0373 6 C5 1.9830 0.7150 -0.6380 C.ar 1 UNK -0.0014 7 O 5.1850 -0.9630 -0.0730 O.3 1 UNK -0.4241 8 C6 5.1970 -2.2830 -0.5540 C.2 1 UNK 0.3220 9 O1 4.2100 -2.9740 -0.7700 O.2 1 UNK -0.2497 10 C7 6.6090 -2.7400 -0.7680 C.3 1 UNK 0.1216 11 C8 0.0190 1.1040 0.8570 C.3 1 UNK 0.0002 12 H -0.8060 0.3840 0.7550 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 10 8 9 2 11 8 10 1 12 11 12 1 @MOLECULE FDBF03964_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1410 0.0920 0.7140 C.ar 1 UNK -0.0262 2 C1 -2.2140 0.2200 1.5530 C.ar 1 UNK -0.0014 3 C2 -3.2600 -0.6940 1.4230 C.ar 1 UNK 0.0373 4 C3 -3.1910 -1.7000 0.4600 C.ar 1 UNK 0.1484 5 C4 -2.0770 -1.7930 -0.3740 C.ar 1 UNK 0.0373 6 C5 -1.0310 -0.8790 -0.2440 C.ar 1 UNK -0.0014 7 O -4.2130 -2.5910 0.3340 O.3 1 UNK -0.4241 8 C6 -5.2130 -2.1930 -0.5680 C.2 1 UNK 0.3220 9 O1 -5.2240 -1.1520 -1.2110 O.2 1 UNK -0.2497 10 C7 -6.2880 -3.2370 -0.6360 C.3 1 UNK 0.1216 11 C8 0.0190 1.1040 0.8570 C.3 1 UNK 0.0002 12 H -0.2020 2.0670 0.3730 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 10 8 9 2 11 8 10 1 12 11 12 1 @MOLECULE FDBF03966_H_10 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4820 3.7470 -0.0890 C.3 1 UNK 0.0578 2 C1 4.1950 3.6750 1.4230 C.3 1 UNK 0.0051 3 O 2.7650 2.9800 -1.5120 O.2 1 UNK -0.2720 4 C2 3.7000 2.6750 -0.7880 C.2 1 UNK 0.2563 5 N 4.1030 1.4100 -0.5650 N.am 1 UNK -0.0881 6 H 5.5530 3.5660 -0.2620 H 1 UNK 0.0409 @BOND 1 1 4 1 2 1 6 1 3 1 2 1 4 3 4 2 5 4 5 am @MOLECULE FDBF03966_H_11 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5350 -0.4790 0.2560 C.3 1 UNK -0.0167 2 C1 -0.8580 -0.0660 -0.3670 C.3 1 UNK 0.0840 3 O -0.1970 0.6450 -2.6370 O.2 1 UNK -0.2717 4 C2 -0.6400 -0.2410 -1.9070 C.2 1 UNK 0.2604 5 N -0.9060 -1.5080 -2.3910 N.am 1 UNK -0.0878 6 H 1.3970 0.1000 -0.1070 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 6 1 3 2 4 1 4 3 4 2 5 4 5 am @MOLECULE FDBF03966_H_12 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4260 -4.6890 -0.0700 C.3 1 UNK -0.0167 2 C1 2.6530 -3.9840 -0.6440 C.3 1 UNK 0.0840 3 O 3.9810 -2.9180 1.0590 O.2 1 UNK -0.2717 4 C2 3.1380 -2.7980 0.1760 C.2 1 UNK 0.2604 5 N 2.5180 -1.6250 -0.2470 N.am 1 UNK -0.0878 6 H 0.5020 -4.0940 -0.0070 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 6 1 3 2 4 1 4 3 4 2 5 4 5 am @MOLECULE FDBF03966_H_13 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.4830 -3.4900 -0.8600 C.3 1 UNK 0.0534 2 C1 13.6180 -4.0930 -1.9850 C.3 1 UNK 0.0049 3 C2 15.8980 -3.2370 -1.4130 C.3 1 UNK 0.0049 4 O 13.9820 -5.4930 0.3160 O.2 1 UNK -0.2720 5 C3 14.5710 -4.4240 0.3190 C.2 1 UNK 0.2562 6 N 15.3200 -4.0200 1.3610 N.am 1 UNK -0.0881 7 H 14.0490 -2.5300 -0.5410 H 1 UNK 0.0407 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 5 1 5 4 5 2 6 5 6 am @MOLECULE FDBF03966_H_14 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.8740 -2.1440 -0.4130 C.3 1 UNK -0.0176 2 C1 14.4830 -3.4900 -0.8600 C.3 1 UNK 0.0682 3 C2 13.6180 -4.0930 -1.9850 C.3 1 UNK 0.0089 4 C3 15.8980 -3.2370 -1.4130 C.3 1 UNK 0.0089 5 O 13.9820 -5.4930 0.3160 O.2 1 UNK -0.2717 6 C4 14.5710 -4.4240 0.3190 C.2 1 UNK 0.2595 7 N 15.3200 -4.0200 1.3610 N.am 1 UNK -0.0878 8 H 12.9540 -2.3220 0.1630 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 4 1 5 2 6 1 6 5 6 2 7 6 7 am @MOLECULE FDBF03966_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5370 -6.3040 1.4230 C.3 1 UNK -0.0167 2 C1 -0.5170 -5.5060 2.2130 C.3 1 UNK 0.0840 3 C2 -1.5240 -4.9170 1.2680 C.2 1 UNK 0.2604 4 N -2.2470 -5.7790 0.5310 N.am 1 UNK -0.0878 5 O -1.6590 -3.7070 1.1970 O.2 1 UNK -0.2717 6 H 1.5190 -5.8160 1.5110 H 1 UNK 0.0317 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 am 5 3 5 2 @MOLECULE FDBF03966_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2339 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2380 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2736 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0866 5 C2 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0101 6 H 16.5200 -10.7970 -1.5300 H 1 UNK 0.1728 @BOND 1 1 6 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 5 1 @MOLECULE FDBF03966_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2563 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2720 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.0881 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0578 5 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0051 6 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0409 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 4 6 1 5 4 5 1 @MOLECULE FDBF03966_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9810 1.5230 0.0040 C.3 1 UNK 0.0578 2 C1 8.7870 0.8180 1.1090 C.3 1 UNK 0.0051 3 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2720 4 C2 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2563 5 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.0881 6 H 7.3960 2.3560 0.4220 H 1 UNK 0.0409 @BOND 1 1 4 1 2 1 6 1 3 1 2 1 4 3 4 2 5 4 5 am @MOLECULE FDBF03966_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK -0.0172 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0757 3 C2 8.7870 0.8180 1.1090 C.3 1 UNK 0.0093 4 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2717 5 C3 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2599 6 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.0878 7 H 7.8100 3.5430 0.8320 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 7 1 3 2 5 1 4 2 3 1 5 4 5 2 6 5 6 am @MOLECULE FDBF03966_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0093 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0757 3 C2 8.7870 0.8180 1.1090 C.3 1 UNK -0.0172 4 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2717 5 C3 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2599 6 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.0878 7 H 9.8330 0.7410 0.7760 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 5 1 3 2 3 1 4 3 7 1 5 4 5 2 6 5 6 am @MOLECULE FDBF03966_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0096 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0780 3 C2 8.7870 0.8180 1.1090 C.3 1 UNK 0.0096 4 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2736 5 C3 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2375 6 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2339 7 H 5.4430 -0.7560 -0.3990 H 1 UNK 0.1728 @BOND 1 1 2 1 2 2 5 1 3 2 3 1 4 4 5 2 5 5 6 am 6 6 7 1 @MOLECULE FDBF03966_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4650 1.4870 0.0140 O.2 1 UNK -0.2736 2 C -3.3760 0.2650 0.0790 C.2 1 UNK 0.2375 3 N -2.2070 -0.4910 0.0970 N.am 1 UNK -0.2339 4 C1 -4.6200 -0.6270 0.1430 C.3 1 UNK 0.0780 5 C2 -5.7670 0.0760 0.8670 C.3 1 UNK 0.0096 6 C3 -5.0490 -1.0320 -1.2660 C.3 1 UNK 0.0096 7 H -1.1710 -0.1250 0.0620 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 7 1 5 4 6 1 6 4 5 1 @MOLECULE FDBF03966_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2736 2 C 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2380 3 N 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2339 4 C1 4.4920 -0.9950 -1.4380 C.3 1 UNK 0.0866 5 C2 5.2530 -2.1040 -2.1470 C.3 1 UNK 0.0101 6 H 1.3450 -0.6260 0.1100 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 6 1 5 4 5 1 @MOLECULE FDBF03967_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.9610 4.8550 -0.0760 C.2 1 UNK 0.3198 2 O 16.8240 5.0480 0.8130 O.2 1 UNK -0.2633 3 N 14.7920 5.3720 -0.0800 N.am 1 UNK -0.2038 4 C1 14.8800 8.6230 1.9710 C.3 1 UNK 0.0014 5 C2 15.4890 7.4560 1.1690 C.3 1 UNK 0.0160 6 C3 16.0620 7.9470 -0.1740 C.3 1 UNK 0.0014 7 C4 14.5340 6.2380 1.0570 C.3 1 UNK 0.0740 8 H 13.4760 6.5380 1.0430 H 1 UNK 0.0544 @BOND 1 1 3 am 2 1 2 2 3 3 7 1 4 4 5 1 5 5 6 1 6 5 7 1 7 7 8 1 @MOLECULE FDBF03967_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0741 2 C1 14.8800 -7.8930 0.5510 C.3 1 UNK 0.0015 3 N 12.9220 -9.6110 -0.5220 N.am 1 UNK -0.2038 4 C2 11.7800 -9.0100 -0.1360 C.2 1 UNK 0.3198 5 O 11.4090 -8.9500 1.0260 O.2 1 UNK -0.2633 6 C3 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0174 7 H 14.6080 -10.7480 0.0020 H 1 UNK 0.0544 @BOND 1 1 3 1 2 1 7 1 3 1 6 1 4 2 6 1 5 3 4 am 6 4 5 2 @MOLECULE FDBF03967_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5720 -1.0040 -1.2600 O.2 1 UNK -0.2778 2 C 2.7680 -0.1830 -0.3680 C.2 1 UNK 0.2195 3 N 3.9990 0.1570 0.1660 N.am 1 UNK -0.2088 4 C1 5.2420 -0.4320 -0.2750 C.3 1 UNK 0.1148 5 C2 5.5640 -1.7000 0.5290 C.3 1 UNK 0.0234 6 C3 6.8280 -2.3980 0.0450 C.3 1 UNK 0.0019 7 H 1.9410 0.3610 0.1120 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 7 1 3 2 3 am 4 3 4 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF03967_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2778 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2195 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2088 4 C1 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1147 5 C2 2.9500 -1.8660 -0.1600 C.3 1 UNK 0.0201 6 C3 4.3920 -2.0080 0.3650 C.3 1 UNK 0.0018 7 C4 2.9800 -1.9410 -1.6990 C.3 1 UNK 0.0018 8 C5 2.1270 -3.0690 0.3510 C.3 1 UNK 0.0018 9 H -1.0400 0.2380 0.1450 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 8 1 8 5 6 1 @MOLECULE FDBF03967_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2633 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.3198 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2038 4 C1 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0740 5 C2 2.9500 -1.8660 -0.1600 C.3 1 UNK 0.0148 6 C3 4.3920 -2.0080 0.3650 C.3 1 UNK 0.0014 7 C4 2.9800 -1.9410 -1.6990 C.3 1 UNK 0.0014 8 C5 2.1270 -3.0690 0.3510 C.3 1 UNK 0.0014 9 H 2.7800 0.3710 -0.0440 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 4 5 1 5 4 9 1 6 5 7 1 7 5 8 1 8 5 6 1 @MOLECULE FDBF03967_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0040 -5.4430 1.2160 C.3 1 UNK -0.0246 2 C1 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0189 3 C2 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1153 4 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.1978 5 C3 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.3201 6 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2633 7 H 3.4150 -5.0960 0.3550 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 am 6 5 6 2 @MOLECULE FDBF03967_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.0370 2.2580 1.3910 O.2 1 UNK -0.2633 2 C 5.5750 1.8940 0.3210 C.2 1 UNK 0.3201 3 N 6.2900 1.8070 -0.8200 N.am 1 UNK -0.1978 4 C1 7.7010 2.1630 -0.8340 C.3 1 UNK 0.1153 5 C2 8.5170 0.0000 0.2040 C.3 1 UNK -0.0246 6 C3 8.5170 1.5360 0.3170 C.3 1 UNK 0.0189 7 H 7.4820 -0.3710 0.1830 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 4 6 1 5 5 7 1 6 5 6 1 @MOLECULE FDBF03967_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2778 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2195 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2088 4 C1 14.4830 -3.4900 -0.8600 C.3 1 UNK 0.0217 5 C2 13.6180 -4.0930 -1.9850 C.3 1 UNK 0.0018 6 C3 15.8980 -3.2370 -1.4130 C.3 1 UNK 0.0018 7 C4 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.1148 8 H 10.6070 -2.7040 0.3190 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 7 1 5 4 5 1 6 4 6 1 7 4 7 1 @MOLECULE FDBF03967_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2633 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.3201 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.1981 4 C1 14.4830 -3.4900 -0.8600 C.3 1 UNK 0.0011 5 C2 13.6180 -4.0930 -1.9850 C.3 1 UNK -0.0025 6 C3 15.8980 -3.2370 -1.4130 C.3 1 UNK -0.0025 7 C4 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.1116 8 H 14.5470 -4.1720 0.0010 H 1 UNK 0.0335 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 4 5 1 5 4 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF03967_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.5920 7.2900 -0.0690 C.3 1 UNK 0.0014 2 C1 -5.1540 7.5600 0.4130 C.3 1 UNK 0.0160 3 C2 -5.1540 7.8210 1.9320 C.3 1 UNK 0.0014 4 C3 -4.1870 6.4060 0.0500 C.3 1 UNK 0.0740 5 C4 -2.2830 7.6710 -0.0490 C.2 1 UNK 0.3198 6 O -2.8110 8.3550 -0.9570 O.2 1 UNK -0.2633 7 N -2.8480 6.6880 0.5410 N.am 1 UNK -0.2038 8 H -4.5160 5.4750 0.5350 H 1 UNK 0.0544 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 4 8 1 5 4 7 1 6 5 6 2 7 5 7 am @MOLECULE FDBF03968_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0174 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2115 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2415 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0736 6 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0964 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0015 8 H 11.9750 -5.0970 0.4060 H 1 UNK 0.0544 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 6 1 6 3 4 2 7 5 8 1 @MOLECULE FDBF03968_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0234 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2057 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2371 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2737 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.1151 6 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0609 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0019 8 H 7.9900 -4.1560 1.6700 H 1 UNK 0.0410 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 6 1 6 3 4 2 7 6 8 1 @MOLECULE FDBF03968_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2733 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2415 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2115 4 C1 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0735 5 C2 2.9500 -1.8660 -0.1600 C.3 1 UNK 0.0148 6 C3 4.3920 -2.0080 0.3650 C.3 1 UNK 0.0014 7 C4 2.9800 -1.9410 -1.6990 C.3 1 UNK 0.0014 8 C5 2.1270 -3.0690 0.3510 C.3 1 UNK 0.0014 9 C6 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0964 10 H 2.7800 0.3710 -0.0440 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 2 9 1 4 3 4 1 5 4 5 1 6 4 10 1 7 5 7 1 8 5 8 1 9 5 6 1 @MOLECULE FDBF03968_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0040 -5.4430 1.2160 C.3 1 UNK -0.0246 2 C1 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0189 3 C2 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1148 4 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2054 5 C3 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2419 6 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2733 7 C4 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0964 8 H 3.4150 -5.0960 0.3550 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 am 6 5 6 2 7 5 7 1 @MOLECULE FDBF03968_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0040 -5.4430 1.2160 C.3 1 UNK 0.0019 2 C1 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0234 3 C2 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1151 4 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2057 5 C3 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2371 6 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2737 7 C4 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0609 8 H 5.8230 -11.4350 1.0830 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 am 5 5 6 2 6 5 7 1 7 7 8 1 @MOLECULE FDBF03968_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0040 -5.4430 1.2160 C.3 1 UNK 0.0019 2 C1 3.8060 -6.9580 1.4090 C.3 1 UNK 0.0234 3 C2 4.3640 -7.7160 0.1900 C.3 1 UNK 0.1151 4 N 4.5970 -9.0980 0.5630 N.am 1 UNK -0.2057 5 C3 5.0760 -9.9540 -0.3600 C.2 1 UNK 0.2371 6 O 5.3260 -9.6420 -1.5140 O.2 1 UNK -0.2737 7 C4 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0609 8 H 5.5840 -12.1110 -0.6340 H 1 UNK 0.0410 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 am 5 5 6 2 6 5 7 1 7 7 8 1 @MOLECULE FDBF03968_H_5 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2737 2 C 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2371 3 N 5.9190 -3.3550 1.0790 N.am 1 UNK -0.2057 4 C1 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0609 5 C2 7.9530 -4.6910 1.5870 C.3 1 UNK 0.0201 6 C3 7.1630 -6.0130 1.5390 C.3 1 UNK 0.0018 7 C4 9.3950 -4.9620 1.1160 C.3 1 UNK 0.0018 8 C5 7.9830 -4.1800 3.0400 C.3 1 UNK 0.0018 9 C6 7.2820 -3.6460 0.6690 C.3 1 UNK 0.1150 10 H 3.2560 -2.7180 0.5780 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 9 1 5 4 10 1 6 5 9 1 7 5 7 1 8 5 6 1 9 5 8 1 @MOLECULE FDBF03968_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2737 2 C 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2371 3 N 5.9190 -3.3550 1.0790 N.am 1 UNK -0.2057 4 C1 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0609 5 C2 7.9530 -4.6910 1.5870 C.3 1 UNK 0.0201 6 C3 7.1630 -6.0130 1.5390 C.3 1 UNK 0.0018 7 C4 9.3950 -4.9620 1.1160 C.3 1 UNK 0.0018 8 C5 7.9830 -4.1800 3.0400 C.3 1 UNK 0.0018 9 C6 7.2820 -3.6460 0.6690 C.3 1 UNK 0.1150 10 H 2.7630 -4.4420 0.7800 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 9 1 5 4 10 1 6 5 9 1 7 5 7 1 8 5 6 1 9 5 8 1 @MOLECULE FDBF03968_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2737 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2371 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2057 4 C1 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0609 5 C2 14.4830 -3.4900 -0.8600 C.3 1 UNK 0.0217 6 C3 13.6180 -4.0930 -1.9850 C.3 1 UNK 0.0018 7 C4 15.8980 -3.2370 -1.4130 C.3 1 UNK 0.0018 8 C5 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.1151 9 H 9.3550 -2.7330 -0.0370 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 8 1 5 4 9 1 6 5 6 1 7 5 7 1 8 5 8 1 @MOLECULE FDBF03968_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2737 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2371 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2057 4 C1 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0609 5 C2 14.4830 -3.4900 -0.8600 C.3 1 UNK 0.0217 6 C3 13.6180 -4.0930 -1.9850 C.3 1 UNK 0.0018 7 C4 15.8980 -3.2370 -1.4130 C.3 1 UNK 0.0018 8 C5 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.1151 9 H 10.3900 -3.8030 0.9810 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 8 1 5 4 9 1 6 5 6 1 7 5 7 1 8 5 8 1 @MOLECULE FDBF03968_H_9 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2733 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2419 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2057 4 C1 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0964 5 C2 14.4830 -3.4900 -0.8600 C.3 1 UNK 0.0011 6 C3 13.6180 -4.0930 -1.9850 C.3 1 UNK -0.0025 7 C4 15.8980 -3.2370 -1.4130 C.3 1 UNK -0.0025 8 C5 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.1111 9 H 14.5470 -4.1720 0.0010 H 1 UNK 0.0335 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 8 1 5 5 6 1 6 5 7 1 7 5 8 1 8 5 9 1 @MOLECULE FDBF03969_H_10 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7400 -2.1870 0.7910 C.3 1 UNK 0.0000 2 C1 3.8560 -3.3040 -1.2000 C.3 1 UNK 0.0000 3 C2 3.6930 -4.6960 -0.5600 C.3 1 UNK 0.0000 4 C3 2.6610 -3.0100 -2.1260 C.3 1 UNK 0.0000 5 C4 5.2450 -2.4320 0.7360 C.3 1 UNK 0.0147 6 N 6.6530 -0.9450 -0.6240 N.3 1 UNK -0.1375 7 C5 6.5010 -2.3290 -0.1510 C.3 1 UNK 0.0701 8 C6 3.9830 -2.2090 -0.1190 C.3 1 UNK 0.0011 9 H 7.3910 -2.6260 0.4230 H 1 UNK 0.0515 @BOND 1 1 8 1 2 2 4 1 3 2 3 1 4 2 8 1 5 5 7 1 6 5 8 1 7 6 7 1 8 7 9 1 @MOLECULE FDBF03969_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.7970 -10.1830 0.4860 C.3 1 UNK -0.0264 2 C1 14.8800 -7.8930 0.5510 C.3 1 UNK 0.0012 3 C2 15.3000 -6.7420 1.4830 C.3 1 UNK 0.0205 4 C3 15.7360 -5.5340 0.6360 C.3 1 UNK 0.1093 5 N 16.1210 -4.4280 1.5240 N.3 1 UNK -0.1314 6 C4 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0045 7 H 14.6080 -10.7480 0.0020 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 6 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF03969_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.7970 -10.1830 0.4860 C.3 1 UNK -0.0264 2 C1 14.8800 -7.8930 0.5510 C.3 1 UNK 0.0012 3 C2 15.3000 -6.7420 1.4830 C.3 1 UNK 0.0205 4 C3 15.7360 -5.5340 0.6360 C.3 1 UNK 0.1093 5 N 16.1210 -4.4280 1.5240 N.3 1 UNK -0.1314 6 C4 14.3860 -9.0840 1.3950 C.3 1 UNK -0.0045 7 H 13.1350 -9.7500 -0.2770 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 6 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 @MOLECULE FDBF03969_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5660 0.1010 0.2150 C.3 1 UNK -0.0003 2 C1 -2.8130 0.8780 -1.0780 C.3 1 UNK -0.0000 3 C2 -2.1460 1.0680 1.3260 C.3 1 UNK -0.0000 4 C3 -1.4920 -0.9940 0.0490 C.3 1 UNK -0.0027 5 C4 -0.0980 -0.5180 -0.4270 C.3 1 UNK -0.0033 6 N 1.0240 -2.5700 0.4460 N.3 1 UNK -0.1317 7 C5 0.7600 -1.7650 -0.7420 C.3 1 UNK 0.1051 8 H 0.3890 0.1790 0.2700 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 5 1 5 5 7 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF03969_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4650 -1.5390 -0.8700 C.3 1 UNK 0.0000 2 C1 3.1410 1.1280 -0.9610 C.3 1 UNK 0.0841 3 N 2.2670 2.0220 -0.2110 N.3 1 UNK -0.2455 4 C2 5.3010 -0.1720 -0.9010 C.3 1 UNK 0.0015 5 C3 6.5760 -0.5350 -0.1330 C.3 1 UNK 0.0000 6 C4 4.3760 0.7740 -0.1330 C.3 1 UNK 0.0185 7 H 1.2370 1.9670 -0.5920 H 1 UNK 0.1413 @BOND 1 1 5 1 2 2 3 1 3 2 6 1 4 3 7 1 5 4 5 1 6 4 6 1 @MOLECULE FDBF03969_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6380 -1.0080 1.1570 C.3 1 UNK 0.0202 2 C1 -1.1700 -2.5620 -0.2380 C.3 1 UNK -0.0224 3 C2 -1.4510 -3.7670 0.6540 C.3 1 UNK -0.0045 4 C3 -3.7820 0.0040 1.1090 C.3 1 UNK 0.1093 5 N -3.4380 1.1170 0.2310 N.3 1 UNK -0.1314 6 C4 -2.3560 -1.5880 -0.2340 C.3 1 UNK -0.0027 7 H -0.2630 -2.0580 0.1290 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 4 1 3 2 6 1 4 2 7 1 5 2 3 1 6 4 5 1 @MOLECULE FDBF03969_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9170 -1.2360 -0.1070 N.3 1 UNK -0.2455 2 C 3.3530 -0.3160 -1.1510 C.3 1 UNK 0.0841 3 C1 1.4000 2.8620 -0.0060 C.3 1 UNK 0.0000 4 C2 1.8790 3.8200 -1.0920 C.3 1 UNK 0.0000 5 C3 2.3900 0.8670 -1.2530 C.3 1 UNK 0.0185 6 C4 2.3090 1.6280 0.0770 C.3 1 UNK 0.0015 7 H 1.8930 -1.5890 -0.3040 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 7 1 3 2 5 1 4 3 4 1 5 3 6 1 6 5 6 1 @MOLECULE FDBF03969_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8560 -3.3040 -1.2000 C.3 1 UNK 0.0000 2 C1 3.6930 -4.6960 -0.5600 C.3 1 UNK 0.0000 3 C2 2.6610 -3.0100 -2.1260 C.3 1 UNK 0.0000 4 C3 5.2450 -2.4320 0.7360 C.3 1 UNK 0.0147 5 N 6.6530 -0.9450 -0.6240 N.3 1 UNK -0.1375 6 C4 6.5010 -2.3290 -0.1510 C.3 1 UNK 0.0701 7 C5 3.9830 -2.2090 -0.1190 C.3 1 UNK 0.0012 8 H 7.3910 -2.6260 0.4230 H 1 UNK 0.0515 @BOND 1 1 3 1 2 1 2 1 3 1 7 1 4 4 6 1 5 4 7 1 6 5 6 1 7 6 8 1 @MOLECULE FDBF03969_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8560 -3.3040 -1.2000 C.3 1 UNK -0.0039 2 C1 3.6930 -4.6960 -0.5600 C.3 1 UNK -0.0003 3 C2 2.6610 -3.0100 -2.1260 C.3 1 UNK -0.0003 4 C3 5.2450 -2.4320 0.7360 C.3 1 UNK 0.0163 5 N 6.6530 -0.9450 -0.6240 N.3 1 UNK -0.1314 6 C4 6.5010 -2.3290 -0.1510 C.3 1 UNK 0.1090 7 C5 3.9830 -2.2090 -0.1190 C.3 1 UNK -0.0210 8 H 3.0950 -2.1930 0.5310 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 2 1 3 1 7 1 4 4 6 1 5 4 7 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF03969_H_9 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7400 -2.1870 0.7910 C.3 1 UNK -0.0263 2 C1 3.8560 -3.3040 -1.2000 C.3 1 UNK -0.0003 3 C2 3.6930 -4.6960 -0.5600 C.3 1 UNK -0.0000 4 C3 2.6610 -3.0100 -2.1260 C.3 1 UNK -0.0000 5 C4 5.2450 -2.4320 0.7360 C.3 1 UNK 0.0202 6 N 6.6530 -0.9450 -0.6240 N.3 1 UNK -0.1314 7 C5 6.5010 -2.3290 -0.1510 C.3 1 UNK 0.1093 8 C6 3.9830 -2.2090 -0.1190 C.3 1 UNK -0.0027 9 H 2.1390 -1.2980 0.5490 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 9 1 3 2 4 1 4 2 3 1 5 2 8 1 6 5 7 1 7 5 8 1 8 6 7 1 @MOLECULE FDBF03973_H_10 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9290 -0.3270 1.5100 C.3 1 UNK 0.0046 2 C1 1.9460 0.8050 1.7450 C.3 1 UNK 0.0002 3 C2 -0.1040 -0.3000 2.6520 C.3 1 UNK 0.0002 4 C3 0.2110 -0.0700 0.1710 C.3 1 UNK 0.0002 5 C4 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0578 6 O 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2720 7 C5 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2563 8 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.0881 9 H 1.0550 -2.5460 1.7960 H 1 UNK 0.0409 @BOND 1 1 4 1 2 1 5 1 3 1 2 1 4 1 3 1 5 5 7 1 6 5 9 1 7 6 7 2 8 7 8 am @MOLECULE FDBF03973_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0578 2 C1 6.1820 4.5290 -2.0970 C.3 1 UNK 0.0047 3 C2 6.0930 6.0180 -2.4790 C.3 1 UNK 0.0002 4 C3 4.7610 3.9740 -1.8860 C.3 1 UNK 0.0002 5 O 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2720 6 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2563 7 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.0881 8 H 6.5880 4.8480 0.0610 H 1 UNK 0.0409 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 2 3 1 5 2 4 1 6 5 6 2 7 6 7 am @MOLECULE FDBF03973_H_12 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1360 -3.8580 0.0170 C.3 1 UNK 0.0051 2 C1 1.4260 -4.6890 -0.0700 C.3 1 UNK -0.0259 3 C2 -0.4570 -3.4440 -1.3310 C.3 1 UNK 0.0882 4 O -2.8090 -3.1820 -1.7000 O.2 1 UNK -0.2717 5 C3 -1.7940 -2.7310 -1.1750 C.2 1 UNK 0.2607 6 N -1.6870 -1.5730 -0.4150 N.am 1 UNK -0.0878 7 H 2.3100 -4.1810 -0.4830 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 2 1 3 2 7 1 4 3 5 1 5 4 5 2 6 5 6 am @MOLECULE FDBF03973_H_13 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.4330 -4.2100 1.1570 C.3 1 UNK 0.0047 2 C1 11.5700 -4.2470 2.1950 C.3 1 UNK 0.0002 3 C2 10.6870 -5.2630 0.0610 C.3 1 UNK 0.0002 4 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2720 5 C3 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2563 6 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.0881 7 C4 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0578 8 H 9.3550 -2.7330 -0.0370 H 1 UNK 0.0409 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 4 5 2 5 5 6 am 6 5 7 1 7 7 8 1 @MOLECULE FDBF03973_H_14 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.4330 -4.2100 1.1570 C.3 1 UNK 0.0087 2 C1 11.5700 -4.2470 2.1950 C.3 1 UNK 0.0005 3 C2 10.6870 -5.2630 0.0610 C.3 1 UNK 0.0005 4 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2736 5 C3 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2375 6 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2339 7 C4 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0780 8 C5 8.9800 -2.7080 -0.2730 C.3 1 UNK 0.0096 9 H 13.5800 -2.2010 -0.2290 H 1 UNK 0.1728 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 4 5 2 5 5 6 am 6 5 7 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF03973_H_15 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.4330 -4.2100 1.1570 C.3 1 UNK 0.0084 2 C1 11.5700 -4.2470 2.1950 C.3 1 UNK 0.0005 3 C2 10.6870 -5.2630 0.0610 C.3 1 UNK 0.0005 4 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2717 5 C3 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2599 6 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.0878 7 C4 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0756 8 C5 8.9800 -2.7080 -0.2730 C.3 1 UNK -0.0172 9 H 8.1010 -2.7340 0.3880 H 1 UNK 0.0317 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 4 5 2 5 5 6 am 6 5 7 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF03973_H_16 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.7690 -2.6160 1.4200 C.3 1 UNK 0.0002 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.0881 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2563 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2720 5 C2 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0578 6 C3 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0049 7 H 7.1230 -5.6730 1.1670 H 1 UNK 0.0409 @BOND 1 1 6 1 2 2 3 am 3 3 5 1 4 3 4 2 5 5 7 1 6 5 6 1 @MOLECULE FDBF03973_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2339 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2380 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2736 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0866 5 C2 14.8800 -7.8930 0.5510 C.3 1 UNK 0.0005 6 C3 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0096 7 H 16.5200 -10.7970 -1.5300 H 1 UNK 0.1728 @BOND 1 1 7 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF03973_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.0881 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2563 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2720 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0578 5 C2 14.8800 -7.8930 0.5510 C.3 1 UNK 0.0002 6 C3 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0049 7 H 13.1350 -9.7500 -0.2770 H 1 UNK 0.0409 @BOND 1 1 2 am 2 2 3 2 3 2 4 1 4 4 7 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF03973_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0190 0.9160 2.6220 O.2 1 UNK -0.2720 2 C 0.6270 1.3390 1.6380 C.2 1 UNK 0.2563 3 N 1.1760 2.6070 1.6200 N.am 1 UNK -0.0881 4 C1 0.7630 0.5450 0.2970 C.3 1 UNK 0.0578 5 C2 0.0470 1.4750 -0.7640 C.3 1 UNK 0.0049 6 C3 -1.4210 1.8190 -0.4540 C.3 1 UNK 0.0002 7 H 0.3080 -0.4540 0.3750 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 4 5 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF03973_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2736 2 C 4.5680 1.8650 0.6240 C.2 1 UNK 0.2380 3 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2339 4 C1 5.4200 4.1940 0.9380 C.3 1 UNK 0.0091 5 C2 6.5670 4.9910 1.5850 C.3 1 UNK 0.0005 6 C3 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0005 7 C4 5.7970 2.7000 0.8410 C.3 1 UNK 0.0866 8 H 2.9750 1.4850 -0.7130 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 8 1 5 4 6 1 6 4 7 1 7 4 5 1 @MOLECULE FDBF03973_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2720 2 C 4.5680 1.8650 0.6240 C.2 1 UNK 0.2563 3 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.0881 4 C1 5.4200 4.1940 0.9380 C.3 1 UNK 0.0047 5 C2 6.5670 4.9910 1.5850 C.3 1 UNK 0.0002 6 C3 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0002 7 C4 5.7970 2.7000 0.8410 C.3 1 UNK 0.0578 8 H 6.5370 2.5390 0.0430 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 4 6 1 5 4 7 1 6 4 5 1 7 7 8 1 @MOLECULE FDBF03973_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.7010 3.6810 -1.6050 O.2 1 UNK -0.2717 2 C 6.3470 3.0500 -0.6230 C.2 1 UNK 0.2607 3 N 5.0590 2.7610 -0.3670 N.am 1 UNK -0.0878 4 C1 6.4380 0.4590 1.3720 C.3 1 UNK -0.0259 5 C2 7.4330 1.0270 0.3430 C.3 1 UNK 0.0051 6 C3 7.3720 2.5650 0.3620 C.3 1 UNK 0.0882 7 H 6.1320 -0.5500 1.0580 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 4 5 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF03973_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0700 2.5760 -0.5250 O.2 1 UNK -0.2736 2 C 3.6750 2.0220 0.4970 C.2 1 UNK 0.2380 3 N 4.4730 1.3060 1.3780 N.am 1 UNK -0.2339 4 C1 2.2190 2.0210 0.9350 C.3 1 UNK 0.0866 5 C2 1.2940 2.7970 -0.0020 C.3 1 UNK 0.0096 6 C3 -0.1740 2.7110 0.4270 C.3 1 UNK 0.0005 7 H 5.5550 1.1700 1.2350 H 1 UNK 0.1728 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 7 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF03973_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.1390 -4.5750 0.4410 C.3 1 UNK 0.0087 2 C1 10.9790 -4.6440 1.9720 C.3 1 UNK 0.0005 3 C2 11.5020 -5.9760 -0.0880 C.3 1 UNK 0.0005 4 C3 12.2760 -3.6010 0.0800 C.3 1 UNK 0.0005 5 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2736 6 C4 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2380 7 N 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.2339 8 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0865 9 H 7.8540 -1.2940 -0.2420 H 1 UNK 0.1728 @BOND 1 1 8 1 2 1 3 1 3 1 4 1 4 1 2 1 5 5 6 2 6 6 7 am 7 6 8 1 8 7 9 1 @MOLECULE FDBF03973_H_9 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.1390 -4.5750 0.4410 C.3 1 UNK 0.0046 2 C1 10.9790 -4.6440 1.9720 C.3 1 UNK 0.0002 3 C2 11.5020 -5.9760 -0.0880 C.3 1 UNK 0.0002 4 C3 12.2760 -3.6010 0.0800 C.3 1 UNK 0.0002 5 O 9.9150 -2.1150 1.0590 O.2 1 UNK -0.2720 6 C4 9.3550 -2.7470 0.1780 C.2 1 UNK 0.2563 7 N 8.2900 -2.2730 -0.4920 N.am 1 UNK -0.0881 8 C5 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0578 9 H 9.0260 -4.8480 0.0130 H 1 UNK 0.0409 @BOND 1 1 8 1 2 1 3 1 3 1 4 1 4 1 2 1 5 5 6 2 6 6 7 am 7 6 8 1 8 8 9 1 @MOLECULE FDBF03974_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2733 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2415 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2035 4 O1 7.5660 -4.0730 1.1540 O.3 1 UNK -0.2277 5 C1 7.7480 -2.7450 0.6520 C.3 1 UNK 0.1312 6 C2 8.9800 -2.7080 -0.2730 C.3 1 UNK 0.0382 7 C3 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0891 8 C4 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.1385 9 H 6.8580 -2.4480 0.0790 H 1 UNK 0.0661 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 8 1 5 4 5 1 6 5 6 1 7 5 9 1 8 6 7 1 @MOLECULE FDBF03974_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2737 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2371 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2038 4 O1 7.5660 -4.0730 1.1540 O.3 1 UNK -0.2204 5 C1 7.7480 -2.7450 0.6520 C.3 1 UNK 0.1823 6 C2 8.9800 -2.7080 -0.2730 C.3 1 UNK 0.0404 7 C3 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0588 8 C4 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.1385 9 H 10.3900 -3.8030 0.9810 H 1 UNK 0.0409 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 8 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 9 1 @MOLECULE FDBF03974_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2734 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2412 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2100 4 O1 7.5660 -4.0730 1.1540 O.3 1 UNK -0.2204 5 C1 7.7480 -2.7450 0.6520 C.3 1 UNK 0.1826 6 C2 8.9800 -2.7080 -0.2730 C.3 1 UNK 0.0452 7 C3 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0895 8 C4 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.0896 9 H 14.3080 -3.1040 -0.7310 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 8 1 5 4 5 1 6 5 6 1 7 6 7 1 8 8 9 1 @MOLECULE FDBF03975_H_10 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9290 -0.3270 1.5100 C.3 1 UNK 0.0045 2 C1 1.9460 0.8050 1.7450 C.3 1 UNK 0.0002 3 C2 -0.1040 -0.3000 2.6520 C.3 1 UNK 0.0002 4 C3 0.2110 -0.0700 0.1710 C.3 1 UNK 0.0002 5 O 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2737 6 C4 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2370 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2038 8 C5 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1385 9 C6 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0562 10 H 1.0550 -2.5460 1.7960 H 1 UNK 0.0408 @BOND 1 1 4 1 2 1 9 1 3 1 2 1 4 1 3 1 5 5 6 2 6 6 7 am 7 6 9 1 8 7 8 1 9 9 10 1 @MOLECULE FDBF03975_H_11 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0562 2 C1 6.7470 0.6480 -0.2110 C.3 1 UNK 0.1385 3 C2 6.1820 4.5290 -2.0970 C.3 1 UNK 0.0047 4 C3 6.0930 6.0180 -2.4790 C.3 1 UNK 0.0002 5 C4 4.7610 3.9740 -1.8860 C.3 1 UNK 0.0002 6 O 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2737 7 C5 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2370 8 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2038 9 H 6.5880 4.8480 0.0610 H 1 UNK 0.0408 @BOND 1 1 3 1 2 1 7 1 3 1 9 1 4 2 8 1 5 3 4 1 6 3 5 1 7 6 7 2 8 7 8 am @MOLECULE FDBF03975_H_12 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.4330 -4.2100 1.1570 C.3 1 UNK 0.0047 2 C1 11.5700 -4.2470 2.1950 C.3 1 UNK 0.0002 3 C2 10.6870 -5.2630 0.0610 C.3 1 UNK 0.0002 4 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2737 5 C3 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2370 6 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2038 7 C4 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0562 8 C5 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.1385 9 H 9.3550 -2.7330 -0.0370 H 1 UNK 0.0408 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 4 5 2 5 5 6 am 6 5 7 1 7 6 8 1 8 7 9 1 @MOLECULE FDBF03975_H_13 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2734 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2406 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2035 4 C1 10.4330 -4.2100 1.1570 C.3 1 UNK 0.0083 5 C2 11.5700 -4.2470 2.1950 C.3 1 UNK 0.0005 6 C3 10.6870 -5.2630 0.0610 C.3 1 UNK 0.0005 7 C4 8.9800 -2.7080 -0.2730 C.3 1 UNK -0.0172 8 C5 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0740 9 C6 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.1385 10 H 8.1010 -2.7340 0.3880 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 9 1 5 4 6 1 6 4 8 1 7 4 5 1 8 7 10 1 9 7 8 1 @MOLECULE FDBF03975_H_14 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2734 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2406 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2101 4 C1 10.4330 -4.2100 1.1570 C.3 1 UNK 0.0087 5 C2 11.5700 -4.2470 2.1950 C.3 1 UNK 0.0005 6 C3 10.6870 -5.2630 0.0610 C.3 1 UNK 0.0005 7 C4 8.9800 -2.7080 -0.2730 C.3 1 UNK 0.0096 8 C5 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0782 9 C6 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.0896 10 H 14.3080 -3.1040 -0.7310 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 9 1 5 4 6 1 6 4 8 1 7 4 5 1 8 7 8 1 9 9 10 1 @MOLECULE FDBF03975_H_15 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.7690 -2.6160 1.4200 C.3 1 UNK 0.0002 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2038 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2370 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2737 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.1385 6 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0562 7 C4 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0049 8 H 7.1230 -5.6730 1.1670 H 1 UNK 0.0408 @BOND 1 1 7 1 2 2 5 1 3 2 3 am 4 3 6 1 5 3 4 2 6 6 8 1 7 6 7 1 @MOLECULE FDBF03975_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2038 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2370 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2737 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0562 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.1385 6 C3 14.8800 -7.8930 0.5510 C.3 1 UNK 0.0002 7 C4 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0049 8 H 13.1350 -9.7500 -0.2770 H 1 UNK 0.0408 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 8 1 6 4 7 1 7 6 7 1 @MOLECULE FDBF03975_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2101 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2411 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2734 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0868 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.0896 6 C3 14.8800 -7.8930 0.5510 C.3 1 UNK 0.0005 7 C4 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0096 8 H 17.6280 -11.0670 -0.9900 H 1 UNK 0.0558 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 7 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF03975_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 15.6910 -10.2730 -1.0320 N.am 1 UNK -0.2035 2 C 14.9030 -10.9540 -0.1750 C.2 1 UNK 0.2414 3 O 15.0430 -12.1390 0.0820 O.2 1 UNK -0.2733 4 C1 13.7970 -10.1830 0.4860 C.3 1 UNK 0.0865 5 C2 16.7850 -10.9650 -1.6890 C.3 1 UNK 0.1385 6 C3 14.8800 -7.8930 0.5510 C.3 1 UNK -0.0259 7 C4 14.3860 -9.0840 1.3950 C.3 1 UNK 0.0051 8 H 15.1800 -7.0710 1.2170 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 7 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF03975_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0896 2 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2734 3 C1 4.5680 1.8650 0.6240 C.2 1 UNK 0.2411 4 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2101 5 C2 5.4200 4.1940 0.9380 C.3 1 UNK 0.0091 6 C3 6.5670 4.9910 1.5850 C.3 1 UNK 0.0005 7 C4 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0005 8 C5 5.7970 2.7000 0.8410 C.3 1 UNK 0.0868 9 H 2.8110 0.2910 -1.1320 H 1 UNK 0.0558 @BOND 1 1 9 1 2 1 4 1 3 2 3 2 4 3 4 am 5 3 8 1 6 5 7 1 7 5 8 1 8 5 6 1 @MOLECULE FDBF03975_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK 0.1385 2 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2737 3 C1 4.5680 1.8650 0.6240 C.2 1 UNK 0.2370 4 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2038 5 C2 5.4200 4.1940 0.9380 C.3 1 UNK 0.0047 6 C3 6.5670 4.9910 1.5850 C.3 1 UNK 0.0002 7 C4 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0002 8 C5 5.7970 2.7000 0.8410 C.3 1 UNK 0.0562 9 H 6.5370 2.5390 0.0430 H 1 UNK 0.0408 @BOND 1 1 4 1 2 2 3 2 3 3 4 am 4 3 8 1 5 5 7 1 6 5 8 1 7 5 6 1 8 8 9 1 @MOLECULE FDBF03975_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7190 1.2510 -1.2650 O.2 1 UNK -0.2737 2 C 2.9750 0.7270 -0.1820 C.2 1 UNK 0.2370 3 N 3.8940 1.2220 0.7310 N.am 1 UNK -0.2038 4 C1 4.6490 2.4260 0.4800 C.3 1 UNK 0.1385 5 C2 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0562 6 C3 2.9500 -1.8660 -0.1600 C.3 1 UNK 0.0045 7 C4 4.3920 -2.0080 0.3650 C.3 1 UNK 0.0002 8 C5 2.9800 -1.9410 -1.6990 C.3 1 UNK 0.0002 9 C6 2.1270 -3.0690 0.3510 C.3 1 UNK 0.0002 10 H 1.2340 -0.4510 -0.0220 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 4 1 5 5 6 1 6 5 10 1 7 6 8 1 8 6 9 1 9 6 7 1 @MOLECULE FDBF03975_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4280 -0.5940 -0.8780 C.3 1 UNK -0.0259 2 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2749 3 C1 -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2257 4 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.2760 5 C2 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.1149 6 C3 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.1149 7 C4 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0850 8 C5 -1.3410 0.4150 -0.1620 C.3 1 UNK 0.0050 9 H 0.6260 -0.3100 -0.7410 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 8 1 3 2 3 2 4 3 4 am 5 3 7 1 6 4 6 1 7 4 5 1 8 7 8 1 @MOLECULE FDBF03975_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4280 -0.5940 -0.8780 C.3 1 UNK 0.0002 2 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2752 3 C1 -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2213 4 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.2763 5 C2 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.1149 6 C3 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.1149 7 C4 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0547 8 C5 -1.3410 0.4150 -0.1620 C.3 1 UNK 0.0048 9 H -3.0100 -0.8730 0.1790 H 1 UNK 0.0408 @BOND 1 1 8 1 2 2 3 2 3 3 4 am 4 3 7 1 5 4 6 1 6 4 5 1 7 7 8 1 8 7 9 1 @MOLECULE FDBF03975_H_9 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9290 -0.3270 1.5100 C.3 1 UNK 0.0087 2 C1 1.9460 0.8050 1.7450 C.3 1 UNK 0.0005 3 C2 -0.1040 -0.3000 2.6520 C.3 1 UNK 0.0005 4 C3 0.2110 -0.0700 0.1710 C.3 1 UNK 0.0005 5 O 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2734 6 C4 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2411 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2101 8 C5 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0896 9 C6 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0868 10 H 5.0920 -1.6250 -1.0470 H 1 UNK 0.0558 @BOND 1 1 4 1 2 1 9 1 3 1 2 1 4 1 3 1 5 5 6 2 6 6 7 am 7 6 9 1 8 7 8 1 9 8 10 1 @MOLECULE FDBF03979_H_1 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4360 0.2830 0.8250 C.ar 1 UNK 0.1109 2 C1 -2.6220 1.3990 0.6180 C.ar 1 UNK 0.0572 3 N -3.4000 2.4940 0.5700 N.ar 1 UNK -0.2358 4 C2 -4.6720 2.1030 0.7460 C.ar 1 UNK 0.1564 5 N1 -4.6930 0.7670 0.9020 N.ar 1 UNK -0.2266 6 C3 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0018 7 C4 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0018 8 C5 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0204 9 C6 -6.9930 2.4350 -0.1350 C.3 1 UNK 0.0293 10 C7 -5.8840 3.0300 0.7550 C.3 1 UNK 0.1342 11 N2 -5.5250 4.2930 0.1150 N.am 1 UNK -0.2671 12 C8 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0942 13 C9 -4.6400 5.1260 0.7160 C.2 1 UNK 0.3032 14 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2649 15 H -1.5270 1.4060 0.5120 H 1 UNK 0.0852 @BOND 1 1 2 ar 2 1 5 ar 3 2 15 1 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 6 7 1 9 6 8 1 10 7 8 1 11 8 12 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 1 16 11 13 am 17 13 14 2 @MOLECULE FDBF03979_H_2 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4360 0.2830 0.8250 C.ar 1 UNK 0.1209 2 C1 -2.6220 1.3990 0.6180 C.ar 1 UNK 0.1209 3 N -3.4000 2.4940 0.5700 N.ar 1 UNK -0.2259 4 C2 -4.6720 2.1030 0.7460 C.ar 1 UNK 0.1572 5 N1 -4.6930 0.7670 0.9020 N.ar 1 UNK -0.2259 6 C3 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0018 7 C4 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0018 8 C5 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0204 9 C6 -6.9930 2.4350 -0.1350 C.3 1 UNK 0.0293 10 C7 -5.8840 3.0300 0.7550 C.3 1 UNK 0.1335 11 N2 -5.5250 4.2930 0.1150 N.am 1 UNK -0.2774 12 C8 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0934 13 C9 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2040 14 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2793 15 H -4.3100 6.0570 0.2320 H 1 UNK 0.1254 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 6 7 1 8 6 8 1 9 7 8 1 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 13 am 16 13 15 1 17 13 14 2 @MOLECULE FDBF03980_H_1 19 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0038 2 C1 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0199 3 C2 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0755 4 C3 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0219 5 C4 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0273 6 C5 11.1190 7.7480 0.0850 C.3 1 UNK 0.1334 7 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2790 8 C6 13.0760 6.6510 1.0370 C.2 1 UNK 0.2039 9 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2793 10 C7 8.0150 2.6350 -0.4320 C.ar 1 UNK 0.0016 11 C8 9.3180 3.1420 -0.4940 C.ar 1 UNK 0.0207 12 C9 9.4710 4.5130 -0.2890 C.ar 1 UNK 0.1003 13 C10 8.3800 5.3400 -0.0430 C.ar 1 UNK 0.1003 14 C11 7.0800 4.8390 0.0110 C.ar 1 UNK 0.0207 15 C12 6.9110 3.4610 -0.1770 C.ar 1 UNK 0.0016 16 N1 8.8440 6.5920 0.1110 N.ar 1 UNK -0.2275 17 C13 10.1840 6.5480 -0.0280 C.ar 1 UNK 0.1570 18 N2 10.5730 5.2830 -0.2770 N.ar 1 UNK -0.2275 19 H 14.1350 6.3510 1.0520 H 1 UNK 0.1254 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 17 1 9 6 7 1 10 7 8 am 11 8 19 1 12 8 9 2 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 18 ar 17 12 13 ar 18 13 14 ar 19 13 16 ar 20 14 15 ar 21 16 17 ar 22 17 18 ar @MOLECULE FDBF03980_H_2 19 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0038 2 C1 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0199 3 C2 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0762 4 C3 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0219 5 C4 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0273 6 C5 11.1190 7.7480 0.0850 C.3 1 UNK 0.1340 7 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2687 8 C6 13.0760 6.6510 1.0370 C.2 1 UNK 0.3032 9 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2649 10 C7 8.0150 2.6350 -0.4320 C.ar 1 UNK -0.0067 11 C8 9.3180 3.1420 -0.4940 C.ar 1 UNK 0.0201 12 C9 9.4710 4.5130 -0.2890 C.ar 1 UNK 0.1003 13 C10 8.3800 5.3400 -0.0430 C.ar 1 UNK 0.0997 14 C11 7.0800 4.8390 0.0110 C.ar 1 UNK 0.0124 15 C12 6.9110 3.4610 -0.1770 C.ar 1 UNK -0.0435 16 N1 8.8440 6.5920 0.1110 N.ar 1 UNK -0.2275 17 C13 10.1840 6.5480 -0.0280 C.ar 1 UNK 0.1571 18 N2 10.5730 5.2830 -0.2770 N.ar 1 UNK -0.2275 19 H 5.9020 3.0250 -0.1220 H 1 UNK 0.0631 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 17 1 9 6 7 1 10 7 8 am 11 8 9 2 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 18 ar 16 12 13 ar 17 13 14 ar 18 13 16 ar 19 14 15 ar 20 15 19 1 21 16 17 ar 22 17 18 ar @MOLECULE FDBF03981_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1870 6.4060 0.0500 C.3 1 UNK 0.0597 2 C1 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0061 3 C2 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0061 4 C3 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0385 5 C4 -6.9930 2.4350 -0.1350 C.2 1 UNK -0.0090 6 C5 -5.8840 3.0300 0.7550 C.2 1 UNK 0.0629 7 N -5.5250 4.2930 0.1150 N.am 1 UNK -0.2577 8 C6 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.1022 9 C7 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2251 10 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2749 11 H -4.8740 7.2260 0.3080 H 1 UNK 0.0410 @BOND 1 1 11 1 2 1 9 1 3 2 3 1 4 2 4 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 2 9 6 7 1 10 7 8 1 11 7 9 am 12 9 10 2 @MOLECULE FDBF03981_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1870 6.4060 0.0500 C.3 1 UNK 0.0597 2 C1 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0061 3 C2 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0061 4 C3 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0385 5 C4 -6.9930 2.4350 -0.1350 C.2 1 UNK -0.0090 6 C5 -5.8840 3.0300 0.7550 C.2 1 UNK 0.0629 7 N -5.5250 4.2930 0.1150 N.am 1 UNK -0.2577 8 C6 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.1022 9 C7 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2251 10 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2749 11 H -3.1740 6.6190 0.4220 H 1 UNK 0.0410 @BOND 1 1 11 1 2 1 9 1 3 2 3 1 4 2 4 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 2 9 6 7 1 10 7 8 1 11 7 9 am 12 9 10 2 @MOLECULE FDBF03983_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4360 0.2830 0.8250 C.ar 1 UNK 0.1109 2 C1 -2.6220 1.3990 0.6180 C.ar 1 UNK 0.0572 3 N -3.4000 2.4940 0.5700 N.ar 1 UNK -0.2358 4 C2 -4.6720 2.1030 0.7460 C.ar 1 UNK 0.1564 5 N1 -4.6930 0.7670 0.9020 N.ar 1 UNK -0.2266 6 C3 -4.1870 6.4060 0.0500 C.3 1 UNK 0.0948 7 C4 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0018 8 C5 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0018 9 C6 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0204 10 C7 -6.9930 2.4350 -0.1350 C.3 1 UNK 0.0293 11 C8 -5.8840 3.0300 0.7550 C.3 1 UNK 0.1337 12 N2 -5.5250 4.2930 0.1150 N.am 1 UNK -0.2743 13 C9 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0937 14 C10 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2264 15 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2748 16 H -1.5270 1.4060 0.5120 H 1 UNK 0.0852 @BOND 1 1 2 ar 2 1 5 ar 3 2 16 1 4 2 3 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 6 14 1 9 7 8 1 10 7 9 1 11 8 9 1 12 9 13 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 14 am 18 14 15 2 @MOLECULE FDBF03983_H_2 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4360 0.2830 0.8250 C.ar 1 UNK 0.1209 2 C1 -2.6220 1.3990 0.6180 C.ar 1 UNK 0.1209 3 N -3.4000 2.4940 0.5700 N.ar 1 UNK -0.2259 4 C2 -4.6720 2.1030 0.7460 C.ar 1 UNK 0.1572 5 N1 -4.6930 0.7670 0.9020 N.ar 1 UNK -0.2259 6 C3 -4.1870 6.4060 0.0500 C.3 1 UNK 0.0593 7 C4 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0018 8 C5 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0018 9 C6 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0204 10 C7 -6.9930 2.4350 -0.1350 C.3 1 UNK 0.0293 11 C8 -5.8840 3.0300 0.7550 C.3 1 UNK 0.1337 12 N2 -5.5250 4.2930 0.1150 N.am 1 UNK -0.2746 13 C9 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0937 14 C10 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2216 15 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2752 16 H -4.8740 7.2260 0.3080 H 1 UNK 0.0409 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 6 16 1 8 6 14 1 9 7 8 1 10 7 9 1 11 8 9 1 12 9 13 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 14 am 18 14 15 2 @MOLECULE FDBF03983_H_3 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4360 0.2830 0.8250 C.ar 1 UNK 0.1209 2 C1 -2.6220 1.3990 0.6180 C.ar 1 UNK 0.1209 3 N -3.4000 2.4940 0.5700 N.ar 1 UNK -0.2259 4 C2 -4.6720 2.1030 0.7460 C.ar 1 UNK 0.1572 5 N1 -4.6930 0.7670 0.9020 N.ar 1 UNK -0.2259 6 C3 -4.1870 6.4060 0.0500 C.3 1 UNK 0.0593 7 C4 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0018 8 C5 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0018 9 C6 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0204 10 C7 -6.9930 2.4350 -0.1350 C.3 1 UNK 0.0293 11 C8 -5.8840 3.0300 0.7550 C.3 1 UNK 0.1337 12 N2 -5.5250 4.2930 0.1150 N.am 1 UNK -0.2746 13 C9 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0937 14 C10 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2216 15 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2752 16 H -3.1740 6.6190 0.4220 H 1 UNK 0.0409 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 11 1 6 4 5 ar 7 6 16 1 8 6 14 1 9 7 8 1 10 7 9 1 11 8 9 1 12 9 13 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 14 am 18 14 15 2 @MOLECULE FDBF03984_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.5920 7.2900 -0.0690 C.3 1 UNK 0.0002 2 C1 -5.1540 7.5600 0.4130 C.3 1 UNK 0.0047 3 C2 -5.1540 7.8210 1.9320 C.3 1 UNK 0.0002 4 C3 -4.1870 6.4060 0.0500 C.3 1 UNK 0.0550 5 C4 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0061 6 C5 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0061 7 C6 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0385 8 C7 -6.9930 2.4350 -0.1350 C.2 1 UNK -0.0090 9 C8 -5.8840 3.0300 0.7550 C.2 1 UNK 0.0629 10 N -5.5250 4.2930 0.1150 N.am 1 UNK -0.2577 11 C9 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.1022 12 C10 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2249 13 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2749 14 H -3.1740 6.6190 0.4220 H 1 UNK 0.0408 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 4 14 1 5 4 12 1 6 5 6 1 7 5 7 1 8 6 7 1 9 7 11 1 10 7 8 1 11 8 9 2 12 9 10 1 13 10 11 1 14 10 12 am 15 12 13 2 @MOLECULE FDBF03985_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -35.4580 -17.8660 0.6650 C.3 1 UNK 0.0625 2 C1 -36.4340 -18.9260 0.1180 C.3 1 UNK 0.0432 3 C2 -36.7240 -18.5770 -1.3590 C.2 1 UNK -0.0086 4 C3 -36.1470 -17.1730 -1.6280 C.2 1 UNK 0.0626 5 N -35.4500 -16.8790 -0.3930 N.am 1 UNK -0.2619 6 C4 -34.7900 -15.7110 -0.2260 C.2 1 UNK 0.2485 7 O -34.1880 -15.4370 0.8000 O.2 1 UNK -0.2729 8 H -34.4530 -18.3050 0.7530 H 1 UNK 0.0533 9 C5 -34.7890 -14.6910 -1.3330 C.3 1 UNK 0.1943 10 N1 -34.1160 -15.2350 -2.5230 N.3 1 UNK -0.1210 @BOND 1 1 5 1 2 1 2 1 3 1 8 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 am 8 6 9 1 9 6 7 2 10 9 10 1 @MOLECULE FDBF03985_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1870 6.4060 0.0500 C.3 1 UNK 0.1507 2 C1 -2.2830 7.6710 -0.0490 C.2 1 UNK 0.3202 3 O -2.8110 8.3550 -0.9570 O.2 1 UNK -0.2633 4 N -2.8480 6.6880 0.5410 N.am 1 UNK -0.1945 5 C2 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0061 6 C3 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0061 7 C4 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0385 8 C5 -6.9930 2.4350 -0.1350 C.2 1 UNK -0.0090 9 C6 -5.8840 3.0300 0.7550 C.2 1 UNK 0.0630 10 N1 -5.5250 4.2930 0.1150 N.am 1 UNK -0.2563 11 C7 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.1022 12 C8 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2452 13 O1 -4.1700 4.8690 1.8140 O.2 1 UNK -0.2730 14 H -4.8740 7.2260 0.3080 H 1 UNK 0.0640 @BOND 1 1 14 1 2 1 4 1 3 1 12 1 4 2 3 2 5 2 4 am 6 5 6 1 7 5 7 1 8 6 7 1 9 7 11 1 10 7 8 1 11 8 9 2 12 9 10 1 13 10 11 1 14 10 12 am 15 12 13 2 @MOLECULE FDBF03985_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1870 6.4060 0.0500 C.3 1 UNK 0.1998 2 C1 -2.2830 7.6710 -0.0490 C.2 1 UNK 0.2199 3 O -2.8110 8.3550 -0.9570 O.2 1 UNK -0.2777 4 N -2.8480 6.6880 0.5410 N.am 1 UNK -0.1988 5 C2 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0061 6 C3 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0061 7 C4 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0385 8 C5 -6.9930 2.4350 -0.1350 C.2 1 UNK -0.0090 9 C6 -5.8840 3.0300 0.7550 C.2 1 UNK 0.0630 10 N1 -5.5250 4.2930 0.1150 N.am 1 UNK -0.2560 11 C7 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.1022 12 C8 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2515 13 O1 -4.1700 4.8690 1.8140 O.2 1 UNK -0.2726 14 H -1.2620 7.9330 0.2640 H 1 UNK 0.1269 @BOND 1 1 4 1 2 1 12 1 3 2 3 2 4 2 14 1 5 2 4 am 6 5 6 1 7 5 7 1 8 6 7 1 9 7 11 1 10 7 8 1 11 8 9 2 12 9 10 1 13 10 11 1 14 10 12 am 15 12 13 2 @MOLECULE FDBF03986_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.8800 8.6230 1.9710 C.3 1 UNK 0.0002 2 C1 15.4890 7.4560 1.1690 C.3 1 UNK 0.0046 3 C2 16.0620 7.9470 -0.1740 C.3 1 UNK 0.0002 4 C3 14.5340 6.2380 1.0570 C.3 1 UNK 0.0547 5 C4 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0035 6 C5 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0199 7 C6 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0754 8 C7 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0215 9 C8 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0216 10 C9 11.1190 7.7480 0.0850 C.3 1 UNK 0.0933 11 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2814 12 C10 13.0760 6.6510 1.0370 C.2 1 UNK 0.2211 13 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2752 14 H 14.7300 5.5820 0.1960 H 1 UNK 0.0408 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 14 1 5 4 12 1 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 am 15 12 13 2 @MOLECULE FDBF03986_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.8800 8.6230 1.9710 C.3 1 UNK 0.0005 2 C1 15.4890 7.4560 1.1690 C.3 1 UNK 0.0091 3 C2 16.0620 7.9470 -0.1740 C.3 1 UNK 0.0005 4 C3 14.5340 6.2380 1.0570 C.3 1 UNK 0.0853 5 C4 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0031 6 C5 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0198 7 C6 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0750 8 C7 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0211 9 C8 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0159 10 C9 11.1190 7.7480 0.0850 C.3 1 UNK 0.0532 11 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2864 12 C10 13.0760 6.6510 1.0370 C.2 1 UNK 0.2253 13 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2749 14 H 10.4450 6.8830 0.0030 H 1 UNK 0.0525 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 12 1 5 5 9 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 1 12 10 14 1 13 10 11 1 14 11 12 am 15 12 13 2 @MOLECULE FDBF03987_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1870 6.4060 0.0500 C.3 1 UNK 0.2003 2 C1 -2.2830 7.6710 -0.0490 C.2 1 UNK 0.3206 3 O -2.8110 8.3550 -0.9570 O.2 1 UNK -0.2633 4 N -2.8480 6.6880 0.5410 N.am 1 UNK -0.1878 5 C2 -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0017 6 C3 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0017 7 C4 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0196 8 C5 -6.9930 2.4350 -0.1350 C.3 1 UNK 0.0171 9 C6 -5.8840 3.0300 0.7550 C.3 1 UNK 0.0534 10 N1 -5.5250 4.2930 0.1150 N.am 1 UNK -0.2834 11 C7 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.0930 12 C8 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2475 13 O1 -4.1700 4.8690 1.8140 O.2 1 UNK -0.2730 14 H -5.0100 2.3620 0.7480 H 1 UNK 0.0525 @BOND 1 1 4 1 2 1 12 1 3 2 3 2 4 2 4 am 5 5 6 1 6 5 7 1 7 6 7 1 8 7 11 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 10 11 1 14 10 12 am 15 12 13 2 @MOLECULE FDBF03988_H_1 20 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.5340 6.2380 1.0570 C.3 1 UNK 0.0593 2 C1 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0038 3 C2 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0199 4 C3 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0757 5 C4 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0219 6 C5 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0273 7 C6 11.1190 7.7480 0.0850 C.3 1 UNK 0.1336 8 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2762 9 C7 13.0760 6.6510 1.0370 C.2 1 UNK 0.2216 10 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2752 11 C8 8.0150 2.6350 -0.4320 C.ar 1 UNK 0.0016 12 C9 9.3180 3.1420 -0.4940 C.ar 1 UNK 0.0207 13 C10 9.4710 4.5130 -0.2890 C.ar 1 UNK 0.1003 14 C11 8.3800 5.3400 -0.0430 C.ar 1 UNK 0.1003 15 C12 7.0800 4.8390 0.0110 C.ar 1 UNK 0.0207 16 C13 6.9110 3.4610 -0.1770 C.ar 1 UNK 0.0016 17 N1 8.8440 6.5920 0.1110 N.ar 1 UNK -0.2275 18 C14 10.1840 6.5480 -0.0280 C.ar 1 UNK 0.1570 19 N2 10.5730 5.2830 -0.2770 N.ar 1 UNK -0.2275 20 H 15.2110 7.1010 1.1370 H 1 UNK 0.0409 @BOND 1 1 9 1 2 1 20 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 6 7 1 10 7 18 1 11 7 8 1 12 8 9 am 13 9 10 2 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 19 ar 18 13 14 ar 19 14 15 ar 20 14 17 ar 21 15 16 ar 22 17 18 ar 23 18 19 ar @MOLECULE FDBF03988_H_2 20 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.5340 6.2380 1.0570 C.3 1 UNK 0.0948 2 C1 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0038 3 C2 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0199 4 C3 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0758 5 C4 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0219 6 C5 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0273 7 C6 11.1190 7.7480 0.0850 C.3 1 UNK 0.1336 8 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2759 9 C7 13.0760 6.6510 1.0370 C.2 1 UNK 0.2264 10 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2748 11 C8 8.0150 2.6350 -0.4320 C.ar 1 UNK -0.0067 12 C9 9.3180 3.1420 -0.4940 C.ar 1 UNK 0.0201 13 C10 9.4710 4.5130 -0.2890 C.ar 1 UNK 0.1003 14 C11 8.3800 5.3400 -0.0430 C.ar 1 UNK 0.0997 15 C12 7.0800 4.8390 0.0110 C.ar 1 UNK 0.0124 16 C13 6.9110 3.4610 -0.1770 C.ar 1 UNK -0.0435 17 N1 8.8440 6.5920 0.1110 N.ar 1 UNK -0.2275 18 C14 10.1840 6.5480 -0.0280 C.ar 1 UNK 0.1570 19 N2 10.5730 5.2830 -0.2770 N.ar 1 UNK -0.2275 20 H 5.9020 3.0250 -0.1220 H 1 UNK 0.0631 @BOND 1 1 9 1 2 2 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 7 18 1 10 7 8 1 11 8 9 am 12 9 10 2 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 19 ar 17 13 14 ar 18 14 15 ar 19 14 17 ar 20 15 16 ar 21 16 20 1 22 17 18 ar 23 18 19 ar @MOLECULE FDBF03990_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0031 2 C1 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0199 3 C2 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0754 4 C3 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0211 5 C4 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0159 6 C5 11.1190 7.7480 0.0850 C.3 1 UNK 0.0537 7 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2793 8 C6 13.0760 6.6510 1.0370 C.2 1 UNK 0.3026 9 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2649 10 H 10.4450 6.8830 0.0030 H 1 UNK 0.0525 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 10 1 9 6 7 1 10 7 8 am 11 8 9 2 @MOLECULE FDBF03990_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.0390 9.8160 -1.0200 C.3 1 UNK 0.0035 2 C1 13.4690 9.2260 -1.0520 C.3 1 UNK 0.0199 3 C2 13.1990 7.7180 -1.2100 C.3 1 UNK 0.0751 4 C3 11.9850 7.7220 -2.1510 C.3 1 UNK 0.0215 5 C4 11.1240 8.5850 -1.2160 C.3 1 UNK 0.0215 6 C5 11.1190 7.7480 0.0850 C.3 1 UNK 0.0931 7 N 12.5050 7.3220 0.0050 N.am 1 UNK -0.2842 8 C6 13.0760 6.6510 1.0370 C.2 1 UNK 0.2036 9 O 12.4040 6.3590 2.0150 O.2 1 UNK -0.2793 10 H 14.1350 6.3510 1.0520 H 1 UNK 0.1254 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 am 10 8 10 1 11 8 9 2 @MOLECULE FDBF03991_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 15.1200 -6.6680 1.8580 O.2 1 UNK -0.2646 2 C 14.4410 -6.8490 0.8600 C.2 1 UNK 0.3066 3 N 14.9810 -7.0530 -0.3630 N.am 1 UNK -0.2558 4 C1 16.4190 -7.0690 -0.5320 C.3 1 UNK 0.0629 5 C2 16.5700 -7.6050 -1.9700 C.3 1 UNK 0.0433 6 C3 15.1680 -7.6140 -2.6180 C.2 1 UNK -0.0086 7 C4 14.1400 -7.2720 -1.5220 C.2 1 UNK 0.0630 8 H 16.8440 -6.0550 -0.4810 H 1 UNK 0.0533 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 2 @MOLECULE FDBF03991_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.2120 3.4380 -2.2720 C.3 1 UNK 0.0061 2 C1 -6.9360 2.6920 -2.7240 C.3 1 UNK 0.0061 3 C2 -6.9850 3.3760 -1.3480 C.3 1 UNK 0.0385 4 C3 -6.9930 2.4350 -0.1350 C.2 1 UNK -0.0090 5 C4 -5.8840 3.0300 0.7550 C.2 1 UNK 0.0627 6 N -5.5250 4.2930 0.1150 N.am 1 UNK -0.2606 7 C5 -6.0910 4.6120 -1.1840 C.3 1 UNK 0.1019 8 C6 -4.6400 5.1260 0.7160 C.2 1 UNK 0.2074 9 O -4.1700 4.8690 1.8140 O.2 1 UNK -0.2789 10 H -4.3100 6.0570 0.2320 H 1 UNK 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 6 8 am 10 8 10 1 11 8 9 2 @MOLECULE FDBF03992_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9600 -1.2250 1.6710 O.2 1 UNK -0.2668 2 C 1.0360 -1.2230 0.8600 C.ar 1 UNK 0.2670 3 N 0.3930 -2.3860 0.4390 N.ar 1 UNK -0.2508 4 C1 -0.9710 -2.4420 0.0960 C.ar 1 UNK 0.3304 5 O1 -1.5970 -3.5030 0.2020 O.2 1 UNK -0.2464 6 N1 -1.5650 -1.2030 -0.2640 N.ar 1 UNK -0.3065 7 C2 -0.8020 -0.0260 -0.4240 C.ar 1 UNK 0.0667 8 C3 0.4910 0.0360 0.2530 C.ar 1 UNK 0.0890 9 C4 1.2350 1.1760 0.2980 C.ar 1 UNK 0.0845 10 N2 0.7400 2.3120 -0.3660 N.ar 1 UNK -0.2922 11 C5 -0.4140 2.3000 -1.1470 C.ar 1 UNK 0.2583 12 O2 -0.8340 3.2780 -1.7690 O.2 1 UNK -0.2673 13 C6 -1.1800 1.0110 -1.2090 C.ar 1 UNK 0.0501 14 C7 -2.2900 1.0280 -2.2320 C.3 1 UNK 0.0376 15 C8 1.4910 3.5680 -0.2790 C.3 1 UNK 0.1336 16 C9 1.0610 -3.6540 0.7250 C.3 1 UNK 0.0929 17 C10 1.3310 -4.6090 -0.3750 C.3 1 UNK 0.0247 18 C11 2.4580 -3.8690 0.2820 C.3 1 UNK 0.0247 19 H -2.6650 -1.1890 -0.2910 H 1 UNK 0.1704 @BOND 1 1 2 2 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 3 16 1 6 4 6 ar 7 4 5 2 8 6 7 ar 9 6 19 1 10 7 13 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 10 15 1 16 11 12 2 17 11 13 ar 18 13 14 1 19 16 17 1 20 16 18 1 21 17 18 1 @MOLECULE FDBF03992_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9600 -1.2250 1.6710 O.2 1 UNK -0.2668 2 C 1.0360 -1.2230 0.8600 C.ar 1 UNK 0.2664 3 N 0.3930 -2.3860 0.4390 N.ar 1 UNK -0.2492 4 C1 -0.9710 -2.4420 0.0960 C.ar 1 UNK 0.3523 5 O1 -1.5970 -3.5030 0.2020 O.2 1 UNK -0.2444 6 N1 -1.5650 -1.2030 -0.2640 N.ar 1 UNK -0.1922 7 C2 -0.8020 -0.0260 -0.4240 C.ar 1 UNK 0.0919 8 C3 0.4910 0.0360 0.2530 C.ar 1 UNK 0.0817 9 C4 1.2350 1.1760 0.2980 C.ar 1 UNK 0.0232 10 N2 0.7400 2.3120 -0.3660 N.ar 1 UNK -0.3007 11 C5 -0.4140 2.3000 -1.1470 C.ar 1 UNK 0.2579 12 O2 -0.8340 3.2780 -1.7690 O.2 1 UNK -0.2673 13 C6 -1.1800 1.0110 -1.2090 C.ar 1 UNK 0.0522 14 C7 -2.2900 1.0280 -2.2320 C.3 1 UNK 0.0376 15 C8 1.4910 3.5680 -0.2790 C.3 1 UNK 0.1329 16 C9 1.0610 -3.6540 0.7250 C.3 1 UNK 0.0929 17 C10 1.3310 -4.6090 -0.3750 C.3 1 UNK 0.0247 18 C11 2.4580 -3.8690 0.2820 C.3 1 UNK 0.0247 19 H 2.2060 1.2280 0.8120 H 1 UNK 0.0818 @BOND 1 1 2 2 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 3 16 1 6 4 6 ar 7 4 5 2 8 6 7 ar 9 7 13 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 19 1 14 10 11 ar 15 10 15 1 16 11 12 2 17 11 13 ar 18 13 14 1 19 16 17 1 20 16 18 1 21 17 18 1 @MOLECULE FDBF03992_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9600 -1.2250 1.6710 O.2 1 UNK -0.2670 2 C 1.0360 -1.2230 0.8600 C.ar 1 UNK 0.2639 3 N 0.3930 -2.3860 0.4390 N.ar 1 UNK -0.2730 4 C1 -0.9710 -2.4420 0.0960 C.ar 1 UNK 0.3491 5 O1 -1.5970 -3.5030 0.2020 O.2 1 UNK -0.2446 6 N1 -1.5650 -1.2030 -0.2640 N.ar 1 UNK -0.1924 7 C2 -0.8020 -0.0260 -0.4240 C.ar 1 UNK 0.0926 8 C3 0.4910 0.0360 0.2530 C.ar 1 UNK 0.0909 9 C4 1.2350 1.1760 0.2980 C.ar 1 UNK 0.0846 10 N2 0.7400 2.3120 -0.3660 N.ar 1 UNK -0.2922 11 C5 -0.4140 2.3000 -1.1470 C.ar 1 UNK 0.2584 12 O2 -0.8340 3.2780 -1.7690 O.2 1 UNK -0.2673 13 C6 -1.1800 1.0110 -1.2090 C.ar 1 UNK 0.0522 14 C7 -2.2900 1.0280 -2.2320 C.3 1 UNK 0.0376 15 C8 1.4910 3.5680 -0.2790 C.3 1 UNK 0.1336 16 H 0.8960 -3.3400 0.6540 H 1 UNK 0.1735 @BOND 1 1 2 2 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 3 16 1 6 4 6 ar 7 4 5 2 8 6 7 ar 9 7 13 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 15 1 15 11 12 2 16 11 13 ar 17 13 14 1 @MOLECULE FDBF03992_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9600 -1.2250 1.6710 O.2 1 UNK -0.2650 2 C 1.0360 -1.2230 0.8600 C.ar 1 UNK 0.2858 3 N 0.3930 -2.3860 0.4390 N.ar 1 UNK -0.1533 4 C1 -0.9710 -2.4420 0.0960 C.ar 1 UNK 0.3495 5 O1 -1.5970 -3.5030 0.2020 O.2 1 UNK -0.2446 6 N1 -1.5650 -1.2030 -0.2640 N.ar 1 UNK -0.3051 7 C2 -0.8020 -0.0260 -0.4240 C.ar 1 UNK 0.0668 8 C3 0.4910 0.0360 0.2530 C.ar 1 UNK 0.0907 9 C4 1.2350 1.1760 0.2980 C.ar 1 UNK 0.0846 10 N2 0.7400 2.3120 -0.3660 N.ar 1 UNK -0.2922 11 C5 -0.4140 2.3000 -1.1470 C.ar 1 UNK 0.2583 12 O2 -0.8340 3.2780 -1.7690 O.2 1 UNK -0.2673 13 C6 -1.1800 1.0110 -1.2090 C.ar 1 UNK 0.0501 14 C7 -2.2900 1.0280 -2.2320 C.3 1 UNK 0.0376 15 C8 1.4910 3.5680 -0.2790 C.3 1 UNK 0.1336 16 H -2.6650 -1.1890 -0.2910 H 1 UNK 0.1705 @BOND 1 1 2 2 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 6 ar 6 4 5 2 7 6 7 ar 8 6 16 1 9 7 13 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 15 1 15 11 12 2 16 11 13 ar 17 13 14 1 @MOLECULE FDBF03993_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3900 -0.9210 -0.3830 C.2 1 UNK -0.0352 2 C1 -1.2520 -0.4670 -1.3050 C.2 1 UNK -0.0574 3 O 1.6700 -4.6450 1.0010 O.3 1 UNK -0.4523 4 C2 0.9300 -3.4070 0.9570 C.3 1 UNK 0.1697 5 C3 1.2150 -2.8590 -0.4420 C.3 1 UNK 0.0547 6 C4 1.0100 -1.3520 -0.7030 C.3 1 UNK 0.0254 7 C5 2.0820 -0.4640 -0.0210 C.3 1 UNK 0.0042 8 C6 3.4970 -0.9320 -0.4320 C.3 1 UNK 0.0009 9 C7 3.7160 -2.3990 -0.0590 C.3 1 UNK 0.0112 10 C8 2.6550 -3.3160 -0.6630 C.3 1 UNK 0.1028 11 C9 2.6720 -4.6280 0.0720 C.2 1 UNK 0.3164 12 O1 3.4810 -5.5280 -0.0930 O.2 1 UNK -0.2501 13 C10 4.5840 -0.0560 0.2070 C.3 1 UNK 0.0000 14 C11 4.3930 1.4230 -0.1350 C.3 1 UNK 0.0000 15 C12 2.9950 1.8970 0.2590 C.3 1 UNK 0.0000 16 C13 1.9060 1.0290 -0.3680 C.3 1 UNK 0.0003 17 C14 -0.5270 -3.7460 1.2360 C.3 1 UNK 0.0473 18 H -2.2820 -0.1370 -1.1030 H 1 UNK 0.0621 @BOND 1 1 2 2 2 1 6 1 3 2 18 1 4 3 11 1 5 3 4 1 6 4 5 1 7 4 17 1 8 5 6 1 9 5 10 1 10 6 7 1 11 7 8 1 12 7 16 1 13 8 9 1 14 8 13 1 15 9 10 1 16 10 11 1 17 11 12 2 18 13 14 1 19 14 15 1 20 15 16 1 @MOLECULE FDBF03993_H_2 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3900 -0.9210 -0.3830 C.2 1 UNK -0.0263 2 C1 -1.2520 -0.4670 -1.3050 C.2 1 UNK -0.0049 3 O 1.6700 -4.6450 1.0010 O.3 1 UNK -0.4523 4 C2 0.9300 -3.4070 0.9570 C.3 1 UNK 0.1697 5 C3 1.2150 -2.8590 -0.4420 C.3 1 UNK 0.0547 6 C4 1.0100 -1.3520 -0.7030 C.3 1 UNK 0.0260 7 C5 2.0820 -0.4640 -0.0210 C.3 1 UNK 0.0042 8 C6 3.4970 -0.9320 -0.4320 C.3 1 UNK 0.0006 9 C7 3.7160 -2.3990 -0.0590 C.3 1 UNK 0.0112 10 C8 2.6550 -3.3160 -0.6630 C.3 1 UNK 0.1028 11 C9 2.6720 -4.6280 0.0720 C.2 1 UNK 0.3164 12 O1 3.4810 -5.5280 -0.0930 O.2 1 UNK -0.2501 13 C10 4.5840 -0.0560 0.2070 C.3 1 UNK -0.0042 14 C11 4.3930 1.4230 -0.1350 C.3 1 UNK -0.0225 15 C12 2.9950 1.8970 0.2590 C.3 1 UNK -0.0042 16 C13 1.9060 1.0290 -0.3680 C.3 1 UNK 0.0000 17 C14 -0.5270 -3.7460 1.2360 C.3 1 UNK 0.0473 18 H 5.1630 2.0380 0.3530 H 1 UNK 0.0316 @BOND 1 1 2 2 2 1 6 1 3 3 11 1 4 3 4 1 5 4 5 1 6 4 17 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 7 16 1 12 8 9 1 13 8 13 1 14 9 10 1 15 10 11 1 16 11 12 2 17 13 14 1 18 14 15 1 19 14 18 1 20 15 16 1 @MOLECULE FDBF03994_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6700 -4.6450 1.0010 O.3 1 UNK -0.4523 2 C 0.9300 -3.4070 0.9570 C.3 1 UNK 0.1694 3 C1 1.2150 -2.8590 -0.4420 C.3 1 UNK 0.0507 4 C2 1.0100 -1.3520 -0.7030 C.3 1 UNK 0.0041 5 C3 2.0820 -0.4640 -0.0210 C.3 1 UNK 0.0001 6 C4 3.4970 -0.9320 -0.4320 C.3 1 UNK 0.0002 7 C5 3.7160 -2.3990 -0.0590 C.3 1 UNK 0.0112 8 C6 2.6550 -3.3160 -0.6630 C.3 1 UNK 0.1025 9 C7 2.6720 -4.6280 0.0720 C.2 1 UNK 0.3164 10 O1 3.4810 -5.5280 -0.0930 O.2 1 UNK -0.2501 11 C8 4.5840 -0.0560 0.2070 C.3 1 UNK -0.0042 12 C9 4.3930 1.4230 -0.1350 C.3 1 UNK -0.0225 13 C10 2.9950 1.8970 0.2590 C.3 1 UNK -0.0042 14 C11 1.9060 1.0290 -0.3680 C.3 1 UNK -0.0003 15 C12 -0.5270 -3.7460 1.2360 C.3 1 UNK 0.0473 16 H 5.1630 2.0380 0.3530 H 1 UNK 0.0316 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 2 15 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 5 14 1 10 6 7 1 11 6 11 1 12 7 8 1 13 8 9 1 14 9 10 2 15 11 12 1 16 12 13 1 17 12 16 1 18 13 14 1 @MOLECULE FDBF03994_H_2 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6700 -4.6450 1.0010 O.3 1 UNK -0.4523 2 C 0.9300 -3.4070 0.9570 C.3 1 UNK 0.1691 3 C1 1.2150 -2.8590 -0.4420 C.3 1 UNK 0.0468 4 C2 1.0100 -1.3520 -0.7030 C.3 1 UNK -0.0184 5 C3 2.0820 -0.4640 -0.0210 C.3 1 UNK -0.0038 6 C4 3.4970 -0.9320 -0.4320 C.3 1 UNK 0.0002 7 C5 3.7160 -2.3990 -0.0590 C.3 1 UNK 0.0112 8 C6 2.6550 -3.3160 -0.6630 C.3 1 UNK 0.1022 9 C7 2.6720 -4.6280 0.0720 C.2 1 UNK 0.3164 10 O1 3.4810 -5.5280 -0.0930 O.2 1 UNK -0.2501 11 C8 4.5840 -0.0560 0.2070 C.3 1 UNK 0.0000 12 C9 4.3930 1.4230 -0.1350 C.3 1 UNK -0.0000 13 C10 2.9950 1.8970 0.2590 C.3 1 UNK -0.0000 14 C11 1.9060 1.0290 -0.3680 C.3 1 UNK -0.0003 15 C12 -0.5270 -3.7460 1.2360 C.3 1 UNK 0.0473 16 H -0.0170 -1.0360 -0.4680 H 1 UNK 0.0317 @BOND 1 1 9 1 2 1 2 1 3 2 3 1 4 2 15 1 5 3 4 1 6 3 8 1 7 4 16 1 8 4 5 1 9 5 6 1 10 5 14 1 11 6 7 1 12 6 11 1 13 7 8 1 14 8 9 1 15 9 10 2 16 11 12 1 17 12 13 1 18 13 14 1 @MOLECULE FDBF03995_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.9470 0.8280 -1.3480 N.ar 1 UNK -0.1484 2 N1 -3.9810 0.9630 -2.6840 N.ar 1 UNK -0.1447 3 C -4.0250 2.2930 -2.8030 C.ar 1 UNK 0.1446 4 C1 -4.0150 2.8850 -1.5320 C.ar 1 UNK 0.1446 5 N2 -3.9650 1.9370 -0.5910 N.ar 1 UNK -0.1447 6 C2 -3.2630 -0.6230 0.4650 C.ar 1 UNK -0.0259 7 C3 -3.8940 -0.4270 -0.7640 C.ar 1 UNK 0.0951 8 C4 -4.4840 -1.5040 -1.4250 C.ar 1 UNK 0.0200 9 C5 -4.4440 -2.7770 -0.8570 C.ar 1 UNK -0.0027 10 C6 -3.8140 -2.9730 0.3720 C.ar 1 UNK -0.0224 11 C7 -3.2240 -1.8960 1.0330 C.ar 1 UNK -0.0111 12 C8 -3.7710 -4.3350 0.9790 C.3 1 UNK 0.0310 13 H -2.7900 0.2080 1.0080 H 1 UNK 0.0646 @BOND 1 1 2 ar 2 1 7 1 3 1 5 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 7 ar 8 6 13 1 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 12 1 14 10 11 ar @MOLECULE FDBF03996_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3560 1.0960 1.9750 O.2 1 UNK -0.2699 2 C -2.6310 0.4850 1.1900 C.2 1 UNK 0.2490 3 N -1.2760 0.7660 0.9380 N.am 1 UNK -0.2762 4 C1 -0.6670 1.9030 1.6590 C.3 1 UNK 0.0771 5 C2 0.8460 1.7970 1.9420 C.3 1 UNK 0.0369 6 C3 1.2840 0.4280 2.4700 C.3 1 UNK 0.0703 7 N1 1.5580 -0.4740 1.3430 N.3 1 UNK -0.2960 8 C4 0.3820 -1.0660 0.6990 C.3 1 UNK 0.0904 9 C5 -0.4480 0.0040 -0.0150 C.3 1 UNK 0.1107 10 C6 -0.9670 3.2110 0.9190 C.3 1 UNK 0.0216 11 C7 -3.2630 -0.6230 0.4650 C.ar 1 UNK 0.0533 12 C8 -3.8940 -0.4270 -0.7640 C.ar 1 UNK 0.0045 13 C9 -4.4840 -1.5040 -1.4250 C.ar 1 UNK -0.0002 14 C10 -4.4440 -2.7770 -0.8570 C.ar 1 UNK -0.0043 15 C11 -3.8140 -2.9730 0.3720 C.ar 1 UNK -0.0217 16 C12 -3.2240 -1.8960 1.0330 C.ar 1 UNK 0.0003 17 C13 -3.7710 -4.3350 0.9790 C.3 1 UNK 0.0310 18 H 2.5340 -0.4530 0.8360 H 1 UNK 0.1233 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 18 1 12 8 9 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 17 1 19 15 16 ar @MOLECULE FDBF03996_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3560 1.0960 1.9750 O.2 1 UNK -0.2699 2 C -2.6310 0.4850 1.1900 C.2 1 UNK 0.2484 3 N -1.2760 0.7660 0.9380 N.am 1 UNK -0.2762 4 C1 -0.6670 1.9030 1.6590 C.3 1 UNK 0.0772 5 C2 0.8460 1.7970 1.9420 C.3 1 UNK 0.0386 6 C3 1.2840 0.4280 2.4700 C.3 1 UNK 0.0905 7 N1 1.5580 -0.4740 1.3430 N.3 1 UNK -0.2162 8 C4 0.3820 -1.0660 0.6990 C.3 1 UNK 0.1101 9 C5 -0.4480 0.0040 -0.0150 C.3 1 UNK 0.1124 10 C6 -0.9670 3.2110 0.9190 C.3 1 UNK 0.0216 11 C7 -3.2630 -0.6230 0.4650 C.ar 1 UNK 0.0455 12 C8 -3.8940 -0.4270 -0.7640 C.ar 1 UNK -0.0407 13 C9 -4.4840 -1.5040 -1.4250 C.ar 1 UNK -0.0085 14 C10 -4.4440 -2.7770 -0.8570 C.ar 1 UNK -0.0049 15 C11 -3.8140 -2.9730 0.3720 C.ar 1 UNK -0.0217 16 C12 -3.2240 -1.8960 1.0330 C.ar 1 UNK -0.0003 17 C13 -3.7710 -4.3350 0.9790 C.3 1 UNK 0.0310 18 H -3.9360 0.5700 -1.2280 H 1 UNK 0.0631 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 12 18 1 16 13 14 ar 17 14 15 ar 18 15 17 1 19 15 16 ar @MOLECULE FDBF03997_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 7.9360 -0.8750 -2.5470 Cl 1 UNK -0.0822 2 C 6.7110 -0.4400 -1.4140 C.ar 1 UNK 0.0594 3 C1 5.4730 -1.0960 -1.4560 C.ar 1 UNK 0.0337 4 C2 4.4970 -0.7230 -0.5210 C.ar 1 UNK 0.1191 5 N 3.2150 -1.1730 -0.3160 N.ar 1 UNK -0.2155 6 C3 2.7980 -0.4470 0.6990 C.ar 1 UNK 0.1831 7 O 3.6970 0.4530 1.1890 O.2 1 UNK -0.4418 8 C4 4.7950 0.2730 0.3980 C.ar 1 UNK 0.1641 9 C5 6.0090 0.9450 0.4700 C.ar 1 UNK 0.0400 10 C6 6.9710 0.5600 -0.4690 C.ar 1 UNK 0.0146 11 H 1.8230 -0.4680 1.2060 H 1 UNK 0.1255 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 5 ar 6 4 8 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF03998_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3560 1.0960 1.9750 O.2 1 UNK -0.2649 2 C -2.6310 0.4850 1.1900 C.2 1 UNK 0.3029 3 N -1.2760 0.7660 0.9380 N.am 1 UNK -0.2725 4 C1 -0.6670 1.9030 1.6590 C.3 1 UNK 0.0773 5 C2 0.8460 1.7970 1.9420 C.3 1 UNK 0.0369 6 C3 1.2840 0.4280 2.4700 C.3 1 UNK 0.0703 7 N1 1.5580 -0.4740 1.3430 N.3 1 UNK -0.2960 8 C4 0.3820 -1.0660 0.6990 C.3 1 UNK 0.0904 9 C5 -0.4480 0.0040 -0.0150 C.3 1 UNK 0.1108 10 C6 -0.9670 3.2110 0.9190 C.3 1 UNK 0.0216 11 H 2.5340 -0.4530 0.8360 H 1 UNK 0.1233 @BOND 1 1 2 2 2 2 3 am 3 3 9 1 4 3 4 1 5 4 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 1 @MOLECULE FDBF03998_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3560 1.0960 1.9750 O.2 1 UNK -0.2793 2 C -2.6310 0.4850 1.1900 C.2 1 UNK 0.2037 3 N -1.2760 0.7660 0.9380 N.am 1 UNK -0.2827 4 C1 -0.6670 1.9030 1.6590 C.3 1 UNK 0.0766 5 C2 0.8460 1.7970 1.9420 C.3 1 UNK 0.0386 6 C3 1.2840 0.4280 2.4700 C.3 1 UNK 0.0905 7 N1 1.5580 -0.4740 1.3430 N.3 1 UNK -0.2162 8 C4 0.3820 -1.0660 0.6990 C.3 1 UNK 0.1101 9 C5 -0.4480 0.0040 -0.0150 C.3 1 UNK 0.1118 10 C6 -0.9670 3.2110 0.9190 C.3 1 UNK 0.0215 11 H -3.1050 -0.3450 0.6460 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF03999_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1640 -0.7350 -0.7570 O.3 1 UNK -0.4765 2 C -1.6980 1.4540 -1.2450 C.ar 1 UNK -0.0449 3 C1 -2.8030 2.0580 -0.6710 C.ar 1 UNK -0.0052 4 C2 -3.9740 1.3180 -0.5060 C.ar 1 UNK 0.0363 5 C3 -4.0210 -0.0140 -0.9170 C.ar 1 UNK 0.1385 6 C4 -2.8970 -0.6060 -1.4940 C.ar 1 UNK 0.0363 7 C5 -1.7260 0.1340 -1.6590 C.ar 1 UNK -0.0052 8 O1 -7.0790 -2.7760 0.4130 O.3 1 UNK -0.3498 9 C6 -5.7790 -2.3710 0.8770 C.3 1 UNK 0.1855 10 C7 -5.6490 -0.8930 0.5720 C.3 1 UNK 0.1978 11 C8 -7.0790 -0.4200 0.6580 C.3 1 UNK 0.0782 12 C9 -7.8400 -1.6040 0.0960 C.3 1 UNK 0.1461 13 H -0.7750 2.0380 -1.3740 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 10 1 3 2 7 ar 4 2 13 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @MOLECULE FDBF04000_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1640 -0.7350 -0.7570 O.3 1 UNK -0.4765 2 C -0.4270 2.2570 -1.4230 C.3 1 UNK 0.0002 3 C1 -1.6980 1.4540 -1.2450 C.ar 1 UNK -0.0262 4 C2 -2.8030 2.0580 -0.6710 C.ar 1 UNK -0.0015 5 C3 -3.9740 1.3180 -0.5060 C.ar 1 UNK 0.0366 6 C4 -4.0210 -0.0140 -0.9170 C.ar 1 UNK 0.1385 7 C5 -2.8970 -0.6060 -1.4940 C.ar 1 UNK 0.0366 8 C6 -1.7260 0.1340 -1.6590 C.ar 1 UNK -0.0015 9 O1 -7.0790 -2.7760 0.4130 O.3 1 UNK -0.3498 10 C7 -5.7790 -2.3710 0.8770 C.3 1 UNK 0.1855 11 C8 -5.6490 -0.8930 0.5720 C.3 1 UNK 0.1978 12 C9 -7.0790 -0.4200 0.6580 C.3 1 UNK 0.0782 13 C10 -7.8400 -1.6040 0.0960 C.3 1 UNK 0.1461 14 H 0.2590 2.2000 -0.5650 H 1 UNK 0.0361 @BOND 1 1 6 1 2 1 11 1 3 2 3 1 4 2 14 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 13 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 @MOLECULE FDBF04001_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6020 -3.1720 1.1380 O.3 1 UNK -0.4684 2 C -1.2330 -2.3300 0.1220 C.ar 1 UNK 0.1721 3 C1 0.1150 -1.9770 0.0450 C.ar 1 UNK 0.0379 4 C2 0.5550 -1.1390 -0.9790 C.ar 1 UNK 0.0070 5 C3 -0.3500 -0.6520 -1.9230 C.ar 1 UNK 0.0012 6 C4 -1.7000 -0.9930 -1.8390 C.ar 1 UNK 0.0398 7 C5 -2.1440 -1.8200 -0.8070 C.ar 1 UNK 0.1724 8 O1 -3.4840 -2.1030 -0.7650 O.3 1 UNK -0.4684 9 C6 -3.8740 -2.6530 0.4960 C.3 1 UNK 0.2526 10 C7 -2.8990 -3.7330 0.9220 C.3 1 UNK 0.2526 11 O2 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.2229 12 C8 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.1531 13 H 2.2740 0.1810 -0.5550 H 1 UNK 0.0710 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 12 1 8 5 6 ar 9 6 7 ar 10 7 8 1 11 8 9 1 12 9 10 1 13 11 12 1 14 12 13 1 @MOLECULE FDBF04002_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 0.5630 -0.3470 C.3 1 UNK 0.0113 2 O -1.6020 -3.1720 1.1380 O.3 1 UNK -0.4684 3 C1 -1.2330 -2.3300 0.1220 C.ar 1 UNK 0.1721 4 C2 0.1150 -1.9770 0.0450 C.ar 1 UNK 0.0382 5 C3 0.5550 -1.1390 -0.9790 C.ar 1 UNK 0.0106 6 C4 -0.3500 -0.6520 -1.9230 C.ar 1 UNK 0.0015 7 C5 -1.7000 -0.9930 -1.8390 C.ar 1 UNK 0.0398 8 C6 -2.1440 -1.8200 -0.8070 C.ar 1 UNK 0.1724 9 O1 -3.4840 -2.1030 -0.7650 O.3 1 UNK -0.4684 10 C7 -3.8740 -2.6530 0.4960 C.3 1 UNK 0.2526 11 C8 -2.8990 -3.7330 0.9220 C.3 1 UNK 0.2526 12 O2 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.2186 13 C9 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.1701 14 H 1.7600 1.4030 -0.6840 H 1 UNK 0.0342 @BOND 1 1 13 1 2 1 14 1 3 2 3 1 4 2 11 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 13 1 10 6 7 ar 11 7 8 ar 12 8 9 1 13 9 10 1 14 10 11 1 15 12 13 1 @MOLECULE FDBF04003_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 0.5630 -0.3470 C.3 1 UNK 0.0901 2 C1 3.8680 0.9470 -0.4630 C.3 1 UNK 0.0896 3 N 4.7390 -0.0410 0.1560 N.3 1 UNK -0.2715 4 C2 4.4390 -0.2380 1.5740 C.3 1 UNK 0.0722 5 C3 5.6700 -0.9750 2.0830 C.3 1 UNK 0.0188 6 C4 6.7930 -0.5830 1.1280 C.3 1 UNK 0.0188 7 C5 6.1470 0.3540 0.1180 C.3 1 UNK 0.0722 8 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2633 9 C6 0.6970 2.3460 0.0540 C.2 1 UNK 0.3198 10 N1 1.5640 1.6660 -0.7900 N.am 1 UNK -0.2024 11 H 2.1130 -0.3740 -0.8560 H 1 UNK 0.0558 @BOND 1 1 11 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 2 11 9 10 am @MOLECULE FDBF04003_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 0.5630 -0.3470 C.3 1 UNK 0.1321 2 C1 3.8680 0.9470 -0.4630 C.3 1 UNK 0.0958 3 N 4.7390 -0.0410 0.1560 N.3 1 UNK -0.2712 4 C2 4.4390 -0.2380 1.5740 C.3 1 UNK 0.0722 5 C3 5.6700 -0.9750 2.0830 C.3 1 UNK 0.0188 6 C4 6.7930 -0.5830 1.1280 C.3 1 UNK 0.0188 7 C5 6.1470 0.3540 0.1180 C.3 1 UNK 0.0722 8 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2778 9 C6 0.6970 2.3460 0.0540 C.2 1 UNK 0.2195 10 N1 1.5640 1.6660 -0.7900 N.am 1 UNK -0.2073 11 H 0.1650 3.1500 -0.4760 H 1 UNK 0.1269 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 2 10 9 10 am 11 9 11 1 @MOLECULE FDBF04004_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 0.5630 -0.3470 C.3 1 UNK 0.0124 2 C1 3.8680 0.9470 -0.4630 C.3 1 UNK -0.0016 3 O -1.6020 -3.1720 1.1380 O.3 1 UNK -0.4684 4 C2 -1.2330 -2.3300 0.1220 C.ar 1 UNK 0.1721 5 C3 0.1150 -1.9770 0.0450 C.ar 1 UNK 0.0382 6 C4 0.5550 -1.1390 -0.9790 C.ar 1 UNK 0.0106 7 C5 -0.3500 -0.6520 -1.9230 C.ar 1 UNK 0.0015 8 C6 -1.7000 -0.9930 -1.8390 C.ar 1 UNK 0.0398 9 C7 -2.1440 -1.8200 -0.8070 C.ar 1 UNK 0.1724 10 O1 -3.4840 -2.1030 -0.7650 O.3 1 UNK -0.4684 11 C8 -3.8740 -2.6530 0.4960 C.3 1 UNK 0.2526 12 C9 -2.8990 -3.7330 0.9220 C.3 1 UNK 0.2526 13 O2 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.2186 14 C10 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.1704 15 H 1.7600 1.4030 -0.6840 H 1 UNK 0.0344 @BOND 1 1 14 1 2 1 15 1 3 1 2 1 4 3 4 1 5 3 12 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 14 1 11 7 8 ar 12 8 9 ar 13 9 10 1 14 10 11 1 15 11 12 1 16 13 14 1 @MOLECULE FDBF04004_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 0.5630 -0.3470 C.3 1 UNK 0.0330 2 C1 3.8680 0.9470 -0.4630 C.3 1 UNK -0.0234 3 O -1.6020 -3.1720 1.1380 O.3 1 UNK -0.4684 4 C2 -1.2330 -2.3300 0.1220 C.ar 1 UNK 0.1721 5 C3 0.1150 -1.9770 0.0450 C.ar 1 UNK 0.0382 6 C4 0.5550 -1.1390 -0.9790 C.ar 1 UNK 0.0109 7 C5 -0.3500 -0.6520 -1.9230 C.ar 1 UNK 0.0015 8 C6 -1.7000 -0.9930 -1.8390 C.ar 1 UNK 0.0398 9 C7 -2.1440 -1.8200 -0.8070 C.ar 1 UNK 0.1724 10 O1 -3.4840 -2.1030 -0.7650 O.3 1 UNK -0.4684 11 C8 -3.8740 -2.6530 0.4960 C.3 1 UNK 0.2526 12 C9 -2.8990 -3.7330 0.9220 C.3 1 UNK 0.2526 13 O2 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.2183 14 C10 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.1740 15 H 4.5270 0.2010 0.0050 H 1 UNK 0.0313 @BOND 1 1 14 1 2 1 2 1 3 2 15 1 4 3 4 1 5 3 12 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 14 1 11 7 8 ar 12 8 9 ar 13 9 10 1 14 10 11 1 15 11 12 1 16 13 14 1 @MOLECULE FDBF04005_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8110 -0.0220 -0.9730 C.3 1 UNK 0.0459 2 O 1.3270 0.2520 -2.0470 O.3 1 UNK -0.2277 3 C1 0.7280 0.0320 -0.7520 C.3 1 UNK 0.1321 4 N -3.0430 -0.4350 -0.0580 N.3 1 UNK -0.2726 5 C2 -3.8680 -0.8390 1.0800 C.3 1 UNK 0.0721 6 C3 -5.2660 -0.4100 0.6580 C.3 1 UNK 0.0188 7 C4 -5.0500 0.7220 -0.3430 C.3 1 UNK 0.0188 8 C5 -3.5410 0.8860 -0.4380 C.3 1 UNK 0.0721 9 C6 -1.6230 -0.4230 0.2620 C.3 1 UNK 0.0744 10 H 1.0120 0.9000 -0.1390 H 1 UNK 0.0662 @BOND 1 1 3 1 2 1 9 1 3 2 3 1 4 3 10 1 5 4 8 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF04005_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3850 0.5630 -0.3470 C.3 1 UNK 0.0267 2 C1 3.8680 0.9470 -0.4630 C.3 1 UNK 0.0704 3 N 4.7390 -0.0410 0.1560 N.3 1 UNK -0.2729 4 C2 4.4390 -0.2380 1.5740 C.3 1 UNK 0.0721 5 C3 5.6700 -0.9750 2.0830 C.3 1 UNK 0.0188 6 C4 6.7930 -0.5830 1.1280 C.3 1 UNK 0.0188 7 C5 6.1470 0.3540 0.1180 C.3 1 UNK 0.0721 8 O 2.3860 -0.6680 -2.4400 O.3 1 UNK -0.2207 9 C6 2.0020 -0.7560 -1.0630 C.3 1 UNK 0.1792 10 H 1.7600 1.4030 -0.6840 H 1 UNK 0.0355 @BOND 1 1 9 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 7 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 8 9 1 @MOLECULE FDBF04006_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0380 3.4550 -0.6780 C.3 1 UNK 0.0609 2 C1 2.3850 0.5630 -0.3470 C.3 1 UNK 0.1324 3 C2 3.8680 0.9470 -0.4630 C.3 1 UNK 0.0958 4 N 4.7390 -0.0410 0.1560 N.3 1 UNK -0.2712 5 C3 4.4390 -0.2380 1.5740 C.3 1 UNK 0.0722 6 C4 5.6700 -0.9750 2.0830 C.3 1 UNK 0.0188 7 C5 6.7930 -0.5830 1.1280 C.3 1 UNK 0.0188 8 C6 6.1470 0.3540 0.1180 C.3 1 UNK 0.0722 9 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2737 10 C7 0.6970 2.3460 0.0540 C.2 1 UNK 0.2371 11 N1 1.5640 1.6660 -0.7900 N.am 1 UNK -0.2042 12 H -1.0360 3.6470 -0.2570 H 1 UNK 0.0410 @BOND 1 1 12 1 2 1 10 1 3 2 11 1 4 2 3 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 2 12 10 11 am @MOLECULE FDBF04006_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0380 3.4550 -0.6780 C.3 1 UNK 0.0964 2 C1 2.3850 0.5630 -0.3470 C.3 1 UNK 0.0896 3 C2 3.8680 0.9470 -0.4630 C.3 1 UNK 0.0896 4 N 4.7390 -0.0410 0.1560 N.3 1 UNK -0.2715 5 C3 4.4390 -0.2380 1.5740 C.3 1 UNK 0.0722 6 C4 5.6700 -0.9750 2.0830 C.3 1 UNK 0.0188 7 C5 6.7930 -0.5830 1.1280 C.3 1 UNK 0.0188 8 C6 6.1470 0.3540 0.1180 C.3 1 UNK 0.0722 9 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2733 10 C7 0.6970 2.3460 0.0540 C.2 1 UNK 0.2416 11 N1 1.5640 1.6660 -0.7900 N.am 1 UNK -0.2100 12 H 2.1130 -0.3740 -0.8560 H 1 UNK 0.0558 @BOND 1 1 10 1 2 2 12 1 3 2 11 1 4 2 3 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 2 12 10 11 am @MOLECULE FDBF04007_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3530 -0.6900 0.2410 N.3 1 UNK -0.2714 2 C 2.7690 -0.1720 -1.0740 C.3 1 UNK 0.0765 3 C1 4.2920 -0.1040 -1.2810 C.3 1 UNK 0.0394 4 C2 5.0230 0.0220 0.0240 C.2 1 UNK -0.0415 5 C3 4.6550 -1.0060 1.0630 C.3 1 UNK 0.0394 6 C4 3.3010 -1.6730 0.7680 C.3 1 UNK 0.0765 7 C5 5.9010 1.0050 0.2720 C.2 1 UNK -0.0090 8 O 0.3030 0.3100 -1.5500 O.3 1 UNK -0.2263 9 C6 -0.0400 -0.1140 -0.2220 C.3 1 UNK 0.1452 10 C7 0.9950 -1.2220 0.1890 C.3 1 UNK 0.0840 11 C8 0.9980 -2.4290 -0.7600 C.3 1 UNK 0.0197 12 H 0.0370 0.7590 0.4430 H 1 UNK 0.0675 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 2 7 4 5 1 8 5 6 1 9 8 9 1 10 9 10 1 11 9 12 1 12 10 11 1 @MOLECULE FDBF04008_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3530 -0.6900 0.2410 N.3 1 UNK -0.2714 2 C 2.7690 -0.1720 -1.0740 C.3 1 UNK 0.0765 3 C1 4.2920 -0.1040 -1.2810 C.3 1 UNK 0.0394 4 C2 5.0230 0.0220 0.0240 C.2 1 UNK -0.0415 5 C3 4.6550 -1.0060 1.0630 C.3 1 UNK 0.0394 6 C4 3.3010 -1.6730 0.7680 C.3 1 UNK 0.0765 7 C5 5.9010 1.0050 0.2720 C.2 1 UNK -0.0090 8 O 0.3030 0.3100 -1.5500 O.3 1 UNK -0.2285 9 C6 -0.0400 -0.1140 -0.2220 C.3 1 UNK 0.1219 10 C7 0.0690 1.1240 0.7220 C.3 1 UNK 0.0300 11 C8 0.9950 -1.2220 0.1890 C.3 1 UNK 0.0819 12 C9 0.9980 -2.4290 -0.7600 C.3 1 UNK 0.0196 13 H -1.0630 -0.5160 -0.2140 H 1 UNK 0.0653 @BOND 1 1 2 1 2 1 11 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 2 7 4 5 1 8 5 6 1 9 8 9 1 10 9 13 1 11 9 11 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF04008_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3530 -0.6900 0.2410 N.3 1 UNK -0.2711 2 C 2.7690 -0.1720 -1.0740 C.3 1 UNK 0.0765 3 C1 4.2920 -0.1040 -1.2810 C.3 1 UNK 0.0394 4 C2 5.0230 0.0220 0.0240 C.2 1 UNK -0.0415 5 C3 4.6550 -1.0060 1.0630 C.3 1 UNK 0.0394 6 C4 3.3010 -1.6730 0.7680 C.3 1 UNK 0.0765 7 C5 5.9010 1.0050 0.2720 C.2 1 UNK -0.0090 8 O 0.3030 0.3100 -1.5500 O.3 1 UNK -0.2221 9 C6 -0.0400 -0.1140 -0.2220 C.3 1 UNK 0.1623 10 C7 0.0690 1.1240 0.7220 C.3 1 UNK 0.0080 11 C8 0.9950 -1.2220 0.1890 C.3 1 UNK 0.0878 12 C9 0.9980 -2.4290 -0.7600 C.3 1 UNK 0.0200 13 H -0.6130 1.9540 0.4830 H 1 UNK 0.0339 @BOND 1 1 2 1 2 1 11 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 2 7 4 5 1 8 5 6 1 9 8 9 1 10 9 11 1 11 9 10 1 12 10 13 1 13 11 12 1 @MOLECULE FDBF04009_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3530 -0.6900 0.2410 N.3 1 UNK -0.2969 2 C 2.7690 -0.1720 -1.0740 C.3 1 UNK 0.0730 3 C1 4.2920 -0.1040 -1.2810 C.3 1 UNK 0.0391 4 C2 5.0230 0.0220 0.0240 C.2 1 UNK -0.0415 5 C3 4.6550 -1.0060 1.0630 C.3 1 UNK 0.0391 6 C4 3.3010 -1.6730 0.7680 C.3 1 UNK 0.0730 7 C5 5.9010 1.0050 0.2720 C.2 1 UNK -0.0090 8 H 1.3290 -1.0910 0.2010 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 8 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 2 7 4 5 1 8 5 6 1 @MOLECULE FDBF04010_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.1140 1.4720 1.9280 F 1 UNK -0.2041 2 C -0.4290 1.0800 0.8440 C.ar 1 UNK 0.1414 3 C1 0.9540 1.2580 0.8090 C.ar 1 UNK 0.0446 4 C2 1.6880 0.8580 -0.3120 C.ar 1 UNK 0.0593 5 C3 1.0250 0.2770 -1.3980 C.ar 1 UNK 0.0152 6 C4 -0.3580 0.0990 -1.3630 C.ar 1 UNK 0.0036 7 C5 -1.0850 0.5000 -0.2420 C.ar 1 UNK 0.0291 8 N -4.4050 -1.0910 0.3400 N.ar 1 UNK -0.2522 9 C6 -3.0760 -0.8520 0.2840 C.ar 1 UNK 0.0981 10 C7 -2.5200 0.3140 -0.2110 C.ar 1 UNK 0.0213 11 C8 -3.3780 1.3000 -0.6800 C.ar 1 UNK 0.0025 12 C9 -4.7520 1.0920 -0.6390 C.ar 1 UNK 0.0106 13 C10 -5.2110 -0.1100 -0.1240 C.ar 1 UNK 0.0367 14 O 5.2150 1.5950 0.2110 O.3 1 UNK -0.4324 15 C11 5.3120 0.8140 -0.9880 C.3 1 UNK 0.2320 16 C12 3.8930 0.7540 -1.5120 C.3 1 UNK 0.1489 17 N1 3.0990 1.0400 -0.3480 N.am 1 UNK -0.2211 18 C13 3.9070 1.5970 0.6410 C.2 1 UNK 0.4088 19 O1 3.5950 2.0630 1.7280 O.2 1 UNK -0.2258 20 H -6.2900 -0.3160 -0.0750 H 1 UNK 0.0836 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 17 1 7 5 6 ar 8 6 7 ar 9 7 10 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 20 1 17 14 15 1 18 14 18 1 19 15 16 1 20 16 17 1 21 17 18 am 22 18 19 2 @MOLECULE FDBF04010_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.1140 1.4720 1.9280 F 1 UNK -0.2041 2 C -0.4290 1.0800 0.8440 C.ar 1 UNK 0.1414 3 C1 0.9540 1.2580 0.8090 C.ar 1 UNK 0.0446 4 C2 1.6880 0.8580 -0.3120 C.ar 1 UNK 0.0593 5 C3 1.0250 0.2770 -1.3980 C.ar 1 UNK 0.0152 6 C4 -0.3580 0.0990 -1.3630 C.ar 1 UNK 0.0036 7 C5 -1.0850 0.5000 -0.2420 C.ar 1 UNK 0.0291 8 N -4.4050 -1.0910 0.3400 N.ar 1 UNK -0.2423 9 C6 -3.0760 -0.8520 0.2840 C.ar 1 UNK 0.0989 10 C7 -2.5200 0.3140 -0.2110 C.ar 1 UNK 0.0213 11 C8 -3.3780 1.3000 -0.6800 C.ar 1 UNK 0.0032 12 C9 -4.7520 1.0920 -0.6390 C.ar 1 UNK 0.0207 13 C10 -5.2110 -0.1100 -0.1240 C.ar 1 UNK 0.0989 14 O 5.2150 1.5950 0.2110 O.3 1 UNK -0.4405 15 C11 5.3120 0.8140 -0.9880 C.3 1 UNK 0.1697 16 C12 3.8930 0.7540 -1.5120 C.3 1 UNK 0.1407 17 N1 3.0990 1.0400 -0.3480 N.am 1 UNK -0.2216 18 C13 3.9070 1.5970 0.6410 C.2 1 UNK 0.4084 19 O1 3.5950 2.0630 1.7280 O.2 1 UNK -0.2258 20 H 5.7220 -0.1750 -0.7360 H 1 UNK 0.0796 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 17 1 7 5 6 ar 8 6 7 ar 9 7 10 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 17 14 18 1 18 15 16 1 19 15 20 1 20 16 17 1 21 17 18 am 22 18 19 2 @MOLECULE FDBF04011_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.1140 1.4720 1.9280 F 1 UNK -0.2041 2 C -0.4290 1.0800 0.8440 C.ar 1 UNK 0.1414 3 C1 0.9540 1.2580 0.8090 C.ar 1 UNK 0.0446 4 C2 1.6880 0.8580 -0.3120 C.ar 1 UNK 0.0593 5 C3 1.0250 0.2770 -1.3980 C.ar 1 UNK 0.0152 6 C4 -0.3580 0.0990 -1.3630 C.ar 1 UNK 0.0036 7 C5 -1.0850 0.5000 -0.2420 C.ar 1 UNK 0.0291 8 N -4.4050 -1.0910 0.3400 N.ar 1 UNK -0.2522 9 C6 -3.0760 -0.8520 0.2840 C.ar 1 UNK 0.0981 10 C7 -2.5200 0.3140 -0.2110 C.ar 1 UNK 0.0213 11 C8 -3.3780 1.3000 -0.6800 C.ar 1 UNK 0.0025 12 C9 -4.7520 1.0920 -0.6390 C.ar 1 UNK 0.0106 13 C10 -5.2110 -0.1100 -0.1240 C.ar 1 UNK 0.0367 14 O 5.2150 1.5950 0.2110 O.3 1 UNK -0.4363 15 C11 5.3120 0.8140 -0.9880 C.3 1 UNK 0.1907 16 C12 3.8930 0.7540 -1.5120 C.3 1 UNK 0.1450 17 N1 3.0990 1.0400 -0.3480 N.am 1 UNK -0.2213 18 C13 3.9070 1.5970 0.6410 C.2 1 UNK 0.4087 19 O1 3.5950 2.0630 1.7280 O.2 1 UNK -0.2258 20 C14 5.8800 -0.5550 -0.6380 C.3 1 UNK 0.0493 21 H -6.2900 -0.3160 -0.0750 H 1 UNK 0.0836 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 17 1 7 5 6 ar 8 6 7 ar 9 7 10 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 21 1 17 14 15 1 18 14 18 1 19 15 16 1 20 15 20 1 21 16 17 1 22 17 18 am 23 18 19 2 @MOLECULE FDBF04011_H_2 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.1140 1.4720 1.9280 F 1 UNK -0.2041 2 C -0.4290 1.0800 0.8440 C.ar 1 UNK 0.1414 3 C1 0.9540 1.2580 0.8090 C.ar 1 UNK 0.0446 4 C2 1.6880 0.8580 -0.3120 C.ar 1 UNK 0.0593 5 C3 1.0250 0.2770 -1.3980 C.ar 1 UNK 0.0152 6 C4 -0.3580 0.0990 -1.3630 C.ar 1 UNK 0.0036 7 C5 -1.0850 0.5000 -0.2420 C.ar 1 UNK 0.0291 8 N -4.4050 -1.0910 0.3400 N.ar 1 UNK -0.2423 9 C6 -3.0760 -0.8520 0.2840 C.ar 1 UNK 0.0989 10 C7 -2.5200 0.3140 -0.2110 C.ar 1 UNK 0.0213 11 C8 -3.3780 1.3000 -0.6800 C.ar 1 UNK 0.0032 12 C9 -4.7520 1.0920 -0.6390 C.ar 1 UNK 0.0207 13 C10 -5.2110 -0.1100 -0.1240 C.ar 1 UNK 0.0989 14 O 5.2150 1.5950 0.2110 O.3 1 UNK -0.4366 15 C11 5.3120 0.8140 -0.9880 C.3 1 UNK 0.1864 16 C12 3.8930 0.7540 -1.5120 C.3 1 UNK 0.1447 17 N1 3.0990 1.0400 -0.3480 N.am 1 UNK -0.2213 18 C13 3.9070 1.5970 0.6410 C.2 1 UNK 0.4087 19 O1 3.5950 2.0630 1.7280 O.2 1 UNK -0.2258 20 C14 5.8800 -0.5550 -0.6380 C.3 1 UNK 0.0193 21 H 6.9100 -0.4260 -0.2750 H 1 UNK 0.0350 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 17 1 7 5 6 ar 8 6 7 ar 9 7 10 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 17 14 18 1 18 15 16 1 19 15 20 1 20 16 17 1 21 17 18 am 22 18 19 2 23 20 21 1 @MOLECULE FDBF04012_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -7.1280 -1.5140 0.4240 N.ar 1 UNK -0.1383 2 N1 -8.4320 -1.2520 0.2570 N.ar 1 UNK -0.1494 3 N2 -8.7310 -0.0620 -0.2820 N.ar 1 UNK -0.0456 4 N3 -7.5530 0.5130 -0.4910 N.ar 1 UNK -0.1164 5 C -6.6190 -0.3790 -0.0590 C.ar 1 UNK 0.1617 6 C1 -9.4540 -2.1940 0.6340 C.3 1 UNK 0.1795 7 H -5.5400 -0.1720 -0.1090 H 1 UNK 0.1085 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 2 6 1 5 3 4 ar 6 4 5 ar 7 5 7 1 @MOLECULE FDBF04014_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.1360 1.1710 -0.1420 N.pl3 1 UNK -0.2904 2 C -5.9810 0.7810 -1.2750 C.3 1 UNK 0.1095 3 C1 -7.4620 0.8950 -0.9050 C.3 1 UNK 0.0939 4 N1 -7.7750 2.2340 -0.3910 N.3 1 UNK -0.2686 5 C2 -6.9750 2.5080 0.8090 C.3 1 UNK 0.0939 6 C3 -5.4780 2.4480 0.4960 C.3 1 UNK 0.1095 7 C4 -9.2020 2.3480 -0.0920 C.3 1 UNK 0.0897 8 N2 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2298 9 C5 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.1317 10 C6 -3.5380 -0.6300 -0.0840 C.ar 1 UNK 0.0337 11 C7 -2.2180 -1.0660 -0.0350 C.ar 1 UNK -0.0039 12 C8 -1.1860 -0.1360 0.0050 C.ar 1 UNK -0.0257 13 C9 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.0919 14 H -0.1270 -0.4320 0.0440 H 1 UNK 0.0646 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 12 14 1 @MOLECULE FDBF04014_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.1360 1.1710 -0.1420 N.pl3 1 UNK -0.2904 2 C -5.9810 0.7810 -1.2750 C.3 1 UNK 0.1095 3 C1 -7.4620 0.8950 -0.9050 C.3 1 UNK 0.0939 4 N1 -7.7750 2.2340 -0.3910 N.3 1 UNK -0.2686 5 C2 -6.9750 2.5080 0.8090 C.3 1 UNK 0.0939 6 C3 -5.4780 2.4480 0.4960 C.3 1 UNK 0.1095 7 C4 -9.2020 2.3480 -0.0920 C.3 1 UNK 0.0897 8 N2 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2292 9 C5 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.1312 10 C6 -3.5380 -0.6300 -0.0840 C.ar 1 UNK 0.0260 11 C7 -2.2180 -1.0660 -0.0350 C.ar 1 UNK -0.0407 12 C8 -1.1860 -0.1360 0.0050 C.ar 1 UNK 0.0124 13 C9 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.0997 14 H -2.0150 -2.1470 -0.0290 H 1 UNK 0.0631 @BOND 1 1 2 1 2 1 9 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 5 1 8 5 6 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 14 1 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04016_H_10 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8430 -10.0360 0.5340 C.3 1 UNK 0.1131 2 C1 7.5620 -8.5420 0.6670 C.ar 1 UNK -0.0130 3 C2 7.5270 -7.7500 -0.4840 C.ar 1 UNK -0.0038 4 C3 7.2750 -6.3790 -0.3860 C.ar 1 UNK -0.0003 5 C4 7.0620 -5.7980 0.8670 C.ar 1 UNK -0.0000 6 C5 7.0880 -6.5890 2.0180 C.ar 1 UNK -0.0003 7 C6 7.3400 -7.9590 1.9180 C.ar 1 UNK -0.0038 8 C7 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0896 9 N 5.9930 -11.4590 1.3950 N.am 1 UNK -0.2098 10 C8 7.1770 -10.8470 1.6130 C.2 1 UNK 0.2455 11 O 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2730 12 H 5.5840 -12.1110 -0.6340 H 1 UNK 0.0558 @BOND 1 1 2 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 12 1 10 8 9 1 11 9 10 am 12 10 11 2 @MOLECULE FDBF04016_H_11 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2748 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.2254 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.3024 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.1107 5 C2 3.2570 -0.1460 0.7440 C.ar 1 UNK -0.0146 6 C3 2.9050 1.1810 0.7290 C.ar 1 UNK -0.0038 7 C4 3.7720 2.0910 0.1240 C.ar 1 UNK -0.0003 8 C5 4.9630 1.6450 -0.4480 C.ar 1 UNK -0.0000 9 C6 5.2880 0.2890 -0.4150 C.ar 1 UNK -0.0003 10 C7 4.4210 -0.6210 0.1910 C.ar 1 UNK -0.0038 11 C8 2.3040 -1.1470 1.4110 C.3 1 UNK 0.0876 12 C9 2.7120 -1.1730 2.9120 C.3 1 UNK 0.0135 13 C10 2.4170 -2.6130 0.9270 C.3 1 UNK 0.0135 14 H -0.9010 -0.2150 0.0160 H 1 UNK 0.1495 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 14 1 6 5 10 ar 7 5 6 ar 8 5 11 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 13 1 14 11 12 1 @MOLECULE FDBF04016_H_12 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2730 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.2443 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2033 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.1385 5 C2 3.2570 -0.1460 0.7440 C.ar 1 UNK -0.0152 6 C3 2.9050 1.1810 0.7290 C.ar 1 UNK -0.0122 7 C4 3.7720 2.0910 0.1240 C.ar 1 UNK -0.0454 8 C5 4.9630 1.6450 -0.4480 C.ar 1 UNK -0.0083 9 C6 5.2880 0.2890 -0.4150 C.ar 1 UNK -0.0009 10 C7 4.4210 -0.6210 0.1910 C.ar 1 UNK -0.0039 11 C8 2.3040 -1.1470 1.4110 C.3 1 UNK 0.0892 12 C9 2.7120 -1.1730 2.9120 C.3 1 UNK 0.0136 13 C10 2.4170 -2.6130 0.9270 C.3 1 UNK 0.0136 14 H 3.5160 3.1610 0.0980 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 5 10 ar 6 5 6 ar 7 5 11 1 8 6 7 ar 9 7 8 ar 10 7 14 1 11 8 9 ar 12 9 10 ar 13 11 13 1 14 11 12 1 @MOLECULE FDBF04016_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2747 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2270 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.3024 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.1113 5 C2 -1.9640 0.7060 0.2240 C.ar 1 UNK -0.0131 6 C3 -2.1310 1.6420 1.2240 C.ar 1 UNK -0.0038 7 C4 -2.2720 2.9860 0.8760 C.ar 1 UNK -0.0003 8 C5 -2.2410 3.3650 -0.4650 C.ar 1 UNK -0.0000 9 C6 -2.0700 2.4020 -1.4590 C.ar 1 UNK -0.0003 10 C7 -1.9300 1.0580 -1.1110 C.ar 1 UNK -0.0038 11 C8 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1107 12 H 1.0680 -2.2000 -0.8350 H 1 UNK 0.1495 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 12 1 5 3 11 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04016_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4680 -2.0390 -1.4040 O.2 1 UNK -0.2733 2 C -0.9400 -1.5200 -0.4130 C.2 1 UNK 0.2411 3 N 0.4330 -1.6080 -0.1590 N.am 1 UNK -0.2035 4 C1 -1.8110 -0.7580 0.6030 C.3 1 UNK 0.0785 5 C2 -1.9640 0.7060 0.2240 C.ar 1 UNK -0.0178 6 C3 -2.1310 1.6420 1.2240 C.ar 1 UNK -0.0041 7 C4 -2.2720 2.9860 0.8760 C.ar 1 UNK -0.0003 8 C5 -2.2410 3.3650 -0.4650 C.ar 1 UNK -0.0000 9 C6 -2.0700 2.4020 -1.4590 C.ar 1 UNK -0.0003 10 C7 -1.9300 1.0580 -1.1110 C.ar 1 UNK -0.0041 11 C8 1.1320 -1.0250 0.9840 C.3 1 UNK 0.1385 12 H -2.8080 -1.2110 0.6960 H 1 UNK 0.0455 @BOND 1 1 2 2 2 2 3 am 3 2 4 1 4 3 11 1 5 4 5 1 6 4 12 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04016_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2749 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2254 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.2760 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.1149 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.1149 6 C3 -3.0630 -1.3100 0.3580 C.ar 1 UNK -0.0178 7 C4 -3.3000 -1.4050 1.6890 C.ar 1 UNK -0.0041 8 C5 -3.4530 -2.6880 2.2140 C.ar 1 UNK -0.0003 9 C6 -3.3590 -3.8000 1.3770 C.ar 1 UNK -0.0000 10 C7 -3.1130 -3.6280 0.0150 C.ar 1 UNK -0.0003 11 C8 -2.9600 -2.3450 -0.5100 C.ar 1 UNK -0.0041 12 C9 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0770 13 H -1.8080 0.3320 -0.1840 H 1 UNK 0.0454 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 5 1 5 3 4 1 6 6 11 ar 7 6 12 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 @MOLECULE FDBF04016_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2749 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2254 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.2760 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.1149 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.1149 6 C3 -3.0630 -1.3100 0.3580 C.ar 1 UNK -0.0178 7 C4 -3.3000 -1.4050 1.6890 C.ar 1 UNK -0.0041 8 C5 -3.4530 -2.6880 2.2140 C.ar 1 UNK -0.0003 9 C6 -3.3590 -3.8000 1.3770 C.ar 1 UNK -0.0000 10 C7 -3.1130 -3.6280 0.0150 C.ar 1 UNK -0.0003 11 C8 -2.9600 -2.3450 -0.5100 C.ar 1 UNK -0.0041 12 C9 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0770 13 H -3.4870 0.8470 0.3580 H 1 UNK 0.0454 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 5 1 5 3 4 1 6 6 11 ar 7 6 12 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 @MOLECULE FDBF04016_H_5 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2749 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2249 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.2760 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.1149 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.1149 6 C3 -3.0630 -1.3100 0.3580 C.ar 1 UNK -0.0183 7 C4 -3.3000 -1.4050 1.6890 C.ar 1 UNK -0.0041 8 C5 -3.4530 -2.6880 2.2140 C.ar 1 UNK -0.0003 9 C6 -3.3590 -3.8000 1.3770 C.ar 1 UNK -0.0000 10 C7 -3.1130 -3.6280 0.0150 C.ar 1 UNK -0.0003 11 C8 -2.9600 -2.3450 -0.5100 C.ar 1 UNK -0.0041 12 C9 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0692 13 C10 -1.3410 0.4150 -0.1620 C.3 1 UNK 0.0092 14 H -3.4870 0.8470 0.3580 H 1 UNK 0.0449 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 5 1 5 3 4 1 6 6 11 ar 7 6 12 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 14 12 14 1 @MOLECULE FDBF04016_H_6 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2745 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2290 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.2758 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.1149 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.1149 6 C3 -3.0630 -1.3100 0.3580 C.ar 1 UNK -0.0142 7 C4 -3.3000 -1.4050 1.6890 C.ar 1 UNK -0.0038 8 C5 -3.4530 -2.6880 2.2140 C.ar 1 UNK -0.0003 9 C6 -3.3590 -3.8000 1.3770 C.ar 1 UNK -0.0000 10 C7 -3.1130 -3.6280 0.0150 C.ar 1 UNK -0.0003 11 C8 -2.9600 -2.3450 -0.5100 C.ar 1 UNK -0.0038 12 C9 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0947 13 C10 -1.3410 0.4150 -0.1620 C.3 1 UNK -0.0128 14 H -0.6880 -0.3070 -0.6740 H 1 UNK 0.0321 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 5 1 5 3 4 1 6 6 11 ar 7 6 12 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 14 13 14 1 @MOLECULE FDBF04016_H_7 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2749 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2249 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.2760 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.1149 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.1149 6 C3 -3.7370 1.1430 0.6060 C.ar 1 UNK -0.0183 7 C4 -5.0810 0.9350 0.6670 C.ar 1 UNK -0.0041 8 C5 -5.8390 1.8340 1.4180 C.ar 1 UNK -0.0003 9 C6 -5.2150 2.8970 2.0710 C.ar 1 UNK -0.0000 10 C7 -3.8330 3.0610 1.9730 C.ar 1 UNK -0.0003 11 C8 -3.0760 2.1630 1.2220 C.ar 1 UNK -0.0041 12 C9 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0692 13 C10 -1.3410 0.4150 -0.1620 C.3 1 UNK 0.0092 14 H -3.0100 -0.8730 0.1790 H 1 UNK 0.0449 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 5 1 5 3 4 1 6 6 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 14 12 14 1 @MOLECULE FDBF04016_H_8 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4040 -0.4860 -2.0520 O.2 1 UNK -0.2745 2 C -3.4410 0.2220 -1.7210 C.2 1 UNK 0.2290 3 N -2.8830 1.1150 -2.6420 N.am 1 UNK -0.2758 4 C1 -2.3050 2.4230 -2.3600 C.3 1 UNK 0.1149 5 C2 -2.9410 0.7810 -4.0610 C.3 1 UNK 0.1149 6 C3 -3.7370 1.1430 0.6060 C.ar 1 UNK -0.0142 7 C4 -5.0810 0.9350 0.6670 C.ar 1 UNK -0.0038 8 C5 -5.8390 1.8340 1.4180 C.ar 1 UNK -0.0003 9 C6 -5.2150 2.8970 2.0710 C.ar 1 UNK -0.0000 10 C7 -3.8330 3.0610 1.9730 C.ar 1 UNK -0.0003 11 C8 -3.0760 2.1630 1.2220 C.ar 1 UNK -0.0038 12 C9 -2.8890 0.1390 -0.2340 C.3 1 UNK 0.0947 13 C10 -1.3410 0.4150 -0.1620 C.3 1 UNK -0.0128 14 H -0.6880 -0.3070 -0.6740 H 1 UNK 0.0321 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 5 1 5 3 4 1 6 6 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 14 13 14 1 @MOLECULE FDBF04016_H_9 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8430 -10.0360 0.5340 C.3 1 UNK 0.1131 2 C1 7.5620 -8.5420 0.6670 C.ar 1 UNK -0.0130 3 C2 7.5270 -7.7500 -0.4840 C.ar 1 UNK -0.0038 4 C3 7.2750 -6.3790 -0.3860 C.ar 1 UNK -0.0003 5 C4 7.0620 -5.7980 0.8670 C.ar 1 UNK -0.0000 6 C5 7.0880 -6.5890 2.0180 C.ar 1 UNK -0.0003 7 C6 7.3400 -7.9590 1.9180 C.ar 1 UNK -0.0038 8 C7 5.2970 -11.3630 0.1200 C.3 1 UNK 0.0896 9 N 5.9930 -11.4590 1.3950 N.am 1 UNK -0.2098 10 C8 7.1770 -10.8470 1.6130 C.2 1 UNK 0.2455 11 O 7.7440 -10.9390 2.6890 O.2 1 UNK -0.2730 12 H 5.1350 -10.3330 -0.2310 H 1 UNK 0.0558 @BOND 1 1 2 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 12 1 10 8 9 1 11 9 10 am 12 10 11 2 @MOLECULE FDBF04017_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2749 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.2248 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2557 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.1201 5 C2 2.3040 -1.1470 1.4110 C.3 1 UNK 0.0507 6 C3 2.7120 -1.1730 2.9120 C.3 1 UNK 0.0048 7 C4 2.4170 -2.6130 0.9270 C.3 1 UNK 0.0048 8 N1 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2410 9 C5 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.0990 10 C6 -3.5380 -0.6300 -0.0840 C.ar 1 UNK 0.0220 11 C7 -2.2180 -1.0660 -0.0350 C.ar 1 UNK 0.0181 12 C8 -1.1860 -0.1360 0.0050 C.ar 1 UNK 0.0731 13 C9 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.1137 14 H 2.9870 -0.4300 0.9330 H 1 UNK 0.0406 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 3 12 1 6 5 7 1 7 5 14 1 8 5 6 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF04017_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2745 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.2289 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2554 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.1201 5 C2 2.3040 -1.1470 1.4110 C.3 1 UNK 0.0771 6 C3 2.7120 -1.1730 2.9120 C.3 1 UNK 0.0096 7 C4 2.4170 -2.6130 0.9270 C.3 1 UNK 0.0096 8 N1 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2509 9 C5 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.0368 10 C6 -3.5380 -0.6300 -0.0840 C.ar 1 UNK 0.0119 11 C7 -2.2180 -1.0660 -0.0350 C.ar 1 UNK 0.0174 12 C8 -1.1860 -0.1360 0.0050 C.ar 1 UNK 0.0730 13 C9 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.1129 14 H -4.8510 1.0800 -0.1310 H 1 UNK 0.0836 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 3 12 1 6 5 7 1 7 5 6 1 8 8 9 ar 9 8 13 ar 10 9 14 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF04017_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2745 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.2289 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2560 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.1200 5 C2 2.3040 -1.1470 1.4110 C.3 1 UNK 0.0771 6 C3 2.7120 -1.1730 2.9120 C.3 1 UNK 0.0096 7 C4 2.4170 -2.6130 0.9270 C.3 1 UNK 0.0096 8 N1 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2411 9 C5 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.0984 10 C6 -3.5380 -0.6300 -0.0840 C.ar 1 UNK 0.0136 11 C7 -2.2180 -1.0660 -0.0350 C.ar 1 UNK -0.0282 12 C8 -1.1860 -0.1360 0.0050 C.ar 1 UNK 0.0653 13 C9 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.1131 14 H -2.0150 -2.1470 -0.0290 H 1 UNK 0.0644 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 3 12 1 6 5 7 1 7 5 6 1 8 8 9 ar 9 8 13 ar 10 9 10 ar 11 10 11 ar 12 11 14 1 13 11 12 ar 14 12 13 ar @MOLECULE FDBF04018_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2789 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.2075 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2585 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.1198 5 C2 -1.9500 -2.4910 -0.0270 C.ar 1 UNK -0.0027 6 C3 -1.7720 -3.1960 -1.2170 C.ar 1 UNK -0.0218 7 C4 -1.5150 -4.5670 -1.1830 C.ar 1 UNK -0.0043 8 C5 -1.4360 -5.2310 0.0410 C.ar 1 UNK -0.0003 9 C6 -1.6140 -4.5260 1.2310 C.ar 1 UNK -0.0000 10 C7 -1.8720 -3.1550 1.1970 C.ar 1 UNK -0.0003 11 C8 -1.8490 -2.5170 -2.5470 C.3 1 UNK 0.0310 12 N1 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2410 13 C9 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.0990 14 C10 -3.5380 -0.6300 -0.0840 C.ar 1 UNK 0.0219 15 C11 -2.2180 -1.0660 -0.0350 C.ar 1 UNK 0.0165 16 C12 -1.1860 -0.1360 0.0050 C.ar 1 UNK 0.0728 17 C13 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.1137 18 H 1.8620 -1.0180 1.3850 H 1 UNK 0.1257 @BOND 1 1 2 2 2 2 3 am 3 2 18 1 4 3 4 1 5 3 16 1 6 5 6 ar 7 5 15 1 8 5 10 ar 9 6 11 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF04018_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2646 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.3070 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2482 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.1205 5 C2 -1.9500 -2.4910 -0.0270 C.ar 1 UNK -0.0027 6 C3 -1.7720 -3.1960 -1.2170 C.ar 1 UNK -0.0218 7 C4 -1.5150 -4.5670 -1.1830 C.ar 1 UNK -0.0043 8 C5 -1.4360 -5.2310 0.0410 C.ar 1 UNK -0.0003 9 C6 -1.6140 -4.5260 1.2310 C.ar 1 UNK -0.0000 10 C7 -1.8720 -3.1550 1.1970 C.ar 1 UNK -0.0003 11 C8 -1.8490 -2.5170 -2.5470 C.3 1 UNK 0.0310 12 N1 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2509 13 C9 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.0368 14 C10 -3.5380 -0.6300 -0.0840 C.ar 1 UNK 0.0119 15 C11 -2.2180 -1.0660 -0.0350 C.ar 1 UNK 0.0158 16 C12 -1.1860 -0.1360 0.0050 C.ar 1 UNK 0.0734 17 C13 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.1129 18 H -4.8510 1.0800 -0.1310 H 1 UNK 0.0836 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 16 1 5 5 6 ar 6 5 15 1 7 5 10 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 12 13 ar 14 12 17 ar 15 13 18 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF04019_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1630 -0.7790 -0.1850 N.pl3 1 UNK -0.2994 2 C 4.3020 -0.5170 0.6990 C.3 1 UNK 0.1124 3 C1 3.2790 -1.9850 -1.0100 C.3 1 UNK 0.1124 4 O 0.6350 -2.0090 0.3330 O.2 1 UNK -0.2644 5 C2 0.7170 -0.7960 0.2140 C.ar 1 UNK 0.2861 6 N1 -0.2840 0.1800 0.2140 N.ar 1 UNK -0.2611 7 N2 0.3250 1.4320 0.0410 N.ar 1 UNK -0.2717 8 C3 1.6810 1.2030 -0.1790 C.ar 1 UNK 0.0720 9 C4 2.0050 -0.0950 -0.0790 C.ar 1 UNK 0.1192 10 C5 2.6220 2.3310 -0.4420 C.3 1 UNK 0.0531 11 C6 -0.1220 2.5440 0.8740 C.3 1 UNK 0.1512 12 H -1.3650 0.0120 0.0990 H 1 UNK 0.1902 @BOND 1 1 3 1 2 1 9 1 3 1 2 1 4 4 5 2 5 5 9 ar 6 5 6 ar 7 6 7 ar 8 6 12 1 9 7 8 ar 10 7 11 1 11 8 10 1 12 8 9 ar @MOLECULE FDBF04019_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6350 -2.0090 0.3330 O.2 1 UNK -0.2658 2 C 0.7170 -0.7960 0.2140 C.ar 1 UNK 0.2729 3 N -0.2840 0.1800 0.2140 N.ar 1 UNK -0.2622 4 N1 0.3250 1.4320 0.0410 N.ar 1 UNK -0.2730 5 C1 1.6810 1.2030 -0.1790 C.ar 1 UNK 0.0588 6 C2 2.0050 -0.0950 -0.0790 C.ar 1 UNK 0.0761 7 C3 2.6220 2.3310 -0.4420 C.3 1 UNK 0.0518 8 C4 -0.1220 2.5440 0.8740 C.3 1 UNK 0.1511 9 H -1.3650 0.0120 0.0990 H 1 UNK 0.1902 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 8 1 8 5 7 1 9 5 6 ar @MOLECULE FDBF04019_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6350 -2.0090 0.3330 O.2 1 UNK -0.2643 2 C 0.7170 -0.7960 0.2140 C.ar 1 UNK 0.2884 3 N -0.2840 0.1800 0.2140 N.ar 1 UNK -0.1280 4 N1 0.3250 1.4320 0.0410 N.ar 1 UNK -0.2504 5 C1 1.6810 1.2030 -0.1790 C.ar 1 UNK 0.0530 6 C2 2.0050 -0.0950 -0.0790 C.ar 1 UNK 0.0277 7 C3 2.6220 2.3310 -0.4420 C.3 1 UNK 0.0512 8 C4 -0.1220 2.5440 0.8740 C.3 1 UNK 0.1534 9 H 2.9490 -0.6530 -0.1650 H 1 UNK 0.0691 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 7 1 8 5 6 ar 9 6 9 1 @MOLECULE FDBF04019_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.8710 -2.0670 -0.6190 N.3 1 UNK -0.1259 2 N1 4.8150 -2.1000 -1.7200 N.pl3 1 UNK -0.1150 3 C 5.2810 -0.8320 -2.0110 C.2 1 UNK 0.3714 4 N2 6.1710 -0.6230 -3.0050 N.pl3 1 UNK 0.2104 5 C1 4.6580 0.0480 -1.1140 C.2 1 UNK 0.0389 6 C2 3.7930 -0.7360 -0.2660 C.3 1 UNK 0.1406 7 C3 5.1870 -3.3250 -2.3950 C.3 1 UNK 0.2755 8 C4 3.1440 -3.2230 -0.0030 C.3 1 UNK 0.1367 9 H 4.8090 1.1370 -1.0760 H 1 UNK 0.0674 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 2 7 1 5 2 3 1 6 3 4 1 7 3 5 2 8 5 9 1 9 5 6 1 @MOLECULE FDBF04019_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.8710 -2.0670 -0.6190 N.3 1 UNK -0.1310 2 N1 4.8150 -2.1000 -1.7200 N.pl3 1 UNK -0.1148 3 C 5.2810 -0.8320 -2.0110 C.2 1 UNK 0.3791 4 N2 6.1710 -0.6230 -3.0050 N.pl3 1 UNK 0.2111 5 C1 4.6580 0.0480 -1.1140 C.2 1 UNK 0.0883 6 C2 3.7930 -0.7360 -0.2660 C.3 1 UNK 0.1485 7 C3 5.1870 -3.3250 -2.3950 C.3 1 UNK 0.2755 8 C4 3.1440 -3.2230 -0.0030 C.3 1 UNK 0.0900 9 H 2.0530 -3.1020 -0.0630 H 1 UNK 0.0534 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 2 7 1 5 2 3 1 6 3 4 1 7 3 5 2 8 5 6 1 9 8 9 1 @MOLECULE FDBF04019_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.8710 -2.0670 -0.6190 N.ar 1 UNK -0.1671 2 N1 4.8150 -2.1000 -1.7200 N.ar 1 UNK -0.2332 3 C 5.2810 -0.8320 -2.0110 C.ar 1 UNK 0.1605 4 N2 6.1710 -0.6230 -3.0050 N.pl3 1 UNK -0.1081 5 C1 4.6580 0.0480 -1.1140 C.ar 1 UNK 0.0105 6 C2 3.7930 -0.7360 -0.2660 C.ar 1 UNK 0.1147 7 C3 5.1870 -3.3250 -2.3950 C.3 1 UNK 0.1552 8 H 4.8090 1.1370 -1.0760 H 1 UNK 0.0675 @BOND 1 1 2 ar 2 1 6 ar 3 2 7 1 4 2 3 ar 5 3 4 1 6 3 5 ar 7 5 8 1 8 5 6 ar @MOLECULE FDBF04021_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.6600 -1.7060 -0.1890 O.2 1 UNK -0.2699 2 C -6.5610 -1.2760 -0.5420 C.2 1 UNK 0.2491 3 N -5.3730 -1.4670 0.1580 N.am 1 UNK -0.2764 4 C1 -4.0400 -0.9820 -0.2300 C.3 1 UNK 0.0894 5 C2 -3.4660 -0.0770 0.8740 C.3 1 UNK -0.0024 6 C3 -3.4570 -0.8190 2.2250 C.3 1 UNK -0.0008 7 C4 -4.8430 -1.3790 2.5550 C.3 1 UNK 0.0213 8 C5 -5.3890 -2.2280 1.4090 C.3 1 UNK 0.0937 9 C6 -6.5030 -0.4970 -1.7950 C.2 1 UNK 0.0579 10 C7 -7.3760 -0.7720 -2.7660 C.2 1 UNK 0.0048 11 H -2.4700 0.3120 0.6150 H 1 UNK 0.0332 @BOND 1 1 2 2 2 2 9 1 3 2 3 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 11 1 8 5 6 1 9 6 7 1 10 7 8 1 11 9 10 2 @MOLECULE FDBF04022_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0540 2.1010 -0.2780 C.ar 1 UNK 0.0676 2 C1 0.3910 2.3560 -1.4720 C.ar 1 UNK 0.0176 3 C2 -0.1170 3.6310 -1.7190 C.ar 1 UNK 0.0015 4 C3 0.0430 4.6410 -0.7700 C.ar 1 UNK 0.0001 5 C4 0.7100 4.3760 0.4250 C.ar 1 UNK 0.0015 6 C5 1.2180 3.1000 0.6720 C.ar 1 UNK 0.0176 7 F 5.5170 -0.3500 -1.1680 F 1 UNK -0.2040 8 C6 4.6620 -1.2340 -0.6350 C.ar 1 UNK 0.1462 9 C7 3.3700 -0.8580 -0.2480 C.ar 1 UNK 0.1015 10 C8 2.8990 0.5290 -0.4450 C.ar 1 UNK 0.2689 11 O 3.6530 1.3280 -0.9960 O.2 1 UNK -0.2665 12 N 1.5770 0.7870 -0.0230 N.ar 1 UNK -0.2658 13 C9 0.8080 -0.2150 0.5740 C.ar 1 UNK 0.1039 14 N1 1.2060 -1.4410 0.7270 N.ar 1 UNK -0.2359 15 C10 2.4940 -1.7900 0.3070 C.ar 1 UNK 0.0890 16 C11 2.9250 -3.1110 0.4730 C.ar 1 UNK 0.0194 17 C12 4.2120 -3.4910 0.0890 C.ar 1 UNK 0.0039 18 C13 5.0800 -2.5530 -0.4640 C.ar 1 UNK 0.0299 19 H -0.1820 0.0220 0.9900 H 1 UNK 0.1033 @BOND 1 1 2 ar 2 1 12 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 18 ar 10 8 9 ar 11 9 10 ar 12 9 15 ar 13 10 11 2 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 13 19 1 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF04023_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5560 0.1110 1.1470 C.3 1 UNK 0.0717 2 F 5.5170 -0.3500 -1.1680 F 1 UNK -0.2040 3 C1 4.6620 -1.2340 -0.6350 C.ar 1 UNK 0.1461 4 C2 3.3700 -0.8580 -0.2480 C.ar 1 UNK 0.1010 5 C3 2.8990 0.5290 -0.4450 C.ar 1 UNK 0.2621 6 O 3.6530 1.3280 -0.9960 O.2 1 UNK -0.2671 7 N 1.5770 0.7870 -0.0230 N.ar 1 UNK -0.3098 8 C4 0.8080 -0.2150 0.5740 C.ar 1 UNK 0.1196 9 N1 1.2060 -1.4410 0.7270 N.ar 1 UNK -0.2323 10 C5 2.4940 -1.7900 0.3070 C.ar 1 UNK 0.0893 11 C6 2.9250 -3.1110 0.4730 C.ar 1 UNK 0.0194 12 C7 4.2120 -3.4910 0.0890 C.ar 1 UNK 0.0039 13 C8 5.0800 -2.5530 -0.4640 C.ar 1 UNK 0.0299 14 H 1.1770 1.7930 -0.2190 H 1 UNK 0.1701 @BOND 1 1 8 1 2 2 3 1 3 3 13 ar 4 3 4 ar 5 4 5 ar 6 4 10 ar 7 5 6 2 8 5 7 ar 9 7 14 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04023_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5560 0.1110 1.1470 C.3 1 UNK 0.1726 2 F 5.5170 -0.3500 -1.1680 F 1 UNK -0.2040 3 C1 4.6620 -1.2340 -0.6350 C.ar 1 UNK 0.1461 4 C2 3.3700 -0.8580 -0.2480 C.ar 1 UNK 0.1010 5 C3 2.8990 0.5290 -0.4450 C.ar 1 UNK 0.2621 6 O 3.6530 1.3280 -0.9960 O.2 1 UNK -0.2671 7 N 1.5770 0.7870 -0.0230 N.ar 1 UNK -0.3086 8 C4 0.8080 -0.2150 0.5740 C.ar 1 UNK 0.1387 9 N1 1.2060 -1.4410 0.7270 N.ar 1 UNK -0.2308 10 C5 2.4940 -1.7900 0.3070 C.ar 1 UNK 0.0894 11 C6 2.9250 -3.1110 0.4730 C.ar 1 UNK 0.0194 12 C7 4.2120 -3.4910 0.0890 C.ar 1 UNK 0.0039 13 C8 5.0800 -2.5530 -0.4640 C.ar 1 UNK 0.0299 14 N2 -1.5070 -0.7140 0.4490 N.3 1 UNK -0.1228 15 H 1.1770 1.7930 -0.2190 H 1 UNK 0.1701 @BOND 1 1 14 1 2 1 8 1 3 2 3 1 4 3 13 ar 5 3 4 ar 6 4 5 ar 7 4 10 ar 8 5 6 2 9 5 7 ar 10 7 15 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF04023_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5670 -0.1800 2.6410 C.3 1 UNK 0.0079 2 C1 0.4820 0.6320 3.3880 C.3 1 UNK 0.0005 3 C2 -0.5560 0.1110 1.1470 C.3 1 UNK 0.0638 4 F 5.5170 -0.3500 -1.1680 F 1 UNK -0.2040 5 C3 4.6620 -1.2340 -0.6350 C.ar 1 UNK 0.1461 6 C4 3.3700 -0.8580 -0.2480 C.ar 1 UNK 0.1010 7 C5 2.8990 0.5290 -0.4450 C.ar 1 UNK 0.2621 8 O 3.6530 1.3280 -0.9960 O.2 1 UNK -0.2671 9 N 1.5770 0.7870 -0.0230 N.ar 1 UNK -0.3098 10 C6 0.8080 -0.2150 0.5740 C.ar 1 UNK 0.1192 11 N1 1.2060 -1.4410 0.7270 N.ar 1 UNK -0.2323 12 C7 2.4940 -1.7900 0.3070 C.ar 1 UNK 0.0893 13 C8 2.9250 -3.1110 0.4730 C.ar 1 UNK 0.0194 14 C9 4.2120 -3.4910 0.0890 C.ar 1 UNK 0.0039 15 C10 5.0800 -2.5530 -0.4640 C.ar 1 UNK 0.0299 16 H 1.1770 1.7930 -0.2190 H 1 UNK 0.1701 @BOND 1 1 3 1 2 1 2 1 3 3 10 1 4 4 5 1 5 5 15 ar 6 5 6 ar 7 6 7 ar 8 6 12 ar 9 7 8 2 10 7 9 ar 11 9 16 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF04028_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.5170 -0.3500 -1.1680 F 1 UNK -0.2040 2 C 4.6620 -1.2340 -0.6350 C.ar 1 UNK 0.1461 3 C1 3.3700 -0.8580 -0.2480 C.ar 1 UNK 0.1010 4 C2 2.8990 0.5290 -0.4450 C.ar 1 UNK 0.2624 5 O 3.6530 1.3280 -0.9960 O.2 1 UNK -0.2670 6 N 1.5770 0.7870 -0.0230 N.ar 1 UNK -0.3039 7 C3 0.8080 -0.2150 0.5740 C.ar 1 UNK 0.1773 8 N1 1.2060 -1.4410 0.7270 N.ar 1 UNK -0.2253 9 C4 2.4940 -1.7900 0.3070 C.ar 1 UNK 0.0898 10 C5 2.9250 -3.1110 0.4730 C.ar 1 UNK 0.0195 11 C6 4.2120 -3.4910 0.0890 C.ar 1 UNK 0.0039 12 C7 5.0800 -2.5530 -0.4640 C.ar 1 UNK 0.0299 13 H 1.1770 1.7930 -0.2190 H 1 UNK 0.1705 @BOND 1 1 2 1 2 2 12 ar 3 2 3 ar 4 3 4 ar 5 3 9 ar 6 4 5 2 7 4 6 ar 8 6 13 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF04029_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0360 -0.2990 0.6930 C.3 1 UNK 0.0549 2 C1 3.6820 0.8530 -0.1360 C.3 1 UNK 0.0174 3 C2 3.2030 2.3070 0.2080 C.3 1 UNK 0.0248 4 C3 1.7580 2.4560 0.7800 C.3 1 UNK 0.1167 5 C4 1.7080 1.4010 1.9000 C.3 1 UNK 0.1162 6 N 1.7600 0.3090 0.9590 N.am 1 UNK -0.2664 7 C5 0.9310 0.5050 -0.0730 C.2 1 UNK 0.3230 8 O 0.4590 -0.3130 -0.8440 O.2 1 UNK -0.2508 9 N1 0.8170 1.8320 -0.1400 N.am 1 UNK -0.1885 10 H 2.9780 -1.2460 0.1370 H 1 UNK 0.0526 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 am 10 7 8 2 11 7 9 am @MOLECULE FDBF04029_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0360 -0.2990 0.6930 C.3 1 UNK 0.0951 2 C1 3.6820 0.8530 -0.1360 C.3 1 UNK 0.0233 3 C2 3.2030 2.3070 0.2080 C.3 1 UNK 0.0231 4 C3 1.7580 2.4560 0.7800 C.3 1 UNK 0.0929 5 C4 1.7080 1.4010 1.9000 C.3 1 UNK 0.1144 6 N 1.7600 0.3090 0.9590 N.am 1 UNK -0.2625 7 C5 0.9310 0.5050 -0.0730 C.2 1 UNK 0.3040 8 O 0.4590 -0.3130 -0.8440 O.2 1 UNK -0.2526 9 N1 0.8170 1.8320 -0.1400 N.am 1 UNK -0.2887 10 H 0.1880 2.3770 -0.8590 H 1 UNK 0.1510 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 am 9 7 8 2 10 7 9 am 11 9 10 1 @MOLECULE FDBF04030_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2087 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.2561 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2187 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.0517 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0866 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1141 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0797 8 N2 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.0861 9 H 15.9360 -5.9120 0.3210 H 1 UNK 0.0846 @BOND 1 1 2 ar 2 1 6 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 5 7 1 @MOLECULE FDBF04030_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2102 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.2331 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2102 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.1148 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0960 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1148 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0790 8 N2 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.2323 9 H 20.4710 -7.2400 0.2460 H 1 UNK 0.1730 @BOND 1 1 2 ar 2 1 6 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 8 9 1 @MOLECULE FDBF04031_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2322 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.1190 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2159 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.1826 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.1115 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1141 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0776 8 N2 15.7180 -6.0310 0.2820 N.pl3 1 UNK -0.1062 9 H 20.1850 -6.0180 0.3460 H 1 UNK 0.1048 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 5 7 1 @MOLECULE FDBF04031_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2214 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.2002 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2069 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.1580 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.1095 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1149 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0777 8 N2 15.7180 -6.0310 0.2820 N.pl3 1 UNK -0.2480 9 H 14.9450 -5.6370 -0.3950 H 1 UNK 0.1715 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 5 7 1 9 8 9 1 @MOLECULE FDBF04033_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.2624 2 C 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0999 3 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0148 4 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0204 5 C3 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0311 6 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0009 7 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0430 8 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.2101 9 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.2852 10 H 19.4590 -5.5960 0.4490 H 1 UNK 0.1701 @BOND 1 1 2 1 2 1 10 1 3 2 8 ar 4 2 3 ar 5 3 4 ar 6 4 6 ar 7 4 5 1 8 6 7 ar 9 7 8 ar 10 8 9 1 @MOLECULE FDBF04033_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.1247 2 C 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.1275 3 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0165 4 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0280 5 C3 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0304 6 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0457 7 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0348 8 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.2116 9 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.2851 10 H 20.7940 -11.3760 -0.0460 H 1 UNK 0.0628 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 6 ar 6 4 5 1 7 6 7 ar 8 6 10 1 9 7 8 ar 10 8 9 1 @MOLECULE FDBF04033_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.1249 2 C 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.1223 3 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0169 4 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0203 5 C3 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0311 6 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0011 7 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0377 8 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.1502 9 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.5041 10 H 23.6680 -7.7540 -0.8720 H 1 UNK 0.2923 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 6 ar 6 4 5 1 7 6 7 ar 8 7 8 ar 9 8 9 1 10 9 10 1 @MOLECULE FDBF04035_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2098 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.2403 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2198 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.0517 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0866 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1141 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0797 8 N2 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.1777 9 C4 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0733 10 C5 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0124 11 C6 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0206 12 C7 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0311 13 C8 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0042 14 C9 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0010 15 C10 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.0166 16 H 15.9360 -5.9120 0.3210 H 1 UNK 0.0846 @BOND 1 1 2 ar 2 1 6 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 16 1 7 4 5 ar 8 5 6 ar 9 5 7 1 10 8 9 1 11 9 15 ar 12 9 10 ar 13 10 11 ar 14 11 13 ar 15 11 12 1 16 13 14 ar 17 14 15 ar @MOLECULE FDBF04035_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2097 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.2409 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2097 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.1148 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0960 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1148 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0790 8 N2 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.1783 9 C4 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0655 10 C5 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0117 11 C6 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0206 12 C7 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0311 13 C8 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0048 14 C9 21.7570 -9.4610 -0.3700 C.ar 1 UNK -0.0074 15 C10 21.6570 -8.0700 -0.2710 C.ar 1 UNK -0.0297 16 H 22.4880 -7.4220 -0.5860 H 1 UNK 0.0643 @BOND 1 1 2 ar 2 1 6 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 8 9 1 10 9 15 ar 11 9 10 ar 12 10 11 ar 13 11 13 ar 14 11 12 1 15 13 14 ar 16 14 15 ar 17 15 16 1 @MOLECULE FDBF04035_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2097 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.2409 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2097 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.1148 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0960 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1148 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0790 8 N2 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.1777 9 C4 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0732 10 C5 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0118 11 C6 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0283 12 C7 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0304 13 C8 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0489 14 C9 21.7570 -9.4610 -0.3700 C.ar 1 UNK -0.0073 15 C10 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.0160 16 H 20.7940 -11.3760 -0.0460 H 1 UNK 0.0627 @BOND 1 1 2 ar 2 1 6 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 8 9 1 10 9 15 ar 11 9 10 ar 12 10 11 ar 13 11 13 ar 14 11 12 1 15 13 14 ar 16 13 16 1 17 14 15 ar @MOLECULE FDBF04036_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 13.0100 -7.0440 0.9440 S.O2 1 UNK 0.0064 2 O 13.0910 -8.4010 0.4400 O.2 1 UNK -0.1687 3 O1 13.7770 -6.6780 2.1190 O.2 1 UNK -0.1687 4 C 11.2780 -6.6580 1.2690 C.3 1 UNK 0.1339 5 C1 10.3810 -7.0550 0.0810 C.3 1 UNK 0.0257 6 C2 11.1110 -5.1600 1.5870 C.3 1 UNK 0.0257 7 C3 14.7680 -5.5470 -0.5500 C.ar 1 UNK -0.0279 8 C4 13.4350 -5.9300 -0.3730 C.ar 1 UNK 0.0978 9 C5 12.4580 -5.4650 -1.2570 C.ar 1 UNK 0.0177 10 C6 12.7970 -4.5880 -2.2890 C.ar 1 UNK 0.0013 11 C7 14.1240 -4.1830 -2.4490 C.ar 1 UNK -0.0005 12 C8 15.1080 -4.6710 -1.5850 C.ar 1 UNK -0.0071 13 H 15.5400 -5.9410 0.1270 H 1 UNK 0.0643 @BOND 1 1 8 1 2 1 2 2 3 1 4 1 4 1 3 2 5 4 5 1 6 4 6 1 7 7 12 ar 8 7 8 ar 9 7 13 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF04038_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.4870 -7.4930 0.2300 C.ar 1 UNK -0.0113 2 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK -0.0096 3 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0223 4 C3 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0310 5 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0012 6 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0359 7 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.1305 8 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.4798 9 C7 23.9590 -7.9080 -0.9330 C.3 1 UNK 0.1661 10 C8 24.5420 -8.4920 0.3690 C.3 1 UNK 0.0472 11 C9 24.9560 -6.8910 -1.5160 C.3 1 UNK 0.0472 12 H 20.4180 -6.3970 0.3000 H 1 UNK 0.0660 @BOND 1 1 7 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 5 ar 6 3 4 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF04038_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0365 2 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK -0.0017 3 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0294 4 C3 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0304 5 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0460 6 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0283 7 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.1378 8 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.4792 9 C7 23.9590 -7.9080 -0.9330 C.3 1 UNK 0.1661 10 C8 24.5420 -8.4920 0.3690 C.3 1 UNK 0.0472 11 C9 24.9560 -6.8910 -1.5160 C.3 1 UNK 0.0472 12 H 20.7940 -11.3760 -0.0460 H 1 UNK 0.0628 @BOND 1 1 7 ar 2 1 2 ar 3 2 3 ar 4 3 5 ar 5 3 4 1 6 5 6 ar 7 5 12 1 8 6 7 ar 9 7 8 1 10 8 9 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF04039_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2322 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.1189 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2174 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.1648 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.1100 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1141 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0776 8 N2 15.7180 -6.0310 0.2820 N.pl3 1 UNK -0.1934 9 C4 14.7680 -5.5470 -0.5500 C.ar 1 UNK 0.0721 10 C5 13.4350 -5.9300 -0.3730 C.ar 1 UNK 0.0166 11 C6 12.4580 -5.4650 -1.2570 C.ar 1 UNK 0.0013 12 C7 12.7970 -4.5880 -2.2890 C.ar 1 UNK 0.0001 13 C8 14.1240 -4.1830 -2.4490 C.ar 1 UNK 0.0013 14 C9 15.1080 -4.6710 -1.5850 C.ar 1 UNK 0.0166 15 H 20.1850 -6.0180 0.3460 H 1 UNK 0.1048 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 15 1 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 5 7 1 10 8 9 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF04039_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2214 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.2002 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2063 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.1656 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.1100 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1149 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0776 8 N2 15.7180 -6.0310 0.2820 N.pl3 1 UNK -0.1940 9 C4 14.7680 -5.5470 -0.5500 C.ar 1 UNK 0.0644 10 C5 13.4350 -5.9300 -0.3730 C.ar 1 UNK -0.0297 11 C6 12.4580 -5.4650 -1.2570 C.ar 1 UNK -0.0071 12 C7 12.7970 -4.5880 -2.2890 C.ar 1 UNK -0.0005 13 C8 14.1240 -4.1830 -2.4490 C.ar 1 UNK 0.0013 14 C9 15.1080 -4.6710 -1.5850 C.ar 1 UNK 0.0159 15 H 13.1720 -6.6200 0.4420 H 1 UNK 0.0643 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 5 7 1 9 8 9 1 10 9 14 ar 11 9 10 ar 12 10 11 ar 13 10 15 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF04040_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.2626 2 C 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.0949 3 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0146 4 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0204 5 C3 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0311 6 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0011 7 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0379 8 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.1527 9 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.4779 10 C7 23.9590 -7.9080 -0.9330 C.3 1 UNK 0.1662 11 C8 24.5420 -8.4920 0.3690 C.3 1 UNK 0.0472 12 C9 24.9560 -6.8910 -1.5160 C.3 1 UNK 0.0472 13 H 19.4590 -5.5960 0.4490 H 1 UNK 0.1701 @BOND 1 1 2 1 2 1 13 1 3 2 8 ar 4 2 3 ar 5 3 4 ar 6 4 6 ar 7 4 5 1 8 6 7 ar 9 7 8 ar 10 8 9 1 11 9 10 1 12 10 12 1 13 10 11 1 @MOLECULE FDBF04040_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.1249 2 C 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.1225 3 C1 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0163 4 C2 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0280 5 C3 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0304 6 C4 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0459 7 C5 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0297 8 C6 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.1543 9 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.4778 10 C7 23.9590 -7.9080 -0.9330 C.3 1 UNK 0.1662 11 C8 24.5420 -8.4920 0.3690 C.3 1 UNK 0.0472 12 C9 24.9560 -6.8910 -1.5160 C.3 1 UNK 0.0472 13 H 20.7940 -11.3760 -0.0460 H 1 UNK 0.0628 @BOND 1 1 2 1 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 4 6 ar 6 4 5 1 7 6 7 ar 8 6 13 1 9 7 8 ar 10 8 9 1 11 9 10 1 12 10 12 1 13 10 11 1 @MOLECULE FDBF04041_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2098 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.2404 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2198 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.0517 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0866 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1141 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0797 8 N2 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.1744 9 C4 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.1120 10 C5 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0156 11 C6 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0204 12 C7 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0311 13 C8 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0009 14 C9 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0431 15 C10 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.2108 16 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.2852 17 H 15.9360 -5.9120 0.3210 H 1 UNK 0.0846 @BOND 1 1 2 ar 2 1 6 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 17 1 7 4 5 ar 8 5 6 ar 9 5 7 1 10 8 9 1 11 9 15 ar 12 9 10 ar 13 10 11 ar 14 11 13 ar 15 11 12 1 16 13 14 ar 17 14 15 ar 18 15 16 1 @MOLECULE FDBF04041_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2097 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.2410 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2097 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.1148 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0960 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1148 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0790 8 N2 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.1744 9 C4 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.1120 10 C5 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0150 11 C6 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0281 12 C7 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0304 13 C8 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0457 14 C9 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0348 15 C10 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.2102 16 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.2852 17 H 20.7940 -11.3760 -0.0460 H 1 UNK 0.0628 @BOND 1 1 2 ar 2 1 6 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 8 9 1 10 9 15 ar 11 9 10 ar 12 10 11 ar 13 11 13 ar 14 11 12 1 15 13 14 ar 16 13 17 1 17 14 15 ar 18 15 16 1 @MOLECULE FDBF04041_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2097 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.2410 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2097 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.1148 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0960 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1148 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0790 8 N2 20.4020 -6.1450 0.3160 N.pl3 1 UNK -0.1746 9 C4 20.4870 -7.4930 0.2300 C.ar 1 UNK 0.1068 10 C5 19.4330 -8.3170 0.6390 C.ar 1 UNK 0.0154 11 C6 19.5350 -9.7070 0.5430 C.ar 1 UNK -0.0204 12 C7 18.3670 -10.5790 0.9950 C.3 1 UNK 0.0311 13 C8 20.7020 -10.2830 0.0350 C.ar 1 UNK -0.0011 14 C9 21.7570 -9.4610 -0.3700 C.ar 1 UNK 0.0376 15 C10 21.6570 -8.0700 -0.2710 C.ar 1 UNK 0.1488 16 O 22.7130 -7.2470 -0.6710 O.3 1 UNK -0.5042 17 H 23.6680 -7.7540 -0.8720 H 1 UNK 0.2923 @BOND 1 1 2 ar 2 1 6 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 8 9 1 10 9 15 ar 11 9 10 ar 12 10 11 ar 13 11 13 ar 14 11 12 1 15 13 14 ar 16 14 15 ar 17 15 16 1 18 16 17 1 @MOLECULE FDBF04042_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2323 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.1175 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2323 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.1128 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0959 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1128 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0790 8 H 20.1850 -6.0180 0.3460 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 @MOLECULE FDBF04042_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 19.3040 -4.1610 0.8020 N.ar 1 UNK -0.2216 2 C 19.2410 -5.4690 0.4800 C.ar 1 UNK 0.1983 3 N1 18.0440 -6.0720 0.3230 N.ar 1 UNK -0.2316 4 C1 16.8920 -5.3930 0.4880 C.ar 1 UNK 0.0505 5 C2 16.9340 -4.0500 0.8730 C.ar 1 UNK 0.0865 6 C3 18.1830 -3.4410 1.0080 C.ar 1 UNK 0.1129 7 Cl 15.4720 -3.1390 1.1920 Cl 1 UNK -0.0797 8 H 15.9360 -5.9120 0.3210 H 1 UNK 0.0846 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 5 7 1 @MOLECULE FDBF04044_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.1886 2 C 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3201 3 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.2858 4 C1 5.1120 -7.8500 1.8880 C.3 1 UNK 0.1122 5 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2510 6 C2 7.8780 -4.9230 0.8880 C.3 1 UNK 0.1168 7 C3 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0253 8 H 3.6000 -6.2240 1.6250 H 1 UNK 0.1511 @BOND 1 1 6 1 2 1 2 am 3 2 5 2 4 2 3 am 5 3 8 1 6 3 4 1 7 6 7 1 @MOLECULE FDBF04044_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.1933 2 C 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3390 3 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.1853 4 C1 5.1120 -7.8500 1.8880 C.3 1 UNK 0.1402 5 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2492 6 C2 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0753 7 C3 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0189 8 H 8.8530 -5.3800 0.6690 H 1 UNK 0.0544 @BOND 1 1 6 1 2 1 2 am 3 2 5 2 4 2 3 am 5 3 4 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF04044_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.1876 2 C 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3393 3 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.1853 4 C1 5.1120 -7.8500 1.8880 C.3 1 UNK 0.1402 5 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2492 6 C2 7.8780 -4.9230 0.8880 C.3 1 UNK 0.1123 7 C3 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0028 8 H 8.5590 -2.9690 1.5810 H 1 UNK 0.0330 @BOND 1 1 6 1 2 1 2 am 3 2 5 2 4 2 3 am 5 3 4 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF04044_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2590 -6.1360 1.6310 C.3 1 UNK 0.0691 2 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.1885 3 C1 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3230 4 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.2651 5 C2 5.1120 -7.8500 1.8880 C.3 1 UNK 0.1162 6 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2508 7 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.1168 8 C4 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0253 9 H 2.8420 -6.2040 0.6160 H 1 UNK 0.0539 @BOND 1 1 9 1 2 1 4 1 3 2 7 1 4 2 3 am 5 3 6 2 6 3 4 am 7 4 5 1 8 7 8 1 @MOLECULE FDBF04044_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2590 -6.1360 1.6310 C.3 1 UNK 0.1166 2 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.1945 3 C1 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3230 4 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.2594 5 C2 5.1120 -7.8500 1.8880 C.3 1 UNK 0.1166 6 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2508 7 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0753 8 C4 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0188 9 H 8.8530 -5.3800 0.6690 H 1 UNK 0.0544 @BOND 1 1 4 1 2 2 7 1 3 2 3 am 4 3 6 2 5 3 4 am 6 4 5 1 7 7 9 1 8 7 8 1 @MOLECULE FDBF04044_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2590 -6.1360 1.6310 C.3 1 UNK 0.1166 2 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.1888 3 C1 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3233 4 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.2594 5 C2 5.1120 -7.8500 1.8880 C.3 1 UNK 0.1166 6 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2508 7 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.1123 8 C4 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0028 9 H 8.5590 -2.9690 1.5810 H 1 UNK 0.0330 @BOND 1 1 4 1 2 2 7 1 3 2 3 am 4 3 6 2 5 3 4 am 6 4 5 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF04046_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0027 2 C1 11.3610 -5.2960 -0.4850 C.3 1 UNK -0.0263 3 C2 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0232 4 C3 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.1188 5 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1657 6 C4 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4629 7 O 17.6650 -5.9650 -1.1380 O.co2 1 UNK -0.2207 8 O1 16.6280 -4.4880 0.2160 O.co2 1 UNK -0.2207 9 H 11.9750 -5.0970 0.4060 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 2 1 3 2 9 1 4 3 4 1 5 4 5 1 6 5 6 am 7 6 7 ar 8 6 8 ar @MOLECULE FDBF04046_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0014 2 C1 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0000 3 C2 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0175 4 C3 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0771 5 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1718 6 C4 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4626 7 O 17.6650 -5.9650 -1.1380 O.co2 1 UNK -0.2207 8 O1 16.6280 -4.4880 0.2160 O.co2 1 UNK -0.2207 9 H 14.4920 -3.4950 -1.4270 H 1 UNK 0.0545 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 4 5 1 5 4 9 1 6 5 6 am 7 6 7 ar 8 6 8 ar @MOLECULE FDBF04046_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0018 2 C1 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0001 3 C2 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0235 4 C3 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.1187 5 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1689 6 C4 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4179 7 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4652 8 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2248 9 H 18.4950 -5.9020 -0.4180 H 1 UNK 0.2968 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 4 4 5 1 5 5 6 am 6 6 7 1 7 6 8 2 8 7 9 1 @MOLECULE FDBF04047_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0217 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2105 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2194 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2778 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0951 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0018 8 H 8.2340 -5.0900 0.8080 H 1 UNK 0.1269 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 8 1 6 3 4 2 7 5 6 1 @MOLECULE FDBF04047_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0213 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.1998 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.3201 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2633 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0916 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0046 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0018 8 H 13.0530 -5.7290 0.8720 H 1 UNK 0.0330 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 4 2 6 5 6 1 7 6 8 1 @MOLECULE FDBF04047_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0171 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.1995 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.3201 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2633 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0955 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0246 8 H 14.0450 -4.7300 -1.6170 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 4 2 6 5 6 1 7 7 8 1 @MOLECULE FDBF04048_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.8910 -6.1630 -0.3440 O.3 1 UNK -0.4294 2 C 7.7710 -5.2620 -0.7930 C.2 1 UNK 0.4209 3 O1 7.6720 -4.6850 -1.8650 O.2 1 UNK -0.2246 4 N 8.7720 -5.0800 0.0880 N.am 1 UNK -0.1748 5 C1 5.8050 -6.3580 -1.2590 C.3 1 UNK 0.2574 6 C2 11.1390 -4.5750 0.4410 C.3 1 UNK 0.0149 7 C3 10.9790 -4.6440 1.9720 C.3 1 UNK 0.0014 8 C4 11.5020 -5.9760 -0.0880 C.3 1 UNK 0.0014 9 C5 12.2760 -3.6010 0.0800 C.3 1 UNK 0.0014 10 C6 9.8190 -4.1220 -0.2220 C.3 1 UNK 0.0769 11 H 9.4800 -3.1180 0.0700 H 1 UNK 0.0545 @BOND 1 1 5 1 2 1 2 1 3 2 3 2 4 2 4 am 5 4 10 1 6 6 10 1 7 6 8 1 8 6 9 1 9 6 7 1 10 10 11 1 @MOLECULE FDBF04048_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.5920 7.2900 -0.0690 C.3 1 UNK 0.0014 2 C1 -5.1540 7.5600 0.4130 C.3 1 UNK 0.0161 3 C2 -5.1540 7.8210 1.9320 C.3 1 UNK 0.0014 4 C3 -4.1870 6.4060 0.0500 C.3 1 UNK 0.0770 5 C4 0.1390 7.1450 0.2440 C.3 1 UNK 0.2574 6 O -0.9870 8.0040 0.3480 O.3 1 UNK -0.4294 7 C5 -2.2830 7.6710 -0.0490 C.2 1 UNK 0.4209 8 O1 -2.8110 8.3550 -0.9570 O.2 1 UNK -0.2246 9 N -2.8480 6.6880 0.5410 N.am 1 UNK -0.1748 10 H -4.5160 5.4750 0.5350 H 1 UNK 0.0545 @BOND 1 1 2 1 2 2 4 1 3 2 3 1 4 4 10 1 5 4 9 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 am @MOLECULE FDBF04048_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.9610 4.8550 -0.0760 C.2 1 UNK 0.4209 2 O 16.8240 5.0480 0.8130 O.2 1 UNK -0.2246 3 N 14.7920 5.3720 -0.0800 N.am 1 UNK -0.1748 4 C1 14.8800 8.6230 1.9710 C.3 1 UNK 0.0014 5 C2 15.4890 7.4560 1.1690 C.3 1 UNK 0.0161 6 C3 16.0620 7.9470 -0.1740 C.3 1 UNK 0.0014 7 C4 14.5340 6.2380 1.0570 C.3 1 UNK 0.0770 8 C5 16.6160 4.5820 -2.3930 C.3 1 UNK 0.2574 9 O1 16.2990 4.0280 -1.1310 O.3 1 UNK -0.4294 10 H 13.4760 6.5380 1.0430 H 1 UNK 0.0545 @BOND 1 1 9 1 2 1 3 am 3 1 2 2 4 3 7 1 5 4 5 1 6 5 6 1 7 5 7 1 8 7 10 1 9 8 9 1 @MOLECULE FDBF04048_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0246 2 C1 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0190 3 C2 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.1183 4 C3 18.7460 -5.8820 -0.2010 C.3 1 UNK 0.2574 5 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1687 6 C4 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4212 7 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4294 8 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2246 9 H 11.5090 -5.0720 -0.8390 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 3 5 1 5 4 7 1 6 5 6 am 7 6 7 1 8 6 8 2 @MOLECULE FDBF04048_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0015 2 C1 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0175 3 C2 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0770 4 C3 18.7460 -5.8820 -0.2010 C.3 1 UNK 0.2574 5 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1748 6 C4 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4209 7 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4294 8 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2246 9 H 14.4920 -3.4950 -1.4270 H 1 UNK 0.0545 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 3 9 1 5 4 7 1 6 5 6 am 7 6 7 1 8 6 8 2 @MOLECULE FDBF04048_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0019 2 C1 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0236 3 C2 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.1187 4 C3 18.7460 -5.8820 -0.2010 C.3 1 UNK 0.1853 5 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1687 6 C4 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4208 7 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4382 8 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2246 9 H 19.5340 -6.5970 -0.4820 H 1 UNK 0.0813 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 4 7 1 5 4 9 1 6 5 6 am 7 6 7 1 8 6 8 2 @MOLECULE FDBF04048_H_7 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -16.5220 -11.4600 -14.0980 C.3 1 UNK 0.0770 2 N -15.2410 -11.8770 -14.6830 N.am 1 UNK -0.1748 3 C1 -14.8280 -11.0600 -15.7090 C.2 1 UNK 0.4209 4 O -15.3290 -11.5140 -16.8820 O.3 1 UNK -0.4294 5 C2 -15.3310 -10.5140 -17.9010 C.3 1 UNK 0.2574 6 O1 -14.1920 -10.0250 -15.5500 O.2 1 UNK -0.2246 7 C3 -17.0360 -12.4310 -13.0070 C.3 1 UNK 0.0161 8 C4 -17.3260 -13.8370 -13.5540 C.3 1 UNK 0.0014 9 C5 -18.3200 -11.9060 -12.3480 C.3 1 UNK 0.0014 10 H -16.5190 -10.3870 -13.8570 H 1 UNK 0.0545 @BOND 1 1 2 1 2 1 10 1 3 1 7 1 4 2 3 am 5 3 4 1 6 3 6 2 7 4 5 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF04049_H_10 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.7690 -2.6160 1.4200 C.3 1 UNK 0.0019 2 C1 7.8780 -4.9230 0.8880 C.3 1 UNK 0.1168 3 C2 3.2590 -6.1360 1.6310 C.3 1 UNK 0.0691 4 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.1885 5 C3 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3230 6 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.2651 7 C4 5.1120 -7.8500 1.8880 C.3 1 UNK 0.1162 8 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2508 9 C5 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0235 10 H 2.8420 -6.2040 0.6160 H 1 UNK 0.0539 @BOND 1 1 9 1 2 2 4 1 3 2 9 1 4 3 10 1 5 3 6 1 6 4 5 am 7 5 8 2 8 5 6 am 9 6 7 1 @MOLECULE FDBF04049_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2510 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.3201 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.1886 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.2858 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.1122 6 C2 5.4200 4.1940 0.9380 C.3 1 UNK 0.0218 7 C3 6.5670 4.9910 1.5850 C.3 1 UNK 0.0018 8 C4 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0018 9 C5 5.7970 2.7000 0.8410 C.3 1 UNK 0.1167 10 H 10.0520 2.5390 -0.6950 H 1 UNK 0.1511 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 9 1 5 4 5 1 6 4 10 1 7 6 8 1 8 6 9 1 9 6 7 1 @MOLECULE FDBF04049_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2492 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.3390 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.1933 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.1853 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.1402 6 C2 5.4200 4.1940 0.9380 C.3 1 UNK 0.0161 7 C3 6.5670 4.9910 1.5850 C.3 1 UNK 0.0014 8 C4 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0014 9 C5 5.7970 2.7000 0.8410 C.3 1 UNK 0.0752 10 H 4.8970 2.0880 0.6820 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 9 1 5 4 5 1 6 6 8 1 7 6 9 1 8 6 7 1 9 9 10 1 @MOLECULE FDBF04049_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2508 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.3230 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.1885 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.2651 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.1162 6 C2 10.3970 2.5630 -0.6230 C.3 1 UNK 0.0691 7 C3 5.4200 4.1940 0.9380 C.3 1 UNK 0.0218 8 C4 6.5670 4.9910 1.5850 C.3 1 UNK 0.0018 9 C5 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0018 10 C6 5.7970 2.7000 0.8410 C.3 1 UNK 0.1167 11 H 10.7830 1.6450 -0.1550 H 1 UNK 0.0539 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 10 1 5 4 5 1 6 4 6 1 7 6 11 1 8 7 9 1 9 7 10 1 10 7 8 1 @MOLECULE FDBF04049_H_4 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4560 2.7530 1.2370 O.2 1 UNK -0.2508 2 C 8.0850 2.5750 0.0860 C.2 1 UNK 0.3230 3 N 6.7730 2.4870 -0.2130 N.am 1 UNK -0.1945 4 N1 8.9780 2.4620 -0.9220 N.am 1 UNK -0.2594 5 C1 8.4950 2.2680 -2.2780 C.3 1 UNK 0.1166 6 C2 10.3970 2.5630 -0.6230 C.3 1 UNK 0.1166 7 C3 5.4200 4.1940 0.9380 C.3 1 UNK 0.0161 8 C4 6.5670 4.9910 1.5850 C.3 1 UNK 0.0014 9 C5 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0014 10 C6 5.7970 2.7000 0.8410 C.3 1 UNK 0.0752 11 H 4.8970 2.0880 0.6820 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 4 am 3 2 3 am 4 3 10 1 5 4 5 1 6 4 6 1 7 7 9 1 8 7 10 1 9 7 8 1 10 10 11 1 @MOLECULE FDBF04049_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.7690 -2.6160 1.4200 C.3 1 UNK -0.0246 2 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.1872 3 C1 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3393 4 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.1853 5 C2 5.1120 -7.8500 1.8880 C.3 1 UNK 0.1402 6 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2492 7 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.1165 8 C4 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0190 9 H 8.1510 -2.1270 0.6520 H 1 UNK 0.0313 @BOND 1 1 9 1 2 1 8 1 3 2 7 1 4 2 3 am 5 3 6 2 6 3 4 am 7 4 5 1 8 7 8 1 @MOLECULE FDBF04049_H_6 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.7690 -2.6160 1.4200 C.3 1 UNK 0.0019 2 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.1886 3 C1 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3201 4 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.2858 5 C2 5.1120 -7.8500 1.8880 C.3 1 UNK 0.1122 6 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2510 7 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.1168 8 C4 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0235 9 H 3.6000 -6.2240 1.6250 H 1 UNK 0.1511 @BOND 1 1 8 1 2 2 7 1 3 2 3 am 4 3 6 2 5 3 4 am 6 4 9 1 7 4 5 1 8 7 8 1 @MOLECULE FDBF04049_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.7690 -2.6160 1.4200 C.3 1 UNK 0.0015 2 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.1933 3 C1 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3390 4 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.1853 5 C2 5.1120 -7.8500 1.8880 C.3 1 UNK 0.1402 6 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2492 7 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0753 8 C4 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0174 9 H 8.8530 -5.3800 0.6690 H 1 UNK 0.0544 @BOND 1 1 8 1 2 2 7 1 3 2 3 am 4 3 6 2 5 3 4 am 6 4 5 1 7 7 9 1 8 7 8 1 @MOLECULE FDBF04049_H_8 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.7690 -2.6160 1.4200 C.3 1 UNK -0.0246 2 C1 7.8780 -4.9230 0.8880 C.3 1 UNK 0.1165 3 C2 3.2590 -6.1360 1.6310 C.3 1 UNK 0.1166 4 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.1885 5 C3 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3233 6 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.2594 7 C4 5.1120 -7.8500 1.8880 C.3 1 UNK 0.1166 8 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2508 9 C5 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0190 10 H 8.1510 -2.1270 0.6520 H 1 UNK 0.0313 @BOND 1 1 10 1 2 1 9 1 3 2 4 1 4 2 9 1 5 3 6 1 6 4 5 am 7 5 8 2 8 5 6 am 9 6 7 1 @MOLECULE FDBF04049_H_9 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.7690 -2.6160 1.4200 C.3 1 UNK 0.0015 2 C1 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0752 3 C2 3.2590 -6.1360 1.6310 C.3 1 UNK 0.1166 4 N 6.8810 -5.9140 1.2560 N.am 1 UNK -0.1945 5 C3 5.5800 -5.5550 1.2900 C.2 1 UNK 0.3230 6 N1 4.6650 -6.4980 1.6050 N.am 1 UNK -0.2594 7 C4 5.1120 -7.8500 1.8880 C.3 1 UNK 0.1166 8 O 5.2360 -4.4100 1.0390 O.2 1 UNK -0.2508 9 C5 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0174 10 H 8.8530 -5.3800 0.6690 H 1 UNK 0.0544 @BOND 1 1 9 1 2 2 10 1 3 2 4 1 4 2 9 1 5 3 6 1 6 4 5 am 7 5 8 2 8 5 6 am 9 6 7 1 @MOLECULE FDBF04050_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0217 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2105 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2194 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2778 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0951 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0018 8 C5 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0001 9 H 8.2340 -5.0900 0.8080 H 1 UNK 0.1269 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 9 1 6 3 4 2 7 5 6 1 8 7 8 1 @MOLECULE FDBF04050_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0213 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.1995 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.3201 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2633 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0958 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0028 8 C5 14.3790 -4.5870 -1.3680 C.3 1 UNK -0.0263 9 H 14.4920 -3.4950 -1.4270 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 4 2 6 5 6 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF04050_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5160 -1.5370 -1.0580 C.3 1 UNK 0.0955 2 C1 -2.7450 -2.4220 -1.3430 C.3 1 UNK 0.0175 3 O -1.4690 0.7040 0.7720 O.2 1 UNK -0.2633 4 C2 -1.7540 0.8560 -0.4130 C.2 1 UNK 0.3201 5 N -1.8030 -0.1530 -1.3620 N.am 1 UNK -0.1995 6 C3 -3.9990 -2.0350 -0.5400 C.3 1 UNK -0.0208 7 C4 -5.1620 -2.9750 -0.8570 C.3 1 UNK -0.0045 8 C5 -0.3060 -2.0310 -1.8720 C.3 1 UNK 0.0234 9 H -3.7930 -2.0780 0.5400 H 1 UNK 0.0316 @BOND 1 1 8 1 2 1 5 1 3 1 2 1 4 2 6 1 5 3 4 2 6 4 5 am 7 6 7 1 8 6 9 1 @MOLECULE FDBF04050_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5160 -1.5370 -1.0580 C.3 1 UNK 0.0916 2 C1 -2.7450 -2.4220 -1.3430 C.3 1 UNK 0.0213 3 O -1.4690 0.7040 0.7720 O.2 1 UNK -0.2633 4 C2 -1.7540 0.8560 -0.4130 C.2 1 UNK 0.3201 5 N -1.8030 -0.1530 -1.3620 N.am 1 UNK -0.1998 6 C3 -3.9990 -2.0350 -0.5400 C.3 1 UNK 0.0018 7 C4 -5.1620 -2.9750 -0.8570 C.3 1 UNK 0.0001 8 C5 -0.3060 -2.0310 -1.8720 C.3 1 UNK -0.0046 9 H 0.6550 -1.6770 -1.4730 H 1 UNK 0.0330 @BOND 1 1 8 1 2 1 5 1 3 1 2 1 4 2 6 1 5 3 4 2 6 4 5 am 7 6 7 1 8 8 9 1 @MOLECULE FDBF04051_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0213 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2418 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0911 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0046 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0964 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0018 9 H 13.0530 -5.7290 0.8720 H 1 UNK 0.0330 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 6 9 1 @MOLECULE FDBF04051_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0217 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2370 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2737 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0954 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0609 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0018 9 H 7.1230 -5.6730 1.1670 H 1 UNK 0.0410 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 7 9 1 @MOLECULE FDBF04051_H_3 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0217 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2370 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2737 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0954 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0609 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0018 9 H 7.9900 -4.1560 1.6700 H 1 UNK 0.0410 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 7 9 1 @MOLECULE FDBF04051_H_4 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0171 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2072 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2418 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0950 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0964 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0246 9 H 14.0450 -4.7300 -1.6170 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 8 9 1 @MOLECULE FDBF04052_H_10 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0234 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2054 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2410 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2734 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.1151 6 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0823 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0019 8 C5 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0167 9 H 8.5590 -2.9690 1.5810 H 1 UNK 0.0317 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 6 1 6 3 4 2 7 6 8 1 8 8 9 1 @MOLECULE FDBF04052_H_1 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2734 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2410 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2115 4 C1 2.2780 -0.5410 0.3110 C.3 1 UNK 0.0735 5 C2 2.9500 -1.8660 -0.1600 C.3 1 UNK 0.0148 6 C3 4.3920 -2.0080 0.3650 C.3 1 UNK 0.0014 7 C4 2.9800 -1.9410 -1.6990 C.3 1 UNK 0.0014 8 C5 2.1270 -3.0690 0.3510 C.3 1 UNK 0.0014 9 C6 -2.2500 1.4920 0.2960 C.3 1 UNK 0.0101 10 C7 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0868 11 H 2.7800 0.3710 -0.0440 H 1 UNK 0.0544 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 1 5 4 5 1 6 4 11 1 7 5 7 1 8 5 8 1 9 5 6 1 10 9 10 1 @MOLECULE FDBF04052_H_2 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2734 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2410 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2054 4 C1 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1150 5 C2 2.9500 -1.8660 -0.1600 C.3 1 UNK 0.0201 6 C3 4.3920 -2.0080 0.3650 C.3 1 UNK 0.0018 7 C4 2.9800 -1.9410 -1.6990 C.3 1 UNK 0.0018 8 C5 2.1270 -3.0690 0.3510 C.3 1 UNK 0.0018 9 C6 -2.2500 1.4920 0.2960 C.3 1 UNK -0.0167 10 C7 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0823 11 H -2.0260 2.3650 -0.3360 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 8 1 8 5 6 1 9 9 11 1 10 9 10 1 @MOLECULE FDBF04052_H_3 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1770 0.8360 1.6790 O.2 1 UNK -0.2737 2 C -0.0430 0.2690 0.6100 C.2 1 UNK 0.2369 3 N 0.9080 -0.4220 -0.1260 N.am 1 UNK -0.2057 4 C1 2.2780 -0.5410 0.3110 C.3 1 UNK 0.1150 5 C2 2.9500 -1.8660 -0.1600 C.3 1 UNK 0.0201 6 C3 4.3920 -2.0080 0.3650 C.3 1 UNK 0.0018 7 C4 2.9800 -1.9410 -1.6990 C.3 1 UNK 0.0018 8 C5 2.1270 -3.0690 0.3510 C.3 1 UNK 0.0018 9 C6 -2.2500 1.4920 0.2960 C.3 1 UNK 0.0050 10 C7 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0562 11 H -1.9340 -0.6970 0.2860 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 3 am 3 2 10 1 4 3 4 1 5 4 5 1 6 5 7 1 7 5 8 1 8 5 6 1 9 9 10 1 10 10 11 1 @MOLECULE FDBF04052_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2734 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2410 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2054 4 C1 8.9800 -2.7080 -0.2730 C.3 1 UNK -0.0167 5 C2 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0823 6 C3 14.4830 -3.4900 -0.8600 C.3 1 UNK 0.0217 7 C4 13.6180 -4.0930 -1.9850 C.3 1 UNK 0.0018 8 C5 15.8980 -3.2370 -1.4130 C.3 1 UNK 0.0018 9 C6 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.1151 10 H 8.1010 -2.7340 0.3880 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 9 1 5 4 10 1 6 4 5 1 7 6 7 1 8 6 8 1 9 6 9 1 @MOLECULE FDBF04052_H_5 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2737 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2369 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2057 4 C1 8.9800 -2.7080 -0.2730 C.3 1 UNK 0.0050 5 C2 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0562 6 C3 14.4830 -3.4900 -0.8600 C.3 1 UNK 0.0217 7 C4 13.6180 -4.0930 -1.9850 C.3 1 UNK 0.0018 8 C5 15.8980 -3.2370 -1.4130 C.3 1 UNK 0.0018 9 C6 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.1151 10 H 10.3900 -3.8030 0.9810 H 1 UNK 0.0408 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 9 1 5 4 5 1 6 5 10 1 7 6 7 1 8 6 8 1 9 6 9 1 @MOLECULE FDBF04052_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3580 -2.2500 -1.4980 O.2 1 UNK -0.2733 2 C 11.4810 -2.4490 -0.2990 C.2 1 UNK 0.2414 3 N 12.6600 -2.3790 0.3480 N.am 1 UNK -0.2058 4 C1 8.9800 -2.7080 -0.2730 C.3 1 UNK 0.0101 5 C2 10.2850 -2.7980 0.5470 C.3 1 UNK 0.0868 6 C3 14.4830 -3.4900 -0.8600 C.3 1 UNK 0.0011 7 C4 13.6180 -4.0930 -1.9850 C.3 1 UNK -0.0025 8 C5 15.8980 -3.2370 -1.4130 C.3 1 UNK -0.0025 9 C6 13.8740 -2.1440 -0.4130 C.3 1 UNK 0.1111 10 H 14.5470 -4.1720 0.0010 H 1 UNK 0.0335 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 9 1 5 4 5 1 6 6 7 1 7 6 8 1 8 6 9 1 9 6 10 1 @MOLECULE FDBF04052_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0174 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2115 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2410 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2734 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0736 6 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0868 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0015 8 C5 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0101 9 H 11.9750 -5.0970 0.4060 H 1 UNK 0.0544 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 6 1 6 3 4 2 7 5 9 1 8 6 8 1 @MOLECULE FDBF04052_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0234 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2057 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2369 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2737 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.1151 6 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0562 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0019 8 C5 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0050 9 H 7.1230 -5.6730 1.1670 H 1 UNK 0.0408 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 6 1 6 3 4 2 7 6 9 1 8 6 8 1 @MOLECULE FDBF04052_H_9 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0189 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2054 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2414 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.1148 6 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0868 7 C4 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0246 8 C5 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0101 9 H 14.0450 -4.7300 -1.6170 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 6 1 6 3 4 2 7 6 8 1 8 7 9 1 @MOLECULE FDBF04053_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0028 2 C1 11.3610 -5.2960 -0.4850 C.3 1 UNK -0.0263 3 C2 14.5370 -3.0580 -1.4500 C.3 1 UNK 0.0235 4 C3 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0215 5 C4 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0989 6 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1675 7 C5 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4629 8 O 17.6650 -5.9650 -1.1380 O.co2 1 UNK -0.2207 9 O1 16.6280 -4.4880 0.2160 O.co2 1 UNK -0.2207 10 H 11.9750 -5.0970 0.4060 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 2 1 3 2 10 1 4 3 5 1 5 4 5 1 6 5 6 1 7 6 7 am 8 7 8 ar 9 7 9 ar @MOLECULE FDBF04053_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0018 2 C1 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0001 3 C2 14.5370 -3.0580 -1.4500 C.3 1 UNK -0.0045 4 C3 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0215 5 C4 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0946 6 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1678 7 C5 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4629 8 O 17.6650 -5.9650 -1.1380 O.co2 1 UNK -0.2207 9 O1 16.6280 -4.4880 0.2160 O.co2 1 UNK -0.2207 10 H 14.0840 -2.6360 -0.5410 H 1 UNK 0.0330 @BOND 1 1 4 1 2 1 2 1 3 3 5 1 4 3 10 1 5 4 5 1 6 5 6 1 7 6 7 am 8 7 8 ar 9 7 9 ar @MOLECULE FDBF04053_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0018 2 C1 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0001 3 C2 14.5370 -3.0580 -1.4500 C.3 1 UNK 0.0235 4 C3 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0218 5 C4 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0988 6 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1707 7 C5 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4179 8 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4652 9 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2248 10 H 18.4950 -5.9020 -0.4180 H 1 UNK 0.2968 @BOND 1 1 4 1 2 1 2 1 3 3 5 1 4 4 5 1 5 5 6 1 6 6 7 am 7 7 8 1 8 7 9 2 9 8 10 1 @MOLECULE FDBF04054_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0101 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0868 3 C2 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0188 4 C3 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0737 5 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 6 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2410 7 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2115 8 H 4.1830 -0.8030 -0.2760 H 1 UNK 0.0544 @BOND 1 1 2 1 2 2 6 1 3 3 4 1 4 4 8 1 5 4 7 1 6 5 6 2 7 6 7 am @MOLECULE FDBF04054_H_11 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK -0.0172 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0740 3 C2 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0252 4 C3 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1152 5 C4 8.7870 0.8180 1.1090 C.3 1 UNK 0.0093 6 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 7 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2406 8 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2054 9 H 7.8100 3.5430 0.8320 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 9 1 3 2 7 1 4 2 5 1 5 3 4 1 6 4 8 1 7 6 7 2 8 7 8 am @MOLECULE FDBF04054_H_12 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0096 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0782 3 C2 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0029 4 C3 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1106 5 C4 8.7870 0.8180 1.1090 C.3 1 UNK 0.0096 6 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 7 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2409 8 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2058 9 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0330 @BOND 1 1 2 1 2 2 7 1 3 2 5 1 4 3 4 1 5 3 9 1 6 4 8 1 7 6 7 2 8 7 8 am @MOLECULE FDBF04054_H_13 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0096 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0782 3 C2 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0188 4 C3 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0737 5 C4 8.7870 0.8180 1.1090 C.3 1 UNK 0.0096 6 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 7 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2406 8 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2115 9 H 4.1830 -0.8030 -0.2760 H 1 UNK 0.0544 @BOND 1 1 2 1 2 2 7 1 3 2 5 1 4 3 4 1 5 4 9 1 6 4 8 1 7 6 7 2 8 7 8 am @MOLECULE FDBF04054_H_14 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0093 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0740 3 C2 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0252 4 C3 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1152 5 C4 8.7870 0.8180 1.1090 C.3 1 UNK -0.0172 6 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2734 7 C5 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2406 8 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2054 9 H 9.8330 0.7410 0.7760 H 1 UNK 0.0317 @BOND 1 1 2 1 2 2 7 1 3 2 5 1 4 3 4 1 5 4 8 1 6 5 9 1 7 6 7 2 8 7 8 am @MOLECULE FDBF04054_H_15 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0170 -1.0920 -0.9230 O.2 1 UNK -0.2733 2 C -3.8540 -0.2320 -0.0610 C.2 1 UNK 0.2414 3 N -3.0690 0.8850 -0.1630 N.am 1 UNK -0.2058 4 C1 -2.2960 1.1880 -1.3870 C.3 1 UNK 0.1106 5 C2 -0.9070 0.5640 -1.3040 C.3 1 UNK -0.0029 6 C3 -4.5230 -0.2840 1.3000 C.3 1 UNK 0.0868 7 C4 -5.4350 -1.4870 1.4570 C.3 1 UNK 0.0101 8 H -0.3290 0.9250 -0.4420 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 4 5 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF04054_H_16 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0046 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2413 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0912 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0231 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0868 8 C5 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0101 9 H 12.8280 -4.9230 -2.0900 H 1 UNK 0.0330 @BOND 1 1 9 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 7 8 1 @MOLECULE FDBF04054_H_17 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0231 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2413 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0912 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0046 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0868 8 C5 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0101 9 H 13.0530 -5.7290 0.8720 H 1 UNK 0.0330 @BOND 1 1 5 1 2 2 5 1 3 2 3 am 4 3 7 1 5 3 4 2 6 5 6 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF04054_H_18 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0234 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2369 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2737 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0954 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0562 8 C5 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0050 9 H 7.1230 -5.6730 1.1670 H 1 UNK 0.0408 @BOND 1 1 5 1 2 2 5 1 3 2 3 am 4 3 7 1 5 3 4 2 6 5 6 1 7 7 9 1 8 7 8 1 @MOLECULE FDBF04054_H_19 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0234 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2072 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2410 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2734 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0954 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0823 8 C5 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0167 9 H 8.5590 -2.9690 1.5810 H 1 UNK 0.0317 @BOND 1 1 5 1 2 2 5 1 3 2 3 am 4 3 7 1 5 3 4 2 6 5 6 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF04054_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2369 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2057 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0562 5 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0050 6 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 7 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1152 8 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0408 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 3 7 1 5 4 8 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF04054_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2410 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2734 3 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2115 4 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0868 5 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0101 6 C3 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0188 7 C4 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.0737 8 H 12.3300 -19.1410 -0.4250 H 1 UNK 0.0544 @BOND 1 1 3 am 2 1 4 1 3 1 2 2 4 3 7 1 5 4 5 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF04054_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2369 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2737 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0562 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0050 5 H 7.8650 -17.7510 -0.1880 H 1 UNK 0.0408 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2057 7 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1152 8 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 @BOND 1 1 6 am 2 1 3 1 3 1 2 2 4 3 5 1 5 3 4 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF04054_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2410 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2734 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0823 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK -0.0167 5 H 9.8760 -15.5820 0.7160 H 1 UNK 0.0317 6 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2054 7 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1152 8 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK 0.0252 @BOND 1 1 6 am 2 1 3 1 3 1 2 2 4 3 4 1 5 4 5 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF04054_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.9760 -18.0610 -0.4870 C.2 1 UNK 0.2414 2 O 9.8970 -19.2520 -0.2310 O.2 1 UNK -0.2733 3 C1 8.7830 -17.1610 -0.3250 C.3 1 UNK 0.0868 4 C2 8.9790 -16.2010 0.8670 C.3 1 UNK 0.0101 5 N 11.1000 -17.4620 -0.9230 N.am 1 UNK -0.2058 6 C3 12.3150 -18.2410 -1.0570 C.3 1 UNK 0.1106 7 C4 13.5130 -17.2850 -0.9070 C.3 1 UNK -0.0029 8 H 14.3110 -17.7730 -0.3280 H 1 UNK 0.0330 @BOND 1 1 5 am 2 1 3 1 3 1 2 2 4 3 4 1 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF04054_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0167 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0823 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2734 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2410 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2054 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1152 7 C4 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0252 8 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0317 @BOND 1 1 2 1 2 1 8 1 3 2 4 1 4 3 4 2 5 4 5 am 6 5 6 1 7 6 7 1 @MOLECULE FDBF04054_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0101 2 C1 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.0868 3 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2734 4 C2 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2410 5 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2115 6 C3 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.0737 7 C4 0.9900 -1.7400 0.3720 C.3 1 UNK 0.0188 8 H 1.2600 0.1750 -0.6430 H 1 UNK 0.0544 @BOND 1 1 2 1 2 2 4 1 3 3 4 2 4 4 5 am 5 5 6 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF04054_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0050 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0562 3 C2 5.6340 -2.4260 -0.1390 C.3 1 UNK 0.0252 4 C3 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1152 5 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2737 6 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2369 7 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2057 8 H 8.5580 1.0190 0.7940 H 1 UNK 0.0408 @BOND 1 1 2 1 2 2 6 1 3 2 8 1 4 3 4 1 5 4 7 1 6 5 6 2 7 6 7 am @MOLECULE FDBF04054_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1620 2.6880 0.5880 C.3 1 UNK 0.0101 2 C1 7.9810 1.5230 0.0040 C.3 1 UNK 0.0868 3 C2 5.6340 -2.4260 -0.1390 C.3 1 UNK -0.0029 4 C3 5.2320 -0.9950 -0.5470 C.3 1 UNK 0.1106 5 O 7.2840 0.2570 -1.8510 O.2 1 UNK -0.2733 6 C4 7.0880 0.5320 -0.6780 C.2 1 UNK 0.2414 7 N 6.1010 -0.0060 0.0640 N.am 1 UNK -0.2058 8 H 6.7300 -2.5190 -0.1320 H 1 UNK 0.0330 @BOND 1 1 2 1 2 2 6 1 3 3 4 1 4 3 8 1 5 4 7 1 6 5 6 2 7 6 7 am @MOLECULE FDBF04055_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0246 2 C1 14.5370 -3.0580 -1.4500 C.3 1 UNK 0.0235 3 C2 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0173 4 C3 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0984 5 C4 18.7460 -5.8820 -0.2010 C.3 1 UNK 0.2574 6 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1705 7 C5 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4212 8 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4294 9 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2246 10 H 11.5090 -5.0720 -0.8390 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 10 1 3 2 4 1 4 3 4 1 5 4 6 1 6 5 8 1 7 6 7 am 8 7 8 1 9 7 9 2 @MOLECULE FDBF04055_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0018 2 C1 14.5370 -3.0580 -1.4500 C.3 1 UNK -0.0045 3 C2 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0214 4 C3 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0945 5 C4 18.7460 -5.8820 -0.2010 C.3 1 UNK 0.2574 6 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1708 7 C5 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4212 8 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4294 9 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2246 10 H 14.0840 -2.6360 -0.5410 H 1 UNK 0.0330 @BOND 1 1 3 1 2 2 4 1 3 2 10 1 4 3 4 1 5 4 6 1 6 5 8 1 7 6 7 am 8 7 8 1 9 7 9 2 @MOLECULE FDBF04055_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0018 2 C1 14.5370 -3.0580 -1.4500 C.3 1 UNK 0.0235 3 C2 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0218 4 C3 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0988 5 C4 18.7460 -5.8820 -0.2010 C.3 1 UNK 0.1853 6 N 15.6090 -5.3040 -1.6480 N.am 1 UNK -0.1705 7 C5 16.6330 -5.1950 -0.7810 C.2 1 UNK 0.4208 8 O 17.6650 -5.9650 -1.1380 O.3 1 UNK -0.4382 9 O1 16.6280 -4.4880 0.2160 O.2 1 UNK -0.2246 10 H 19.5340 -6.5970 -0.4820 H 1 UNK 0.0813 @BOND 1 1 3 1 2 2 4 1 3 3 4 1 4 4 6 1 5 5 8 1 6 5 10 1 7 6 7 am 8 7 8 1 9 7 9 2 @MOLECULE FDBF04056_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0213 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2418 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0911 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0046 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0964 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0018 9 C6 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0001 10 H 13.0530 -5.7290 0.8720 H 1 UNK 0.0330 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 6 10 1 9 8 9 1 @MOLECULE FDBF04056_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0217 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2370 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2737 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0954 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0609 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0018 9 C6 14.3790 -4.5870 -1.3680 C.3 1 UNK 0.0001 10 H 7.9900 -4.1560 1.6700 H 1 UNK 0.0410 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 7 10 1 9 8 9 1 @MOLECULE FDBF04056_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0213 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2072 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2418 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0954 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0964 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0028 9 C6 14.3790 -4.5870 -1.3680 C.3 1 UNK -0.0263 10 H 14.4920 -3.4950 -1.4270 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 8 9 1 9 9 10 1 @MOLECULE FDBF04056_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5160 -1.5370 -1.0580 C.3 1 UNK 0.0954 2 C1 -2.7450 -2.4220 -1.3430 C.3 1 UNK 0.0217 3 O -1.4690 0.7040 0.7720 O.2 1 UNK -0.2737 4 C2 -1.7540 0.8560 -0.4130 C.2 1 UNK 0.2370 5 N -1.8030 -0.1530 -1.3620 N.am 1 UNK -0.2075 6 C3 -2.1040 2.2050 -1.0160 C.3 1 UNK 0.0609 7 C4 -3.9990 -2.0350 -0.5400 C.3 1 UNK 0.0018 8 C5 -5.1620 -2.9750 -0.8570 C.3 1 UNK 0.0001 9 C6 -0.3060 -2.0310 -1.8720 C.3 1 UNK 0.0234 10 H -2.0700 3.0180 -0.2750 H 1 UNK 0.0410 @BOND 1 1 9 1 2 1 5 1 3 1 2 1 4 2 7 1 5 3 4 2 6 4 5 am 7 4 6 1 8 6 10 1 9 7 8 1 @MOLECULE FDBF04056_H_5 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5160 -1.5370 -1.0580 C.3 1 UNK 0.0951 2 C1 -2.7450 -2.4220 -1.3430 C.3 1 UNK 0.0174 3 O -1.4690 0.7040 0.7720 O.2 1 UNK -0.2733 4 C2 -1.7540 0.8560 -0.4130 C.2 1 UNK 0.2418 5 N -1.8030 -0.1530 -1.3620 N.am 1 UNK -0.2072 6 C3 -2.1040 2.2050 -1.0160 C.3 1 UNK 0.0964 7 C4 -3.9990 -2.0350 -0.5400 C.3 1 UNK -0.0208 8 C5 -5.1620 -2.9750 -0.8570 C.3 1 UNK -0.0045 9 C6 -0.3060 -2.0310 -1.8720 C.3 1 UNK 0.0234 10 H -3.7930 -2.0780 0.5400 H 1 UNK 0.0316 @BOND 1 1 9 1 2 1 5 1 3 1 2 1 4 2 7 1 5 3 4 2 6 4 5 am 7 4 6 1 8 7 8 1 9 7 10 1 @MOLECULE FDBF04057_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0213 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2413 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0911 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0046 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0868 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0018 9 C6 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0101 10 H 13.0530 -5.7290 0.8720 H 1 UNK 0.0330 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 6 10 1 9 7 9 1 @MOLECULE FDBF04057_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0217 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2369 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2737 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0954 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0562 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0018 9 C6 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0050 10 H 7.1230 -5.6730 1.1670 H 1 UNK 0.0408 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 7 10 1 9 7 9 1 @MOLECULE FDBF04057_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0171 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2072 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2413 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0950 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0868 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK -0.0246 9 C6 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0101 10 H 14.0450 -4.7300 -1.6170 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 7 9 1 9 8 10 1 @MOLECULE FDBF04057_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0217 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2072 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2410 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2734 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0954 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0823 8 C5 13.2110 -5.0850 -2.2400 C.3 1 UNK 0.0018 9 C6 8.0350 -3.8480 1.9830 C.3 1 UNK -0.0167 10 H 8.5590 -2.9690 1.5810 H 1 UNK 0.0317 @BOND 1 1 8 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 7 9 1 9 9 10 1 @MOLECULE FDBF04058_H_10 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9290 -0.3270 1.5100 C.3 1 UNK 0.0087 2 C1 1.9460 0.8050 1.7450 C.3 1 UNK 0.0005 3 C2 -0.1040 -0.3000 2.6520 C.3 1 UNK 0.0005 4 C3 0.2110 -0.0700 0.1710 C.3 1 UNK 0.0005 5 O 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2734 6 C4 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2410 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2115 8 C5 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0188 9 C6 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0737 10 C7 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0868 11 H 5.0920 -1.6250 -1.0470 H 1 UNK 0.0544 @BOND 1 1 4 1 2 1 10 1 3 1 2 1 4 1 3 1 5 5 6 2 6 6 7 am 7 6 10 1 8 7 9 1 9 8 9 1 10 9 11 1 @MOLECULE FDBF04058_H_11 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9290 -0.3270 1.5100 C.3 1 UNK 0.0045 2 C1 1.9460 0.8050 1.7450 C.3 1 UNK 0.0002 3 C2 -0.1040 -0.3000 2.6520 C.3 1 UNK 0.0002 4 C3 0.2110 -0.0700 0.1710 C.3 1 UNK 0.0002 5 O 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2737 6 C4 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2369 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2057 8 C5 4.4450 0.2810 -1.8890 C.3 1 UNK 0.0252 9 C6 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1152 10 C7 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0562 11 H 1.0550 -2.5460 1.7960 H 1 UNK 0.0408 @BOND 1 1 4 1 2 1 10 1 3 1 2 1 4 1 3 1 5 5 6 2 6 6 7 am 7 6 10 1 8 7 9 1 9 8 9 1 10 10 11 1 @MOLECULE FDBF04058_H_12 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0562 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0252 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.1152 4 O 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2737 5 C3 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2369 6 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2057 7 C4 6.1820 4.5290 -2.0970 C.3 1 UNK 0.0047 8 C5 6.0930 6.0180 -2.4790 C.3 1 UNK 0.0002 9 C6 4.7610 3.9740 -1.8860 C.3 1 UNK 0.0002 10 H 6.5880 4.8480 0.0610 H 1 UNK 0.0408 @BOND 1 1 7 1 2 1 5 1 3 1 10 1 4 2 3 1 5 3 6 1 6 4 5 2 7 5 6 am 8 7 8 1 9 7 9 1 @MOLECULE FDBF04058_H_13 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0562 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK 0.0234 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0954 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0234 5 O 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2737 6 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2369 7 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2075 8 C5 6.1820 4.5290 -2.0970 C.3 1 UNK 0.0047 9 C6 6.0930 6.0180 -2.4790 C.3 1 UNK 0.0002 10 C7 4.7610 3.9740 -1.8860 C.3 1 UNK 0.0002 11 H 6.5880 4.8480 0.0610 H 1 UNK 0.0408 @BOND 1 1 8 1 2 1 6 1 3 1 11 1 4 2 3 1 5 3 4 1 6 3 7 1 7 5 6 2 8 6 7 am 9 8 9 1 10 8 10 1 @MOLECULE FDBF04058_H_14 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.0380 4.3720 -0.8230 C.3 1 UNK 0.0868 2 C1 5.4400 -0.1380 0.0090 C.3 1 UNK -0.0046 3 C2 6.7470 0.6480 -0.2110 C.3 1 UNK 0.0912 4 C3 7.5000 0.0830 -1.4320 C.3 1 UNK 0.0231 5 O 8.6080 2.6620 -0.4630 O.2 1 UNK -0.2733 6 C4 7.4250 2.9440 -0.5590 C.2 1 UNK 0.2413 7 N 6.4260 2.0450 -0.4460 N.am 1 UNK -0.2075 8 C5 6.1820 4.5290 -2.0970 C.3 1 UNK 0.0091 9 C6 6.0930 6.0180 -2.4790 C.3 1 UNK 0.0005 10 C7 4.7610 3.9740 -1.8860 C.3 1 UNK 0.0005 11 H 5.6240 -1.0400 0.6110 H 1 UNK 0.0330 @BOND 1 1 8 1 2 1 6 1 3 2 3 1 4 2 11 1 5 3 4 1 6 3 7 1 7 5 6 2 8 6 7 am 9 8 9 1 10 8 10 1 @MOLECULE FDBF04058_H_15 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2950 2.4660 -0.1330 C.3 1 UNK 0.0005 2 C1 -1.4230 3.7220 -0.0940 C.3 1 UNK 0.0096 3 C2 -0.0380 3.4550 -0.6780 C.3 1 UNK 0.0868 4 C3 2.3850 0.5630 -0.3470 C.3 1 UNK 0.1106 5 C4 3.8680 0.9470 -0.4630 C.3 1 UNK -0.0029 6 O 0.5290 2.1000 1.2450 O.2 1 UNK -0.2733 7 C5 0.6970 2.3460 0.0540 C.2 1 UNK 0.2414 8 N 1.5640 1.6660 -0.7900 N.am 1 UNK -0.2058 9 H 4.5270 0.2010 0.0050 H 1 UNK 0.0330 @BOND 1 1 2 1 2 2 3 1 3 3 7 1 4 4 8 1 5 4 5 1 6 5 9 1 7 6 7 2 8 7 8 am @MOLECULE FDBF04058_H_16 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.7690 -2.6160 1.4200 C.3 1 UNK 0.0005 2 C1 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0188 3 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0737 4 C3 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0868 5 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2115 6 C4 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2410 7 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2734 8 C5 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0096 9 H 11.9750 -5.0970 0.4060 H 1 UNK 0.0544 @BOND 1 1 8 1 2 2 3 1 3 3 5 1 4 3 9 1 5 4 6 1 6 4 8 1 7 5 6 am 8 6 7 2 @MOLECULE FDBF04058_H_17 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK -0.0046 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2413 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0912 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0231 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0868 8 C5 8.7690 -2.6160 1.4200 C.3 1 UNK 0.0005 9 C6 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0096 10 H 12.8280 -4.9230 -2.0900 H 1 UNK 0.0330 @BOND 1 1 10 1 2 1 5 1 3 2 5 1 4 2 3 am 5 3 7 1 6 3 4 2 7 5 6 1 8 7 9 1 9 8 9 1 @MOLECULE FDBF04058_H_18 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0231 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2413 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0912 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK -0.0046 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0868 8 C5 8.7690 -2.6160 1.4200 C.3 1 UNK 0.0005 9 C6 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0096 10 H 13.0530 -5.7290 0.8720 H 1 UNK 0.0330 @BOND 1 1 5 1 2 2 5 1 3 2 3 am 4 3 7 1 5 3 4 2 6 5 6 1 7 6 10 1 8 7 9 1 9 8 9 1 @MOLECULE FDBF04058_H_19 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0234 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2075 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2369 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2737 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0954 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0562 8 C5 8.7690 -2.6160 1.4200 C.3 1 UNK 0.0002 9 C6 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0049 10 H 7.1230 -5.6730 1.1670 H 1 UNK 0.0408 @BOND 1 1 5 1 2 2 5 1 3 2 3 am 4 3 7 1 5 3 4 2 6 5 6 1 7 7 10 1 8 7 9 1 9 8 9 1 @MOLECULE FDBF04058_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 4.1940 0.9380 C.3 1 UNK 0.0047 2 C1 6.5670 4.9910 1.5850 C.3 1 UNK 0.0002 3 C2 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0002 4 C3 5.7970 2.7000 0.8410 C.3 1 UNK 0.0562 5 C4 2.6690 1.3180 -0.7640 C.3 1 UNK 0.1152 6 C5 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0252 7 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2737 8 C6 4.5680 1.8650 0.6240 C.2 1 UNK 0.2369 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2057 10 H 6.5370 2.5390 0.0430 H 1 UNK 0.0408 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 4 10 1 5 4 8 1 6 5 6 1 7 5 9 1 8 7 8 2 9 8 9 am @MOLECULE FDBF04058_H_20 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8760 -4.5190 -1.7160 C.3 1 UNK 0.0234 2 N 10.0250 -4.8140 -0.1940 N.am 1 UNK -0.2072 3 C1 9.2100 -5.5480 0.5880 C.2 1 UNK 0.2413 4 O 9.5000 -6.6450 1.0390 O.2 1 UNK -0.2733 5 C2 11.3610 -5.2960 -0.4850 C.3 1 UNK 0.0954 6 C3 12.2220 -5.0160 0.7650 C.3 1 UNK 0.0234 7 C4 7.8780 -4.9230 0.8880 C.3 1 UNK 0.0865 8 C5 8.7690 -2.6160 1.4200 C.3 1 UNK -0.0259 9 C6 8.0350 -3.8480 1.9830 C.3 1 UNK 0.0051 10 H 8.1510 -2.1270 0.6520 H 1 UNK 0.0313 @BOND 1 1 5 1 2 2 5 1 3 2 3 am 4 3 7 1 5 3 4 2 6 5 6 1 7 7 9 1 8 8 10 1 9 8 9 1 @MOLECULE FDBF04058_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 4.1940 0.9380 C.3 1 UNK 0.0091 2 C1 6.5670 4.9910 1.5850 C.3 1 UNK 0.0005 3 C2 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0005 4 C3 5.7970 2.7000 0.8410 C.3 1 UNK 0.0868 5 C4 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0737 6 C5 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0188 7 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2734 8 C6 4.5680 1.8650 0.6240 C.2 1 UNK 0.2410 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2115 10 H 2.0500 1.8980 -1.4650 H 1 UNK 0.0544 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 4 8 1 5 5 10 1 6 5 6 1 7 5 9 1 8 7 8 2 9 8 9 am @MOLECULE FDBF04058_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 4.1940 0.9380 C.3 1 UNK 0.0091 2 C1 6.5670 4.9910 1.5850 C.3 1 UNK 0.0005 3 C2 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0005 4 C3 5.7970 2.7000 0.8410 C.3 1 UNK 0.0868 5 C4 2.6690 1.3180 -0.7640 C.3 1 UNK 0.1106 6 C5 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0029 7 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 8 C6 4.5680 1.8650 0.6240 C.2 1 UNK 0.2414 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2058 10 H 3.0020 -0.7980 -0.4230 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 4 8 1 5 5 6 1 6 5 9 1 7 6 10 1 8 7 8 2 9 8 9 am @MOLECULE FDBF04058_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 4.1940 0.9380 C.3 1 UNK 0.0091 2 C1 6.5670 4.9910 1.5850 C.3 1 UNK 0.0005 3 C2 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0005 4 C3 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0029 5 C4 5.7970 2.7000 0.8410 C.3 1 UNK 0.0868 6 C5 2.6690 1.3180 -0.7640 C.3 1 UNK 0.1106 7 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 8 C6 4.5680 1.8650 0.6240 C.2 1 UNK 0.2414 9 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2058 10 H 1.7280 3.1630 -1.3760 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 10 1 5 4 6 1 6 5 8 1 7 6 9 1 8 7 8 2 9 8 9 am @MOLECULE FDBF04058_H_5 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 4.1940 0.9380 C.3 1 UNK 0.0091 2 C1 6.5670 4.9910 1.5850 C.3 1 UNK 0.0005 3 C2 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0005 4 C3 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0046 5 C4 5.7970 2.7000 0.8410 C.3 1 UNK 0.0868 6 C5 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0912 7 C6 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0231 8 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 9 C7 4.5680 1.8650 0.6240 C.2 1 UNK 0.2413 10 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2075 11 H 1.7280 3.1630 -1.3760 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 11 1 5 4 6 1 6 5 9 1 7 6 7 1 8 6 10 1 9 8 9 2 10 9 10 am @MOLECULE FDBF04058_H_6 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 4.1940 0.9380 C.3 1 UNK 0.0047 2 C1 6.5670 4.9910 1.5850 C.3 1 UNK 0.0002 3 C2 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0002 4 C3 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0234 5 C4 5.7970 2.7000 0.8410 C.3 1 UNK 0.0562 6 C5 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0954 7 C6 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0234 8 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2737 9 C7 4.5680 1.8650 0.6240 C.2 1 UNK 0.2369 10 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2075 11 H 6.5370 2.5390 0.0430 H 1 UNK 0.0408 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 6 1 5 5 11 1 6 5 9 1 7 6 7 1 8 6 10 1 9 8 9 2 10 9 10 am @MOLECULE FDBF04058_H_7 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 4.1940 0.9380 C.3 1 UNK 0.0091 2 C1 6.5670 4.9910 1.5850 C.3 1 UNK 0.0005 3 C2 5.1300 4.7790 -0.4580 C.3 1 UNK 0.0005 4 C3 1.8030 2.1300 -1.7460 C.3 1 UNK 0.0231 5 C4 5.7970 2.7000 0.8410 C.3 1 UNK 0.0868 6 C5 2.6690 1.3180 -0.7640 C.3 1 UNK 0.0912 7 C6 2.8670 -0.1200 -1.2790 C.3 1 UNK -0.0046 8 O 4.2010 1.1110 1.5120 O.2 1 UNK -0.2733 9 C7 4.5680 1.8650 0.6240 C.2 1 UNK 0.2413 10 N 3.9300 2.0060 -0.5530 N.am 1 UNK -0.2075 11 H 3.0020 -0.7980 -0.4230 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 6 1 5 5 9 1 6 6 7 1 7 6 10 1 8 7 11 1 9 8 9 2 10 9 10 am @MOLECULE FDBF04058_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0700 2.5760 -0.5250 O.2 1 UNK -0.2733 2 C 3.6750 2.0220 0.4970 C.2 1 UNK 0.2414 3 N 4.4730 1.3060 1.3780 N.am 1 UNK -0.2054 4 C1 -0.1740 2.7110 0.4270 C.3 1 UNK -0.0259 5 C2 2.2190 2.0210 0.9350 C.3 1 UNK 0.0865 6 C3 5.8940 1.1270 1.1900 C.3 1 UNK 0.1152 7 C4 6.6710 2.3490 1.6340 C.3 1 UNK 0.0252 8 C5 1.2940 2.7970 -0.0020 C.3 1 UNK 0.0051 9 H -0.8290 3.2270 -0.2900 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 5 1 3 2 3 am 4 3 6 1 5 4 9 1 6 4 8 1 7 5 8 1 8 6 7 1 @MOLECULE FDBF04058_H_9 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9290 -0.3270 1.5100 C.3 1 UNK 0.0087 2 C1 1.9460 0.8050 1.7450 C.3 1 UNK 0.0005 3 C2 -0.1040 -0.3000 2.6520 C.3 1 UNK 0.0005 4 C3 0.2110 -0.0700 0.1710 C.3 1 UNK 0.0005 5 O 2.3080 -2.9320 -0.4150 O.2 1 UNK -0.2733 6 C4 2.4760 -1.9230 0.2520 C.2 1 UNK 0.2414 7 N 3.3640 -0.9630 -0.0640 N.am 1 UNK -0.2058 8 C5 4.4450 0.2810 -1.8890 C.3 1 UNK -0.0029 9 C6 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.1106 10 C7 1.6720 -1.6850 1.5010 C.3 1 UNK 0.0868 11 H 3.5830 0.9540 -1.7690 H 1 UNK 0.0330 @BOND 1 1 4 1 2 1 10 1 3 1 2 1 4 1 3 1 5 5 6 2 6 6 7 am 7 6 10 1 8 7 9 1 9 8 11 1 10 8 9 1 @MOLECULE FDBF04060_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.2930 -11.2990 0.5520 C.3 1 UNK 0.0218 2 C1 11.1160 -11.0340 1.5160 C.2 1 UNK -0.0264 3 C2 9.8170 -11.3800 0.7540 C.2 1 UNK -0.0049 4 C3 10.3170 -12.0230 -0.5050 C.2 1 UNK -0.0049 5 C4 11.6440 -11.9810 -0.6140 C.2 1 UNK -0.0264 6 H 12.7460 -10.3490 0.2310 H 1 UNK 0.0407 @BOND 1 1 5 1 2 1 6 1 3 1 2 1 4 2 3 2 5 3 4 1 6 4 5 2 @MOLECULE FDBF04061_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1050 2.5310 -0.0030 N.3 1 UNK -0.2144 2 C -3.0550 2.4170 1.0490 C.3 1 UNK 0.1101 3 C1 -2.7910 0.9450 1.3370 C.3 1 UNK 0.1096 4 N1 -2.4890 0.2210 0.0960 N.pl3 1 UNK -0.3042 5 C2 -3.4570 0.3830 -1.0000 C.3 1 UNK 0.1096 6 C3 -3.7130 1.8580 -1.2750 C.3 1 UNK 0.1101 7 S 0.1920 0.1950 -1.4460 S.3 1 UNK -0.1402 8 C4 -1.7710 -0.9790 0.1540 C.ar 1 UNK 0.0534 9 C5 -0.5460 -1.1300 -0.4950 C.ar 1 UNK 0.0348 10 C6 0.1420 -2.3410 -0.4130 C.ar 1 UNK 0.0071 11 C7 -0.3940 -3.4000 0.3190 C.ar 1 UNK 0.0006 12 C8 -1.6190 -3.2490 0.9680 C.ar 1 UNK 0.0013 13 C9 -2.3080 -2.0380 0.8860 C.ar 1 UNK 0.0150 14 H 1.1410 0.3370 -0.9080 H 1 UNK 0.1072 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 7 14 1 9 7 9 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04062_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2260 1.1840 1.1380 C.3 1 UNK 0.0033 2 C1 0.1810 0.9000 0.6830 C.ar 1 UNK 0.0106 3 C2 0.6050 -0.4070 0.4870 C.ar 1 UNK 0.1680 4 C3 1.9110 -0.6510 0.0640 C.ar 1 UNK 0.1721 5 C4 2.7830 0.4150 -0.1580 C.ar 1 UNK 0.0400 6 C5 2.3480 1.7250 0.0430 C.ar 1 UNK 0.0030 7 C6 1.0420 1.9690 0.4650 C.ar 1 UNK -0.0014 8 O -0.2440 -1.4520 0.7060 O.3 1 UNK -0.4687 9 C7 -0.2630 -2.0050 2.0190 C.3 1 UNK 0.2526 10 O1 2.3390 -1.9320 -0.1300 O.3 1 UNK -0.4684 11 C8 1.6410 -2.7060 -1.1020 C.3 1 UNK 0.2526 12 H -1.9640 0.5860 0.5830 H 1 UNK 0.0362 @BOND 1 1 12 1 2 1 2 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 8 1 7 4 5 ar 8 4 10 1 9 5 6 ar 10 6 7 ar 11 8 9 1 12 10 11 1 @MOLECULE FDBF04062_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2260 1.1840 1.1380 C.3 1 UNK 0.0343 2 C1 0.1810 0.9000 0.6830 C.ar 1 UNK 0.0151 3 C2 0.6050 -0.4070 0.4870 C.ar 1 UNK 0.1677 4 C3 1.9110 -0.6510 0.0640 C.ar 1 UNK 0.1643 5 C4 2.7830 0.4150 -0.1580 C.ar 1 UNK -0.0079 6 C5 2.3480 1.7250 0.0430 C.ar 1 UNK -0.0055 7 C6 1.0420 1.9690 0.4650 C.ar 1 UNK -0.0017 8 O -0.2440 -1.4520 0.7060 O.3 1 UNK -0.4687 9 C7 -0.2630 -2.0050 2.0190 C.3 1 UNK 0.2526 10 O1 2.3390 -1.9320 -0.1300 O.3 1 UNK -0.4690 11 C8 1.6410 -2.7060 -1.1020 C.3 1 UNK 0.2526 12 H 3.8160 0.2330 -0.4900 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 4 10 1 8 5 12 1 9 5 6 ar 10 6 7 ar 11 8 9 1 12 10 11 1 @MOLECULE FDBF04063_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2260 1.1840 1.1380 C.3 1 UNK 0.0032 2 C1 0.1810 0.9000 0.6830 C.ar 1 UNK 0.0077 3 C2 0.6050 -0.4070 0.4870 C.ar 1 UNK 0.1374 4 C3 1.9110 -0.6510 0.0640 C.ar 1 UNK 0.0734 5 C4 2.7830 0.4150 -0.1580 C.ar 1 UNK 0.1417 6 C5 2.3480 1.7250 0.0430 C.ar 1 UNK 0.0368 7 C6 1.0420 1.9690 0.4650 C.ar 1 UNK 0.0015 8 O 4.0620 0.1900 -0.5690 O.3 1 UNK -0.4713 9 C7 4.8880 1.3350 -0.7730 C.3 1 UNK 0.2525 10 O1 -0.2440 -1.4520 0.7060 O.3 1 UNK -0.4717 11 C8 -0.2630 -2.0050 2.0190 C.3 1 UNK 0.2525 12 H -1.9640 0.5860 0.5830 H 1 UNK 0.0362 @BOND 1 1 12 1 2 1 2 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 5 8 1 9 5 6 ar 10 6 7 ar 11 8 9 1 12 10 11 1 @MOLECULE FDBF04063_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2260 1.1840 1.1380 C.3 1 UNK 0.0342 2 C1 0.1810 0.9000 0.6830 C.ar 1 UNK 0.0117 3 C2 0.6050 -0.4070 0.4870 C.ar 1 UNK 0.1298 4 C3 1.9110 -0.6510 0.0640 C.ar 1 UNK 0.0228 5 C4 2.7830 0.4150 -0.1580 C.ar 1 UNK 0.1338 6 C5 2.3480 1.7250 0.0430 C.ar 1 UNK 0.0361 7 C6 1.0420 1.9690 0.4650 C.ar 1 UNK 0.0018 8 O 4.0620 0.1900 -0.5690 O.3 1 UNK -0.4719 9 C7 4.8880 1.3350 -0.7730 C.3 1 UNK 0.2524 10 O1 -0.2440 -1.4520 0.7060 O.3 1 UNK -0.4723 11 C8 -0.2630 -2.0050 2.0190 C.3 1 UNK 0.2524 12 H 2.2560 -1.6840 -0.0920 H 1 UNK 0.0691 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 4 12 1 8 5 8 1 9 5 6 ar 10 6 7 ar 11 8 9 1 12 10 11 1 @MOLECULE FDBF04067_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2260 1.1840 1.1380 C.3 1 UNK 0.0033 2 C1 0.1810 0.9000 0.6830 C.ar 1 UNK 0.0108 3 C2 0.6050 -0.4070 0.4870 C.ar 1 UNK 0.1711 4 C3 1.9110 -0.6510 0.0640 C.ar 1 UNK 0.2057 5 C4 2.7830 0.4150 -0.1580 C.ar 1 UNK 0.1754 6 C5 2.3480 1.7250 0.0430 C.ar 1 UNK 0.0399 7 C6 1.0420 1.9690 0.4650 C.ar 1 UNK 0.0017 8 O 4.0620 0.1900 -0.5690 O.3 1 UNK -0.4683 9 C7 4.8880 1.3350 -0.7730 C.3 1 UNK 0.2526 10 O1 -0.2440 -1.4520 0.7060 O.3 1 UNK -0.4686 11 C8 -0.2630 -2.0050 2.0190 C.3 1 UNK 0.2526 12 O2 2.3390 -1.9320 -0.1300 O.3 1 UNK -0.4654 13 C9 1.6410 -2.7060 -1.1020 C.3 1 UNK 0.2528 14 H -1.9640 0.5860 0.5830 H 1 UNK 0.0362 @BOND 1 1 14 1 2 1 2 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 4 12 1 9 5 8 1 10 5 6 ar 11 6 7 ar 12 8 9 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF04068_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3050 1.9840 -0.2690 C.3 1 UNK 0.1152 2 C1 -0.0460 1.1520 0.3580 C.3 1 UNK -0.0207 3 C2 0.9500 1.5480 -0.6890 C.3 1 UNK 0.0175 4 C3 -0.2260 2.4340 -0.3960 C.3 1 UNK -0.0027 5 O 3.2240 -0.2430 1.3350 O.2 1 UNK -0.2633 6 C4 3.6830 -0.0330 0.2150 C.2 1 UNK 0.3201 7 N 3.3030 1.0090 -0.6230 N.am 1 UNK -0.1978 8 H -0.7270 0.3110 0.1600 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 7 1 3 2 3 1 4 2 4 1 5 2 8 1 6 3 4 1 7 5 6 2 8 6 7 am @MOLECULE FDBF04068_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3050 1.9840 -0.2690 C.3 1 UNK 0.1148 2 C1 -0.0460 1.1520 0.3580 C.3 1 UNK 0.0018 3 C2 0.9500 1.5480 -0.6890 C.3 1 UNK 0.0217 4 C3 -0.2260 2.4340 -0.3960 C.3 1 UNK 0.0018 5 O 3.2240 -0.2430 1.3350 O.2 1 UNK -0.2778 6 C4 3.6830 -0.0330 0.2150 C.2 1 UNK 0.2195 7 N 3.3030 1.0090 -0.6230 N.am 1 UNK -0.2088 8 H 4.4570 -0.6650 -0.2450 H 1 UNK 0.1269 @BOND 1 1 3 1 2 1 7 1 3 2 3 1 4 2 4 1 5 3 4 1 6 5 6 2 7 6 7 am 8 6 8 1 @MOLECULE FDBF04068_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3040 -8.0430 -0.5200 C.2 1 UNK 0.2194 2 N 2.4380 -7.7210 0.0060 N.am 1 UNK -0.2102 3 O 0.4350 -8.9090 0.0310 O.2 1 UNK -0.2778 4 C1 4.2300 -7.4950 1.6770 C.3 1 UNK 0.0280 5 C2 4.1010 -8.9580 1.3990 C.3 1 UNK 0.0437 6 C3 2.8540 -8.0570 1.3550 C.3 1 UNK 0.0994 7 C4 5.6850 -10.2650 2.8140 C.2 1 UNK -0.0049 8 C5 4.4450 -9.8600 2.5110 C.2 1 UNK -0.0247 9 H 0.9850 -7.6330 -1.4900 H 1 UNK 0.1269 @BOND 1 1 9 1 2 1 2 am 3 1 3 2 4 2 6 1 5 4 6 1 6 4 5 1 7 5 6 1 8 5 8 1 9 7 8 2 @MOLECULE FDBF04069_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3050 1.9840 -0.2690 C.3 1 UNK 0.1151 2 C1 -0.0460 1.1520 0.3580 C.3 1 UNK 0.0239 3 C2 0.9500 1.5480 -0.6890 C.3 1 UNK 0.0261 4 C3 -0.2260 2.4340 -0.3960 C.3 1 UNK 0.0065 5 O 3.2240 -0.2430 1.3350 O.2 1 UNK -0.2778 6 C4 3.6830 -0.0330 0.2150 C.2 1 UNK 0.2195 7 N 3.3030 1.0090 -0.6230 N.am 1 UNK -0.2088 8 O1 -4.5160 -0.5780 -0.0020 O.3 1 UNK -0.4754 9 C5 -3.1870 -0.9010 -0.1050 C.ar 1 UNK 0.1343 10 C6 -2.3400 0.1640 0.1650 C.ar 1 UNK 0.0116 11 C7 -0.9670 0.0140 0.0890 C.ar 1 UNK -0.0234 12 C8 -0.4590 -1.2410 -0.2560 C.ar 1 UNK -0.0044 13 C9 -1.3230 -2.3130 -0.5310 C.ar 1 UNK 0.0028 14 C10 -2.7080 -2.1460 -0.4610 C.ar 1 UNK 0.0366 15 C11 -3.1440 1.3730 0.4420 C.3 1 UNK 0.0764 16 C12 -4.5070 0.7120 0.6550 C.3 1 UNK 0.2101 17 H 4.4570 -0.6650 -0.2450 H 1 UNK 0.1269 @BOND 1 1 3 1 2 1 7 1 3 2 3 1 4 2 4 1 5 2 11 1 6 3 4 1 7 5 6 2 8 6 7 am 9 6 17 1 10 8 9 1 11 8 16 1 12 9 14 ar 13 9 10 ar 14 10 11 ar 15 10 15 1 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 15 16 1 @MOLECULE FDBF04070_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3050 1.9840 -0.2690 C.3 1 UNK 0.1148 2 C1 -0.0460 1.1520 0.3580 C.3 1 UNK -0.0207 3 C2 0.9500 1.5480 -0.6890 C.3 1 UNK 0.0175 4 C3 -0.2260 2.4340 -0.3960 C.3 1 UNK -0.0027 5 O 3.2240 -0.2430 1.3350 O.2 1 UNK -0.2733 6 C4 3.6830 -0.0330 0.2150 C.2 1 UNK 0.2414 7 N 3.3030 1.0090 -0.6230 N.am 1 UNK -0.2054 8 C5 4.7510 -0.9050 -0.4200 C.3 1 UNK 0.0868 9 C6 5.2070 -2.0290 0.4920 C.3 1 UNK 0.0101 10 H -0.7270 0.3110 0.1600 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 7 1 3 2 3 1 4 2 4 1 5 2 10 1 6 3 4 1 7 5 6 2 8 6 7 am 9 6 8 1 10 8 9 1 @MOLECULE FDBF04071_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.7410 2.4450 1.3350 O.2 1 UNK -0.2749 2 C 4.7350 2.2480 0.6590 C.2 1 UNK 0.2252 3 N 3.8860 1.1460 0.7940 N.am 1 UNK -0.2760 4 C1 2.6330 0.9500 0.0520 C.3 1 UNK 0.1149 5 C2 2.5730 -0.4540 -0.5460 C.3 1 UNK 0.1146 6 N1 2.8420 -1.4640 0.4870 N.am 1 UNK -0.2791 7 C3 4.1070 -1.2770 1.1980 C.3 1 UNK 0.1146 8 C4 4.1760 0.1220 1.8020 C.3 1 UNK 0.1149 9 C5 2.0410 -2.5710 0.7740 C.2 1 UNK 0.2038 10 O1 2.2980 -3.4460 1.6000 O.2 1 UNK -0.2793 11 C6 4.3870 3.2560 -0.3890 C.3 1 UNK 0.0767 12 C7 4.8460 3.0130 -1.7850 C.3 1 UNK 0.0096 13 C8 5.4810 4.0910 -0.9570 C.3 1 UNK 0.0096 14 H 1.0910 -2.6790 0.2300 H 1 UNK 0.1254 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 9 am 9 6 7 1 10 7 8 1 11 9 14 1 12 9 10 2 13 11 12 1 14 11 13 1 15 12 13 1 @MOLECULE FDBF04072_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.8510 -3.9590 -1.6640 F 1 UNK -0.2040 2 C 0.7370 -3.4140 -1.1550 C.ar 1 UNK 0.1444 3 C1 0.7730 -2.7150 0.0480 C.ar 1 UNK 0.0804 4 C2 -0.3880 -2.1500 0.5690 C.ar 1 UNK -0.0016 5 C3 -1.5940 -2.2850 -0.1180 C.ar 1 UNK -0.0448 6 C4 -1.6350 -2.9840 -1.3250 C.ar 1 UNK -0.0060 7 C5 -0.4700 -3.5490 -1.8430 C.ar 1 UNK 0.0292 8 O 5.7410 2.4450 1.3350 O.2 1 UNK -0.2649 9 C6 4.7350 2.2480 0.6590 C.2 1 UNK 0.3030 10 N 3.8860 1.1460 0.7940 N.am 1 UNK -0.2688 11 C7 2.6330 0.9500 0.0520 C.3 1 UNK 0.1154 12 C8 2.5730 -0.4540 -0.5460 C.3 1 UNK 0.1152 13 N1 2.8420 -1.4640 0.4870 N.am 1 UNK -0.2725 14 C9 4.1070 -1.2770 1.1980 C.3 1 UNK 0.1152 15 C10 4.1760 0.1220 1.8020 C.3 1 UNK 0.1154 16 C11 2.0410 -2.5710 0.7740 C.2 1 UNK 0.2513 17 O1 2.2980 -3.4460 1.6000 O.2 1 UNK -0.2698 18 H -2.5130 -1.8380 0.2900 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 16 1 6 4 5 ar 7 5 6 ar 8 5 18 1 9 6 7 ar 10 8 9 2 11 9 10 am 12 10 11 1 13 10 15 1 14 11 12 1 15 12 13 1 16 13 16 am 17 13 14 1 18 14 15 1 19 16 17 2 @MOLECULE FDBF04072_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.8510 -3.9590 -1.6640 F 1 UNK -0.2040 2 C 0.7370 -3.4140 -1.1550 C.ar 1 UNK 0.1445 3 C1 0.7730 -2.7150 0.0480 C.ar 1 UNK 0.0810 4 C2 -0.3880 -2.1500 0.5690 C.ar 1 UNK 0.0068 5 C3 -1.5940 -2.2850 -0.1180 C.ar 1 UNK 0.0003 6 C4 -1.6350 -2.9840 -1.3250 C.ar 1 UNK 0.0023 7 C5 -0.4700 -3.5490 -1.8430 C.ar 1 UNK 0.0298 8 O 5.7410 2.4450 1.3350 O.2 1 UNK -0.2793 9 C6 4.7350 2.2480 0.6590 C.2 1 UNK 0.2038 10 N 3.8860 1.1460 0.7940 N.am 1 UNK -0.2791 11 C7 2.6330 0.9500 0.0520 C.3 1 UNK 0.1146 12 C8 2.5730 -0.4540 -0.5460 C.3 1 UNK 0.1152 13 N1 2.8420 -1.4640 0.4870 N.am 1 UNK -0.2725 14 C9 4.1070 -1.2770 1.1980 C.3 1 UNK 0.1152 15 C10 4.1760 0.1220 1.8020 C.3 1 UNK 0.1146 16 C11 2.0410 -2.5710 0.7740 C.2 1 UNK 0.2513 17 O1 2.2980 -3.4460 1.6000 O.2 1 UNK -0.2698 18 H 4.4790 2.9900 -0.1120 H 1 UNK 0.1254 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 16 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 18 1 11 9 10 am 12 10 11 1 13 10 15 1 14 11 12 1 15 12 13 1 16 13 16 am 17 13 14 1 18 14 15 1 19 16 17 2 @MOLECULE FDBF04073_H_1 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8400 -1.6790 0.4350 C.3 1 UNK 0.0002 2 F 1.8510 -3.9590 -1.6640 F 1 UNK -0.2040 3 C1 0.7370 -3.4140 -1.1550 C.ar 1 UNK 0.1444 4 C2 0.7730 -2.7150 0.0480 C.ar 1 UNK 0.0807 5 C3 -0.3880 -2.1500 0.5690 C.ar 1 UNK 0.0022 6 C4 -1.5940 -2.2850 -0.1180 C.ar 1 UNK -0.0262 7 C5 -1.6350 -2.9840 -1.3250 C.ar 1 UNK -0.0023 8 C6 -0.4700 -3.5490 -1.8430 C.ar 1 UNK 0.0295 9 O 5.7410 2.4450 1.3350 O.2 1 UNK -0.2649 10 C7 4.7350 2.2480 0.6590 C.2 1 UNK 0.3030 11 N 3.8860 1.1460 0.7940 N.am 1 UNK -0.2688 12 C8 2.6330 0.9500 0.0520 C.3 1 UNK 0.1154 13 C9 2.5730 -0.4540 -0.5460 C.3 1 UNK 0.1152 14 N1 2.8420 -1.4640 0.4870 N.am 1 UNK -0.2725 15 C10 4.1070 -1.2770 1.1980 C.3 1 UNK 0.1152 16 C11 4.1760 0.1220 1.8020 C.3 1 UNK 0.1154 17 C12 2.0410 -2.5710 0.7740 C.2 1 UNK 0.2513 18 O1 2.2980 -3.4460 1.6000 O.2 1 UNK -0.2698 19 H -2.9840 -0.6490 0.0770 H 1 UNK 0.0361 @BOND 1 1 6 1 2 1 19 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 17 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am 13 11 12 1 14 11 16 1 15 12 13 1 16 13 14 1 17 14 17 am 18 14 15 1 19 15 16 1 20 17 18 2 @MOLECULE FDBF04073_H_2 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8400 -1.6790 0.4350 C.3 1 UNK 0.0310 2 F 1.8510 -3.9590 -1.6640 F 1 UNK -0.2040 3 C1 0.7370 -3.4140 -1.1550 C.ar 1 UNK 0.1444 4 C2 0.7730 -2.7150 0.0480 C.ar 1 UNK 0.0807 5 C3 -0.3880 -2.1500 0.5690 C.ar 1 UNK 0.0025 6 C4 -1.5940 -2.2850 -0.1180 C.ar 1 UNK -0.0216 7 C5 -1.6350 -2.9840 -1.3250 C.ar 1 UNK -0.0019 8 C6 -0.4700 -3.5490 -1.8430 C.ar 1 UNK 0.0295 9 O 5.7410 2.4450 1.3350 O.2 1 UNK -0.2793 10 C7 4.7350 2.2480 0.6590 C.2 1 UNK 0.2038 11 N 3.8860 1.1460 0.7940 N.am 1 UNK -0.2791 12 C8 2.6330 0.9500 0.0520 C.3 1 UNK 0.1146 13 C9 2.5730 -0.4540 -0.5460 C.3 1 UNK 0.1152 14 N1 2.8420 -1.4640 0.4870 N.am 1 UNK -0.2725 15 C10 4.1070 -1.2770 1.1980 C.3 1 UNK 0.1152 16 C11 4.1760 0.1220 1.8020 C.3 1 UNK 0.1146 17 C12 2.0410 -2.5710 0.7740 C.2 1 UNK 0.2513 18 O1 2.2980 -3.4460 1.6000 O.2 1 UNK -0.2698 19 H 4.4790 2.9900 -0.1120 H 1 UNK 0.1254 @BOND 1 1 6 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 4 17 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 2 11 10 19 1 12 10 11 am 13 11 12 1 14 11 16 1 15 12 13 1 16 13 14 1 17 14 17 am 18 14 15 1 19 15 16 1 20 17 18 2 @MOLECULE FDBF04074_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0970 1.3510 -0.8920 C.3 1 UNK 0.0918 2 C1 1.8270 2.4650 0.1360 C.3 1 UNK -0.0023 3 C2 2.4990 2.1860 1.4840 C.3 1 UNK -0.0025 4 C3 3.9940 1.9240 1.3240 C.3 1 UNK -0.0002 5 C4 4.2750 0.8080 0.3160 C.3 1 UNK 0.0017 6 C5 3.5990 1.0830 -1.0320 C.3 1 UNK 0.0214 7 O 1.1130 -0.5270 -2.7540 O.2 1 UNK -0.2633 8 C6 0.9400 -0.7490 -1.5540 C.2 1 UNK 0.3201 9 N 1.3940 0.1270 -0.5700 N.am 1 UNK -0.1998 10 H 0.7500 2.6480 0.2640 H 1 UNK 0.0332 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 10 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 7 8 2 10 8 9 am @MOLECULE FDBF04074_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0970 1.3510 -0.8920 C.3 1 UNK 0.0955 2 C1 1.8270 2.4650 0.1360 C.3 1 UNK 0.0217 3 C2 2.4990 2.1860 1.4840 C.3 1 UNK 0.0014 4 C3 3.9940 1.9240 1.3240 C.3 1 UNK -0.0041 5 C4 4.2750 0.8080 0.3160 C.3 1 UNK -0.0207 6 C5 3.5990 1.0830 -1.0320 C.3 1 UNK 0.0175 7 O 1.1130 -0.5270 -2.7540 O.2 1 UNK -0.2633 8 C6 0.9400 -0.7490 -1.5540 C.2 1 UNK 0.3201 9 N 1.3940 0.1270 -0.5700 N.am 1 UNK -0.1995 10 H 5.3600 0.6990 0.1730 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 7 8 2 10 8 9 am @MOLECULE FDBF04074_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0970 1.3510 -0.8920 C.3 1 UNK 0.0950 2 C1 1.8270 2.4650 0.1360 C.3 1 UNK 0.0217 3 C2 2.4990 2.1860 1.4840 C.3 1 UNK 0.0018 4 C3 3.9940 1.9240 1.3240 C.3 1 UNK 0.0001 5 C4 4.2750 0.8080 0.3160 C.3 1 UNK 0.0018 6 C5 3.5990 1.0830 -1.0320 C.3 1 UNK 0.0217 7 O 1.1130 -0.5270 -2.7540 O.2 1 UNK -0.2778 8 C6 0.9400 -0.7490 -1.5540 C.2 1 UNK 0.2194 9 N 1.3940 0.1270 -0.5700 N.am 1 UNK -0.2105 10 H 0.4410 -1.6590 -1.1900 H 1 UNK 0.1269 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 10 1 10 8 9 am @MOLECULE FDBF04075_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4530 -4.7460 0.6860 C.3 1 UNK 0.0047 2 C1 2.2530 -4.8790 -0.8390 C.3 1 UNK 0.0002 3 C2 1.1510 -5.9170 -1.1310 C.3 1 UNK 0.0000 4 C3 1.5440 -7.2790 -0.5250 C.3 1 UNK 0.0000 5 C4 1.7220 -7.1400 1.0000 C.3 1 UNK 0.0000 6 C5 2.8260 -6.1080 1.3050 C.3 1 UNK 0.0002 7 O 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2737 8 C6 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2370 9 N 5.9190 -3.3550 1.0790 N.am 1 UNK -0.2038 10 C7 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0562 11 C8 7.2820 -3.6460 0.6690 C.3 1 UNK 0.1385 12 H 3.2560 -2.7180 0.5780 H 1 UNK 0.0408 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 10 1 10 8 9 am 11 9 11 1 12 10 12 1 @MOLECULE FDBF04075_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4530 -4.7460 0.6860 C.3 1 UNK 0.0091 2 C1 2.2530 -4.8790 -0.8390 C.3 1 UNK 0.0005 3 C2 1.1510 -5.9170 -1.1310 C.3 1 UNK 0.0000 4 C3 1.5440 -7.2790 -0.5250 C.3 1 UNK 0.0000 5 C4 1.7220 -7.1400 1.0000 C.3 1 UNK 0.0000 6 C5 2.8260 -6.1080 1.3050 C.3 1 UNK 0.0005 7 O 5.0710 -4.9500 -0.2840 O.2 1 UNK -0.2734 8 C6 4.9090 -4.0620 0.5380 C.2 1 UNK 0.2411 9 N 5.9190 -3.3550 1.0790 N.am 1 UNK -0.2101 10 C7 3.5310 -3.6900 1.0140 C.3 1 UNK 0.0868 11 C8 7.2820 -3.6460 0.6690 C.3 1 UNK 0.0896 12 H 7.8630 -2.7130 0.6220 H 1 UNK 0.0558 @BOND 1 1 2 1 2 1 10 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 2 9 8 10 1 10 8 9 am 11 9 11 1 12 11 12 1 @MOLECULE FDBF04075_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0970 1.3510 -0.8920 C.3 1 UNK -0.0220 2 C1 1.8270 2.4650 0.1360 C.3 1 UNK -0.0042 3 C2 2.4990 2.1860 1.4840 C.3 1 UNK 0.0002 4 C3 3.9940 1.9240 1.3240 C.3 1 UNK 0.0091 5 C4 4.2750 0.8080 0.3160 C.3 1 UNK 0.0764 6 C5 3.5990 1.0830 -1.0320 C.3 1 UNK 0.0049 7 O 6.3110 1.2940 -0.7800 O.2 1 UNK -0.2749 8 C6 5.7550 0.6590 0.1220 C.2 1 UNK 0.2252 9 N 6.4170 -0.2060 0.9940 N.am 1 UNK -0.2760 10 C7 5.7190 -0.9380 2.0480 C.3 1 UNK 0.1149 11 C8 7.8530 -0.4420 0.9160 C.3 1 UNK 0.1149 12 H 1.5630 0.4210 -0.6470 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 12 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 8 1 9 7 8 2 10 8 9 am 11 9 11 1 12 9 10 1 @MOLECULE FDBF04075_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0970 1.3510 -0.8920 C.3 1 UNK -0.0037 2 C1 1.8270 2.4650 0.1360 C.3 1 UNK -0.0224 3 C2 2.4990 2.1860 1.4840 C.3 1 UNK -0.0037 4 C3 3.9940 1.9240 1.3240 C.3 1 UNK 0.0088 5 C4 4.2750 0.8080 0.3160 C.3 1 UNK 0.0767 6 C5 3.5990 1.0830 -1.0320 C.3 1 UNK 0.0088 7 O 6.3110 1.2940 -0.7800 O.2 1 UNK -0.2749 8 C6 5.7550 0.6590 0.1220 C.2 1 UNK 0.2252 9 N 6.4170 -0.2060 0.9940 N.am 1 UNK -0.2760 10 C7 5.7190 -0.9380 2.0480 C.3 1 UNK 0.1149 11 C8 7.8530 -0.4420 0.9160 C.3 1 UNK 0.1149 12 H 0.7500 2.6480 0.2640 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 2 1 3 2 12 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 8 1 9 7 8 2 10 8 9 am 11 9 11 1 12 9 10 1 @MOLECULE FDBF04076_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0970 1.3510 -0.8920 C.3 1 UNK 0.0923 2 C1 1.8270 2.4650 0.1360 C.3 1 UNK -0.0023 3 C2 2.4990 2.1860 1.4840 C.3 1 UNK -0.0020 4 C3 3.9940 1.9240 1.3240 C.3 1 UNK 0.0089 5 C4 4.2750 0.8080 0.3160 C.3 1 UNK 0.0784 6 C5 3.5990 1.0830 -1.0320 C.3 1 UNK 0.0304 7 O 1.1130 -0.5270 -2.7540 O.2 1 UNK -0.2633 8 C6 0.9400 -0.7490 -1.5540 C.2 1 UNK 0.3201 9 N 1.3940 0.1270 -0.5700 N.am 1 UNK -0.1998 10 O1 6.3110 1.2940 -0.7800 O.2 1 UNK -0.2749 11 C7 5.7550 0.6590 0.1220 C.2 1 UNK 0.2253 12 N1 6.4170 -0.2060 0.9940 N.am 1 UNK -0.2760 13 C8 5.7190 -0.9380 2.0480 C.3 1 UNK 0.1149 14 C9 7.8530 -0.4420 0.9160 C.3 1 UNK 0.1149 15 H 0.7500 2.6480 0.2640 H 1 UNK 0.0332 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 15 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 11 1 10 7 8 2 11 8 9 am 12 10 11 2 13 11 12 am 14 12 14 1 15 12 13 1 @MOLECULE FDBF04076_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0970 1.3510 -0.8920 C.3 1 UNK 0.0955 2 C1 1.8270 2.4650 0.1360 C.3 1 UNK 0.0217 3 C2 2.4990 2.1860 1.4840 C.3 1 UNK 0.0023 4 C3 3.9940 1.9240 1.3240 C.3 1 UNK 0.0092 5 C4 4.2750 0.8080 0.3160 C.3 1 UNK 0.0784 6 C5 3.5990 1.0830 -1.0320 C.3 1 UNK 0.0307 7 O 1.1130 -0.5270 -2.7540 O.2 1 UNK -0.2778 8 C6 0.9400 -0.7490 -1.5540 C.2 1 UNK 0.2194 9 N 1.3940 0.1270 -0.5700 N.am 1 UNK -0.2105 10 O1 6.3110 1.2940 -0.7800 O.2 1 UNK -0.2749 11 C7 5.7550 0.6590 0.1220 C.2 1 UNK 0.2253 12 N1 6.4170 -0.2060 0.9940 N.am 1 UNK -0.2760 13 C8 5.7190 -0.9380 2.0480 C.3 1 UNK 0.1149 14 C9 7.8530 -0.4420 0.9160 C.3 1 UNK 0.1149 15 H 0.4410 -1.6590 -1.1900 H 1 UNK 0.1269 @BOND 1 1 6 1 2 1 9 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 11 1 9 7 8 2 10 8 15 1 11 8 9 am 12 10 11 2 13 11 12 am 14 12 14 1 15 12 13 1 @MOLECULE FDBF04077_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3190 -3.1020 -2.1950 S.2 1 UNK -0.0781 2 C 0.2870 -1.9400 -1.0780 C.ar 1 UNK 0.0653 3 N 0.1190 -2.2060 0.2010 N.ar 1 UNK -0.2513 4 C1 -0.5330 -3.4140 0.3090 C.ar 1 UNK 0.0635 5 C2 -0.8530 -4.0340 -0.8800 C.ar 1 UNK 0.0378 6 C3 -1.5380 -5.3560 -0.9820 C.3 1 UNK 0.1070 7 N1 -2.2040 -5.6920 0.3010 N.3 1 UNK -0.2669 8 C4 -1.3000 -5.4950 1.4560 C.3 1 UNK 0.0788 9 C5 -0.9020 -4.0100 1.6210 C.3 1 UNK 0.0633 10 C6 -2.7070 -7.0640 0.2660 C.3 1 UNK 0.0899 11 H 0.7860 -1.0300 -1.4420 H 1 UNK 0.0907 @BOND 1 1 2 ar 2 1 5 ar 3 2 11 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 1 9 6 7 1 10 7 10 1 11 7 8 1 12 8 9 1 @MOLECULE FDBF04085_H_10 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3869 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0773 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0202 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0261 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0202 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0773 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0202 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0773 9 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2183 10 C7 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1738 11 C8 3.9960 -1.0490 0.1230 C.ar 1 UNK 0.0077 12 C9 4.3040 -2.2230 -0.5170 C.ar 1 UNK -0.0018 13 C10 4.9600 -3.2190 0.2060 C.ar 1 UNK -0.0002 14 C11 5.2860 -3.0070 1.5460 C.ar 1 UNK -0.0000 15 C12 4.9570 -1.8000 2.1620 C.ar 1 UNK -0.0002 16 C13 4.3000 -0.8050 1.4380 C.ar 1 UNK -0.0018 17 H -1.8440 -0.9880 -0.8080 H 1 UNK -0.0797 @BOND 1 1 2 1 2 1 8 1 3 1 17 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 10 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 10 1 13 10 11 1 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF04085_H_11 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.3 1 UNK -0.2727 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK 0.0722 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK 0.0198 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0301 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK 0.0198 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK 0.0722 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK 0.0198 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK 0.0722 9 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2254 10 C7 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1273 11 C8 3.9960 -1.0490 0.1230 C.ar 1 UNK 0.0014 12 C9 4.3040 -2.2230 -0.5170 C.ar 1 UNK -0.0022 13 C10 4.9600 -3.2190 0.2060 C.ar 1 UNK -0.0003 14 C11 5.2860 -3.0070 1.5460 C.ar 1 UNK -0.0000 15 C12 4.9570 -1.8000 2.1620 C.ar 1 UNK -0.0003 16 C13 4.3000 -0.8050 1.4380 C.ar 1 UNK -0.0022 17 H 3.5410 1.0460 -0.2960 H 1 UNK 0.0685 @BOND 1 1 2 1 2 1 8 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 10 1 8 4 5 1 9 5 6 1 10 7 8 1 11 9 10 1 12 10 17 1 13 10 11 1 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF04085_H_12 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3869 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0773 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0202 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0261 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0202 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0773 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0202 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0773 9 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2183 10 C7 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1738 11 C8 3.6480 1.4430 -0.1460 C.ar 1 UNK 0.0077 12 C9 2.6470 2.2490 0.3370 C.ar 1 UNK -0.0018 13 C10 2.9890 3.5130 0.8160 C.ar 1 UNK -0.0002 14 C11 4.3200 3.9300 0.7960 C.ar 1 UNK -0.0000 15 C12 5.3090 3.0830 0.2970 C.ar 1 UNK -0.0002 16 C13 4.9680 1.8190 -0.1820 C.ar 1 UNK -0.0018 17 H -1.8440 -0.9880 -0.8080 H 1 UNK -0.0797 @BOND 1 1 2 1 2 1 8 1 3 1 17 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 10 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 10 1 13 10 11 1 14 11 16 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF04085_H_13 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.3 1 UNK -0.2727 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK 0.0722 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK 0.0198 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0301 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK 0.0198 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK 0.0722 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK 0.0198 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK 0.0722 9 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2254 10 C7 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1273 11 C8 3.6480 1.4430 -0.1460 C.ar 1 UNK 0.0014 12 C9 2.6470 2.2490 0.3370 C.ar 1 UNK -0.0022 13 C10 2.9890 3.5130 0.8160 C.ar 1 UNK -0.0003 14 C11 4.3200 3.9300 0.7960 C.ar 1 UNK -0.0000 15 C12 5.3090 3.0830 0.2970 C.ar 1 UNK -0.0003 16 C13 4.9680 1.8190 -0.1820 C.ar 1 UNK -0.0022 17 H 3.7890 -0.7370 -0.1040 H 1 UNK 0.0685 @BOND 1 1 2 1 2 1 8 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 10 1 8 4 5 1 9 5 6 1 10 7 8 1 11 9 10 1 12 10 11 1 13 10 17 1 14 11 16 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF04085_H_14 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3872 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0734 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0196 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0262 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0196 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0734 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0196 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0734 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.1003 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2183 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1738 12 C9 3.9960 -1.0490 0.1230 C.ar 1 UNK 0.0077 13 C10 4.3040 -2.2230 -0.5170 C.ar 1 UNK -0.0018 14 C11 4.9600 -3.2190 0.2060 C.ar 1 UNK -0.0002 15 C12 5.2860 -3.0070 1.5460 C.ar 1 UNK -0.0000 16 C13 4.9570 -1.8000 2.1620 C.ar 1 UNK -0.0002 17 C14 4.3000 -0.8050 1.4380 C.ar 1 UNK -0.0018 18 H -2.8060 -0.2510 -0.3340 H 1 UNK 0.0068 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 18 1 13 10 11 1 14 11 12 1 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF04085_H_15 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3885 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0730 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0200 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0201 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0200 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0730 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0200 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0730 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0958 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2254 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1269 12 C9 3.9960 -1.0490 0.1230 C.ar 1 UNK 0.0014 13 C10 4.3040 -2.2230 -0.5170 C.ar 1 UNK -0.0022 14 C11 4.9600 -3.2190 0.2060 C.ar 1 UNK -0.0003 15 C12 5.2860 -3.0070 1.5460 C.ar 1 UNK -0.0000 16 C13 4.9570 -1.8000 2.1620 C.ar 1 UNK -0.0003 17 C14 4.3000 -0.8050 1.4380 C.ar 1 UNK -0.0022 18 H 3.5410 1.0460 -0.2960 H 1 UNK 0.0685 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 10 11 1 13 11 18 1 14 11 12 1 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF04085_H_16 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3872 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0734 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0196 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0262 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0196 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0734 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0196 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0734 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.1003 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2183 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1738 12 C9 3.6480 1.4430 -0.1460 C.ar 1 UNK 0.0077 13 C10 2.6470 2.2490 0.3370 C.ar 1 UNK -0.0018 14 C11 2.9890 3.5130 0.8160 C.ar 1 UNK -0.0002 15 C12 4.3200 3.9300 0.7960 C.ar 1 UNK -0.0000 16 C13 5.3090 3.0830 0.2970 C.ar 1 UNK -0.0002 17 C14 4.9680 1.8190 -0.1820 C.ar 1 UNK -0.0018 18 H -2.8060 -0.2510 -0.3340 H 1 UNK 0.0068 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 18 1 13 10 11 1 14 11 12 1 15 12 17 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF04085_H_17 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3885 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0730 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0200 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0201 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0200 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0730 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0200 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0730 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0958 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2254 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1269 12 C9 3.6480 1.4430 -0.1460 C.ar 1 UNK 0.0014 13 C10 2.6470 2.2490 0.3370 C.ar 1 UNK -0.0022 14 C11 2.9890 3.5130 0.8160 C.ar 1 UNK -0.0003 15 C12 4.3200 3.9300 0.7960 C.ar 1 UNK -0.0000 16 C13 5.3090 3.0830 0.2970 C.ar 1 UNK -0.0003 17 C14 4.9680 1.8190 -0.1820 C.ar 1 UNK -0.0022 18 H 3.7890 -0.7370 -0.1040 H 1 UNK 0.0685 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 10 11 1 13 11 12 1 14 11 18 1 15 12 17 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @MOLECULE FDBF04085_H_18 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3899 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0729 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0200 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0201 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0200 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0729 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0200 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0729 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0731 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2254 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1269 12 C9 -3.0140 0.0600 -0.1510 C.3 1 UNK -0.0244 13 C10 3.9960 -1.0490 0.1230 C.ar 1 UNK 0.0014 14 C11 4.3040 -2.2230 -0.5170 C.ar 1 UNK -0.0022 15 C12 4.9600 -3.2190 0.2060 C.ar 1 UNK -0.0003 16 C13 5.2860 -3.0070 1.5460 C.ar 1 UNK -0.0000 17 C14 4.9570 -1.8000 2.1620 C.ar 1 UNK -0.0003 18 C15 4.3000 -0.8050 1.4380 C.ar 1 UNK -0.0022 19 H 3.5410 1.0460 -0.2960 H 1 UNK 0.0685 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 12 1 13 10 11 1 14 11 19 1 15 11 13 1 16 13 14 ar 17 13 18 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF04085_H_19 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3897 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0729 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0196 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0262 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0196 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0729 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0196 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0729 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0776 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2183 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1738 12 C9 -3.0140 0.0600 -0.1510 C.3 1 UNK -0.0488 13 C10 3.9960 -1.0490 0.1230 C.ar 1 UNK 0.0077 14 C11 4.3040 -2.2230 -0.5170 C.ar 1 UNK -0.0018 15 C12 4.9600 -3.2190 0.2060 C.ar 1 UNK -0.0002 16 C13 5.2860 -3.0070 1.5460 C.ar 1 UNK -0.0000 17 C14 4.9570 -1.8000 2.1620 C.ar 1 UNK -0.0002 18 C15 4.3000 -0.8050 1.4380 C.ar 1 UNK -0.0018 19 H -4.0900 -0.1670 -0.1510 H 1 UNK 0.0291 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 12 1 13 10 11 1 14 11 13 1 15 12 19 1 16 13 14 ar 17 13 18 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF04085_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3400 1.7550 -0.1530 C.ar 1 UNK 0.0014 2 C1 3.3940 2.6400 -1.2290 C.ar 1 UNK -0.0022 3 C2 3.3030 4.0140 -1.0070 C.ar 1 UNK -0.0003 4 C3 3.1570 4.5030 0.2920 C.ar 1 UNK -0.0000 5 C4 3.1030 3.6170 1.3680 C.ar 1 UNK -0.0003 6 C5 3.1950 2.2430 1.1460 C.ar 1 UNK -0.0022 7 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2254 8 C6 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1273 9 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2180 10 C7 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0888 11 C8 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0213 12 C9 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0311 13 C10 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0213 14 C11 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0888 15 H 4.4920 -0.0890 -0.3640 H 1 UNK 0.0685 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 15 1 10 8 12 1 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF04085_H_20 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3899 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0729 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0200 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0201 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0200 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0729 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0200 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0729 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0731 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2254 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1269 12 C9 -3.0140 0.0600 -0.1510 C.3 1 UNK -0.0244 13 C10 3.6480 1.4430 -0.1460 C.ar 1 UNK 0.0014 14 C11 2.6470 2.2490 0.3370 C.ar 1 UNK -0.0022 15 C12 2.9890 3.5130 0.8160 C.ar 1 UNK -0.0003 16 C13 4.3200 3.9300 0.7960 C.ar 1 UNK -0.0000 17 C14 5.3090 3.0830 0.2970 C.ar 1 UNK -0.0003 18 C15 4.9680 1.8190 -0.1820 C.ar 1 UNK -0.0022 19 H 3.7890 -0.7370 -0.1040 H 1 UNK 0.0685 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 12 1 13 10 11 1 14 11 13 1 15 11 19 1 16 13 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF04085_H_21 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3897 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0729 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0196 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0262 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0196 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0729 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0196 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0729 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0776 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2183 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1738 12 C9 -3.0140 0.0600 -0.1510 C.3 1 UNK -0.0488 13 C10 3.6480 1.4430 -0.1460 C.ar 1 UNK 0.0077 14 C11 2.6470 2.2490 0.3370 C.ar 1 UNK -0.0018 15 C12 2.9890 3.5130 0.8160 C.ar 1 UNK -0.0002 16 C13 4.3200 3.9300 0.7960 C.ar 1 UNK -0.0000 17 C14 5.3090 3.0830 0.2970 C.ar 1 UNK -0.0002 18 C15 4.9680 1.8190 -0.1820 C.ar 1 UNK -0.0018 19 H -4.0900 -0.1670 -0.1510 H 1 UNK 0.0291 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 12 1 13 10 11 1 14 11 13 1 15 12 19 1 16 13 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF04085_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3400 1.7550 -0.1530 C.ar 1 UNK 0.0077 2 C1 3.3940 2.6400 -1.2290 C.ar 1 UNK -0.0018 3 C2 3.3030 4.0140 -1.0070 C.ar 1 UNK -0.0002 4 C3 3.1570 4.5030 0.2920 C.ar 1 UNK -0.0000 5 C4 3.1030 3.6170 1.3680 C.ar 1 UNK -0.0002 6 C5 3.1950 2.2430 1.1460 C.ar 1 UNK -0.0018 7 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2183 8 C6 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1742 9 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2975 10 C7 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0687 11 C8 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0200 12 C9 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0375 13 C10 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0200 14 C11 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0687 15 H -0.2650 -3.1650 1.5280 H 1 UNK 0.1232 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 12 1 10 9 14 1 11 9 10 1 12 9 15 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF04085_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9100 -0.2200 -0.3510 C.ar 1 UNK 0.0077 2 C1 5.4880 -0.8240 -1.4680 C.ar 1 UNK -0.0018 3 C2 6.8190 -1.2400 -1.4260 C.ar 1 UNK -0.0002 4 C3 7.5720 -1.0520 -0.2660 C.ar 1 UNK -0.0000 5 C4 6.9940 -0.4490 0.8510 C.ar 1 UNK -0.0002 6 C5 5.6630 -0.0330 0.8080 C.ar 1 UNK -0.0018 7 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2183 8 C6 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1742 9 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2975 10 C7 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0687 11 C8 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0200 12 C9 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0375 13 C10 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0200 14 C11 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0687 15 H -0.2650 -3.1650 1.5280 H 1 UNK 0.1232 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 12 1 10 9 14 1 11 9 10 1 12 9 15 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF04085_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3400 1.7550 -0.1530 C.ar 1 UNK 0.0014 2 C1 3.3940 2.6400 -1.2290 C.ar 1 UNK -0.0022 3 C2 3.3030 4.0140 -1.0070 C.ar 1 UNK -0.0003 4 C3 3.1570 4.5030 0.2920 C.ar 1 UNK -0.0000 5 C4 3.1030 3.6170 1.3680 C.ar 1 UNK -0.0003 6 C5 3.1950 2.2430 1.1460 C.ar 1 UNK -0.0022 7 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2254 8 C6 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1273 9 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2715 10 C7 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0722 11 C8 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0198 12 C9 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0310 13 C10 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0198 14 C11 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0722 15 C12 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0896 16 H 4.4920 -0.0890 -0.3640 H 1 UNK 0.0685 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 16 1 10 8 12 1 11 9 14 1 12 9 10 1 13 9 15 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 @MOLECULE FDBF04085_H_5 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3400 1.7550 -0.1530 C.ar 1 UNK 0.0077 2 C1 3.3940 2.6400 -1.2290 C.ar 1 UNK -0.0018 3 C2 3.3030 4.0140 -1.0070 C.ar 1 UNK -0.0002 4 C3 3.1570 4.5030 0.2920 C.ar 1 UNK -0.0000 5 C4 3.1030 3.6170 1.3680 C.ar 1 UNK -0.0002 6 C5 3.1950 2.2430 1.1460 C.ar 1 UNK -0.0018 7 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2183 8 C6 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1742 9 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2766 10 C7 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0719 11 C8 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0202 12 C9 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0375 13 C10 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0202 14 C11 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0719 15 C12 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0459 16 H -1.5350 -3.2540 1.4360 H 1 UNK 0.0495 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 12 1 10 9 14 1 11 9 10 1 12 9 15 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 1 @MOLECULE FDBF04085_H_6 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9100 -0.2200 -0.3510 C.ar 1 UNK 0.0077 2 C1 5.4880 -0.8240 -1.4680 C.ar 1 UNK -0.0018 3 C2 6.8190 -1.2400 -1.4260 C.ar 1 UNK -0.0002 4 C3 7.5720 -1.0520 -0.2660 C.ar 1 UNK -0.0000 5 C4 6.9940 -0.4490 0.8510 C.ar 1 UNK -0.0002 6 C5 5.6630 -0.0330 0.8080 C.ar 1 UNK -0.0018 7 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2183 8 C6 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1742 9 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2766 10 C7 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0719 11 C8 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0202 12 C9 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0375 13 C10 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0202 14 C11 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0719 15 C12 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0459 16 H -1.5350 -3.2540 1.4360 H 1 UNK 0.0495 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 12 1 10 9 14 1 11 9 10 1 12 9 15 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 1 @MOLECULE FDBF04085_H_7 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3400 1.7550 -0.1530 C.ar 1 UNK 0.0077 2 C1 3.3940 2.6400 -1.2290 C.ar 1 UNK -0.0018 3 C2 3.3030 4.0140 -1.0070 C.ar 1 UNK -0.0002 4 C3 3.1570 4.5030 0.2920 C.ar 1 UNK -0.0000 5 C4 3.1030 3.6170 1.3680 C.ar 1 UNK -0.0002 6 C5 3.1950 2.2430 1.1460 C.ar 1 UNK -0.0018 7 C6 -1.9460 -3.2050 1.3230 C.3 1 UNK -0.0090 8 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2183 9 C7 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1742 10 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2730 11 C8 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0722 12 C9 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0202 13 C10 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0375 14 C11 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0202 15 C12 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0722 16 C13 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0675 17 H -2.1010 -3.4660 0.2660 H 1 UNK 0.0327 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 17 1 9 7 16 1 10 8 9 1 11 9 13 1 12 10 15 1 13 10 11 1 14 10 16 1 15 11 12 1 16 12 13 1 17 13 14 1 18 14 15 1 @MOLECULE FDBF04085_H_8 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3400 1.7550 -0.1530 C.ar 1 UNK 0.0014 2 C1 3.3940 2.6400 -1.2290 C.ar 1 UNK -0.0022 3 C2 3.3030 4.0140 -1.0070 C.ar 1 UNK -0.0003 4 C3 3.1570 4.5030 0.2920 C.ar 1 UNK -0.0000 5 C4 3.1030 3.6170 1.3680 C.ar 1 UNK -0.0003 6 C5 3.1950 2.2430 1.1460 C.ar 1 UNK -0.0022 7 C6 -1.9460 -3.2050 1.3230 C.3 1 UNK 0.0188 8 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2254 9 C7 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1273 10 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2727 11 C8 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0722 12 C9 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0198 13 C10 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0310 14 C11 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0198 15 C12 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0722 16 C13 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0721 17 H 4.4920 -0.0890 -0.3640 H 1 UNK 0.0685 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 16 1 9 8 9 1 10 9 17 1 11 9 13 1 12 10 15 1 13 10 11 1 14 10 16 1 15 11 12 1 16 12 13 1 17 13 14 1 18 14 15 1 @MOLECULE FDBF04085_H_9 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9100 -0.2200 -0.3510 C.ar 1 UNK 0.0077 2 C1 5.4880 -0.8240 -1.4680 C.ar 1 UNK -0.0018 3 C2 6.8190 -1.2400 -1.4260 C.ar 1 UNK -0.0002 4 C3 7.5720 -1.0520 -0.2660 C.ar 1 UNK -0.0000 5 C4 6.9940 -0.4490 0.8510 C.ar 1 UNK -0.0002 6 C5 5.6630 -0.0330 0.8080 C.ar 1 UNK -0.0018 7 C6 -1.9460 -3.2050 1.3230 C.3 1 UNK -0.0090 8 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2183 9 C7 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1742 10 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2730 11 C8 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0722 12 C9 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0202 13 C10 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0375 14 C11 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0202 15 C12 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0722 16 C13 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0675 17 H -2.1010 -3.4660 0.2660 H 1 UNK 0.0327 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 17 1 9 7 16 1 10 8 9 1 11 9 13 1 12 10 15 1 13 10 11 1 14 10 16 1 15 11 12 1 16 12 13 1 17 13 14 1 18 14 15 1 @MOLECULE FDBF04086_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3917 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0728 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0203 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0185 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0203 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0728 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0203 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0728 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0369 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2277 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1303 12 O1 -4.4050 -0.2330 -0.1520 O.3 1 UNK -0.2228 13 C9 -3.0140 0.0600 -0.1510 C.3 1 UNK 0.1601 14 H 3.7890 -0.7370 -0.1040 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 13 1 13 10 11 1 14 11 14 1 15 12 13 1 @MOLECULE FDBF04086_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3916 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0728 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0199 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0247 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0199 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0728 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0199 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0728 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0407 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2204 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1817 12 O1 -4.4050 -0.2330 -0.1520 O.3 1 UNK -0.3842 13 C9 -3.0140 0.0600 -0.1510 C.3 1 UNK 0.1151 14 H -4.9860 0.5660 0.3330 H 1 UNK 0.2103 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 13 1 13 10 11 1 14 12 13 1 15 12 14 1 @MOLECULE FDBF04087_H_10 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3899 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0729 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0203 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0185 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0203 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0729 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0203 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0729 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0731 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2277 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1303 12 C9 -3.0140 0.0600 -0.1510 C.3 1 UNK -0.0244 13 H 3.7890 -0.7370 -0.1040 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 12 1 13 10 11 1 14 11 13 1 @MOLECULE FDBF04087_H_11 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3897 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0729 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0199 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0247 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0199 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0729 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0199 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0729 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0776 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2204 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1817 12 C9 -3.0140 0.0600 -0.1510 C.3 1 UNK -0.0488 13 H -4.0900 -0.1670 -0.1510 H 1 UNK 0.0291 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 12 1 13 10 11 1 14 12 13 1 @MOLECULE FDBF04087_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2277 2 C 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1307 3 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2715 4 C1 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0722 5 C2 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0196 6 C3 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0292 7 C4 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0196 8 C5 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0722 9 C6 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0896 10 H 3.3690 1.3230 -0.2230 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 10 1 3 2 6 1 4 3 8 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF04087_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2204 2 C 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1821 3 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2766 4 C1 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0719 5 C2 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0200 6 C3 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0358 7 C4 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0200 8 C5 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0719 9 C6 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0459 10 H -1.5350 -3.2540 1.4360 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 6 1 3 3 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 @MOLECULE FDBF04087_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9460 -3.2050 1.3230 C.3 1 UNK -0.0090 2 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2204 3 C1 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1821 4 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2730 5 C2 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0722 6 C3 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0200 7 C4 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0358 8 C5 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0200 9 C6 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0722 10 C7 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0675 11 H -2.1010 -3.4660 0.2660 H 1 UNK 0.0327 @BOND 1 1 11 1 2 1 10 1 3 2 3 1 4 3 7 1 5 4 9 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF04087_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9460 -3.2050 1.3230 C.3 1 UNK 0.0188 2 O 2.9000 -0.0050 -1.7140 O.3 1 UNK -0.2277 3 C1 3.4420 0.2390 -0.3980 C.3 1 UNK 0.1307 4 N 0.3890 -2.5110 0.9330 N.3 1 UNK -0.2727 5 C2 0.2760 -1.1190 1.3890 C.3 1 UNK 0.0722 6 C3 1.1390 -0.1870 0.5360 C.3 1 UNK 0.0196 7 C4 2.6050 -0.6340 0.5330 C.3 1 UNK 0.0292 8 C5 2.6950 -2.1100 0.1330 C.3 1 UNK 0.0196 9 C6 1.7800 -2.9790 0.9980 C.3 1 UNK 0.0722 10 C7 -0.4810 -3.3810 1.7240 C.3 1 UNK 0.0721 11 H 3.3690 1.3230 -0.2230 H 1 UNK 0.0661 @BOND 1 1 10 1 2 2 3 1 3 3 11 1 4 3 7 1 5 4 9 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 @MOLECULE FDBF04087_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9760 -1.1980 0.1010 C.3 1 UNK 0.1372 2 O 3.0570 -0.6840 1.0470 O.3 1 UNK -0.3820 3 N 7.4360 1.2000 -0.8690 N.3 1 UNK -0.2715 4 C1 6.4760 1.7720 0.0850 C.3 1 UNK 0.0722 5 C2 5.1330 1.0420 0.0210 C.3 1 UNK 0.0199 6 C3 5.3030 -0.4620 0.2650 C.3 1 UNK 0.0321 7 C4 6.3660 -1.0230 -0.6850 C.3 1 UNK 0.0199 8 C5 7.6680 -0.2250 -0.5980 C.3 1 UNK 0.0722 9 C6 8.6960 1.9410 -0.8330 C.3 1 UNK 0.0896 10 H 1.9920 -0.7040 0.7700 H 1 UNK 0.2104 @BOND 1 1 6 1 2 1 2 1 3 2 10 1 4 3 9 1 5 3 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 @MOLECULE FDBF04087_H_6 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3869 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0773 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0204 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0246 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0204 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0773 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0204 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0773 9 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2204 10 C7 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1817 11 H -1.8440 -0.9880 -0.8080 H 1 UNK -0.0797 @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 10 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 10 1 @MOLECULE FDBF04087_H_7 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.3 1 UNK -0.2727 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK 0.0722 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK 0.0195 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0285 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK 0.0195 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK 0.0722 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK 0.0195 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK 0.0722 9 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2277 10 C7 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1307 11 H 3.7890 -0.7370 -0.1040 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 8 1 3 1 6 1 4 2 3 1 5 3 4 1 6 4 7 1 7 4 10 1 8 4 5 1 9 5 6 1 10 7 8 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF04087_H_8 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3872 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0734 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0199 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0247 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0199 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0734 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0199 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0734 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.1003 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2204 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1817 12 H -2.8060 -0.2510 -0.3340 H 1 UNK 0.0068 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 9 12 1 13 10 11 1 @MOLECULE FDBF04087_H_9 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7660 -0.7690 -0.7800 N.4 1 UNK 0.3885 2 C -0.4840 0.5250 -1.5500 C.3 1 UNK -0.0730 3 C1 1.0140 0.8260 -1.5050 C.3 1 UNK -0.0203 4 C2 1.7740 -0.2550 -0.7140 C.3 1 UNK 0.0185 5 C3 1.1850 -0.3030 0.7090 C.3 1 UNK -0.0203 6 C4 -0.3130 -0.6040 0.6750 C.3 1 UNK -0.0730 7 C5 1.5050 -1.6140 -1.3860 C.3 1 UNK -0.0203 8 C6 0.0090 -1.9230 -1.4250 C.3 1 UNK -0.0730 9 C7 -2.2570 -1.0710 -0.8190 C.3 1 UNK -0.0958 10 O 3.6880 0.0010 -2.0560 O.3 1 UNK -0.2277 11 C8 3.2720 0.0490 -0.6750 C.3 1 UNK 0.1303 12 H 3.7890 -0.7370 -0.1040 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 6 1 5 2 3 1 6 3 4 1 7 4 7 1 8 4 11 1 9 4 5 1 10 5 6 1 11 7 8 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF04088_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7810 -1.0790 1.2960 C.ar 1 UNK 0.0207 2 C1 0.8470 -2.4730 1.2230 C.ar 1 UNK 0.0988 3 N 1.9750 -3.0860 0.8080 N.ar 1 UNK -0.2439 4 C2 3.0660 -2.3760 0.4530 C.ar 1 UNK 0.0807 5 C3 4.2200 -3.0400 0.0300 C.ar 1 UNK 0.0109 6 C4 5.3620 -2.3230 -0.3440 C.ar 1 UNK -0.0391 7 C5 5.3460 -0.9240 -0.2910 C.ar 1 UNK 0.0490 8 C6 4.1910 -0.2600 0.1330 C.ar 1 UNK 0.0055 9 C7 3.0530 -0.9790 0.5040 C.ar 1 UNK 0.0178 10 C8 1.8960 -0.3210 0.9280 C.ar 1 UNK 0.0031 11 C9 6.5510 -0.0980 -0.6830 C.2 1 UNK 0.2836 12 N1 7.6240 -0.6540 -1.0750 N.am 1 UNK -0.0837 13 O 6.5010 1.1340 -0.6250 O.2 1 UNK -0.2667 14 H 6.2690 -2.8500 -0.6770 H 1 UNK 0.0632 @BOND 1 1 10 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 14 1 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 am 15 11 13 2 @MOLECULE FDBF04088_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7810 -1.0790 1.2960 C.ar 1 UNK 0.0124 2 C1 0.8470 -2.4730 1.2230 C.ar 1 UNK 0.0982 3 N 1.9750 -3.0860 0.8080 N.ar 1 UNK -0.2439 4 C2 3.0660 -2.3760 0.4530 C.ar 1 UNK 0.0807 5 C3 4.2200 -3.0400 0.0300 C.ar 1 UNK 0.0192 6 C4 5.3620 -2.3230 -0.3440 C.ar 1 UNK 0.0062 7 C5 5.3460 -0.9240 -0.2910 C.ar 1 UNK 0.0567 8 C6 4.1910 -0.2600 0.1330 C.ar 1 UNK 0.0055 9 C7 3.0530 -0.9790 0.5040 C.ar 1 UNK 0.0101 10 C8 1.8960 -0.3210 0.9280 C.ar 1 UNK -0.0421 11 C9 6.5510 -0.0980 -0.6830 C.2 1 UNK 0.2842 12 N1 7.6240 -0.6540 -1.0750 N.am 1 UNK -0.0837 13 O 6.5010 1.1340 -0.6250 O.2 1 UNK -0.2667 14 H 1.8720 0.7770 0.9750 H 1 UNK 0.0631 @BOND 1 1 10 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 14 1 14 11 12 am 15 11 13 2 @MOLECULE FDBF04089_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.5860 3.7110 -0.0900 C.3 1 UNK 0.0234 2 C1 -7.2850 2.7290 -1.2380 C.3 1 UNK 0.0234 3 C2 -6.3430 2.8050 -0.0230 C.3 1 UNK 0.0951 4 C3 -4.0830 2.9780 -0.0690 C.2 1 UNK 0.2194 5 N -5.1700 3.5750 -0.3740 N.am 1 UNK -0.2105 6 O -4.1140 1.8430 0.4800 O.2 1 UNK -0.2778 7 H -3.1130 3.4510 -0.2810 H 1 UNK 0.1269 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 5 1 5 4 5 am 6 4 7 1 7 4 6 2 @MOLECULE FDBF04090_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4220 -4.4220 -0.7830 C.3 1 UNK 0.2524 2 O 6.5140 -2.9920 -0.7660 O.3 1 UNK -0.4720 3 C1 0.7810 -1.0790 1.2960 C.ar 1 UNK 0.0207 4 C2 0.8470 -2.4730 1.2230 C.ar 1 UNK 0.0988 5 N 1.9750 -3.0860 0.8080 N.ar 1 UNK -0.2437 6 C3 3.0660 -2.3760 0.4530 C.ar 1 UNK 0.0843 7 C4 4.2200 -3.0400 0.0300 C.ar 1 UNK 0.0553 8 C5 5.3620 -2.3230 -0.3440 C.ar 1 UNK 0.1324 9 C6 5.3460 -0.9240 -0.2910 C.ar 1 UNK -0.0108 10 C7 4.1910 -0.2600 0.1330 C.ar 1 UNK -0.0039 11 C8 3.0530 -0.9790 0.5040 C.ar 1 UNK 0.0173 12 C9 1.8960 -0.3210 0.9280 C.ar 1 UNK 0.0031 13 H 6.2220 -0.3230 -0.5760 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 8 1 3 3 12 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 13 1 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF04090_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4220 -4.4220 -0.7830 C.3 1 UNK 0.2525 2 O 6.5140 -2.9920 -0.7660 O.3 1 UNK -0.4714 3 C1 0.7810 -1.0790 1.2960 C.ar 1 UNK 0.0124 4 C2 0.8470 -2.4730 1.2230 C.ar 1 UNK 0.0982 5 N 1.9750 -3.0860 0.8080 N.ar 1 UNK -0.2438 6 C3 3.0660 -2.3760 0.4530 C.ar 1 UNK 0.0837 7 C4 4.2200 -3.0400 0.0300 C.ar 1 UNK 0.0560 8 C5 5.3620 -2.3230 -0.3440 C.ar 1 UNK 0.1402 9 C6 5.3460 -0.9240 -0.2910 C.ar 1 UNK 0.0370 10 C7 4.1910 -0.2600 0.1330 C.ar 1 UNK 0.0040 11 C8 3.0530 -0.9790 0.5040 C.ar 1 UNK 0.0102 12 C9 1.8960 -0.3210 0.9280 C.ar 1 UNK -0.0421 13 H 1.8720 0.7770 0.9750 H 1 UNK 0.0631 @BOND 1 1 2 1 2 2 8 1 3 3 12 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 1 @MOLECULE FDBF04090_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7810 -1.0790 1.2960 C.ar 1 UNK 0.0627 2 C1 0.8470 -2.4730 1.2230 C.ar 1 UNK 0.1021 3 N 1.9750 -3.0860 0.8080 N.ar 1 UNK -0.2436 4 C2 3.0660 -2.3760 0.4530 C.ar 1 UNK 0.0844 5 C3 4.2200 -3.0400 0.0300 C.ar 1 UNK 0.0186 6 C4 5.3620 -2.3230 -0.3440 C.ar 1 UNK -0.0068 7 C5 5.3460 -0.9240 -0.2910 C.ar 1 UNK -0.0449 8 C6 4.1910 -0.2600 0.1330 C.ar 1 UNK -0.0036 9 C7 3.0530 -0.9790 0.5040 C.ar 1 UNK 0.0560 10 C8 1.8960 -0.3210 0.9280 C.ar 1 UNK 0.1986 11 O 1.8650 1.0740 0.9880 O.3 1 UNK -0.2865 12 H 6.2220 -0.3230 -0.5760 H 1 UNK 0.0630 @BOND 1 1 10 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 1 @MOLECULE FDBF04090_H_4 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7810 -1.0790 1.2960 C.ar 1 UNK 0.0627 2 C1 0.8470 -2.4730 1.2230 C.ar 1 UNK 0.1021 3 N 1.9750 -3.0860 0.8080 N.ar 1 UNK -0.2436 4 C2 3.0660 -2.3760 0.4530 C.ar 1 UNK 0.0838 5 C3 4.2200 -3.0400 0.0300 C.ar 1 UNK 0.0109 6 C4 5.3620 -2.3230 -0.3440 C.ar 1 UNK -0.0436 7 C5 5.3460 -0.9240 -0.2910 C.ar 1 UNK -0.0081 8 C6 4.1910 -0.2600 0.1330 C.ar 1 UNK 0.0041 9 C7 3.0530 -0.9790 0.5040 C.ar 1 UNK 0.0566 10 C8 1.8960 -0.3210 0.9280 C.ar 1 UNK 0.1986 11 O 1.8650 1.0740 0.9880 O.3 1 UNK -0.2865 12 H 6.2690 -2.8500 -0.6770 H 1 UNK 0.0631 @BOND 1 1 10 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 12 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 1 @MOLECULE FDBF04090_H_5 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7810 -1.0790 1.2960 C.ar 1 UNK 0.0573 2 C1 0.8470 -2.4730 1.2230 C.ar 1 UNK 0.1019 3 N 1.9750 -3.0860 0.8080 N.ar 1 UNK -0.2436 4 C2 3.0660 -2.3760 0.4530 C.ar 1 UNK 0.0842 5 C3 4.2200 -3.0400 0.0300 C.ar 1 UNK 0.0192 6 C4 5.3620 -2.3230 -0.3440 C.ar 1 UNK 0.0015 7 C5 5.3460 -0.9240 -0.2910 C.ar 1 UNK 0.0002 8 C6 4.1910 -0.2600 0.1330 C.ar 1 UNK 0.0045 9 C7 3.0530 -0.9790 0.5040 C.ar 1 UNK 0.0514 10 C8 1.8960 -0.3210 0.9280 C.ar 1 UNK 0.1366 11 O 1.8650 1.0740 0.9880 O.3 1 UNK -0.5054 12 H 0.9200 1.5620 0.7070 H 1 UNK 0.2922 @BOND 1 1 10 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 11 12 1 @MOLECULE FDBF04090_H_6 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -10.6710 1.2280 -0.8990 O.2 1 UNK -0.2652 2 C -9.6850 0.5560 -0.6030 C.ar 1 UNK 0.2793 3 N -8.4590 1.0990 -0.2730 N.ar 1 UNK -0.2078 4 C1 -7.3350 0.3230 0.0630 C.ar 1 UNK 0.0875 5 C2 -6.1280 0.9490 0.3850 C.ar 1 UNK 0.0558 6 C3 -5.0270 0.1680 0.7140 C.ar 1 UNK 0.1352 7 C4 -5.1150 -1.2200 0.7270 C.ar 1 UNK 0.0367 8 C5 -6.3230 -1.8440 0.4050 C.ar 1 UNK 0.0046 9 C6 -7.4400 -1.0720 0.0720 C.ar 1 UNK 0.0181 10 C7 -8.7200 -1.6870 -0.2710 C.ar 1 UNK 0.0064 11 C8 -9.7770 -0.9290 -0.5880 C.ar 1 UNK 0.0625 12 O1 -3.8380 0.7730 1.0300 O.3 1 UNK -0.5055 13 H -2.9190 0.2170 0.7920 H 1 UNK 0.2922 @BOND 1 1 2 2 2 2 11 ar 3 2 3 ar 4 3 4 ar 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF04090_H_7 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6510 0.0540 0.7220 C.3 1 UNK 0.1805 2 O -10.6710 1.2280 -0.8990 O.2 1 UNK -0.2652 3 C1 -9.6850 0.5560 -0.6030 C.ar 1 UNK 0.2793 4 N -8.4590 1.0990 -0.2730 N.ar 1 UNK -0.2078 5 C2 -7.3350 0.3230 0.0630 C.ar 1 UNK 0.0875 6 C3 -6.1280 0.9490 0.3850 C.ar 1 UNK 0.0561 7 C4 -5.0270 0.1680 0.7140 C.ar 1 UNK 0.1396 8 C5 -5.1150 -1.2200 0.7270 C.ar 1 UNK 0.0370 9 C6 -6.3230 -1.8440 0.4050 C.ar 1 UNK 0.0046 10 C7 -7.4400 -1.0720 0.0720 C.ar 1 UNK 0.0181 11 C8 -8.7200 -1.6870 -0.2710 C.ar 1 UNK 0.0064 12 C9 -9.7770 -0.9290 -0.5880 C.ar 1 UNK 0.0625 13 O1 -3.8380 0.7730 1.0300 O.3 1 UNK -0.4799 14 H -1.8310 0.7580 0.5200 H 1 UNK 0.0811 @BOND 1 1 14 1 2 1 13 1 3 2 3 2 4 3 12 ar 5 3 4 ar 6 4 5 ar 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF04090_H_8 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5150 1.0290 0.4420 C.3 1 UNK 0.0211 2 C1 -2.6510 0.0540 0.7220 C.3 1 UNK 0.2009 3 O -10.6710 1.2280 -0.8990 O.2 1 UNK -0.2652 4 C2 -9.6850 0.5560 -0.6030 C.ar 1 UNK 0.2793 5 N -8.4590 1.0990 -0.2730 N.ar 1 UNK -0.2078 6 C3 -7.3350 0.3230 0.0630 C.ar 1 UNK 0.0875 7 C4 -6.1280 0.9490 0.3850 C.ar 1 UNK 0.0561 8 C5 -5.0270 0.1680 0.7140 C.ar 1 UNK 0.1400 9 C6 -5.1150 -1.2200 0.7270 C.ar 1 UNK 0.0370 10 C7 -6.3230 -1.8440 0.4050 C.ar 1 UNK 0.0046 11 C8 -7.4400 -1.0720 0.0720 C.ar 1 UNK 0.0181 12 C9 -8.7200 -1.6870 -0.2710 C.ar 1 UNK 0.0064 13 C10 -9.7770 -0.9290 -0.5880 C.ar 1 UNK 0.0625 14 O1 -3.8380 0.7730 1.0300 O.3 1 UNK -0.4758 15 H -0.5830 0.5030 0.1850 H 1 UNK 0.0350 @BOND 1 1 15 1 2 1 2 1 3 2 14 1 4 3 4 2 5 4 13 ar 6 4 5 ar 7 5 6 ar 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 14 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF04091_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3150 2.9090 1.2240 C.ar 1 UNK -0.0069 2 C1 -0.8910 3.5300 0.8890 C.ar 1 UNK 0.0169 3 C2 -1.7540 2.9390 -0.0380 C.ar 1 UNK 0.0855 4 C3 -1.3850 1.7430 -0.6630 C.ar 1 UNK 0.0724 5 C4 -0.1830 1.1190 -0.3190 C.ar 1 UNK 0.0044 6 C5 0.6660 1.6940 0.6310 C.ar 1 UNK -0.0441 7 Cl -2.4100 1.0140 -1.8820 Cl 1 UNK -0.0809 8 C6 -4.0830 2.9780 -0.0690 C.2 1 UNK 0.3632 9 N -5.1700 3.5750 -0.3740 N.am 1 UNK -0.0676 10 O -4.1140 1.8430 0.4800 O.2 1 UNK -0.2471 11 N1 -2.9330 3.5390 -0.3200 N.am 1 UNK -0.1588 12 H 1.6110 1.2050 0.9120 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 11 1 6 4 7 1 7 4 5 ar 8 5 6 ar 9 6 12 1 10 8 9 am 11 8 11 am 12 8 10 2 @MOLECULE FDBF04091_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3150 2.9090 1.2240 C.ar 1 UNK 0.0014 2 C1 -0.8910 3.5300 0.8890 C.ar 1 UNK 0.0175 3 C2 -1.7540 2.9390 -0.0380 C.ar 1 UNK 0.0855 4 C3 -1.3850 1.7430 -0.6630 C.ar 1 UNK 0.0730 5 C4 -0.1830 1.1190 -0.3190 C.ar 1 UNK 0.0127 6 C5 0.6660 1.6940 0.6310 C.ar 1 UNK 0.0010 7 Cl -2.4100 1.0140 -1.8820 Cl 1 UNK -0.0809 8 C6 -4.0830 2.9780 -0.0690 C.2 1 UNK 0.3401 9 N -5.1700 3.5750 -0.3740 N.am 1 UNK -0.2153 10 O -4.1140 1.8430 0.4800 O.2 1 UNK -0.2491 11 N1 -2.9330 3.5390 -0.3200 N.am 1 UNK -0.1603 12 H -6.0620 2.9890 -0.1070 H 1 UNK 0.1745 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 11 1 6 4 7 1 7 4 5 ar 8 5 6 ar 9 8 9 am 10 8 11 am 11 8 10 2 12 9 12 1 @MOLECULE FDBF04092_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3150 2.9090 1.2240 C.ar 1 UNK 0.0434 2 C1 -0.8910 3.5300 0.8890 C.ar 1 UNK 0.0199 3 C2 -1.7540 2.9390 -0.0380 C.ar 1 UNK 0.0718 4 C3 -1.3850 1.7430 -0.6630 C.ar 1 UNK 0.0753 5 C4 -0.1830 1.1190 -0.3190 C.ar 1 UNK 0.0547 6 C5 0.6660 1.6940 0.6310 C.ar 1 UNK 0.1967 7 Cl -2.4100 1.0140 -1.8820 Cl 1 UNK -0.0808 8 N -2.9330 3.5390 -0.3200 N.pl3 1 UNK -0.2645 9 O 1.8650 1.0740 0.9880 O.3 1 UNK -0.2865 10 H -3.9030 3.0660 -0.1090 H 1 UNK 0.1700 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 7 1 7 4 5 ar 8 5 6 ar 9 6 9 1 10 8 10 1 @MOLECULE FDBF04092_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3150 2.9090 1.2240 C.ar 1 UNK 0.0381 2 C1 -0.8910 3.5300 0.8890 C.ar 1 UNK 0.0220 3 C2 -1.7540 2.9390 -0.0380 C.ar 1 UNK 0.0998 4 C3 -1.3850 1.7430 -0.6630 C.ar 1 UNK 0.0774 5 C4 -0.1830 1.1190 -0.3190 C.ar 1 UNK 0.0494 6 C5 0.6660 1.6940 0.6310 C.ar 1 UNK 0.1346 7 Cl -2.4100 1.0140 -1.8820 Cl 1 UNK -0.0807 8 N -2.9330 3.5390 -0.3200 N.pl3 1 UNK -0.1272 9 O 1.8650 1.0740 0.9880 O.3 1 UNK -0.5055 10 H 1.8890 -0.0250 0.9410 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 7 1 7 4 5 ar 8 5 6 ar 9 6 9 1 10 9 10 1 @MOLECULE FDBF04093_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4220 -4.4220 -0.7830 C.3 1 UNK 0.2524 2 O 6.5140 -2.9920 -0.7660 O.3 1 UNK -0.4720 3 C1 0.7810 -1.0790 1.2960 C.ar 1 UNK 0.0627 4 C2 0.8470 -2.4730 1.2230 C.ar 1 UNK 0.1021 5 N 1.9750 -3.0860 0.8080 N.ar 1 UNK -0.2435 6 C3 3.0660 -2.3760 0.4530 C.ar 1 UNK 0.0874 7 C4 4.2200 -3.0400 0.0300 C.ar 1 UNK 0.0554 8 C5 5.3620 -2.3230 -0.3440 C.ar 1 UNK 0.1324 9 C6 5.3460 -0.9240 -0.2910 C.ar 1 UNK -0.0107 10 C7 4.1910 -0.2600 0.1330 C.ar 1 UNK -0.0007 11 C8 3.0530 -0.9790 0.5040 C.ar 1 UNK 0.0562 12 C9 1.8960 -0.3210 0.9280 C.ar 1 UNK 0.1986 13 O1 1.8650 1.0740 0.9880 O.3 1 UNK -0.2865 14 H 6.2220 -0.3230 -0.5760 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 8 1 3 3 12 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 14 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 1 @MOLECULE FDBF04093_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4220 -4.4220 -0.7830 C.3 1 UNK 0.2525 2 O 6.5140 -2.9920 -0.7660 O.3 1 UNK -0.4714 3 C1 0.7810 -1.0790 1.2960 C.ar 1 UNK 0.0573 4 C2 0.8470 -2.4730 1.2230 C.ar 1 UNK 0.1019 5 N 1.9750 -3.0860 0.8080 N.ar 1 UNK -0.2435 6 C3 3.0660 -2.3760 0.4530 C.ar 1 UNK 0.0872 7 C4 4.2200 -3.0400 0.0300 C.ar 1 UNK 0.0561 8 C5 5.3620 -2.3230 -0.3440 C.ar 1 UNK 0.1402 9 C6 5.3460 -0.9240 -0.2910 C.ar 1 UNK 0.0371 10 C7 4.1910 -0.2600 0.1330 C.ar 1 UNK 0.0076 11 C8 3.0530 -0.9790 0.5040 C.ar 1 UNK 0.0516 12 C9 1.8960 -0.3210 0.9280 C.ar 1 UNK 0.1366 13 O1 1.8650 1.0740 0.9880 O.3 1 UNK -0.5054 14 H 0.9200 1.5620 0.7070 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 8 1 3 3 12 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 1 15 13 14 1 @MOLECULE FDBF04094_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.5860 3.7110 -0.0900 C.3 1 UNK 0.0235 2 C1 -7.2850 2.7290 -1.2380 C.3 1 UNK 0.0235 3 C2 -6.3430 2.8050 -0.0230 C.3 1 UNK 0.0970 4 C3 -4.0830 2.9780 -0.0690 C.2 1 UNK 0.3357 5 N -5.1700 3.5750 -0.3740 N.am 1 UNK -0.1892 6 O -4.1140 1.8430 0.4800 O.2 1 UNK -0.2494 7 N1 -2.9330 3.5390 -0.3200 N.am 1 UNK -0.2156 8 H -1.9740 3.0510 -0.0910 H 1 UNK 0.1745 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 5 1 5 4 5 am 6 4 7 am 7 4 6 2 8 7 8 1 @MOLECULE FDBF04095_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.5860 3.7110 -0.0900 C.3 1 UNK 0.0235 2 C1 -7.2850 2.7290 -1.2380 C.3 1 UNK 0.0235 3 C2 -6.3430 2.8050 -0.0230 C.3 1 UNK 0.0971 4 C3 0.3150 2.9090 1.2240 C.ar 1 UNK -0.0069 5 C4 -0.8910 3.5300 0.8890 C.ar 1 UNK 0.0169 6 C5 -1.7540 2.9390 -0.0380 C.ar 1 UNK 0.0854 7 C6 -1.3850 1.7430 -0.6630 C.ar 1 UNK 0.0724 8 C7 -0.1830 1.1190 -0.3190 C.ar 1 UNK 0.0044 9 C8 0.6660 1.6940 0.6310 C.ar 1 UNK -0.0441 10 Cl -2.4100 1.0140 -1.8820 Cl 1 UNK -0.0809 11 C9 -4.0830 2.9780 -0.0690 C.2 1 UNK 0.3435 12 N -5.1700 3.5750 -0.3740 N.am 1 UNK -0.1887 13 O -4.1140 1.8430 0.4800 O.2 1 UNK -0.2488 14 N1 -2.9330 3.5390 -0.3200 N.am 1 UNK -0.1601 15 H 1.6110 1.2050 0.9120 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 12 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 14 1 10 7 10 1 11 7 8 ar 12 8 9 ar 13 9 15 1 14 11 12 am 15 11 14 am 16 11 13 2 @MOLECULE FDBF04096_H_10 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1240 0.6240 O.2 1 UNK -0.2646 2 C 5.2310 -0.7480 -0.1500 C.2 1 UNK 0.3070 3 N 4.4000 -1.6830 -0.8110 N.am 1 UNK -0.2497 4 C1 4.9410 -2.7020 -1.7240 C.3 1 UNK 0.1205 5 C2 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0543 6 C3 2.0950 -2.1610 -1.5330 C.ar 1 UNK 0.0143 7 C4 0.7270 -2.2270 -1.2680 C.ar 1 UNK -0.0071 8 C5 0.2430 -1.8840 -0.0060 C.ar 1 UNK -0.0450 9 C6 1.1280 -1.4740 0.9920 C.ar 1 UNK -0.0071 10 C7 2.4960 -1.4080 0.7270 C.ar 1 UNK 0.0143 11 H -0.8350 -1.9360 0.2030 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 11 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04096_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0960 1.0490 -0.1290 C.ar 1 UNK 0.0732 2 C1 0.2000 0.5390 -0.0690 C.ar 1 UNK 0.0083 3 C2 1.2940 1.3950 -0.1980 C.ar 1 UNK -0.0438 4 C3 1.0900 2.7620 -0.3870 C.ar 1 UNK -0.0082 5 C4 -0.2070 3.2730 -0.4470 C.ar 1 UNK 0.0007 6 C5 -1.3000 2.4160 -0.3180 C.ar 1 UNK 0.0166 7 O -4.0330 1.6350 -0.1890 O.2 1 UNK -0.2629 8 C6 -3.5580 0.5160 -0.0360 C.2 1 UNK 0.3247 9 N -2.2060 0.1800 0.0020 N.am 1 UNK -0.1715 10 H 2.3170 0.9930 -0.1510 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am @MOLECULE FDBF04096_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0507 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0147 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0147 7 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2648 8 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.3035 9 N 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.2766 10 H 1.3450 -0.6260 0.1100 H 1 UNK 0.1553 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 9 10 1 @MOLECULE FDBF04096_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9080 0.9040 -0.1800 C.ar 1 UNK 0.0731 2 C1 2.6780 1.8560 -1.1730 C.ar 1 UNK 0.0166 3 C2 3.2160 3.1360 -1.0510 C.ar 1 UNK 0.0013 4 C3 3.9860 3.4660 0.0650 C.ar 1 UNK 0.0001 5 C4 4.2160 2.5140 1.0590 C.ar 1 UNK 0.0013 6 C5 3.6770 1.2340 0.9360 C.ar 1 UNK 0.0166 7 O 2.7560 -2.6030 -1.1430 O.2 1 UNK -0.2774 8 C6 3.1090 -1.4340 -0.9650 C.2 1 UNK 0.2237 9 N 2.3450 -0.4330 -0.3070 N.am 1 UNK -0.1826 10 H 4.1060 -1.1170 -1.3060 H 1 UNK 0.1273 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 10 1 10 8 9 am @MOLECULE FDBF04096_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9880 -2.4520 -1.1120 O.2 1 UNK -0.2774 2 C 4.1570 -1.2650 -0.8180 C.2 1 UNK 0.2237 3 N 3.1660 -0.4010 -0.2800 N.am 1 UNK -0.1826 4 C1 3.5270 0.9790 0.0130 C.ar 1 UNK 0.0731 5 C2 3.3760 1.9630 -0.9640 C.ar 1 UNK 0.0166 6 C3 3.7220 3.2850 -0.6830 C.ar 1 UNK 0.0013 7 C4 4.2200 3.6230 0.5760 C.ar 1 UNK 0.0001 8 C5 4.3710 2.6390 1.5530 C.ar 1 UNK 0.0013 9 C6 4.0250 1.3170 1.2720 C.ar 1 UNK 0.0166 10 H 5.1540 -0.8180 -0.9430 H 1 UNK 0.1273 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF04096_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9770 -1.9020 -0.0980 C.ar 1 UNK -0.0450 2 C1 0.3410 -1.2340 -1.1390 C.ar 1 UNK -0.0070 3 C2 -1.0450 -1.0780 -1.1170 C.ar 1 UNK 0.0160 4 C3 -1.7880 -1.5910 -0.0540 C.ar 1 UNK 0.0738 5 C4 -1.1450 -2.2610 0.9870 C.ar 1 UNK 0.0160 6 C5 0.2410 -2.4170 0.9650 C.ar 1 UNK -0.0070 7 O -3.6190 -0.2530 -2.0140 O.2 1 UNK -0.2629 8 C6 -3.9860 -0.7970 -0.9790 C.2 1 UNK 0.3247 9 N -3.1740 -1.4350 -0.0310 N.am 1 UNK -0.1715 10 H 2.0700 -2.0250 -0.1150 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am @MOLECULE FDBF04096_H_6 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0731 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2774 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2237 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1826 10 H 2.0290 0.5240 -0.2340 H 1 UNK 0.1273 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 10 1 10 8 9 am @MOLECULE FDBF04096_H_7 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6590 0.4520 0.3140 C.ar 1 UNK 0.0661 2 C1 -4.0760 1.7680 0.4410 C.ar 1 UNK -0.0296 3 C2 -5.3390 2.1320 -0.0240 C.ar 1 UNK -0.0071 4 C3 -6.1700 1.1770 -0.6100 C.ar 1 UNK -0.0005 5 C4 -5.7360 -0.1430 -0.7320 C.ar 1 UNK 0.0013 6 C5 -4.4730 -0.5080 -0.2670 C.ar 1 UNK 0.0160 7 O -2.2970 -2.2330 0.2690 O.2 1 UNK -0.2629 8 C6 -1.8120 -1.2040 0.7270 C.2 1 UNK 0.3246 9 N -2.3800 0.0630 0.7780 N.am 1 UNK -0.1721 10 H -3.4370 2.5370 0.8990 H 1 UNK 0.0643 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am @MOLECULE FDBF04096_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9240 -0.7170 -0.5300 C.ar 1 UNK -0.0296 2 C1 2.0200 -1.6980 -0.1460 C.ar 1 UNK 0.0661 3 C2 2.4890 -2.9610 0.2180 C.ar 1 UNK 0.0160 4 C3 3.8570 -3.2300 0.1950 C.ar 1 UNK 0.0013 5 C4 4.7560 -2.2370 -0.1930 C.ar 1 UNK -0.0005 6 C5 4.2880 -0.9750 -0.5570 C.ar 1 UNK -0.0071 7 O -0.2600 -3.4930 0.6100 O.2 1 UNK -0.2629 8 C6 -0.3820 -2.3270 0.2490 C.2 1 UNK 0.3246 9 N 0.6460 -1.4480 -0.1140 N.am 1 UNK -0.1721 10 H 2.5750 0.2850 -0.8210 H 1 UNK 0.0643 @BOND 1 1 10 1 2 1 6 ar 3 1 2 ar 4 2 9 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am @MOLECULE FDBF04096_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1240 0.6240 O.2 1 UNK -0.2789 2 C 5.2310 -0.7480 -0.1500 C.2 1 UNK 0.2074 3 N 4.4000 -1.6830 -0.8110 N.am 1 UNK -0.2599 4 C1 4.9410 -2.7020 -1.7240 C.3 1 UNK 0.1197 5 C2 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0536 6 C3 2.0950 -2.1610 -1.5330 C.ar 1 UNK 0.0149 7 C4 0.7270 -2.2270 -1.2680 C.ar 1 UNK 0.0013 8 C5 0.2430 -1.8840 -0.0060 C.ar 1 UNK 0.0001 9 C6 1.1280 -1.4740 0.9920 C.ar 1 UNK 0.0013 10 C7 2.4960 -1.4080 0.7270 C.ar 1 UNK 0.0149 11 H 6.3090 -0.8540 -0.3410 H 1 UNK 0.1257 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04097_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2680 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2697 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.1754 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0738 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0205 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0655 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK 0.0489 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK 0.0015 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK 0.0001 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK 0.0013 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK 0.0166 12 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.1369 13 H -1.7310 -0.0180 -0.2770 H 1 UNK 0.0825 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 1 9 6 7 2 10 7 13 1 11 7 12 1 12 8 9 ar 13 9 10 ar 14 10 11 ar @MOLECULE FDBF04097_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2680 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2704 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.1754 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0732 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0211 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0747 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK 0.1103 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK 0.0009 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK -0.0082 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK -0.0438 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK 0.0083 12 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.1265 13 H -7.9110 1.5730 0.2050 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 1 9 6 7 2 10 7 12 1 11 8 9 ar 12 9 10 ar 13 10 13 1 14 10 11 ar @MOLECULE FDBF04097_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2680 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2703 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.1754 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0738 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0211 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0724 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK 0.0802 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK 0.0015 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK 0.0001 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK 0.0013 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK 0.0166 12 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.2639 13 H -0.0610 -1.8990 0.0530 H 1 UNK 0.1700 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 1 9 6 7 2 10 7 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 1 @MOLECULE FDBF04098_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.2550 0.8660 -0.0150 O.3 1 UNK -0.4413 2 C -8.2240 1.7400 0.2010 C.2 1 UNK 0.3414 3 O1 -8.3710 2.9590 0.3580 O.2 1 UNK -0.2449 4 C1 -10.5740 1.4200 -0.0570 C.3 1 UNK 0.2560 5 O2 -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2680 6 C2 -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2684 7 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.1755 8 C3 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0740 9 C4 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0192 10 C5 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0483 11 C6 -2.0760 -0.9900 0.1080 C.2 1 UNK -0.0482 12 C7 -4.5330 1.1130 -0.1960 C.ar 1 UNK 0.0016 13 C8 -5.7840 1.7410 -0.2020 C.ar 1 UNK 0.0065 14 C9 -6.9400 1.0570 0.2200 C.ar 1 UNK 0.0769 15 C10 -6.8680 -0.2680 0.6560 C.ar 1 UNK 0.0230 16 H -1.3140 -1.7720 0.2330 H 1 UNK 0.0625 @BOND 1 1 4 1 2 1 2 1 3 2 14 1 4 2 3 2 5 5 6 2 6 6 10 1 7 6 7 am 8 7 8 1 9 8 9 ar 10 8 15 ar 11 9 12 ar 12 9 10 1 13 10 11 2 14 11 16 1 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF04099_H_1 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 C6 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 8 C7 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 9 C8 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 10 C9 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 11 C10 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 12 C11 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 13 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 14 C12 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2698 15 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 16 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3308 17 C13 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0189 18 C14 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0646 19 C15 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0224 20 C16 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0756 21 C17 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1299 22 H 1.0600 2.5260 0.5160 H 1 UNK 0.0817 @BOND 1 1 2 ar 2 1 15 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 19 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 2 16 14 18 1 17 14 15 am 18 16 17 ar 19 16 20 ar 20 16 21 1 21 17 18 ar 22 17 22 1 23 18 19 ar 24 19 20 ar @MOLECULE FDBF04099_H_2 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 C6 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0010 8 C7 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0000 9 C8 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 10 C9 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 11 C10 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 12 C11 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0000 13 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 14 C12 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2705 15 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 16 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3309 17 C13 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0801 18 C14 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0733 19 C15 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0137 20 C16 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0146 21 C17 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1299 22 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0816 @BOND 1 1 2 ar 2 1 15 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 19 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 2 16 14 18 1 17 14 15 am 18 16 17 ar 19 16 20 ar 20 16 21 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 22 1 @MOLECULE FDBF04099_H_3 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 C6 1.4400 -2.0720 -0.4490 C.ar 1 UNK 0.0016 8 C7 2.0980 -2.9030 0.4570 C.ar 1 UNK 0.0001 9 C8 2.5090 -4.1760 0.0640 C.ar 1 UNK 0.0000 10 C9 2.2630 -4.6190 -1.2350 C.ar 1 UNK 0.0000 11 C10 1.6050 -3.7880 -2.1420 C.ar 1 UNK 0.0000 12 C11 1.1930 -2.5140 -1.7490 C.ar 1 UNK 0.0001 13 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 14 C12 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2705 15 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 16 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3291 17 C13 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0802 18 C14 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0740 19 C15 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0231 20 C16 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0758 21 C17 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0806 22 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 2 ar 2 1 15 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 19 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 2 16 14 18 1 17 14 15 am 18 16 17 ar 19 16 20 ar 20 16 21 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 21 22 1 @MOLECULE FDBF04099_H_4 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2680 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2697 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.1754 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0738 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0204 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0640 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK 0.0302 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK 0.0015 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK 0.0001 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK 0.0013 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK 0.0166 12 C9 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0001 13 C10 2.0950 -2.1610 -1.5330 C.ar 1 UNK 0.0013 14 C11 0.7270 -2.2270 -1.2680 C.ar 1 UNK 0.0165 15 C12 0.2430 -1.8840 -0.0060 C.ar 1 UNK 0.0698 16 C13 1.1280 -1.4740 0.9920 C.ar 1 UNK 0.0165 17 C14 2.4960 -1.4080 0.7270 C.ar 1 UNK 0.0013 18 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.2206 19 H -1.7310 -0.0180 -0.2770 H 1 UNK 0.0809 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 1 9 6 7 2 10 7 19 1 11 7 18 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 18 1 20 15 16 ar 21 16 17 ar @MOLECULE FDBF04099_H_5 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2680 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2703 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.1754 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0732 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0211 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0731 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK 0.0902 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK 0.0009 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK -0.0082 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK -0.0438 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK 0.0083 12 C9 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0001 13 C10 2.0950 -2.1610 -1.5330 C.ar 1 UNK 0.0013 14 C11 0.7270 -2.2270 -1.2680 C.ar 1 UNK 0.0165 15 C12 0.2430 -1.8840 -0.0060 C.ar 1 UNK 0.0705 16 C13 1.1280 -1.4740 0.9920 C.ar 1 UNK 0.0165 17 C14 2.4960 -1.4080 0.7270 C.ar 1 UNK 0.0013 18 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.2110 19 H -7.9110 1.5730 0.2050 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 1 9 6 7 2 10 7 18 1 11 8 9 ar 12 9 10 ar 13 10 19 1 14 10 11 ar 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 18 1 20 15 16 ar 21 16 17 ar @MOLECULE FDBF04099_H_6 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2680 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2703 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.1754 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0738 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0211 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0731 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK 0.0902 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK 0.0015 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK 0.0001 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK 0.0013 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK 0.0166 12 C9 2.9790 -1.7520 -0.5360 C.ar 1 UNK -0.0450 13 C10 2.0950 -2.1610 -1.5330 C.ar 1 UNK -0.0070 14 C11 0.7270 -2.2270 -1.2680 C.ar 1 UNK 0.0159 15 C12 0.2430 -1.8840 -0.0060 C.ar 1 UNK 0.0705 16 C13 1.1280 -1.4740 0.9920 C.ar 1 UNK 0.0159 17 C14 2.4960 -1.4080 0.7270 C.ar 1 UNK -0.0070 18 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.2110 19 H 4.0580 -1.7000 -0.7450 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 1 9 6 7 2 10 7 18 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 ar 15 12 19 1 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 18 1 20 15 16 ar 21 16 17 ar @MOLECULE FDBF04100_H_1 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2698 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 10 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 11 C7 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 12 C8 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 13 C9 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 14 C10 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 15 C11 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 16 C12 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 17 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3319 18 C13 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0188 19 C14 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0646 20 C15 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0226 21 C16 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0596 22 C17 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1298 23 H 1.0600 2.5260 0.5160 H 1 UNK 0.0817 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 19 1 10 8 9 am 11 10 11 1 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 13 14 ar 16 14 21 1 17 14 15 ar 18 15 16 ar 19 17 18 ar 20 17 21 ar 21 17 22 1 22 18 19 ar 23 18 23 1 24 19 20 ar 25 20 21 ar @MOLECULE FDBF04100_H_2 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2699 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 10 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 11 C7 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 12 C8 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 13 C9 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 14 C10 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0153 15 C11 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 16 C12 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 17 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3244 18 C13 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0799 19 C14 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0662 20 C15 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0233 21 C16 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0522 22 C17 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1305 23 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0646 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 19 1 10 8 9 am 11 10 11 1 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 13 14 ar 16 14 21 1 17 14 15 ar 18 15 16 ar 19 17 18 ar 20 17 21 ar 21 17 22 1 22 18 19 ar 23 19 20 ar 24 20 23 1 25 20 21 ar @MOLECULE FDBF04100_H_3 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2705 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 10 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 11 C7 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 12 C8 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 13 C9 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 14 C10 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0159 15 C11 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 16 C12 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 17 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3303 18 C13 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0802 19 C14 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0740 20 C15 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0233 21 C16 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0598 22 C17 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0805 23 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 19 1 10 8 9 am 11 10 11 1 12 11 12 ar 13 11 16 ar 14 12 13 ar 15 13 14 ar 16 14 21 1 17 14 15 ar 18 15 16 ar 19 17 18 ar 20 17 21 ar 21 17 22 1 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 22 23 1 @MOLECULE FDBF04100_H_4 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2680 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2703 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.1754 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0732 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0211 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0733 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK 0.0935 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK 0.0009 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK -0.0082 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK -0.0438 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK 0.0083 12 C9 -1.6130 0.3150 -0.4090 C.ar 1 UNK 0.0169 13 C10 -1.2070 1.3130 0.4770 C.ar 1 UNK 0.0013 14 C11 -0.7700 2.5440 -0.0110 C.ar 1 UNK 0.0000 15 C12 -0.7390 2.7780 -1.3850 C.ar 1 UNK 0.0000 16 C13 -1.1440 1.7810 -2.2720 C.ar 1 UNK 0.0000 17 C14 -1.5810 0.5490 -1.7840 C.ar 1 UNK 0.0013 18 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.1279 19 H -7.9110 1.5730 0.2050 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 1 9 6 7 2 10 7 12 1 11 7 18 1 12 8 9 ar 13 9 10 ar 14 10 19 1 15 10 11 ar 16 12 17 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF04100_H_5 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2680 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2703 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.1754 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0738 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0210 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0711 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK 0.0655 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK 0.0015 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK 0.0001 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK 0.0013 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK 0.0166 12 C9 -1.6130 0.3150 -0.4090 C.ar 1 UNK 0.0147 13 C10 -1.2070 1.3130 0.4770 C.ar 1 UNK 0.0013 14 C11 -0.7700 2.5440 -0.0110 C.ar 1 UNK 0.0000 15 C12 -0.7390 2.7780 -1.3850 C.ar 1 UNK 0.0000 16 C13 -1.1440 1.7810 -2.2720 C.ar 1 UNK 0.0000 17 C14 -1.5810 0.5490 -1.7840 C.ar 1 UNK 0.0013 18 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.2652 19 H -0.0610 -1.8990 0.0530 H 1 UNK 0.1700 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 1 9 6 7 2 10 7 12 1 11 7 18 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 12 17 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 18 19 1 @MOLECULE FDBF04102_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1240 0.6240 O.2 1 UNK -0.2789 2 C 5.2310 -0.7480 -0.1500 C.2 1 UNK 0.2074 3 N 4.4000 -1.6830 -0.8110 N.am 1 UNK -0.2599 4 C1 4.9410 -2.7020 -1.7240 C.3 1 UNK 0.1197 5 C2 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0537 6 C3 2.0950 -2.1610 -1.5330 C.ar 1 UNK 0.0163 7 C4 0.7270 -2.2270 -1.2680 C.ar 1 UNK 0.0193 8 C5 0.2430 -1.8840 -0.0060 C.ar 1 UNK 0.0892 9 C6 1.1280 -1.4740 0.9920 C.ar 1 UNK 0.0193 10 C7 2.4960 -1.4080 0.7270 C.ar 1 UNK 0.0163 11 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.1281 12 H 6.3090 -0.8540 -0.3410 H 1 UNK 0.1257 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 4 1 5 3 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 11 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04102_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1240 0.6240 O.2 1 UNK -0.2646 2 C 5.2310 -0.7480 -0.1500 C.2 1 UNK 0.3070 3 N 4.4000 -1.6830 -0.8110 N.am 1 UNK -0.2497 4 C1 4.9410 -2.7020 -1.7240 C.3 1 UNK 0.1205 5 C2 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0544 6 C3 2.0950 -2.1610 -1.5330 C.ar 1 UNK 0.0162 7 C4 0.7270 -2.2270 -1.2680 C.ar 1 UNK 0.0171 8 C5 0.2430 -1.8840 -0.0060 C.ar 1 UNK 0.0611 9 C6 1.1280 -1.4740 0.9920 C.ar 1 UNK 0.0171 10 C7 2.4960 -1.4080 0.7270 C.ar 1 UNK 0.0162 11 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.2653 12 H -1.9020 -1.1680 0.1360 H 1 UNK 0.1700 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 11 1 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF04103_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0960 1.0490 -0.1290 C.ar 1 UNK 0.0728 2 C1 0.2000 0.5390 -0.0690 C.ar 1 UNK 0.0083 3 C2 1.2940 1.3950 -0.1980 C.ar 1 UNK -0.0438 4 C3 1.0900 2.7620 -0.3870 C.ar 1 UNK -0.0082 5 C4 -0.2070 3.2730 -0.4470 C.ar 1 UNK 0.0007 6 C5 -1.3000 2.4160 -0.3180 C.ar 1 UNK 0.0166 7 O -4.0330 1.6350 -0.1890 O.2 1 UNK -0.2730 8 C6 -3.5580 0.5160 -0.0360 C.2 1 UNK 0.2461 9 N -2.2060 0.1800 0.0020 N.am 1 UNK -0.1792 10 C7 -4.4180 -0.7340 0.1460 C.3 1 UNK 0.0968 11 H 2.3170 0.9930 -0.1510 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 am 11 8 10 1 @MOLECULE FDBF04103_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0960 1.0490 -0.1290 C.ar 1 UNK 0.0734 2 C1 0.2000 0.5390 -0.0690 C.ar 1 UNK 0.0166 3 C2 1.2940 1.3950 -0.1980 C.ar 1 UNK 0.0013 4 C3 1.0900 2.7620 -0.3870 C.ar 1 UNK 0.0001 5 C4 -0.2070 3.2730 -0.4470 C.ar 1 UNK 0.0013 6 C5 -1.3000 2.4160 -0.3180 C.ar 1 UNK 0.0166 7 O -4.0330 1.6350 -0.1890 O.2 1 UNK -0.2733 8 C6 -3.5580 0.5160 -0.0360 C.2 1 UNK 0.2413 9 N -2.2060 0.1800 0.0020 N.am 1 UNK -0.1795 10 C7 -4.4180 -0.7340 0.1460 C.3 1 UNK 0.0612 11 H -5.5090 -0.6180 0.0700 H 1 UNK 0.0410 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 8 10 1 11 10 11 1 @MOLECULE FDBF04103_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3120 2.4670 -0.1700 O.2 1 UNK -0.2748 2 C -3.4260 1.9400 -0.2040 C.2 1 UNK 0.2266 3 N -3.6730 0.5600 0.1170 N.am 1 UNK -0.2839 4 C1 -4.5960 2.7900 -0.6460 C.3 1 UNK 0.0949 5 C2 -0.3750 -1.0990 0.1550 C.ar 1 UNK 0.0013 6 C3 -1.3910 -0.1910 -0.1460 C.ar 1 UNK 0.0147 7 C4 -2.6570 -0.3470 0.4190 C.ar 1 UNK 0.0503 8 C5 -2.9070 -1.4110 1.2860 C.ar 1 UNK 0.0147 9 C6 -1.8920 -2.3180 1.5880 C.ar 1 UNK 0.0013 10 C7 -0.6260 -2.1630 1.0220 C.ar 1 UNK 0.0001 11 H -4.7060 0.1880 0.0550 H 1 UNK 0.1549 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 11 1 5 3 7 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04103_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6700 1.0810 0.4120 C.ar 1 UNK -0.0450 2 C1 0.2390 1.0560 -0.9140 C.ar 1 UNK -0.0070 3 C2 -1.0860 0.7380 -1.2110 C.ar 1 UNK 0.0160 4 C3 -1.9800 0.4440 -0.1810 C.ar 1 UNK 0.0733 5 C4 -1.5480 0.4690 1.1450 C.ar 1 UNK 0.0160 6 C5 -0.2230 0.7870 1.4420 C.ar 1 UNK -0.0070 7 C6 -5.6410 -0.4810 -0.3290 C.3 1 UNK 0.0968 8 O -4.2580 -0.2760 1.6360 O.2 1 UNK -0.2730 9 C7 -4.3420 -0.1970 0.4150 C.2 1 UNK 0.2461 10 N -3.3250 0.1200 -0.4810 N.am 1 UNK -0.1792 11 H 1.7120 1.3290 0.6620 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 11 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 9 1 10 8 9 2 11 9 10 am @MOLECULE FDBF04103_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2520 1.4360 0.2230 O.2 1 UNK -0.2733 2 C -2.1710 0.2430 -0.0470 C.2 1 UNK 0.2413 3 N -3.2170 -0.6670 -0.1720 N.am 1 UNK -0.1795 4 C1 -4.6030 -0.4120 -0.0400 C.ar 1 UNK 0.0734 5 C2 -5.5210 -1.4510 -0.1940 C.ar 1 UNK 0.0166 6 C3 -6.8860 -1.2000 -0.0630 C.ar 1 UNK 0.0013 7 C4 -7.3350 0.0890 0.2210 C.ar 1 UNK 0.0001 8 C5 -6.4170 1.1290 0.3740 C.ar 1 UNK 0.0013 9 C6 -5.0510 0.8780 0.2440 C.ar 1 UNK 0.0166 10 C7 -0.8310 -0.4490 -0.2650 C.3 1 UNK 0.0612 11 H 0.0360 0.2220 -0.1780 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 10 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF04103_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1240 0.6240 O.2 1 UNK -0.2745 2 C 5.2310 -0.7480 -0.1500 C.2 1 UNK 0.2299 3 N 4.4000 -1.6830 -0.8110 N.am 1 UNK -0.2569 4 C1 4.9410 -2.7020 -1.7240 C.3 1 UNK 0.1200 5 C2 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0538 6 C3 2.0950 -2.1610 -1.5330 C.ar 1 UNK 0.0143 7 C4 0.7270 -2.2270 -1.2680 C.ar 1 UNK -0.0071 8 C5 0.2430 -1.8840 -0.0060 C.ar 1 UNK -0.0450 9 C6 1.1280 -1.4740 0.9920 C.ar 1 UNK -0.0071 10 C7 2.4960 -1.4080 0.7270 C.ar 1 UNK 0.0143 11 C8 6.7240 -0.8950 -0.4140 C.3 1 UNK 0.0952 12 H -0.8350 -1.9360 0.2030 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 12 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04103_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1240 0.6240 O.2 1 UNK -0.2749 2 C 5.2310 -0.7480 -0.1500 C.2 1 UNK 0.2251 3 N 4.4000 -1.6830 -0.8110 N.am 1 UNK -0.2571 4 C1 4.9410 -2.7020 -1.7240 C.3 1 UNK 0.1200 5 C2 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0539 6 C3 2.0950 -2.1610 -1.5330 C.ar 1 UNK 0.0149 7 C4 0.7270 -2.2270 -1.2680 C.ar 1 UNK 0.0013 8 C5 0.2430 -1.8840 -0.0060 C.ar 1 UNK 0.0001 9 C6 1.1280 -1.4740 0.9920 C.ar 1 UNK 0.0013 10 C7 2.4960 -1.4080 0.7270 C.ar 1 UNK 0.0149 11 C8 6.7240 -0.8950 -0.4140 C.3 1 UNK 0.0597 12 H 7.2710 -0.1090 0.1280 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF04104_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1240 0.6240 O.2 1 UNK -0.2749 2 C 5.2310 -0.7480 -0.1500 C.2 1 UNK 0.2251 3 N 4.4000 -1.6830 -0.8110 N.am 1 UNK -0.2571 4 C1 4.9410 -2.7020 -1.7240 C.3 1 UNK 0.1200 5 C2 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0539 6 C3 2.0950 -2.1610 -1.5330 C.ar 1 UNK 0.0163 7 C4 0.7270 -2.2270 -1.2680 C.ar 1 UNK 0.0193 8 C5 0.2430 -1.8840 -0.0060 C.ar 1 UNK 0.0892 9 C6 1.1280 -1.4740 0.9920 C.ar 1 UNK 0.0193 10 C7 2.4960 -1.4080 0.7270 C.ar 1 UNK 0.0163 11 C8 6.7240 -0.8950 -0.4140 C.3 1 UNK 0.0597 12 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.1281 13 H 7.2710 -0.1090 0.1280 H 1 UNK 0.0410 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 12 1 11 8 9 ar 12 9 10 ar 13 11 13 1 @MOLECULE FDBF04104_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1240 0.6240 O.2 1 UNK -0.2745 2 C 5.2310 -0.7480 -0.1500 C.2 1 UNK 0.2299 3 N 4.4000 -1.6830 -0.8110 N.am 1 UNK -0.2569 4 C1 4.9410 -2.7020 -1.7240 C.3 1 UNK 0.1200 5 C2 2.9790 -1.7520 -0.5360 C.ar 1 UNK 0.0540 6 C3 2.0950 -2.1610 -1.5330 C.ar 1 UNK 0.0162 7 C4 0.7270 -2.2270 -1.2680 C.ar 1 UNK 0.0171 8 C5 0.2430 -1.8840 -0.0060 C.ar 1 UNK 0.0611 9 C6 1.1280 -1.4740 0.9920 C.ar 1 UNK 0.0171 10 C7 2.4960 -1.4080 0.7270 C.ar 1 UNK 0.0162 11 C8 6.7240 -0.8950 -0.4140 C.3 1 UNK 0.0952 12 N1 -1.1400 -1.9510 0.2620 N.pl3 1 UNK -0.2653 13 H -1.9020 -1.1680 0.1360 H 1 UNK 0.1700 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 12 1 11 8 9 ar 12 9 10 ar 13 12 13 1 @MOLECULE FDBF04105_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2680 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2684 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.1755 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0738 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0192 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0483 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK -0.0482 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK 0.0014 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK 0.0001 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK 0.0013 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK 0.0166 12 H -1.3140 -1.7720 0.2330 H 1 UNK 0.0625 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 1 9 6 7 2 10 7 12 1 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF04105_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3420 -3.4650 1.1540 O.2 1 UNK -0.2680 2 C -3.9530 -2.4410 0.9080 C.2 1 UNK 0.2690 3 N -5.3190 -2.1760 1.0440 N.am 1 UNK -0.1755 4 C1 -5.6240 -0.8680 0.6530 C.ar 1 UNK 0.0732 5 C2 -4.4710 -0.1980 0.2360 C.ar 1 UNK 0.0197 6 C3 -3.3810 -1.1570 0.3800 C.2 1 UNK 0.0566 7 C4 -2.0760 -0.9900 0.1080 C.2 1 UNK 0.0048 8 C5 -4.5330 1.1130 -0.1960 C.ar 1 UNK 0.0008 9 C6 -5.7840 1.7410 -0.2020 C.ar 1 UNK -0.0082 10 C7 -6.9400 1.0570 0.2200 C.ar 1 UNK -0.0438 11 C8 -6.8680 -0.2680 0.6560 C.ar 1 UNK 0.0083 12 H -7.9110 1.5730 0.2050 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 4 1 5 4 5 ar 6 4 11 ar 7 5 8 ar 8 5 6 1 9 6 7 2 10 8 9 ar 11 9 10 ar 12 10 12 1 13 10 11 ar @MOLECULE FDBF04106_H_10 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8650 -0.2340 0.4470 C.ar 1 UNK -0.0208 2 C1 -4.5110 0.9830 0.5830 C.ar 1 UNK -0.0048 3 C2 -5.8700 1.0720 0.2810 C.ar 1 UNK -0.0087 4 C3 -6.5640 -0.0580 -0.1510 C.ar 1 UNK -0.0451 5 C4 -5.8980 -1.2770 -0.2820 C.ar 1 UNK -0.0087 6 C5 -4.5390 -1.3660 0.0190 C.ar 1 UNK -0.0048 7 C6 -2.3930 -0.3300 0.7730 C.3 1 UNK 0.0439 8 C7 -1.4100 -0.0600 -0.3970 C.3 1 UNK 0.0811 9 C8 -1.6040 -1.0440 -1.5590 C.3 1 UNK 0.0194 10 C9 -1.5020 1.3810 -0.9150 C.3 1 UNK 0.0194 11 N -0.0580 -0.2510 0.1060 N.3 1 UNK -0.1340 12 H -7.6360 0.0120 -0.3880 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 11 8 10 1 12 8 11 1 @MOLECULE FDBF04106_H_11 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8650 -0.2340 0.4470 C.ar 1 UNK -0.0208 2 C1 -4.5110 0.9830 0.5830 C.ar 1 UNK -0.0042 3 C2 -5.8700 1.0720 0.2810 C.ar 1 UNK -0.0003 4 C3 -6.5640 -0.0580 -0.1510 C.ar 1 UNK -0.0000 5 C4 -5.8980 -1.2770 -0.2820 C.ar 1 UNK -0.0003 6 C5 -4.5390 -1.3660 0.0190 C.ar 1 UNK -0.0042 7 C6 -2.3930 -0.3300 0.7730 C.3 1 UNK 0.0421 8 C7 -1.4100 -0.0600 -0.3970 C.3 1 UNK 0.0595 9 C8 -1.6040 -1.0440 -1.5590 C.3 1 UNK 0.0175 10 C9 -1.5020 1.3810 -0.9150 C.3 1 UNK 0.0175 11 N -0.0580 -0.2510 0.1060 N.3 1 UNK -0.2478 12 H 0.1470 0.4310 0.9440 H 1 UNK 0.1413 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 1 10 8 10 1 11 8 11 1 12 11 12 1 @MOLECULE FDBF04106_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0770 0.2390 0.2720 C.3 1 UNK 0.0729 2 C1 0.1160 1.6720 0.8050 C.3 1 UNK 0.0188 3 N -1.3130 -0.0940 -0.0520 N.3 1 UNK -0.2465 4 C2 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0208 5 C3 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0042 6 C4 4.6210 -0.4370 -0.1030 C.ar 1 UNK -0.0003 7 C5 5.1240 0.8510 -0.2880 C.ar 1 UNK -0.0000 8 C6 4.2740 1.8790 -0.6970 C.ar 1 UNK -0.0003 9 C7 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0042 10 C8 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0434 11 H -1.4490 -1.1850 -0.1030 H 1 UNK 0.1413 @BOND 1 1 10 1 2 1 3 1 3 1 2 1 4 3 11 1 5 4 10 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF04106_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0770 0.2390 0.2720 C.3 1 UNK 0.0962 2 C1 0.1160 1.6720 0.8050 C.3 1 UNK 0.0209 3 N -1.3130 -0.0940 -0.0520 N.3 1 UNK -0.1326 4 C2 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0213 5 C3 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0126 6 C4 4.6210 -0.4370 -0.1030 C.ar 1 UNK -0.0454 7 C5 5.1240 0.8510 -0.2880 C.ar 1 UNK -0.0083 8 C6 4.2740 1.8790 -0.6970 C.ar 1 UNK -0.0009 9 C7 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0043 10 C8 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0453 11 H 5.2780 -1.2580 0.2190 H 1 UNK 0.0630 @BOND 1 1 10 1 2 1 3 1 3 1 2 1 4 4 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 11 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF04106_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8780 0.5940 -0.5140 C.ar 1 UNK -0.0208 2 C1 2.0460 -0.2830 -1.1910 C.ar 1 UNK -0.0048 3 C2 2.0250 -1.6280 -0.8210 C.ar 1 UNK -0.0087 4 C3 2.8360 -2.0770 0.2210 C.ar 1 UNK -0.0451 5 C4 3.6690 -1.1820 0.8930 C.ar 1 UNK -0.0087 6 C5 3.6900 0.1630 0.5230 C.ar 1 UNK -0.0048 7 N 0.5280 2.3870 -0.3860 N.3 1 UNK -0.1326 8 C6 1.8770 2.9140 -0.1590 C.3 1 UNK 0.0962 9 C7 1.9030 4.3770 -0.6040 C.3 1 UNK 0.0209 10 C8 2.9020 2.0500 -0.9160 C.3 1 UNK 0.0453 11 H 2.8200 -3.1370 0.5140 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 10 1 11 8 9 1 @MOLECULE FDBF04106_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8780 0.5940 -0.5140 C.ar 1 UNK -0.0208 2 C1 2.0460 -0.2830 -1.1910 C.ar 1 UNK -0.0042 3 C2 2.0250 -1.6280 -0.8210 C.ar 1 UNK -0.0003 4 C3 2.8360 -2.0770 0.2210 C.ar 1 UNK -0.0000 5 C4 3.6690 -1.1820 0.8930 C.ar 1 UNK -0.0003 6 C5 3.6900 0.1630 0.5230 C.ar 1 UNK -0.0042 7 N 0.5280 2.3870 -0.3860 N.3 1 UNK -0.2465 8 C6 1.8770 2.9140 -0.1590 C.3 1 UNK 0.0729 9 C7 1.9030 4.3770 -0.6040 C.3 1 UNK 0.0188 10 C8 2.9020 2.0500 -0.9160 C.3 1 UNK 0.0434 11 H -0.2120 2.9540 0.1970 H 1 UNK 0.1413 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 11 1 10 8 10 1 11 8 9 1 @MOLECULE FDBF04106_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4710 0.1020 -0.1300 C.3 1 UNK 0.0729 2 C1 2.0140 -1.2200 -0.7460 C.3 1 UNK 0.0188 3 C2 1.5070 0.6120 0.9570 C.3 1 UNK 0.0434 4 N 3.8030 -0.0960 0.4510 N.3 1 UNK -0.2465 5 C3 0.1130 0.8870 0.4480 C.ar 1 UNK -0.0208 6 C4 -0.8310 -0.1280 0.4710 C.ar 1 UNK -0.0042 7 C5 -2.1200 0.1270 0.0020 C.ar 1 UNK -0.0003 8 C6 -2.4470 1.3930 -0.4850 C.ar 1 UNK -0.0000 9 C7 -1.4860 2.4040 -0.5020 C.ar 1 UNK -0.0003 10 C8 -0.1980 2.1490 -0.0330 C.ar 1 UNK -0.0042 11 H 4.5180 -0.4150 -0.3210 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 3 5 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04106_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4710 0.1020 -0.1300 C.3 1 UNK 0.0962 2 C1 2.0140 -1.2200 -0.7460 C.3 1 UNK 0.0209 3 C2 1.5070 0.6120 0.9570 C.3 1 UNK 0.0453 4 N 3.8030 -0.0960 0.4510 N.3 1 UNK -0.1326 5 C3 0.1130 0.8870 0.4480 C.ar 1 UNK -0.0213 6 C4 -0.8310 -0.1280 0.4710 C.ar 1 UNK -0.0126 7 C5 -2.1200 0.1270 0.0020 C.ar 1 UNK -0.0454 8 C6 -2.4470 1.3930 -0.4850 C.ar 1 UNK -0.0083 9 C7 -1.4860 2.4040 -0.5020 C.ar 1 UNK -0.0009 10 C8 -0.1980 2.1490 -0.0330 C.ar 1 UNK -0.0043 11 H -2.8780 -0.6700 0.0160 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 3 5 1 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 11 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04106_H_7 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9960 4.2420 0.1990 C.3 1 UNK 0.0729 2 C1 7.3410 3.0660 -0.7350 C.3 1 UNK 0.0188 3 N 5.7250 3.9960 0.9010 N.3 1 UNK -0.2465 4 C2 8.2100 6.3690 -0.3390 C.ar 1 UNK -0.0208 5 C3 8.1180 7.6140 0.2880 C.ar 1 UNK -0.0042 6 C4 9.2730 8.3620 0.5300 C.ar 1 UNK -0.0003 7 C5 10.5210 7.8610 0.1510 C.ar 1 UNK -0.0000 8 C6 10.6130 6.6160 -0.4770 C.ar 1 UNK -0.0003 9 C7 9.4580 5.8700 -0.7230 C.ar 1 UNK -0.0042 10 C8 6.9450 5.5590 -0.6010 C.3 1 UNK 0.0434 11 H 4.8680 3.9660 0.2120 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 10 1 3 1 3 1 4 3 11 1 5 4 9 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF04106_H_8 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.0729 2 N 7.6230 -3.7890 -0.9360 N.3 1 UNK -0.2465 3 C1 9.0870 -5.7600 -1.1840 C.3 1 UNK 0.0188 4 C2 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0434 5 C3 11.2850 -4.2510 0.1560 C.ar 1 UNK -0.0208 6 C4 11.9470 -4.4330 -1.0610 C.ar 1 UNK -0.0042 7 C5 13.2590 -4.9130 -1.0770 C.ar 1 UNK -0.0003 8 C6 13.9300 -5.1860 0.1200 C.ar 1 UNK -0.0000 9 C7 13.2770 -4.9730 1.3360 C.ar 1 UNK -0.0003 10 C8 11.9590 -4.5140 1.3540 C.ar 1 UNK -0.0042 11 H 7.5450 -2.7170 -0.7050 H 1 UNK 0.1413 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 2 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04106_H_9 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.0270 -4.2260 -1.0360 C.3 1 UNK 0.0920 2 N 7.6230 -3.7890 -0.9360 N.3 1 UNK -0.1329 3 C1 9.0870 -5.7600 -1.1840 C.3 1 UNK -0.0069 4 C2 9.8360 -3.7730 0.2020 C.3 1 UNK 0.0450 5 C3 11.2850 -4.2510 0.1560 C.ar 1 UNK -0.0207 6 C4 11.9470 -4.4330 -1.0610 C.ar 1 UNK -0.0042 7 C5 13.2590 -4.9130 -1.0770 C.ar 1 UNK -0.0003 8 C6 13.9300 -5.1860 0.1200 C.ar 1 UNK -0.0000 9 C7 13.2770 -4.9730 1.3360 C.ar 1 UNK -0.0003 10 C8 11.9590 -4.5140 1.3540 C.ar 1 UNK -0.0042 11 H 8.6740 -6.2420 -0.2850 H 1 UNK 0.0327 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 3 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04107_H_10 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8650 -0.2340 0.4470 C.ar 1 UNK -0.0209 2 C1 -4.5110 0.9830 0.5830 C.ar 1 UNK -0.0048 3 C2 -5.8700 1.0720 0.2810 C.ar 1 UNK -0.0087 4 C3 -6.5640 -0.0580 -0.1510 C.ar 1 UNK -0.0451 5 C4 -5.8980 -1.2770 -0.2820 C.ar 1 UNK -0.0087 6 C5 -4.5390 -1.3660 0.0190 C.ar 1 UNK -0.0048 7 C6 0.2140 0.6550 1.2190 C.3 1 UNK 0.1074 8 C7 -2.3930 -0.3300 0.7730 C.3 1 UNK 0.0424 9 C8 -1.4100 -0.0600 -0.3970 C.3 1 UNK 0.0636 10 C9 -1.6040 -1.0440 -1.5590 C.3 1 UNK 0.0178 11 C10 -1.5020 1.3810 -0.9150 C.3 1 UNK 0.0178 12 N -0.0580 -0.2510 0.1060 N.3 1 UNK -0.2189 13 H -7.6360 0.0120 -0.3880 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 7 12 1 10 8 9 1 11 9 10 1 12 9 11 1 13 9 12 1 @MOLECULE FDBF04107_H_11 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8650 -0.2340 0.4470 C.ar 1 UNK -0.0208 2 C1 -4.5110 0.9830 0.5830 C.ar 1 UNK -0.0042 3 C2 -5.8700 1.0720 0.2810 C.ar 1 UNK -0.0003 4 C3 -6.5640 -0.0580 -0.1510 C.ar 1 UNK -0.0000 5 C4 -5.8980 -1.2770 -0.2820 C.ar 1 UNK -0.0003 6 C5 -4.5390 -1.3660 0.0190 C.ar 1 UNK -0.0042 7 C6 0.2140 0.6550 1.2190 C.3 1 UNK 0.0629 8 C7 -2.3930 -0.3300 0.7730 C.3 1 UNK 0.0424 9 C8 -1.4100 -0.0600 -0.3970 C.3 1 UNK 0.0632 10 C9 -1.6040 -1.0440 -1.5590 C.3 1 UNK 0.0178 11 C10 -1.5020 1.3810 -0.9150 C.3 1 UNK 0.0178 12 N -0.0580 -0.2510 0.1060 N.3 1 UNK -0.2250 13 H 1.2370 0.5270 1.6030 H 1 UNK 0.0510 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 1 9 7 13 1 10 8 9 1 11 9 10 1 12 9 11 1 13 9 12 1 @MOLECULE FDBF04107_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4920 -1.5350 -0.1190 C.3 1 UNK 0.0629 2 C1 0.0770 0.2390 0.2720 C.3 1 UNK 0.0768 3 C2 0.1160 1.6720 0.8050 C.3 1 UNK 0.0192 4 N -1.3130 -0.0940 -0.0520 N.3 1 UNK -0.2237 5 C3 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0208 6 C4 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0042 7 C5 4.6210 -0.4370 -0.1030 C.ar 1 UNK -0.0003 8 C6 5.1240 0.8510 -0.2880 C.ar 1 UNK -0.0000 9 C7 4.2740 1.8790 -0.6970 C.ar 1 UNK -0.0003 10 C8 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0042 11 C9 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0437 12 H -2.5350 -1.7860 -0.3600 H 1 UNK 0.0510 @BOND 1 1 12 1 2 1 4 1 3 2 11 1 4 2 4 1 5 2 3 1 6 5 11 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04107_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4920 -1.5350 -0.1190 C.3 1 UNK 0.1074 2 C1 0.0770 0.2390 0.2720 C.3 1 UNK 0.0772 3 C2 0.1160 1.6720 0.8050 C.3 1 UNK 0.0192 4 N -1.3130 -0.0940 -0.0520 N.3 1 UNK -0.2176 5 C3 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0214 6 C4 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0126 7 C5 4.6210 -0.4370 -0.1030 C.ar 1 UNK -0.0454 8 C6 5.1240 0.8510 -0.2880 C.ar 1 UNK -0.0083 9 C7 4.2740 1.8790 -0.6970 C.ar 1 UNK -0.0009 10 C8 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0043 11 C9 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0437 12 H 5.2780 -1.2580 0.2190 H 1 UNK 0.0630 @BOND 1 1 4 1 2 2 11 1 3 2 4 1 4 2 3 1 5 5 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 12 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04107_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0820 -0.0500 0.4440 C.ar 1 UNK -0.0208 2 C1 3.4710 -1.3750 0.3280 C.ar 1 UNK -0.0042 3 C2 4.7740 -1.6730 -0.0700 C.ar 1 UNK -0.0003 4 C3 5.6710 -0.6420 -0.3470 C.ar 1 UNK -0.0000 5 C4 5.2660 0.6870 -0.2260 C.ar 1 UNK -0.0003 6 C5 3.9620 0.9850 0.1720 C.ar 1 UNK -0.0042 7 C6 1.6710 0.2720 0.8740 C.3 1 UNK 0.0420 8 N -0.6840 0.1940 0.1890 N.3 1 UNK -0.2971 9 C7 -1.0420 1.2350 1.1500 C.3 1 UNK 0.0859 10 C8 0.6830 0.4000 -0.2990 C.3 1 UNK 0.0585 11 C9 0.7510 1.7690 -0.9760 C.3 1 UNK 0.0174 12 H -1.3930 0.1840 -0.6530 H 1 UNK 0.1233 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 8 12 1 10 8 10 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF04107_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0820 -0.0500 0.4440 C.ar 1 UNK -0.0208 2 C1 3.4710 -1.3750 0.3280 C.ar 1 UNK -0.0042 3 C2 4.7740 -1.6730 -0.0700 C.ar 1 UNK -0.0003 4 C3 5.6710 -0.6420 -0.3470 C.ar 1 UNK -0.0000 5 C4 5.2660 0.6870 -0.2260 C.ar 1 UNK -0.0003 6 C5 3.9620 0.9850 0.1720 C.ar 1 UNK -0.0042 7 C6 -1.6250 0.1800 -0.9290 C.3 1 UNK 0.0459 8 C7 1.6710 0.2720 0.8740 C.3 1 UNK 0.0423 9 N -0.6840 0.1940 0.1890 N.3 1 UNK -0.2764 10 C8 -1.0420 1.2350 1.1500 C.3 1 UNK 0.0894 11 C9 0.6830 0.4000 -0.2990 C.3 1 UNK 0.0616 12 C10 0.7510 1.7690 -0.9760 C.3 1 UNK 0.0177 13 H -2.6550 -0.0140 -0.5950 H 1 UNK 0.0495 @BOND 1 1 6 ar 2 1 2 ar 3 1 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 13 1 9 7 9 1 10 8 11 1 11 9 11 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF04107_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8780 0.5940 -0.5140 C.ar 1 UNK -0.0208 2 C1 2.0460 -0.2830 -1.1910 C.ar 1 UNK -0.0048 3 C2 2.0250 -1.6280 -0.8210 C.ar 1 UNK -0.0087 4 C3 2.8360 -2.0770 0.2210 C.ar 1 UNK -0.0451 5 C4 3.6690 -1.1820 0.8930 C.ar 1 UNK -0.0087 6 C5 3.6900 0.1630 0.5230 C.ar 1 UNK -0.0048 7 N 0.5280 2.3870 -0.3860 N.3 1 UNK -0.2176 8 C6 1.8770 2.9140 -0.1590 C.3 1 UNK 0.0772 9 C7 1.9030 4.3770 -0.6040 C.3 1 UNK 0.0192 10 C8 2.9020 2.0500 -0.9160 C.3 1 UNK 0.0437 11 C9 -0.4500 3.1360 0.3840 C.3 1 UNK 0.1074 12 H 2.8200 -3.1370 0.5140 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 10 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 11 1 11 8 10 1 12 8 9 1 @MOLECULE FDBF04107_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1370 -0.3690 -0.4730 C.3 1 UNK 0.0420 2 N -2.0360 -0.0370 0.6200 N.3 1 UNK -0.2971 3 C1 -2.7940 0.7070 1.6230 C.3 1 UNK 0.0859 4 C2 -0.6660 0.4760 0.5320 C.3 1 UNK 0.0585 5 C3 -0.7290 1.9520 0.1380 C.3 1 UNK 0.0174 6 C4 1.6310 -0.2880 -0.2740 C.ar 1 UNK -0.0208 7 C5 2.3520 0.6920 -0.9380 C.ar 1 UNK -0.0042 8 C6 3.7330 0.7680 -0.7540 C.ar 1 UNK -0.0003 9 C7 4.3740 -0.1370 0.0920 C.ar 1 UNK -0.0000 10 C8 3.6360 -1.1180 0.7530 C.ar 1 UNK -0.0003 11 C9 2.2550 -1.1940 0.5690 C.ar 1 UNK -0.0042 12 H -2.5300 0.0230 -0.3610 H 1 UNK 0.1233 @BOND 1 1 6 1 2 1 4 1 3 2 12 1 4 2 4 1 5 2 3 1 6 4 5 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04107_H_7 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1370 -0.3690 -0.4730 C.3 1 UNK 0.0423 2 N -2.0360 -0.0370 0.6200 N.3 1 UNK -0.2764 3 C1 -2.7940 0.7070 1.6230 C.3 1 UNK 0.0894 4 C2 -0.6660 0.4760 0.5320 C.3 1 UNK 0.0616 5 C3 -0.7290 1.9520 0.1380 C.3 1 UNK 0.0177 6 C4 -2.6930 0.0430 -0.6840 C.3 1 UNK 0.0459 7 C5 1.6310 -0.2880 -0.2740 C.ar 1 UNK -0.0208 8 C6 2.3520 0.6920 -0.9380 C.ar 1 UNK -0.0042 9 C7 3.7330 0.7680 -0.7540 C.ar 1 UNK -0.0003 10 C8 4.3740 -0.1370 0.0920 C.ar 1 UNK -0.0000 11 C9 3.6360 -1.1180 0.7530 C.ar 1 UNK -0.0003 12 C10 2.2550 -1.1940 0.5690 C.ar 1 UNK -0.0042 13 H -3.7080 -0.3780 -0.6390 H 1 UNK 0.0495 @BOND 1 1 7 1 2 1 4 1 3 2 6 1 4 2 4 1 5 2 3 1 6 4 5 1 7 6 13 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF04107_H_8 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9960 4.2420 0.1990 C.3 1 UNK 0.0768 2 C1 7.3410 3.0660 -0.7350 C.3 1 UNK 0.0192 3 N 5.7250 3.9960 0.9010 N.3 1 UNK -0.2237 4 C2 4.5780 3.9560 -0.0200 C.3 1 UNK 0.0629 5 C3 8.2100 6.3690 -0.3390 C.ar 1 UNK -0.0208 6 C4 8.1180 7.6140 0.2880 C.ar 1 UNK -0.0042 7 C5 9.2730 8.3620 0.5300 C.ar 1 UNK -0.0003 8 C6 10.5210 7.8610 0.1510 C.ar 1 UNK -0.0000 9 C7 10.6130 6.6160 -0.4770 C.ar 1 UNK -0.0003 10 C8 9.4580 5.8700 -0.7230 C.ar 1 UNK -0.0042 11 C9 6.9450 5.5590 -0.6010 C.3 1 UNK 0.0437 12 H 3.6760 3.6810 0.5460 H 1 UNK 0.0510 @BOND 1 1 2 1 2 1 11 1 3 1 3 1 4 3 4 1 5 4 12 1 6 5 10 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04107_H_9 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.8590 -10.2200 0.1580 C.3 1 UNK 0.0768 2 C1 12.9690 -11.6330 -0.4460 C.3 1 UNK 0.0192 3 N 12.9940 -9.2290 -0.8830 N.3 1 UNK -0.2237 4 C2 11.9820 -8.4560 -0.9450 C.3 1 UNK 0.0629 5 C3 13.9330 -10.0180 1.2460 C.3 1 UNK 0.0437 6 C4 15.3220 -9.9550 0.6190 C.ar 1 UNK -0.0208 7 C5 16.0730 -11.1240 0.4650 C.ar 1 UNK -0.0042 8 C6 17.3410 -11.0660 -0.1170 C.ar 1 UNK -0.0003 9 C7 17.8600 -9.8400 -0.5420 C.ar 1 UNK -0.0000 10 C8 17.1110 -8.6710 -0.3820 C.ar 1 UNK -0.0003 11 C9 15.8430 -8.7280 0.2010 C.ar 1 UNK -0.0042 12 H 11.0800 -8.4760 -0.3150 H 1 UNK 0.0510 @BOND 1 1 3 1 2 1 2 1 3 1 5 1 4 3 4 1 5 4 12 1 6 5 6 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04108_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4400 1.1280 -0.0740 O.3 1 UNK -0.4714 2 C 6.8630 2.4730 -0.2880 C.3 1 UNK 0.2525 3 C1 0.0770 0.2390 0.2720 C.3 1 UNK 0.0729 4 C2 0.1160 1.6720 0.8050 C.3 1 UNK 0.0188 5 N -1.3130 -0.0940 -0.0520 N.3 1 UNK -0.2465 6 C3 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0206 7 C4 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0011 8 C5 4.6210 -0.4370 -0.1030 C.ar 1 UNK 0.0366 9 C6 5.1240 0.8510 -0.2880 C.ar 1 UNK 0.1387 10 C7 4.2740 1.8790 -0.6970 C.ar 1 UNK 0.0366 11 C8 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0011 12 C9 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0434 13 H -1.4490 -1.1850 -0.1030 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 9 1 3 3 12 1 4 3 5 1 5 3 4 1 6 5 13 1 7 6 12 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF04108_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.4400 1.1280 -0.0740 O.3 1 UNK -0.4720 2 C 6.8630 2.4730 -0.2880 C.3 1 UNK 0.2524 3 C1 0.0770 0.2390 0.2720 C.3 1 UNK 0.0962 4 C2 0.1160 1.6720 0.8050 C.3 1 UNK 0.0209 5 N -1.3130 -0.0940 -0.0520 N.3 1 UNK -0.1326 6 C3 2.4200 0.3320 -0.7360 C.ar 1 UNK -0.0211 7 C4 3.2690 -0.6960 -0.3270 C.ar 1 UNK -0.0096 8 C5 4.6210 -0.4370 -0.1030 C.ar 1 UNK -0.0113 9 C6 5.1240 0.8510 -0.2880 C.ar 1 UNK 0.1309 10 C7 4.2740 1.8790 -0.6970 C.ar 1 UNK 0.0359 11 C8 2.9220 1.6200 -0.9210 C.ar 1 UNK -0.0011 12 C9 0.9560 0.0510 -0.9780 C.3 1 UNK 0.0453 13 H 5.2780 -1.2580 0.2190 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 9 1 3 3 12 1 4 3 5 1 5 3 4 1 6 6 12 1 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 13 1 12 9 10 ar 13 10 11 ar @MOLECULE FDBF04108_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8780 0.5940 -0.5140 C.ar 1 UNK -0.0206 2 C1 2.0460 -0.2830 -1.1910 C.ar 1 UNK -0.0011 3 C2 2.0250 -1.6280 -0.8210 C.ar 1 UNK 0.0366 4 C3 2.8360 -2.0770 0.2210 C.ar 1 UNK 0.1387 5 C4 3.6690 -1.1820 0.8930 C.ar 1 UNK 0.0366 6 C5 3.6900 0.1630 0.5230 C.ar 1 UNK -0.0011 7 O 2.8160 -3.3890 0.5830 O.3 1 UNK -0.4714 8 C6 1.9420 -4.2500 -0.1450 C.3 1 UNK 0.2525 9 N 0.5280 2.3870 -0.3860 N.3 1 UNK -0.2465 10 C7 1.8770 2.9140 -0.1590 C.3 1 UNK 0.0729 11 C8 1.9030 4.3770 -0.6040 C.3 1 UNK 0.0188 12 C9 2.9020 2.0500 -0.9160 C.3 1 UNK 0.0434 13 H -0.2120 2.9540 0.1970 H 1 UNK 0.1413 @BOND 1 1 2 ar 2 1 12 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 9 10 1 11 9 13 1 12 10 12 1 13 10 11 1 @MOLECULE FDBF04108_H_4 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8650 -0.2340 0.4470 C.ar 1 UNK -0.0206 2 C1 -4.5110 0.9830 0.5830 C.ar 1 UNK -0.0011 3 C2 -5.8700 1.0720 0.2810 C.ar 1 UNK 0.0366 4 C3 -6.5640 -0.0580 -0.1510 C.ar 1 UNK 0.1387 5 C4 -5.8980 -1.2770 -0.2820 C.ar 1 UNK 0.0366 6 C5 -4.5390 -1.3660 0.0190 C.ar 1 UNK -0.0011 7 C6 -2.3930 -0.3300 0.7730 C.3 1 UNK 0.0421 8 C7 -1.4100 -0.0600 -0.3970 C.3 1 UNK 0.0595 9 C8 -1.6040 -1.0440 -1.5590 C.3 1 UNK 0.0175 10 C9 -1.5020 1.3810 -0.9150 C.3 1 UNK 0.0175 11 N -0.0580 -0.2510 0.1060 N.3 1 UNK -0.2478 12 O -7.8900 0.0290 -0.4450 O.3 1 UNK -0.4714 13 C10 -8.5380 -1.1650 -0.8810 C.3 1 UNK 0.2525 14 H 0.1470 0.4310 0.9440 H 1 UNK 0.1413 @BOND 1 1 6 ar 2 1 2 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 12 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 8 9 1 11 8 10 1 12 8 11 1 13 11 14 1 14 12 13 1 @MOLECULE FDBF04109_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5240 -1.4390 0.9670 O.3 1 UNK -0.4648 2 C 3.6180 -0.2200 0.3570 C.ar 1 UNK 0.1468 3 C1 2.6790 0.7480 0.7120 C.ar 1 UNK -0.0064 4 C2 2.6960 1.9960 0.0880 C.ar 1 UNK 0.0368 5 C3 3.6420 2.2700 -0.9000 C.ar 1 UNK 0.1966 6 O1 3.6520 3.4870 -1.5120 O.3 1 UNK -0.2865 7 C4 4.5720 1.2980 -1.2690 C.ar 1 UNK 0.0616 8 C5 4.5590 0.0540 -0.6340 C.ar 1 UNK 0.1099 9 N 5.4660 -0.9350 -1.0260 N.am 1 UNK -0.1729 10 C6 5.5400 -2.1440 -0.3730 C.2 1 UNK 0.2902 11 O2 6.2720 -3.0680 -0.7220 O.2 1 UNK -0.2689 12 C7 4.7030 -2.2170 0.8930 C.3 1 UNK 0.2915 13 H 1.9190 0.5470 1.4820 H 1 UNK 0.0662 @BOND 1 1 2 1 2 1 12 1 3 2 8 ar 4 2 3 ar 5 3 4 ar 6 3 13 1 7 4 5 ar 8 5 6 1 9 5 7 ar 10 7 8 ar 11 8 9 1 12 9 10 am 13 10 11 2 14 10 12 1 @MOLECULE FDBF04111_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4720 2 C -4.5510 0.1390 3.2130 C.3 1 UNK 0.2524 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0308 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0307 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0262 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0228 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK 0.0317 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1306 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0113 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0099 11 H -5.6410 -0.4120 -0.6710 H 1 UNK 0.0660 @BOND 1 1 8 1 2 1 2 1 3 3 4 1 4 3 6 1 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 11 1 @MOLECULE FDBF04111_H_2 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4714 2 C -4.5510 0.1390 3.2130 C.3 1 UNK 0.2525 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0042 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0261 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0262 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0271 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK 0.0320 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1384 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.0366 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0015 11 H -0.2730 -2.4210 0.5290 H 1 UNK 0.0364 @BOND 1 1 8 1 2 1 2 1 3 3 4 1 4 3 6 1 5 3 11 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04111_H_3 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.8920 -0.3650 -0.7370 O.3 1 UNK -0.4714 2 C -6.2490 -0.5650 -2.1030 C.3 1 UNK 0.2525 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0041 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0262 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0234 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0299 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0018 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.0365 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.1384 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK 0.0323 11 H -0.2730 -2.4210 0.5290 H 1 UNK 0.0364 @BOND 1 1 2 1 2 1 9 1 3 3 4 1 4 3 6 1 5 3 11 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04116_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4684 2 C -4.5510 0.1390 3.2130 C.3 1 UNK 0.2526 3 O1 -5.8920 -0.3650 -0.7370 O.3 1 UNK -0.4684 4 C1 -6.2490 -0.5650 -2.1030 C.3 1 UNK 0.2526 5 C2 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0042 6 C3 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0262 7 C4 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0232 8 C5 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0269 9 C6 -2.8420 -0.6770 1.2990 C.ar 1 UNK 0.0352 10 C7 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1720 11 C8 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.1720 12 C9 -3.6980 -1.0310 -1.3800 C.ar 1 UNK 0.0355 13 H -0.2730 -2.4210 0.5290 H 1 UNK 0.0364 @BOND 1 1 10 1 2 1 2 1 3 3 4 1 4 3 11 1 5 5 6 1 6 5 8 1 7 5 13 1 8 6 7 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF04124_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0437 2 C1 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0318 3 C2 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0258 4 C3 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0253 5 C4 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0129 6 C5 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0454 7 C6 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0087 8 C7 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0052 9 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2162 10 C8 1.1200 -4.7900 0.4520 C.3 1 UNK 0.1075 11 C9 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0934 12 H -4.8820 -0.0980 1.7040 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 4 1 3 1 11 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 12 1 11 7 8 ar 12 9 10 1 13 9 11 1 @MOLECULE FDBF04124_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0438 2 C1 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0318 3 C2 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0263 4 C3 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0248 5 C4 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0052 6 C5 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0087 7 C6 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0454 8 C7 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0129 9 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2162 10 C8 1.1200 -4.7900 0.4520 C.3 1 UNK 0.1075 11 C9 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0934 12 H -5.6410 -0.4120 -0.6710 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 4 1 3 1 11 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 12 1 12 9 10 1 13 9 11 1 @MOLECULE FDBF04124_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0421 2 C1 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0317 3 C2 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0257 4 C3 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0248 5 C4 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0045 6 C5 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0003 7 C6 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0003 8 C7 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0046 9 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2960 10 C8 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0859 11 C9 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0733 12 H 1.9290 -2.8340 0.3730 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 4 1 3 1 11 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 12 1 12 9 10 1 13 9 11 1 @MOLECULE FDBF04124_H_4 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0423 2 C1 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0318 3 C2 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0258 4 C3 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0254 5 C4 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0129 6 C5 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0454 7 C6 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0087 8 C7 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0052 9 C8 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0897 10 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2700 11 C9 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0897 12 C10 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0768 13 H -4.8820 -0.0980 1.7040 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 4 1 3 1 12 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 13 1 11 7 8 ar 12 9 10 1 13 10 11 1 14 10 12 1 @MOLECULE FDBF04124_H_5 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0423 2 C1 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0317 3 C2 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0263 4 C3 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0248 5 C4 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0052 6 C5 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0087 7 C6 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0454 8 C7 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0129 9 C8 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0897 10 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2700 11 C9 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0897 12 C10 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0768 13 H -5.6410 -0.4120 -0.6710 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 4 1 3 1 12 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 13 1 12 9 10 1 13 10 11 1 14 10 12 1 @MOLECULE FDBF04124_H_6 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0423 2 C1 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0318 3 C2 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0257 4 C3 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0248 5 C4 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0045 6 C5 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0003 7 C6 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0003 8 C7 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0046 9 C8 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0460 10 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2752 11 C9 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0894 12 C10 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0765 13 H 3.0390 -2.8150 -0.2600 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 4 1 3 1 12 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 13 1 12 9 10 1 13 10 11 1 14 10 12 1 @MOLECULE FDBF04132_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.8920 -0.3650 -0.7370 O.3 1 UNK -0.4720 2 C -6.2490 -0.5650 -2.1030 C.3 1 UNK 0.2524 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0437 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0319 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0227 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0251 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0099 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0113 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.1306 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK 0.0317 11 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2162 12 C9 1.1200 -4.7900 0.4520 C.3 1 UNK 0.1075 13 C10 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0934 14 H -4.8820 -0.0980 1.7040 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 9 1 3 3 4 1 4 3 6 1 5 3 13 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 14 1 13 9 10 ar 14 11 12 1 15 11 13 1 @MOLECULE FDBF04132_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.8920 -0.3650 -0.7370 O.3 1 UNK -0.4714 2 C -6.2490 -0.5650 -2.1030 C.3 1 UNK 0.2525 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0421 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0318 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0227 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0246 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0014 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.0366 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.1384 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK 0.0323 11 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2960 12 C9 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0859 13 C10 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0733 14 H 1.9290 -2.8340 0.3730 H 1 UNK 0.1233 @BOND 1 1 2 1 2 1 9 1 3 3 4 1 4 3 6 1 5 3 13 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 14 1 14 11 12 1 15 11 13 1 @MOLECULE FDBF04132_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.8920 -0.3650 -0.7370 O.3 1 UNK -0.4720 2 C -6.2490 -0.5650 -2.1030 C.3 1 UNK 0.2524 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0423 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0319 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0227 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0252 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0099 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0113 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.1306 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK 0.0317 11 C9 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0897 12 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2700 13 C10 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0897 14 C11 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0768 15 H -4.8820 -0.0980 1.7040 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 9 1 3 3 4 1 4 3 6 1 5 3 14 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 15 1 13 9 10 ar 14 11 12 1 15 12 13 1 16 12 14 1 @MOLECULE FDBF04132_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.8920 -0.3650 -0.7370 O.3 1 UNK -0.4714 2 C -6.2490 -0.5650 -2.1030 C.3 1 UNK 0.2525 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0423 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0319 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0227 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0246 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0014 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.0366 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.1384 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK 0.0323 11 C9 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0460 12 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2752 13 C10 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0894 14 C11 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0765 15 H 3.0390 -2.8150 -0.2600 H 1 UNK 0.0495 @BOND 1 1 2 1 2 1 9 1 3 3 4 1 4 3 6 1 5 3 14 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 15 1 14 11 12 1 15 12 13 1 16 12 14 1 @MOLECULE FDBF04133_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2747 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2269 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3037 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0941 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0474 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0207 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0138 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1111 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK 0.0360 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1721 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1721 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK 0.0355 13 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4684 14 C10 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.2526 15 O2 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4684 16 C11 -1.0120 3.5190 2.0350 C.3 1 UNK 0.2526 17 H 4.6220 -1.8050 -0.1850 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 17 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 15 1 15 11 12 ar 16 11 13 1 17 13 14 1 18 15 16 1 @MOLECULE FDBF04133_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2298 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2829 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0977 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0476 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0207 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0138 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1113 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK 0.0360 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1721 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1721 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK 0.0355 13 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4684 14 C10 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.2526 15 C11 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0674 16 O2 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4684 17 C12 -1.0120 3.5190 2.0350 C.3 1 UNK 0.2526 18 H 3.7220 -2.6760 -0.4470 H 1 UNK 0.0539 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 16 1 15 11 12 ar 16 11 13 1 17 13 14 1 18 15 18 1 19 16 17 1 @MOLECULE FDBF04133_H_3 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0048 2 C1 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0889 3 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 4 C2 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 5 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2793 6 C3 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 7 C4 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0476 8 C5 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0207 9 C6 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0138 10 C7 4.0540 1.4290 0.9660 C.3 1 UNK 0.1113 11 C8 1.9380 2.7480 0.9970 C.ar 1 UNK 0.0360 12 C9 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1721 13 C10 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1721 14 C11 1.1450 1.8710 -1.5060 C.ar 1 UNK 0.0355 15 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4684 16 C12 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.2526 17 O2 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4684 18 C13 -1.0120 3.5190 2.0350 C.3 1 UNK 0.2526 19 H 2.5450 -2.7190 0.1810 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 19 1 3 2 5 1 4 3 4 2 5 4 5 am 6 4 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 14 ar 11 8 9 ar 12 9 10 1 13 9 11 ar 14 11 12 ar 15 12 13 ar 16 12 17 1 17 13 14 ar 18 13 15 1 19 15 16 1 20 17 18 1 @MOLECULE FDBF04134_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2730 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2458 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2048 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.1198 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0496 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0209 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0173 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1128 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0094 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0113 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1306 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK 0.0318 13 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4720 14 C10 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.2524 15 H 0.1160 3.9090 1.0250 H 1 UNK 0.0660 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 12 ar 8 6 7 ar 9 7 8 1 10 7 9 ar 11 9 10 ar 12 10 11 ar 13 10 15 1 14 11 12 ar 15 11 13 1 16 13 14 1 @MOLECULE FDBF04134_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2747 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2269 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3037 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0941 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0474 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0209 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0168 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1110 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0010 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK 0.0366 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1384 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK 0.0324 13 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4714 14 C10 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.2525 15 H 4.6220 -1.8050 -0.1850 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 13 1 16 13 14 1 @MOLECULE FDBF04134_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2772 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0476 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0210 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0174 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0094 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0113 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1306 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK 0.0318 13 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4720 14 C10 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.2524 15 C11 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.1149 16 H 0.1160 3.9090 1.0250 H 1 UNK 0.0660 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 16 1 15 11 12 ar 16 11 13 1 17 13 14 1 @MOLECULE FDBF04134_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2298 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2829 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0977 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0476 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0209 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0168 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0010 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK 0.0366 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1384 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK 0.0324 13 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4714 14 C10 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.2525 15 C11 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0674 16 H 3.7220 -2.6760 -0.4470 H 1 UNK 0.0539 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 13 1 16 13 14 1 17 15 16 1 @MOLECULE FDBF04134_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2789 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0476 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0210 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0174 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0094 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0113 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1306 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK 0.0318 13 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4720 14 C10 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.2524 15 C11 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0233 16 C12 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0935 17 H 0.1160 3.9090 1.0250 H 1 UNK 0.0660 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 16 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 17 1 15 11 12 ar 16 11 13 1 17 13 14 1 18 15 16 1 @MOLECULE FDBF04134_H_6 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2793 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0476 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0209 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0168 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0010 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK 0.0366 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1384 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK 0.0324 13 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4714 14 C10 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.2525 15 C11 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0048 16 C12 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0889 17 H 2.5450 -2.7190 0.1810 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 16 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 13 1 16 13 14 1 17 15 16 1 18 15 17 1 @MOLECULE FDBF04134_H_7 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0215 2 C1 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0934 3 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 4 C2 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 5 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2789 6 C3 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 7 C4 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0476 8 C5 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0210 9 C6 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0174 10 C7 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 11 C8 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0094 12 C9 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0113 13 C10 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1306 14 C11 1.1450 1.8710 -1.5060 C.ar 1 UNK 0.0318 15 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4720 16 C12 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.2524 17 C13 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0018 18 H 0.1160 3.9090 1.0250 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 17 1 3 2 5 1 4 3 4 2 5 4 5 am 6 4 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 14 ar 11 8 9 ar 12 9 10 1 13 9 11 ar 14 11 12 ar 15 12 13 ar 16 12 18 1 17 13 14 ar 18 13 15 1 19 15 16 1 @MOLECULE FDBF04134_H_8 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0170 2 C1 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0931 3 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 4 C2 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 5 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2789 6 C3 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 7 C4 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0476 8 C5 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0209 9 C6 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0168 10 C7 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 11 C8 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0010 12 C9 0.7370 3.2030 0.4540 C.ar 1 UNK 0.0366 13 C10 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.1384 14 C11 1.1450 1.8710 -1.5060 C.ar 1 UNK 0.0324 15 O1 -0.8320 3.1890 -1.3490 O.3 1 UNK -0.4714 16 C12 -1.1640 2.6850 -2.6410 C.3 1 UNK 0.2525 17 C13 2.2270 -2.6570 0.4650 C.3 1 UNK -0.0246 18 H 1.3120 -3.1990 0.1820 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 17 1 3 2 5 1 4 3 4 2 5 4 5 am 6 4 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 14 ar 11 8 9 ar 12 9 10 1 13 9 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 15 1 18 15 16 1 19 17 18 1 @MOLECULE FDBF04135_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2730 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2458 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2048 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.1198 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0494 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0243 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0140 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1129 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK 0.0322 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1306 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0113 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0099 13 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4720 14 C10 -1.0120 3.5190 2.0350 C.3 1 UNK 0.2524 15 H -0.6070 3.1070 -1.2430 H 1 UNK 0.0660 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 12 ar 8 6 7 ar 9 7 8 1 10 7 9 ar 11 9 10 ar 12 10 11 ar 13 10 13 1 14 11 12 ar 15 11 15 1 16 13 14 1 @MOLECULE FDBF04135_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2747 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2269 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3037 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0941 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0473 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0238 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0140 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1111 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK 0.0328 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1384 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.0366 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0014 13 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4714 14 C10 -1.0120 3.5190 2.0350 C.3 1 UNK 0.2525 15 H 4.6220 -1.8050 -0.1850 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 13 1 15 11 12 ar 16 13 14 1 @MOLECULE FDBF04135_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2772 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0244 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0140 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1113 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK 0.0322 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1306 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0113 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0099 13 C10 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.1149 14 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4720 15 C11 -1.0120 3.5190 2.0350 C.3 1 UNK 0.2524 16 H -0.6070 3.1070 -1.2430 H 1 UNK 0.0660 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 14 1 15 11 12 ar 16 11 16 1 17 14 15 1 @MOLECULE FDBF04135_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2298 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2829 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0977 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0238 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0140 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1113 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK 0.0328 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1384 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.0366 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0014 13 C10 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0674 14 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4714 15 C11 -1.0120 3.5190 2.0350 C.3 1 UNK 0.2525 16 H 3.7220 -2.6760 -0.4470 H 1 UNK 0.0539 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 14 1 15 11 12 ar 16 13 16 1 17 14 15 1 @MOLECULE FDBF04135_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2789 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0244 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0140 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1113 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK 0.0322 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1306 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0113 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0099 13 C10 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0233 14 C11 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0935 15 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4720 16 C12 -1.0120 3.5190 2.0350 C.3 1 UNK 0.2524 17 H -0.6070 3.1070 -1.2430 H 1 UNK 0.0660 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 15 1 15 11 12 ar 16 11 17 1 17 13 14 1 18 15 16 1 @MOLECULE FDBF04135_H_6 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2793 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0238 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0140 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1113 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK 0.0328 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1384 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.0366 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0014 13 C10 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0048 14 C11 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0889 15 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4714 16 C12 -1.0120 3.5190 2.0350 C.3 1 UNK 0.2525 17 H 2.5450 -2.7190 0.1810 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 15 1 15 11 12 ar 16 13 14 1 17 13 17 1 18 15 16 1 @MOLECULE FDBF04135_H_7 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0215 2 C1 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0934 3 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 4 C2 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 5 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2789 6 C3 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 7 C4 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 8 C5 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0244 9 C6 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0140 10 C7 4.0540 1.4290 0.9660 C.3 1 UNK 0.1113 11 C8 1.9380 2.7480 0.9970 C.ar 1 UNK 0.0322 12 C9 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1306 13 C10 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0113 14 C11 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0099 15 C12 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0018 16 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4720 17 C13 -1.0120 3.5190 2.0350 C.3 1 UNK 0.2524 18 H -0.6070 3.1070 -1.2430 H 1 UNK 0.0660 @BOND 1 1 2 1 2 1 15 1 3 2 5 1 4 3 4 2 5 4 5 am 6 4 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 14 ar 11 8 9 ar 12 9 10 1 13 9 11 ar 14 11 12 ar 15 12 13 ar 16 12 16 1 17 13 14 ar 18 13 18 1 19 16 17 1 @MOLECULE FDBF04135_H_8 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0170 2 C1 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0931 3 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 4 C2 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 5 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2789 6 C3 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 7 C4 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 8 C5 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0238 9 C6 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0140 10 C7 4.0540 1.4290 0.9660 C.3 1 UNK 0.1113 11 C8 1.9380 2.7480 0.9970 C.ar 1 UNK 0.0328 12 C9 0.7370 3.2030 0.4540 C.ar 1 UNK 0.1384 13 C10 0.3390 2.7620 -0.7990 C.ar 1 UNK 0.0366 14 C11 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0014 15 C12 2.2270 -2.6570 0.4650 C.3 1 UNK -0.0246 16 O1 -0.0320 4.0770 1.1610 O.3 1 UNK -0.4714 17 C13 -1.0120 3.5190 2.0350 C.3 1 UNK 0.2525 18 H 1.3120 -3.1990 0.1820 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 15 1 3 2 5 1 4 3 4 2 5 4 5 am 6 4 10 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 14 ar 11 8 9 ar 12 9 10 1 13 9 11 ar 14 11 12 ar 15 12 13 ar 16 12 16 1 17 13 14 ar 18 15 18 1 19 16 17 1 @MOLECULE FDBF04136_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0090 2 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0423 3 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0318 4 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0257 5 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0248 6 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0045 7 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0003 8 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0003 9 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0046 10 C9 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0676 11 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2715 12 C10 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0896 13 C11 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0768 14 H 4.2960 -2.3600 -0.2940 H 1 UNK 0.0327 @BOND 1 1 14 1 2 1 10 1 3 2 3 1 4 2 5 1 5 2 13 1 6 3 4 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 1 14 11 12 1 15 11 13 1 @MOLECULE FDBF04136_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0188 2 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0423 3 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0318 4 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0258 5 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0254 6 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0129 7 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0454 8 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0087 9 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0052 10 C9 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0722 11 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2712 12 C10 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0896 13 C11 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0768 14 H -4.8820 -0.0980 1.7040 H 1 UNK 0.0630 @BOND 1 1 10 1 2 2 3 1 3 2 5 1 4 2 13 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 14 1 12 8 9 ar 13 10 11 1 14 11 12 1 15 11 13 1 @MOLECULE FDBF04136_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0188 2 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0423 3 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0317 4 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0263 5 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0248 6 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0052 7 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0087 8 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0454 9 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0129 10 C9 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0722 11 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2712 12 C10 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0896 13 C11 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0768 14 H -5.6410 -0.4120 -0.6710 H 1 UNK 0.0630 @BOND 1 1 10 1 2 2 3 1 3 2 5 1 4 2 13 1 5 3 4 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 14 1 13 10 11 1 14 11 12 1 15 11 13 1 @MOLECULE FDBF04137_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4720 2 C -4.5510 0.1390 3.2130 C.3 1 UNK 0.2524 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0439 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0318 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0261 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0217 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK 0.0317 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1306 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0113 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0099 11 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2162 12 C9 1.1200 -4.7900 0.4520 C.3 1 UNK 0.1075 13 C10 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0934 14 H -5.6410 -0.4120 -0.6710 H 1 UNK 0.0660 @BOND 1 1 8 1 2 1 2 1 3 3 4 1 4 3 6 1 5 3 13 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 14 1 14 11 12 1 15 11 13 1 @MOLECULE FDBF04137_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4714 2 C -4.5510 0.1390 3.2130 C.3 1 UNK 0.2525 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0422 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0318 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0255 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0218 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK 0.0324 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1384 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.0366 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0015 11 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2960 12 C9 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0859 13 C10 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0733 14 H 1.9290 -2.8340 0.3730 H 1 UNK 0.1233 @BOND 1 1 8 1 2 1 2 1 3 3 4 1 4 3 6 1 5 3 13 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 14 1 14 11 12 1 15 11 13 1 @MOLECULE FDBF04137_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4720 2 C -4.5510 0.1390 3.2130 C.3 1 UNK 0.2524 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0424 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0317 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0261 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0218 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK 0.0317 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1306 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0113 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0099 11 C9 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0897 12 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2700 13 C10 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0897 14 C11 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0768 15 H -5.6410 -0.4120 -0.6710 H 1 UNK 0.0660 @BOND 1 1 8 1 2 1 2 1 3 3 4 1 4 3 6 1 5 3 14 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 15 1 14 11 12 1 15 12 13 1 16 12 14 1 @MOLECULE FDBF04137_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0530 -0.0180 1.8870 O.3 1 UNK -0.4714 2 C -4.5510 0.1390 3.2130 C.3 1 UNK 0.2525 3 C1 -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0424 4 C2 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0318 5 C3 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0255 6 C4 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0218 7 C5 -2.8420 -0.6770 1.2990 C.ar 1 UNK 0.0324 8 C6 -4.1690 -0.4320 0.9360 C.ar 1 UNK 0.1384 9 C7 -4.5940 -0.6080 -0.3960 C.ar 1 UNK 0.0366 10 C8 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0015 11 C9 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0460 12 N 1.0150 -3.3750 0.0900 N.3 1 UNK -0.2752 13 C10 1.1200 -4.7900 0.4520 C.3 1 UNK 0.0894 14 C11 -0.1590 -2.7750 0.7270 C.3 1 UNK 0.0765 15 H 3.0390 -2.8150 -0.2600 H 1 UNK 0.0495 @BOND 1 1 8 1 2 1 2 1 3 3 4 1 4 3 6 1 5 3 14 1 6 4 5 1 7 5 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 15 1 14 11 12 1 15 12 13 1 16 12 14 1 @MOLECULE FDBF04138_H_10 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2730 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2458 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2048 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.1198 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0494 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0245 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0170 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1128 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0047 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0087 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0454 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0128 13 H -0.6070 3.1070 -1.2430 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 12 ar 8 6 7 ar 9 7 8 1 10 7 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 11 13 1 @MOLECULE FDBF04138_H_11 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2730 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2458 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2048 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.1198 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0495 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0239 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0175 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1128 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0124 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0454 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0087 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0051 13 H 0.1160 3.9090 1.0250 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 12 ar 8 6 7 ar 9 7 8 1 10 7 9 ar 11 9 10 ar 12 10 11 ar 13 10 13 1 14 11 12 ar @MOLECULE FDBF04138_H_12 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2747 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2269 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.3037 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0941 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0473 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0240 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0170 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1110 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0041 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0003 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0003 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0045 13 H 4.6220 -1.8050 -0.1850 H 1 UNK 0.1494 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF04138_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2772 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0245 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0170 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0047 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0087 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0454 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0128 13 C10 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.1149 14 H -0.6070 3.1070 -1.2430 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 14 1 @MOLECULE FDBF04138_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2772 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0240 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0176 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0124 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0454 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0087 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0051 13 C10 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.1149 14 H 0.1160 3.9090 1.0250 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 14 1 15 11 12 ar @MOLECULE FDBF04138_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2298 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2829 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0977 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0239 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0170 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0041 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0003 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0003 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0045 13 C10 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0674 14 H 3.7220 -2.6760 -0.4470 H 1 UNK 0.0539 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF04138_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2789 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0245 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0170 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0047 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0087 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0454 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0128 13 C10 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0233 14 C11 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0935 15 H -0.6070 3.1070 -1.2430 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 15 1 16 13 14 1 @MOLECULE FDBF04138_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2789 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0240 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0176 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0124 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0454 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0087 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0051 13 C10 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0233 14 C11 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0935 15 H 0.1160 3.9090 1.0250 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 15 1 15 11 12 ar 16 13 14 1 @MOLECULE FDBF04138_H_6 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2793 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0239 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0170 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0041 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0003 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0003 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0045 13 C10 3.3570 -2.8760 -0.5440 C.3 1 UNK -0.0048 14 C11 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0889 15 H 2.5450 -2.7190 0.1810 H 1 UNK 0.0330 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 16 13 15 1 @MOLECULE FDBF04138_H_7 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2789 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0245 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0170 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0047 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0087 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0454 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0128 13 C10 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0215 14 C11 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0934 15 C12 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0018 16 H -0.6070 3.1070 -1.2430 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 16 1 16 13 14 1 17 13 15 1 @MOLECULE FDBF04138_H_8 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2789 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0240 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0176 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0124 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0454 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0087 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0051 13 C10 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0215 14 C11 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0934 15 C12 2.2270 -2.6570 0.4650 C.3 1 UNK 0.0018 16 H 0.1160 3.9090 1.0250 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 10 16 1 15 11 12 ar 16 13 14 1 17 13 15 1 @MOLECULE FDBF04138_H_9 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1330 -0.6400 2.1470 O.2 1 UNK -0.2745 2 C 4.2310 -0.0710 1.0580 C.2 1 UNK 0.2301 3 N 4.5050 -0.7120 -0.1470 N.am 1 UNK -0.2789 4 C1 4.5300 0.0070 -1.4180 C.3 1 UNK 0.0981 5 C2 3.1280 0.4250 -1.8520 C.3 1 UNK 0.0475 6 C3 2.3670 1.4020 -0.9780 C.ar 1 UNK -0.0239 7 C4 2.7630 1.8410 0.3020 C.ar 1 UNK -0.0170 8 C5 4.0540 1.4290 0.9660 C.3 1 UNK 0.1112 9 C6 1.9380 2.7480 0.9970 C.ar 1 UNK -0.0041 10 C7 0.7370 3.2030 0.4540 C.ar 1 UNK -0.0003 11 C8 0.3390 2.7620 -0.7990 C.ar 1 UNK -0.0003 12 C9 1.1450 1.8710 -1.5060 C.ar 1 UNK -0.0045 13 C10 3.3570 -2.8760 -0.5440 C.3 1 UNK 0.0170 14 C11 4.6600 -2.1590 -0.1970 C.3 1 UNK 0.0931 15 C12 2.2270 -2.6570 0.4650 C.3 1 UNK -0.0246 16 H 1.3120 -3.1990 0.1820 H 1 UNK 0.0313 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 12 ar 9 6 7 ar 10 7 8 1 11 7 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 16 13 15 1 17 15 16 1 @MOLECULE FDBF04139_H_1 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0307 2 C1 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0307 3 C2 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0258 4 C3 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0264 5 C4 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0129 6 C5 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0454 7 C6 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0087 8 C7 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0052 9 H -4.8820 -0.0980 1.7040 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 9 1 10 7 8 ar @MOLECULE FDBF04139_H_2 9 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5720 -1.4980 0.0110 C.3 1 UNK 0.0041 2 C1 -1.0440 -1.6930 -1.4690 C.3 1 UNK 0.0261 3 C2 -2.4000 -1.2640 -0.9910 C.ar 1 UNK -0.0264 4 C3 -1.9850 -1.0920 0.3070 C.ar 1 UNK -0.0301 5 C4 -2.8420 -0.6770 1.2990 C.ar 1 UNK -0.0049 6 C5 -4.1690 -0.4320 0.9360 C.ar 1 UNK -0.0004 7 C6 -4.5940 -0.6080 -0.3960 C.ar 1 UNK -0.0003 8 C7 -3.6980 -1.0310 -1.3800 C.ar 1 UNK -0.0046 9 H -0.2730 -2.4210 0.5290 H 1 UNK 0.0364 @BOND 1 1 2 1 2 1 4 1 3 1 9 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF04141_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2728 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1349 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2430 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0716 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0785 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0186 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0062 10 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4552 11 C7 -2.7350 0.1240 1.3340 C.3 1 UNK 0.2543 12 H 1.9730 0.0370 1.4660 H 1 UNK 0.1891 @BOND 1 1 5 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 1 @MOLECULE FDBF04141_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.1449 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1102 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2449 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0740 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.1075 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0211 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0016 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0063 10 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4638 11 C7 -2.7350 0.1240 1.3340 C.3 1 UNK 0.1823 12 H -3.8300 0.0840 1.2450 H 1 UNK 0.0812 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 13 11 12 1 @MOLECULE FDBF04142_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2470 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1775 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.0578 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0287 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0791 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0188 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0001 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0024 10 C7 2.6880 1.2950 0.6480 C.ar 1 UNK 0.0021 11 C8 2.0940 2.5490 0.6940 C.ar 1 UNK -0.0023 12 C9 2.5180 3.5420 -0.1890 C.ar 1 UNK -0.0003 13 C10 3.5320 3.2730 -1.1080 C.ar 1 UNK -0.0000 14 C11 4.1220 2.0090 -1.1450 C.ar 1 UNK -0.0003 15 C12 3.6980 1.0160 -0.2620 C.ar 1 UNK -0.0023 16 C13 2.2310 0.2230 1.6010 C.3 1 UNK 0.1538 17 H -1.9320 -1.0010 0.6180 H 1 UNK 0.0854 @BOND 1 1 5 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 3 4 ar 6 3 17 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 15 ar 14 10 11 ar 15 10 16 1 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar @MOLECULE FDBF04144_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2459 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1315 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2428 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0719 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0825 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0189 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0062 10 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4639 11 C7 -2.7350 0.1240 1.3340 C.3 1 UNK 0.1823 12 C8 2.2310 0.2230 1.6010 C.3 1 UNK 0.1538 13 H -3.8300 0.0840 1.2450 H 1 UNK 0.0812 @BOND 1 1 5 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 1 14 11 13 1 @MOLECULE FDBF04144_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2523 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1319 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2432 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0719 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0821 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0189 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0062 10 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4552 11 C7 -2.7350 0.1240 1.3340 C.3 1 UNK 0.2543 12 C8 2.2310 0.2230 1.6010 C.3 1 UNK 0.1021 13 H 2.5650 1.0060 0.9040 H 1 UNK 0.0589 @BOND 1 1 5 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 11 1 14 12 13 1 @MOLECULE FDBF04145_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2510 0.0690 1.2110 C.3 1 UNK 0.0212 2 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.1449 3 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1102 4 C1 -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2452 5 C2 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0740 6 C3 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.1075 7 C4 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0211 8 C5 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0016 9 C6 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 10 C7 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0063 11 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4596 12 C8 -2.7350 0.1240 1.3340 C.3 1 UNK 0.2026 13 H -4.5740 0.1360 0.1620 H 1 UNK 0.0350 @BOND 1 1 13 1 2 1 12 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF04145_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2510 0.0690 1.2110 C.3 1 UNK 0.0512 2 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2728 3 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1349 4 C1 -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2429 5 C2 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0716 6 C3 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0785 7 C4 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0186 8 C5 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 9 C6 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 10 C7 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0062 11 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4593 12 C8 -2.7350 0.1240 1.3340 C.3 1 UNK 0.2073 13 H 1.9730 0.0370 1.4660 H 1 UNK 0.1891 @BOND 1 1 12 1 2 2 6 ar 3 2 3 ar 4 2 13 1 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 @MOLECULE FDBF04147_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2510 0.0690 1.2110 C.3 1 UNK 0.0212 2 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2459 3 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1315 4 C1 -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2431 5 C2 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0719 6 C3 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0825 7 C4 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0189 8 C5 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 9 C6 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 10 C7 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0062 11 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4596 12 C8 -2.7350 0.1240 1.3340 C.3 1 UNK 0.2026 13 C9 2.2310 0.2230 1.6010 C.3 1 UNK 0.1538 14 H -4.5740 0.1360 0.1620 H 1 UNK 0.0350 @BOND 1 1 14 1 2 1 12 1 3 2 6 ar 4 2 3 ar 5 2 13 1 6 3 4 ar 7 4 5 ar 8 4 11 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 1 @MOLECULE FDBF04147_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2510 0.0690 1.2110 C.3 1 UNK 0.0512 2 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2523 3 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1319 4 C1 -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2431 5 C2 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0719 6 C3 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0821 7 C4 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0189 8 C5 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 9 C6 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 10 C7 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0062 11 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4593 12 C8 -2.7350 0.1240 1.3340 C.3 1 UNK 0.2073 13 C9 2.2310 0.2230 1.6010 C.3 1 UNK 0.1021 14 H 2.5650 1.0060 0.9040 H 1 UNK 0.0589 @BOND 1 1 12 1 2 2 6 ar 3 2 3 ar 4 2 13 1 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 15 13 14 1 @MOLECULE FDBF04148_H_1 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2435 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1314 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2399 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0717 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0828 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0189 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0062 10 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4910 11 C7 2.6880 1.2950 0.6480 C.ar 1 UNK 0.0021 12 C8 2.0940 2.5490 0.6940 C.ar 1 UNK -0.0023 13 C9 2.5180 3.5420 -0.1890 C.ar 1 UNK -0.0003 14 C10 3.5320 3.2730 -1.1080 C.ar 1 UNK -0.0000 15 C11 4.1220 2.0090 -1.1450 C.ar 1 UNK -0.0003 16 C12 3.6980 1.0160 -0.2620 C.ar 1 UNK -0.0023 17 C13 2.2310 0.2230 1.6010 C.3 1 UNK 0.1539 18 H -2.6040 -0.1320 1.1680 H 1 UNK 0.2938 @BOND 1 1 5 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 18 1 14 11 16 ar 15 11 12 ar 16 11 17 1 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar @MOLECULE FDBF04148_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2435 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1313 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2428 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0719 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0828 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0189 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0062 10 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4639 11 C7 2.6880 1.2950 0.6480 C.ar 1 UNK 0.0021 12 C8 2.0940 2.5490 0.6940 C.ar 1 UNK -0.0023 13 C9 2.5180 3.5420 -0.1890 C.ar 1 UNK -0.0003 14 C10 3.5320 3.2730 -1.1080 C.ar 1 UNK -0.0000 15 C11 4.1220 2.0090 -1.1450 C.ar 1 UNK -0.0003 16 C12 3.6980 1.0160 -0.2620 C.ar 1 UNK -0.0023 17 C13 -2.7350 0.1240 1.3340 C.3 1 UNK 0.1823 18 C14 2.2310 0.2230 1.6010 C.3 1 UNK 0.1539 19 H -3.8300 0.0840 1.2450 H 1 UNK 0.0812 @BOND 1 1 5 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 3 4 ar 6 3 10 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 10 17 1 14 11 16 ar 15 11 12 ar 16 11 18 1 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 17 19 1 @MOLECULE FDBF04149_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2510 0.0690 1.2110 C.3 1 UNK 0.0474 2 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2728 3 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1349 4 C1 -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2429 5 C2 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0716 6 C3 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0785 7 C4 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0186 8 C5 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 9 C6 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 10 C7 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0062 11 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4593 12 C8 -2.7350 0.1240 1.3340 C.3 1 UNK 0.2072 13 C9 -4.6990 0.1610 -0.2440 C.3 1 UNK 0.0040 14 H 1.9730 0.0370 1.4660 H 1 UNK 0.1891 @BOND 1 1 13 1 2 1 12 1 3 2 6 ar 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 5 ar 8 4 11 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 1 @MOLECULE FDBF04149_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2510 0.0690 1.2110 C.3 1 UNK 0.0429 2 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.1449 3 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1102 4 C1 -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2452 5 C2 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0740 6 C3 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.1075 7 C4 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0211 8 C5 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0016 9 C6 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 10 C7 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0063 11 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4592 12 C8 -2.7350 0.1240 1.3340 C.3 1 UNK 0.2068 13 C9 -4.6990 0.1610 -0.2440 C.3 1 UNK -0.0226 14 H -4.3430 1.1000 -0.6940 H 1 UNK 0.0314 @BOND 1 1 13 1 2 1 12 1 3 2 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 15 13 14 1 @MOLECULE FDBF04150_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2510 0.0690 1.2110 C.3 1 UNK 0.0429 2 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2459 3 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1315 4 C1 -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2431 5 C2 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0719 6 C3 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0825 7 C4 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0189 8 C5 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 9 C6 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 10 C7 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0062 11 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4593 12 C8 -2.7350 0.1240 1.3340 C.3 1 UNK 0.2068 13 C9 -4.6990 0.1610 -0.2440 C.3 1 UNK -0.0226 14 C10 2.2310 0.2230 1.6010 C.3 1 UNK 0.1538 15 H -4.3430 1.1000 -0.6940 H 1 UNK 0.0314 @BOND 1 1 13 1 2 1 12 1 3 2 6 ar 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 5 ar 8 4 11 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 1 16 13 15 1 @MOLECULE FDBF04150_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2510 0.0690 1.2110 C.3 1 UNK 0.0474 2 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2523 3 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1319 4 C1 -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2431 5 C2 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0719 6 C3 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0821 7 C4 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0189 8 C5 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 9 C6 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 10 C7 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0062 11 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4593 12 C8 -2.7350 0.1240 1.3340 C.3 1 UNK 0.2072 13 C9 -4.6990 0.1610 -0.2440 C.3 1 UNK 0.0040 14 C10 2.2310 0.2230 1.6010 C.3 1 UNK 0.1021 15 H 2.5650 1.0060 0.9040 H 1 UNK 0.0589 @BOND 1 1 13 1 2 1 12 1 3 2 6 ar 4 2 3 ar 5 2 14 1 6 3 4 ar 7 4 5 ar 8 4 11 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 11 12 1 16 14 15 1 @MOLECULE FDBF04151_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.1449 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1104 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.2420 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0739 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.1075 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0211 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0016 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0003 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0063 10 O -2.1710 -0.9830 0.6210 O.3 1 UNK -0.4909 11 H -2.6040 -0.1320 1.1680 H 1 UNK 0.2938 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF04151_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.1486 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1564 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.0598 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0309 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.1037 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0209 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0016 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0001 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0025 10 H -1.9320 -1.0010 0.6180 H 1 UNK 0.0855 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF04151_H_3 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1510 -0.5560 1.0390 N.ar 1 UNK -0.2757 2 N1 -0.1160 -0.1630 1.2480 N.ar 1 UNK -0.1711 3 C -0.8350 -1.0850 0.6060 C.ar 1 UNK 0.1213 4 C1 -0.0350 -2.0690 -0.0160 C.ar 1 UNK 0.0379 5 C2 1.2690 -1.6930 0.2870 C.ar 1 UNK 0.0754 6 C3 2.3870 -2.4100 -0.1450 C.ar 1 UNK 0.0185 7 C4 2.1490 -3.5530 -0.9150 C.ar 1 UNK 0.0015 8 C5 0.8500 -3.9530 -1.2330 C.ar 1 UNK 0.0001 9 C6 -0.2580 -3.2190 -0.7900 C.ar 1 UNK 0.0031 10 H 1.9730 0.0370 1.4660 H 1 UNK 0.1889 @BOND 1 1 5 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF04152_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6680 -0.0650 0.1070 O.3 1 UNK -0.4500 2 C 1.7730 -1.1000 0.1190 C.2 1 UNK 0.3409 3 O1 2.0960 -2.2940 0.1680 O.2 1 UNK -0.2449 4 C1 4.0570 -0.4100 0.1560 C.3 1 UNK 0.1839 5 N -3.5620 0.7630 -0.0860 N.pl3 1 UNK -0.2357 6 C2 -4.7140 -0.1040 -0.0860 C.3 1 UNK 0.1355 7 C3 -2.2540 0.3060 -0.0370 C.ar 1 UNK 0.0654 8 C4 -1.1740 1.2080 -0.0380 C.ar 1 UNK 0.0163 9 C5 0.1420 0.7490 0.0130 C.ar 1 UNK 0.0078 10 C6 0.4010 -0.6210 0.0650 C.ar 1 UNK 0.0757 11 C7 -0.6560 -1.5310 0.0670 C.ar 1 UNK 0.0078 12 C8 -1.9720 -1.0710 0.0160 C.ar 1 UNK 0.0163 13 H 4.6520 0.5150 0.1400 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 4 1 3 2 10 1 4 2 3 2 5 4 13 1 6 5 6 1 7 5 7 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF04152_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6680 -0.0650 0.1070 O.3 1 UNK -0.4413 2 C 1.7730 -1.1000 0.1190 C.2 1 UNK 0.3413 3 O1 2.0960 -2.2940 0.1680 O.2 1 UNK -0.2449 4 C1 4.0570 -0.4100 0.1560 C.3 1 UNK 0.2560 5 N -3.5620 0.7630 -0.0860 N.pl3 1 UNK -0.2422 6 C2 -4.7140 -0.1040 -0.0860 C.3 1 UNK 0.0866 7 C3 -2.2540 0.3060 -0.0370 C.ar 1 UNK 0.0649 8 C4 -1.1740 1.2080 -0.0380 C.ar 1 UNK 0.0163 9 C5 0.1420 0.7490 0.0130 C.ar 1 UNK 0.0078 10 C6 0.4010 -0.6210 0.0650 C.ar 1 UNK 0.0757 11 C7 -0.6560 -1.5310 0.0670 C.ar 1 UNK 0.0078 12 C8 -1.9720 -1.0710 0.0160 C.ar 1 UNK 0.0163 13 H -5.6440 0.4830 -0.0840 H 1 UNK 0.0557 @BOND 1 1 2 1 2 1 4 1 3 2 10 1 4 2 3 2 5 5 6 1 6 5 7 1 7 6 13 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF04153_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0580 -0.9370 -0.4100 O.3 1 UNK -0.2872 2 C 1.7300 -0.7900 -0.1420 C.ar 1 UNK 0.1879 3 C1 1.2330 0.4240 0.3320 C.ar 1 UNK -0.0063 4 C2 -0.1280 0.5610 0.6040 C.ar 1 UNK -0.0091 5 C3 -0.9920 -0.5160 0.4020 C.ar 1 UNK -0.0182 6 C4 -0.4940 -1.7300 -0.0710 C.ar 1 UNK -0.0007 7 C5 0.8670 -1.8670 -0.3440 C.ar 1 UNK 0.0411 8 C6 -3.2410 0.1090 -0.4960 C.2 1 UNK -0.0214 9 C7 -3.9160 1.2630 -0.5350 C.2 1 UNK -0.0046 10 C8 -2.4470 -0.3680 0.6930 C.3 1 UNK 0.0523 11 H 1.9060 1.2780 0.4940 H 1 UNK 0.0662 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 10 1 9 6 7 ar 10 8 9 2 11 8 10 1 @MOLECULE FDBF04154_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6740 -0.8240 -0.5140 C.ar 1 UNK 0.0781 2 C1 -1.6410 0.5090 -0.1050 C.ar 1 UNK 0.0433 3 C2 -2.8210 1.1550 0.2650 C.ar 1 UNK 0.1383 4 C3 -4.0340 0.4670 0.2260 C.ar 1 UNK 0.0286 5 C4 -4.0670 -0.8660 -0.1830 C.ar 1 UNK -0.0418 6 C5 -2.8870 -1.5120 -0.5530 C.ar 1 UNK -0.0017 7 O 0.6430 -0.9970 -0.2320 O.3 1 UNK -0.4413 8 C6 -0.4180 -1.5100 -0.9100 C.2 1 UNK 0.3414 9 O1 -0.3780 -2.4080 -1.7370 O.2 1 UNK -0.2449 10 C7 1.9110 -1.5760 -0.5280 C.3 1 UNK 0.2560 11 O2 -2.7760 2.4570 0.6620 O.3 1 UNK -0.4714 12 C8 -1.4960 3.0870 0.6740 C.3 1 UNK 0.2525 13 H -5.0180 -1.4180 -0.2180 H 1 UNK 0.0631 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 5 13 1 10 7 8 1 11 7 10 1 12 8 9 2 13 11 12 1 @MOLECULE FDBF04154_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6740 -0.8240 -0.5140 C.ar 1 UNK 0.0786 2 C1 -1.6410 0.5090 -0.1050 C.ar 1 UNK 0.0427 3 C2 -2.8210 1.1550 0.2650 C.ar 1 UNK 0.1311 4 C3 -4.0340 0.4670 0.2260 C.ar 1 UNK -0.0109 5 C4 -4.0670 -0.8660 -0.1830 C.ar 1 UNK -0.0051 6 C5 -2.8870 -1.5120 -0.5530 C.ar 1 UNK 0.0060 7 O 0.6430 -0.9970 -0.2320 O.3 1 UNK -0.4413 8 C6 -0.4180 -1.5100 -0.9100 C.2 1 UNK 0.3414 9 O1 -0.3780 -2.4080 -1.7370 O.2 1 UNK -0.2449 10 C7 1.9110 -1.5760 -0.5280 C.3 1 UNK 0.2560 11 O2 -2.7760 2.4570 0.6620 O.3 1 UNK -0.4720 12 C8 -1.4960 3.0870 0.6740 C.3 1 UNK 0.2524 13 H -4.9640 0.9750 0.5190 H 1 UNK 0.0660 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 4 13 1 9 5 6 ar 10 7 8 1 11 7 10 1 12 8 9 2 13 11 12 1 @MOLECULE FDBF04154_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6740 -0.8240 -0.5140 C.ar 1 UNK 0.0786 2 C1 -1.6410 0.5090 -0.1050 C.ar 1 UNK 0.0433 3 C2 -2.8210 1.1550 0.2650 C.ar 1 UNK 0.1389 4 C3 -4.0340 0.4670 0.2260 C.ar 1 UNK 0.0369 5 C4 -4.0670 -0.8660 -0.1830 C.ar 1 UNK 0.0033 6 C5 -2.8870 -1.5120 -0.5530 C.ar 1 UNK 0.0066 7 O 0.6430 -0.9970 -0.2320 O.3 1 UNK -0.4500 8 C6 -0.4180 -1.5100 -0.9100 C.2 1 UNK 0.3410 9 O1 -0.3780 -2.4080 -1.7370 O.2 1 UNK -0.2449 10 C7 1.9110 -1.5760 -0.5280 C.3 1 UNK 0.1839 11 O2 -2.7760 2.4570 0.6620 O.3 1 UNK -0.4714 12 C8 -1.4960 3.0870 0.6740 C.3 1 UNK 0.2525 13 H 2.7050 -1.1000 0.0650 H 1 UNK 0.0812 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 11 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 8 9 2 12 10 13 1 13 11 12 1 @MOLECULE FDBF04155_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6740 -0.8240 -0.5140 C.ar 1 UNK 0.0752 2 C1 -1.6410 0.5090 -0.1050 C.ar 1 UNK 0.0095 3 C2 -2.8210 1.1550 0.2650 C.ar 1 UNK 0.0365 4 C3 -4.0340 0.4670 0.2260 C.ar 1 UNK 0.1309 5 C4 -4.0670 -0.8660 -0.1830 C.ar 1 UNK -0.0107 6 C5 -2.8870 -1.5120 -0.5530 C.ar 1 UNK 0.0011 7 O 0.6430 -0.9970 -0.2320 O.3 1 UNK -0.4413 8 C6 -0.4180 -1.5100 -0.9100 C.2 1 UNK 0.3413 9 O1 -0.3780 -2.4080 -1.7370 O.2 1 UNK -0.2449 10 C7 1.9110 -1.5760 -0.5280 C.3 1 UNK 0.2560 11 O2 -5.1870 1.0970 0.5890 O.3 1 UNK -0.4720 12 C8 -5.9090 1.7690 -0.4400 C.3 1 UNK 0.2524 13 H -5.0180 -1.4180 -0.2180 H 1 UNK 0.0661 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 5 13 1 10 7 8 1 11 7 10 1 12 8 9 2 13 11 12 1 @MOLECULE FDBF04155_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6740 -0.8240 -0.5140 C.ar 1 UNK 0.0758 2 C1 -1.6410 0.5090 -0.1050 C.ar 1 UNK 0.0095 3 C2 -2.8210 1.1550 0.2650 C.ar 1 UNK 0.0371 4 C3 -4.0340 0.4670 0.2260 C.ar 1 UNK 0.1387 5 C4 -4.0670 -0.8660 -0.1830 C.ar 1 UNK 0.0371 6 C5 -2.8870 -1.5120 -0.5530 C.ar 1 UNK 0.0095 7 O 0.6430 -0.9970 -0.2320 O.3 1 UNK -0.4500 8 C6 -0.4180 -1.5100 -0.9100 C.2 1 UNK 0.3409 9 O1 -0.3780 -2.4080 -1.7370 O.2 1 UNK -0.2449 10 C7 1.9110 -1.5760 -0.5280 C.3 1 UNK 0.1839 11 O2 -5.1870 1.0970 0.5890 O.3 1 UNK -0.4714 12 C8 -5.9090 1.7690 -0.4400 C.3 1 UNK 0.2525 13 H 2.7050 -1.1000 0.0650 H 1 UNK 0.0812 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 7 8 1 10 7 10 1 11 8 9 2 12 10 13 1 13 11 12 1 @MOLECULE FDBF04156_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2850 -1.6160 -0.0130 N.3 1 UNK -0.2727 2 C 4.5570 -1.5200 -1.4420 C.3 1 UNK 0.0896 3 C1 5.3850 -1.0640 0.7670 C.3 1 UNK 0.0896 4 C2 3.0320 -0.9040 0.3090 C.3 1 UNK 0.0456 5 C3 2.7300 -1.1450 1.8180 C.3 1 UNK 0.0148 6 C4 2.6380 -2.6120 2.2350 C.3 1 UNK 0.0014 7 C5 3.1020 0.6020 0.0060 C.ar 1 UNK -0.0130 8 C6 2.7390 1.0770 -1.2550 C.ar 1 UNK -0.0033 9 C7 2.8020 2.4430 -1.5300 C.ar 1 UNK -0.0003 10 C8 3.2270 3.3340 -0.5440 C.ar 1 UNK -0.0000 11 C9 3.5890 2.8600 0.7160 C.ar 1 UNK -0.0003 12 C10 3.5260 1.4940 0.9910 C.ar 1 UNK -0.0033 13 H 2.2370 -1.3810 -0.2840 H 1 UNK 0.0519 @BOND 1 1 2 1 2 1 4 1 3 1 3 1 4 4 13 1 5 4 7 1 6 4 5 1 7 5 6 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF04157_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4550 0.5600 -0.0200 O.3 1 UNK -0.4720 2 C 8.2040 1.4050 0.8520 C.3 1 UNK 0.2524 3 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0489 4 C1 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0375 5 C2 3.4190 0.1020 0.8100 C.ar 1 UNK 0.0063 6 C3 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0048 7 C4 5.1920 1.2840 -0.3160 C.ar 1 UNK -0.0109 8 C5 6.1270 0.4160 0.2480 C.ar 1 UNK 0.1314 9 C6 5.7050 -0.6090 1.0940 C.ar 1 UNK 0.0430 10 H 5.5150 2.0960 -0.9850 H 1 UNK 0.0660 @BOND 1 1 8 1 2 1 2 1 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar @MOLECULE FDBF04157_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4550 0.5600 -0.0200 O.3 1 UNK -0.4714 2 C 8.2040 1.4050 0.8520 C.3 1 UNK 0.2525 3 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0495 4 C1 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0298 5 C2 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0386 6 C3 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0047 7 C4 5.1920 1.2840 -0.3160 C.ar 1 UNK 0.0363 8 C5 6.1270 0.4160 0.2480 C.ar 1 UNK 0.1392 9 C6 5.7050 -0.6090 1.0940 C.ar 1 UNK 0.0430 10 H 2.3410 0.0060 1.0120 H 1 UNK 0.0635 @BOND 1 1 8 1 2 1 2 1 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 5 10 1 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF04159_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4550 0.5600 -0.0200 O.3 1 UNK -0.4684 2 C 8.2040 1.4050 0.8520 C.3 1 UNK 0.2526 3 O1 5.5920 2.2890 -1.1440 O.3 1 UNK -0.4684 4 C1 5.6650 1.9910 -2.5370 C.3 1 UNK 0.2526 5 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0495 6 C2 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0300 7 C3 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0356 8 C4 3.8350 1.1270 -0.0350 C.ar 1 UNK 0.0322 9 C5 5.1920 1.2840 -0.3160 C.ar 1 UNK 0.1718 10 C6 6.1270 0.4160 0.2480 C.ar 1 UNK 0.1728 11 C7 5.7050 -0.6090 1.0940 C.ar 1 UNK 0.0461 12 H 2.3410 0.0060 1.0120 H 1 UNK 0.0636 @BOND 1 1 10 1 2 1 2 1 3 3 4 1 4 3 9 1 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 7 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04160_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK 0.0008 2 O 5.5920 2.2890 -1.1440 O.3 1 UNK -0.4714 3 C1 5.6650 1.9910 -2.5370 C.3 1 UNK 0.2525 4 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0493 5 C2 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0305 6 C3 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0172 7 C4 3.8350 1.1270 -0.0350 C.ar 1 UNK 0.0328 8 C5 5.1920 1.2840 -0.3160 C.ar 1 UNK 0.1384 9 C6 6.1270 0.4160 0.2480 C.ar 1 UNK 0.0374 10 C7 5.7050 -0.6090 1.0940 C.ar 1 UNK 0.0095 11 H 1.4340 -0.6840 0.3670 H 1 UNK 0.0361 @BOND 1 1 11 1 2 1 6 1 3 2 3 1 4 2 8 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04160_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK 0.0316 2 O 5.5920 2.2890 -1.1440 O.3 1 UNK -0.4720 3 C1 5.6650 1.9910 -2.5370 C.3 1 UNK 0.2524 4 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0493 5 C2 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0302 6 C3 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0127 7 C4 3.8350 1.1270 -0.0350 C.ar 1 UNK 0.0325 8 C5 5.1920 1.2840 -0.3160 C.ar 1 UNK 0.1306 9 C6 6.1270 0.4160 0.2480 C.ar 1 UNK -0.0105 10 C7 5.7050 -0.6090 1.0940 C.ar 1 UNK 0.0010 11 H 7.1990 0.5320 0.0320 H 1 UNK 0.0661 @BOND 1 1 6 1 2 2 3 1 3 2 8 1 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 11 1 11 9 10 ar @MOLECULE FDBF04161_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4550 0.5600 -0.0200 O.3 1 UNK -0.4714 2 C 8.2040 1.4050 0.8520 C.3 1 UNK 0.2525 3 C1 1.9490 -0.0290 1.0850 C.3 1 UNK 0.0007 4 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0492 5 C2 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0333 6 C3 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0200 7 C4 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0010 8 C5 5.1920 1.2840 -0.3160 C.ar 1 UNK 0.0366 9 C6 6.1270 0.4160 0.2480 C.ar 1 UNK 0.1392 10 C7 5.7050 -0.6090 1.0940 C.ar 1 UNK 0.0433 11 H 1.4340 -0.6840 0.3670 H 1 UNK 0.0361 @BOND 1 1 9 1 2 1 2 1 3 3 11 1 4 3 6 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04161_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4550 0.5600 -0.0200 O.3 1 UNK -0.4720 2 C 8.2040 1.4050 0.8520 C.3 1 UNK 0.2524 3 C1 1.9490 -0.0290 1.0850 C.3 1 UNK 0.0315 4 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0492 5 C2 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0336 6 C3 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0160 7 C4 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0091 8 C5 5.1920 1.2840 -0.3160 C.ar 1 UNK -0.0112 9 C6 6.1270 0.4160 0.2480 C.ar 1 UNK 0.1314 10 C7 5.7050 -0.6090 1.0940 C.ar 1 UNK 0.0426 11 H 5.5150 2.0960 -0.9850 H 1 UNK 0.0660 @BOND 1 1 9 1 2 1 2 1 3 3 6 1 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 11 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04162_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5670 3.9140 -1.2760 O.3 1 UNK -0.3508 2 C -1.6000 2.9000 -0.2710 C.3 1 UNK 0.1595 3 C1 -0.5080 3.1430 0.7660 C.3 1 UNK 0.1044 4 N 0.8060 3.1710 0.1090 N.3 1 UNK -0.2724 5 C2 0.8210 4.1940 -0.9450 C.3 1 UNK 0.1044 6 C3 -0.3030 3.9270 -1.9420 C.3 1 UNK 0.1595 7 C4 1.8690 3.4140 1.0830 C.3 1 UNK 0.0461 8 H 2.8530 3.3650 0.5950 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF04162_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7610 -0.2430 1.1050 C.3 1 UNK 0.0895 2 O -1.5360 3.1740 0.0740 O.3 1 UNK -0.3512 3 C1 -0.7870 1.9580 0.1600 C.3 1 UNK 0.1537 4 C2 -1.5910 0.8880 0.9430 C.3 1 UNK 0.0651 5 N -2.9240 0.6740 0.3200 N.3 1 UNK -0.2719 6 C3 -3.6290 1.9640 0.1920 C.3 1 UNK 0.1044 7 C4 -2.7880 2.9730 -0.5770 C.3 1 UNK 0.1595 8 H -0.9880 -0.0230 1.0620 H 1 UNK 0.0510 @BOND 1 1 5 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF04162_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2720 -5.3880 -1.4500 O.3 1 UNK -0.3508 2 C 3.1580 -5.5470 -0.0350 C.3 1 UNK 0.1595 3 C1 3.3070 -4.1990 0.6650 C.3 1 UNK 0.1044 4 N 2.2880 -3.2640 0.1690 N.3 1 UNK -0.2724 5 C2 2.3930 -3.1330 -1.2910 C.3 1 UNK 0.1044 6 C3 2.2640 -4.5060 -1.9440 C.3 1 UNK 0.1595 7 C4 2.4200 -1.9610 0.8180 C.3 1 UNK 0.0461 8 H 1.4680 -1.4150 0.7420 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF04162_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2040 3.7550 -0.4110 O.3 1 UNK -0.3575 2 C 0.2930 2.4500 -0.0990 C.3 1 UNK 0.1098 3 C1 -0.5840 1.7900 0.9960 C.3 1 UNK 0.0977 4 N -2.0090 1.7510 0.5740 N.3 1 UNK -0.2676 5 C2 -2.4550 3.1060 0.1990 C.3 1 UNK 0.1046 6 C3 -1.5530 3.7040 -0.8710 C.3 1 UNK 0.1590 7 C4 -2.8880 1.2430 1.6350 C.3 1 UNK 0.0897 8 H 0.3640 1.8190 -0.9970 H 1 UNK 0.0643 @BOND 1 1 6 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 7 1 8 5 6 1 @MOLECULE FDBF04162_H_5 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 2 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1194 3 C1 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0447 4 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3889 5 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0447 6 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1194 7 C4 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.1005 8 H 1.7470 -0.2860 0.8030 H 1 UNK -0.0796 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 1 7 4 8 1 8 5 6 1 @MOLECULE FDBF04162_H_6 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3508 2 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1595 3 C1 1.8800 -2.3300 0.1410 C.3 1 UNK 0.1044 4 N 1.2310 -0.9420 0.0860 N.3 1 UNK -0.2724 5 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK 0.1044 6 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1595 7 C4 -0.2400 -0.9950 0.4920 C.3 1 UNK 0.0461 8 H -0.6510 0.0250 0.5040 H 1 UNK 0.0495 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF04162_H_7 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK -0.1001 2 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 3 C1 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 4 C2 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0408 5 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3893 6 C3 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0408 7 C4 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 8 C5 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0960 9 H 3.0270 0.0670 0.8840 H 1 UNK 0.0068 @BOND 1 1 5 1 2 1 9 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 8 1 9 6 7 1 @MOLECULE FDBF04162_H_8 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0960 2 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 3 C1 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 4 C2 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0408 5 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3893 6 C3 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0408 7 C4 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 8 C5 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.1001 9 H -0.6510 0.0250 0.5040 H 1 UNK 0.0068 @BOND 1 1 5 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 8 1 8 6 7 1 9 8 9 1 @MOLECULE FDBF04164_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5670 3.9140 -1.2760 O.3 1 UNK -0.3508 2 C -1.6000 2.9000 -0.2710 C.3 1 UNK 0.1595 3 C1 -0.5080 3.1430 0.7660 C.3 1 UNK 0.1046 4 N 0.8060 3.1710 0.1090 N.3 1 UNK -0.2688 5 C2 0.8210 4.1940 -0.9450 C.3 1 UNK 0.1046 6 C3 -0.3030 3.9270 -1.9420 C.3 1 UNK 0.1595 7 C4 3.2340 3.3450 0.4060 C.3 1 UNK -0.0090 8 C5 1.8690 3.4140 1.0830 C.3 1 UNK 0.0677 9 H 3.4030 2.3650 -0.0630 H 1 UNK 0.0327 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 7 9 1 9 7 8 1 @MOLECULE FDBF04164_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 2 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1194 3 C1 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0446 4 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3903 5 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0446 6 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1194 7 C4 -0.8060 0.4110 0.5090 C.3 1 UNK -0.0250 8 C5 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0772 9 H 1.7470 -0.2860 0.8030 H 1 UNK -0.0795 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 4 9 1 8 5 6 1 9 7 8 1 @MOLECULE FDBF04164_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3508 2 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1595 3 C1 1.8800 -2.3300 0.1410 C.3 1 UNK 0.1046 4 N 1.2310 -0.9420 0.0860 N.3 1 UNK -0.2688 5 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK 0.1046 6 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1595 7 C4 -0.8060 0.4110 0.5090 C.3 1 UNK -0.0090 8 C5 -0.2400 -0.9950 0.4920 C.3 1 UNK 0.0677 9 H -1.8580 0.3810 0.8280 H 1 UNK 0.0327 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF04164_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK -0.1000 2 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 3 C1 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 4 C2 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0407 5 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3907 6 C3 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0407 7 C4 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 8 C5 -0.8060 0.4110 0.5090 C.3 1 UNK -0.0244 9 C6 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0733 10 H 3.0270 0.0670 0.8840 H 1 UNK 0.0068 @BOND 1 1 5 1 2 1 10 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 7 1 10 8 9 1 @MOLECULE FDBF04164_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0956 2 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 3 C1 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 4 C2 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0404 5 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3917 6 C3 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0404 7 C4 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 8 C5 -0.8060 0.4110 0.5090 C.3 1 UNK -0.0487 9 C6 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0775 10 H -1.8580 0.3810 0.8280 H 1 UNK 0.0291 @BOND 1 1 5 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 9 1 8 6 7 1 9 8 9 1 10 8 10 1 @MOLECULE FDBF04166_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1840 1.5500 1.3980 C.3 1 UNK 0.0317 2 C1 -2.7390 1.6720 0.9510 C.3 1 UNK 0.1372 3 C2 -6.4480 0.5640 0.9330 C.3 1 UNK 0.0001 4 C3 -7.2370 -0.5060 0.1220 C.3 1 UNK 0.0000 5 C4 -7.3900 0.6130 -0.9470 C.3 1 UNK 0.0000 6 C5 -7.4280 1.5870 0.2730 C.3 1 UNK 0.0000 7 C6 -6.1390 0.7270 -1.8240 C.3 1 UNK 0.0000 8 C7 -4.9470 1.2040 -0.9850 C.3 1 UNK 0.0001 9 C8 -4.9880 0.6590 0.4550 C.3 1 UNK 0.0025 10 C9 -6.5100 -1.7710 -0.2830 C.3 1 UNK 0.0000 11 C10 -8.5520 -0.9210 0.7680 C.3 1 UNK 0.0000 12 O -2.1660 0.3720 0.9210 O.3 1 UNK -0.3820 13 H -1.1130 0.4020 0.6020 H 1 UNK 0.2104 @BOND 1 1 9 1 2 1 2 1 3 2 12 1 4 3 4 1 5 3 6 1 6 3 9 1 7 4 5 1 8 4 10 1 9 4 11 1 10 5 7 1 11 5 6 1 12 7 8 1 13 8 9 1 14 12 13 1 @MOLECULE FDBF04168_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4550 0.5600 -0.0200 O.3 1 UNK -0.4684 2 C 8.2040 1.4050 0.8520 C.3 1 UNK 0.2526 3 C1 1.9490 -0.0290 1.0850 C.3 1 UNK 0.0008 4 O1 5.5920 2.2890 -1.1440 O.3 1 UNK -0.4684 5 C2 5.6650 1.9910 -2.5370 C.3 1 UNK 0.2526 6 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0492 7 C3 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0335 8 C4 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0170 9 C5 3.8350 1.1270 -0.0350 C.ar 1 UNK 0.0360 10 C6 5.1920 1.2840 -0.3160 C.ar 1 UNK 0.1721 11 C7 6.1270 0.4160 0.2480 C.ar 1 UNK 0.1729 12 C8 5.7050 -0.6090 1.0940 C.ar 1 UNK 0.0464 13 H 1.4340 -0.6840 0.3670 H 1 UNK 0.0361 @BOND 1 1 11 1 2 1 2 1 3 3 13 1 4 3 8 1 5 4 5 1 6 4 10 1 7 6 7 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF04173_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 2 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 3 C1 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0399 4 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3946 5 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0399 6 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 7 C4 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0450 8 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0494 9 C5 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0286 10 C6 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0370 11 C7 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0142 12 C8 5.1920 1.2840 -0.3160 C.ar 1 UNK -0.0454 13 C9 6.1270 0.4160 0.2480 C.ar 1 UNK -0.0078 14 C10 5.7050 -0.6090 1.0940 C.ar 1 UNK 0.0057 15 C11 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0951 16 H 5.5150 2.0960 -0.9850 H 1 UNK 0.0630 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 15 1 7 4 7 1 8 5 6 1 9 7 10 1 10 8 9 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 16 1 16 12 13 ar 17 13 14 ar @MOLECULE FDBF04173_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 2 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 3 C1 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0399 4 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3946 5 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0399 6 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 7 C4 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0449 8 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0494 9 C5 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0280 10 C6 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0364 11 C7 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0064 12 C8 5.1920 1.2840 -0.3160 C.ar 1 UNK -0.0087 13 C9 6.1270 0.4160 0.2480 C.ar 1 UNK -0.0446 14 C10 5.7050 -0.6090 1.0940 C.ar 1 UNK -0.0020 15 C11 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0951 16 H 7.1990 0.5320 0.0320 H 1 UNK 0.0630 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 15 1 7 4 7 1 8 5 6 1 9 7 10 1 10 8 9 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 16 1 17 13 14 ar @MOLECULE FDBF04173_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 2 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 3 C1 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0403 4 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3934 5 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0403 6 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 7 C4 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0453 8 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0494 9 C5 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0286 10 C6 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0364 11 C7 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0058 12 C8 5.1920 1.2840 -0.3160 C.ar 1 UNK -0.0004 13 C9 6.1270 0.4160 0.2480 C.ar 1 UNK 0.0005 14 C10 5.7050 -0.6090 1.0940 C.ar 1 UNK 0.0063 15 C11 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0996 16 H -0.6510 0.0250 0.5040 H 1 UNK 0.0068 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 15 1 7 4 7 1 8 5 6 1 9 7 10 1 10 8 9 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 15 16 1 @MOLECULE FDBF04173_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0449 2 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0494 3 C1 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0286 4 C2 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0370 5 C3 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0142 6 C4 5.1920 1.2840 -0.3160 C.ar 1 UNK -0.0454 7 C5 6.1270 0.4160 0.2480 C.ar 1 UNK -0.0078 8 C6 5.7050 -0.6090 1.0940 C.ar 1 UNK 0.0057 9 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 10 C7 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 11 C8 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0398 12 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3960 13 C9 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0398 14 C10 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 15 C11 -0.8060 0.4110 0.5090 C.3 1 UNK -0.0244 16 C12 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0724 17 H 5.5150 2.0960 -0.9850 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 4 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 17 1 9 6 7 ar 10 7 8 ar 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 16 1 17 13 14 1 18 15 16 1 @MOLECULE FDBF04173_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0448 2 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0494 3 C1 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0280 4 C2 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0364 5 C3 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0064 6 C4 5.1920 1.2840 -0.3160 C.ar 1 UNK -0.0087 7 C5 6.1270 0.4160 0.2480 C.ar 1 UNK -0.0446 8 C6 5.7050 -0.6090 1.0940 C.ar 1 UNK -0.0020 9 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 10 C7 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 11 C8 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0398 12 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3960 13 C9 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0398 14 C10 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 15 C11 -0.8060 0.4110 0.5090 C.3 1 UNK -0.0244 16 C12 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0724 17 H 7.1990 0.5320 0.0320 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 4 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 17 1 10 7 8 ar 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 16 1 17 13 14 1 18 15 16 1 @MOLECULE FDBF04173_H_6 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0449 2 Br 3.8220 -2.1760 2.5310 Br 1 UNK -0.0494 3 C1 4.3480 -0.7670 1.3760 C.ar 1 UNK 0.0286 4 C2 3.4190 0.1020 0.8100 C.ar 1 UNK -0.0364 5 C3 3.8350 1.1270 -0.0350 C.ar 1 UNK -0.0058 6 C4 5.1920 1.2840 -0.3160 C.ar 1 UNK -0.0004 7 C5 6.1270 0.4160 0.2480 C.ar 1 UNK 0.0005 8 C6 5.7050 -0.6090 1.0940 C.ar 1 UNK 0.0063 9 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 10 C7 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 11 C8 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0398 12 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3958 13 C9 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0398 14 C10 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 15 C11 -0.8060 0.4110 0.5090 C.3 1 UNK -0.0487 16 C12 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0769 17 H -1.8580 0.3810 0.8280 H 1 UNK 0.0291 @BOND 1 1 12 1 2 1 4 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 14 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 16 1 16 13 14 1 17 15 16 1 18 15 17 1 @MOLECULE FDBF04174_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1660 0.3720 0.9210 O.3 1 UNK -0.3805 2 O1 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3508 3 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1595 4 C1 1.8800 -2.3300 0.1410 C.3 1 UNK 0.1047 5 N 1.2310 -0.9420 0.0860 N.3 1 UNK -0.2663 6 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK 0.1047 7 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1595 8 C4 -0.8060 0.4110 0.5090 C.3 1 UNK 0.1544 9 C5 -0.2400 -0.9950 0.4920 C.3 1 UNK 0.1044 10 H -2.6100 1.3780 0.9440 H 1 UNK 0.2105 @BOND 1 1 8 1 2 1 10 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 7 1 10 8 9 1 @MOLECULE FDBF04174_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1660 0.3720 0.9210 O.3 1 UNK -0.2228 2 O1 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 3 C 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1194 4 C1 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0445 5 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3921 6 C2 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0445 7 C3 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1194 8 C4 -0.8060 0.4110 0.5090 C.3 1 UNK 0.1595 9 C5 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0410 10 H 1.7470 -0.2860 0.8030 H 1 UNK -0.0794 @BOND 1 1 8 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 9 1 8 5 10 1 9 6 7 1 10 8 9 1 @MOLECULE FDBF04174_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0999 2 O -2.1660 0.3720 0.9210 O.3 1 UNK -0.2228 3 O1 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 4 C1 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 5 C2 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0406 6 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3924 7 C3 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0406 8 C4 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 9 C5 -0.8060 0.4110 0.5090 C.3 1 UNK 0.1601 10 C6 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0371 11 H 3.0270 0.0670 0.8840 H 1 UNK 0.0068 @BOND 1 1 6 1 2 1 11 1 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 10 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF04174_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0954 2 O -2.1660 0.3720 0.9210 O.3 1 UNK -0.3842 3 O1 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 4 C1 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 5 C2 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0403 6 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3936 7 C3 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0403 8 C4 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 9 C5 -0.8060 0.4110 0.5090 C.3 1 UNK 0.1151 10 C6 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0406 11 H -2.6100 1.3780 0.9440 H 1 UNK 0.2103 @BOND 1 1 6 1 2 2 9 1 3 2 11 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 10 1 10 7 8 1 11 9 10 1 @MOLECULE FDBF04174_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7390 1.6720 0.9510 C.3 1 UNK 0.1169 2 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3508 3 C1 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1595 4 C2 1.8800 -2.3300 0.1410 C.3 1 UNK 0.1047 5 N 1.2310 -0.9420 0.0860 N.3 1 UNK -0.2663 6 C3 1.4050 -0.3570 -1.3210 C.3 1 UNK 0.1047 7 C4 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1595 8 O1 -2.1660 0.3720 0.9210 O.3 1 UNK -0.3568 9 C5 -0.8060 0.4110 0.5090 C.3 1 UNK 0.1590 10 C6 -0.2400 -0.9950 0.4920 C.3 1 UNK 0.1047 11 H -3.7870 1.5830 1.2750 H 1 UNK 0.0650 @BOND 1 1 8 1 2 1 11 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF04174_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7390 1.6720 0.9510 C.3 1 UNK 0.1740 2 O 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 3 C1 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1194 4 C2 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0445 5 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3920 6 C3 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0445 7 C4 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1194 8 O1 -2.1660 0.3720 0.9210 O.3 1 UNK -0.3533 9 C5 -0.8060 0.4110 0.5090 C.3 1 UNK 0.1196 10 C6 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0445 11 H 1.7470 -0.2860 0.8030 H 1 UNK -0.0794 @BOND 1 1 8 1 2 2 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 10 1 8 5 11 1 9 6 7 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF04174_H_7 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7390 1.6720 0.9510 C.3 1 UNK 0.1167 2 C1 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0954 3 O -2.1660 0.3720 0.9210 O.3 1 UNK -0.3605 4 O1 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 5 C2 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 6 C3 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0403 7 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3936 8 C4 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0403 9 C5 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 10 C6 -0.8060 0.4110 0.5090 C.3 1 UNK 0.1196 11 C7 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0403 12 H -3.7870 1.5830 1.2750 H 1 UNK 0.0650 @BOND 1 1 3 1 2 1 12 1 3 2 7 1 4 3 10 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF04174_H_8 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7390 1.6720 0.9510 C.3 1 UNK 0.1740 2 C1 1.9490 -0.0290 1.0850 C.3 1 UNK -0.0999 3 O -2.1660 0.3720 0.9210 O.3 1 UNK -0.3533 4 O1 1.6330 -2.5810 -2.2570 O.3 1 UNK -0.3582 5 C2 1.3800 -3.2030 -1.0000 C.3 1 UNK 0.1200 6 C3 1.8800 -2.3300 0.1410 C.3 1 UNK -0.0406 7 N 1.2310 -0.9420 0.0860 N.4 1 UNK 0.3924 8 C4 1.4050 -0.3570 -1.3210 C.3 1 UNK -0.0406 9 C5 0.9320 -1.3450 -2.3760 C.3 1 UNK 0.1200 10 C6 -0.8060 0.4110 0.5090 C.3 1 UNK 0.1202 11 C7 -0.2400 -0.9950 0.4920 C.3 1 UNK -0.0406 12 H 3.0270 0.0670 0.8840 H 1 UNK 0.0068 @BOND 1 1 3 1 2 2 7 1 3 2 12 1 4 3 10 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF04174_H_9 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.0910 -0.4600 -0.0930 O.3 1 UNK -0.3508 2 C 7.1380 -0.9920 -1.0150 C.3 1 UNK 0.1595 3 C1 5.8380 -0.1970 -0.9520 C.3 1 UNK 0.1047 4 N 5.3000 -0.2270 0.4150 N.3 1 UNK -0.2663 5 C2 6.2990 0.2910 1.3600 C.3 1 UNK 0.1047 6 C3 7.5900 -0.5150 1.2430 C.3 1 UNK 0.1595 7 C4 2.9930 -0.0620 -0.4020 C.3 1 UNK 0.1544 8 O1 1.7940 0.7060 -0.2730 O.3 1 UNK -0.3805 9 C5 4.0580 0.5390 0.5010 C.3 1 UNK 0.1044 10 H 0.8410 0.1820 -0.4340 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 7 8 1 9 7 9 1 10 8 10 1 @MOLECULE FDBF04175_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1840 1.5500 1.3980 C.3 1 UNK -0.0264 2 C1 -6.4480 0.5640 0.9330 C.3 1 UNK -0.0003 3 C2 -7.2370 -0.5060 0.1220 C.3 1 UNK -0.0000 4 C3 -7.3900 0.6130 -0.9470 C.3 1 UNK -0.0000 5 C4 -7.4280 1.5870 0.2730 C.3 1 UNK -0.0000 6 C5 -6.1390 0.7270 -1.8240 C.3 1 UNK -0.0000 7 C6 -4.9470 1.2040 -0.9850 C.3 1 UNK -0.0003 8 C7 -4.9880 0.6590 0.4550 C.3 1 UNK -0.0042 9 C8 -6.5100 -1.7710 -0.2830 C.3 1 UNK -0.0000 10 C9 -8.5520 -0.9210 0.7680 C.3 1 UNK -0.0000 11 H -3.1370 1.6380 1.0740 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 11 1 3 2 3 1 4 2 5 1 5 2 8 1 6 3 4 1 7 3 9 1 8 3 10 1 9 4 6 1 10 4 5 1 11 6 7 1 12 7 8 1 @MOLECULE FDBF04175_H_2 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.4480 0.5640 0.9330 C.3 1 UNK -0.0039 2 C1 -7.2370 -0.5060 0.1220 C.3 1 UNK -0.0003 3 C2 -7.3900 0.6130 -0.9470 C.3 1 UNK -0.0000 4 C3 -7.4280 1.5870 0.2730 C.3 1 UNK -0.0003 5 C4 -6.1390 0.7270 -1.8240 C.3 1 UNK -0.0003 6 C5 -4.9470 1.2040 -0.9850 C.3 1 UNK -0.0042 7 C6 -4.9880 0.6590 0.4550 C.3 1 UNK -0.0224 8 C7 -6.5100 -1.7710 -0.2830 C.3 1 UNK -0.0000 9 C8 -8.5520 -0.9210 0.7680 C.3 1 UNK -0.0000 10 H -4.4090 1.3020 1.1350 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 2 3 1 5 2 8 1 6 2 9 1 7 3 5 1 8 3 4 1 9 5 6 1 10 6 7 1 11 7 10 1 @MOLECULE FDBF04176_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S 7.1210 0.7270 -0.5330 S.3 1 UNK -0.0741 2 C 5.7100 -0.3230 -0.1170 C.3 1 UNK 0.1286 3 O 4.3040 1.6450 0.0860 O.2 1 UNK -0.2994 4 C1 4.4030 0.4420 -0.1550 C.2 1 UNK 0.1407 5 H 3.5130 -0.1490 -0.4150 H 1 UNK 0.1042 @BOND 1 1 2 1 2 2 4 1 3 3 4 2 4 4 5 1 @MOLECULE FDBF04177_H_10 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5970 -2.7670 1.2650 O.3 1 UNK -0.2220 2 C 1.9140 -1.5300 0.6220 C.3 1 UNK 0.1637 3 N 3.8480 -0.2800 -0.2990 N.3 1 UNK -0.2682 4 C1 5.2940 -0.2900 -0.5300 C.3 1 UNK 0.0897 5 C2 3.4300 -1.4860 0.4020 C.3 1 UNK 0.1051 6 C3 1.1270 -1.4590 -0.6930 C.3 1 UNK 0.0081 7 C4 3.4640 0.9160 0.4550 C.3 1 UNK 0.0897 8 H 0.0400 -1.4880 -0.5320 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 6 1 3 2 5 1 4 3 4 1 5 3 5 1 6 3 7 1 7 6 8 1 @MOLECULE FDBF04177_H_11 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5970 -2.7670 1.2650 O.3 1 UNK -0.2217 2 C 1.9140 -1.5300 0.6220 C.3 1 UNK 0.1679 3 N 3.8480 -0.2800 -0.2990 N.3 1 UNK -0.2734 4 C1 5.2940 -0.2900 -0.5300 C.3 1 UNK 0.0894 5 C2 3.4300 -1.4860 0.4020 C.3 1 UNK 0.1051 6 C3 1.1270 -1.4590 -0.6930 C.3 1 UNK 0.0370 7 C4 3.4640 0.9160 0.4550 C.3 1 UNK 0.0460 8 H 3.7070 1.8270 -0.1110 H 1 UNK 0.0495 @BOND 1 1 2 1 2 2 6 1 3 2 5 1 4 3 4 1 5 3 5 1 6 3 7 1 7 7 8 1 @MOLECULE FDBF04177_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1080 2.1910 0.4770 C.3 1 UNK 0.0631 2 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.2199 3 C1 -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0370 4 C2 1.1600 0.6860 0.5400 C.3 1 UNK 0.1211 5 O -0.1970 1.7070 2.2570 O.3 1 UNK -0.2216 6 C3 0.1790 0.4520 1.6910 C.3 1 UNK 0.1694 7 H 2.6020 3.1070 0.8180 H 1 UNK 0.0510 @BOND 1 1 7 1 2 1 2 1 3 2 4 1 4 3 6 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF04177_H_2 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1080 2.1910 0.4770 C.3 1 UNK 0.1143 2 N 2.5090 0.9730 1.0820 N.3 1 UNK -0.1584 3 C1 -1.0920 -0.3000 1.2370 C.3 1 UNK 0.0371 4 C2 1.1600 0.6860 0.5400 C.3 1 UNK 0.1280 5 S 3.5560 -0.3650 1.3920 S.O2 1 UNK 0.0229 6 O 2.7680 -1.4990 1.8370 O.2 1 UNK -0.1608 7 O1 4.6850 0.0760 2.1900 O.2 1 UNK -0.1608 8 O2 -0.1970 1.7070 2.2570 O.3 1 UNK -0.2216 9 C3 0.1790 0.4520 1.6910 C.3 1 UNK 0.1697 10 H 3.9390 -0.6070 0.3900 H 1 UNK 0.2296 @BOND 1 1 2 1 2 2 4 1 3 2 5 1 4 3 9 1 5 4 9 1 6 5 10 1 7 5 6 2 8 5 7 2 9 8 9 1 @MOLECULE FDBF04177_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0631 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2199 3 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1211 4 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2216 5 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1694 6 C3 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0370 7 H 7.8480 1.0520 -0.8480 H 1 UNK 0.0510 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 5 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF04177_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.0859 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2942 3 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1019 4 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2217 5 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1677 6 C3 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0370 7 H 8.1280 -1.9090 -0.3990 H 1 UNK 0.1234 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 3 5 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF04177_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9330 0.0270 -1.2390 C.3 1 UNK 0.1075 2 N 7.6920 -0.9300 -0.1490 N.3 1 UNK -0.2139 3 C1 6.2540 -1.0700 0.1360 C.3 1 UNK 0.1212 4 O 6.2200 -2.0100 -2.1620 O.3 1 UNK -0.2219 5 C2 5.4700 -1.8350 -0.9560 C.3 1 UNK 0.1651 6 C3 4.1510 -1.1020 -1.2740 C.3 1 UNK 0.0082 7 H 3.5550 -0.9970 -0.3560 H 1 UNK 0.0339 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 4 5 1 5 5 6 1 6 6 7 1 @MOLECULE FDBF04177_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4000 0.4480 -0.7480 C.3 1 UNK 0.1212 2 C1 0.6190 -1.0110 -1.3210 C.3 1 UNK 0.0082 3 N -2.7200 0.8500 -1.2860 N.3 1 UNK -0.2139 4 O -0.0170 0.8950 -2.6760 O.3 1 UNK -0.2219 5 C2 -0.5460 -0.1550 -1.8660 C.3 1 UNK 0.1651 6 C3 -3.0790 2.2410 -0.9060 C.3 1 UNK 0.1075 7 H 1.2970 -0.3990 -0.7080 H 1 UNK 0.0339 @BOND 1 1 5 1 2 1 3 1 3 2 5 1 4 2 7 1 5 3 6 1 6 4 5 1 @MOLECULE FDBF04177_H_7 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4000 0.4480 -0.7480 C.3 1 UNK 0.1019 2 C1 0.6190 -1.0110 -1.3210 C.3 1 UNK 0.0370 3 N -2.7200 0.8500 -1.2860 N.3 1 UNK -0.2942 4 O -0.0170 0.8950 -2.6760 O.3 1 UNK -0.2217 5 C2 -0.5460 -0.1550 -1.8660 C.3 1 UNK 0.1677 6 C3 -3.0790 2.2410 -0.9060 C.3 1 UNK 0.0859 7 H -3.5240 0.0990 -1.2920 H 1 UNK 0.1234 @BOND 1 1 5 1 2 1 3 1 3 2 5 1 4 3 7 1 5 3 6 1 6 4 5 1 @MOLECULE FDBF04177_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8420 -0.8540 0.9340 C.3 1 UNK 0.0082 2 O -5.0950 -0.4210 0.2210 O.3 1 UNK -0.2219 3 C1 -3.9060 0.2160 0.6960 C.3 1 UNK 0.1651 4 C2 -1.8480 2.9040 -0.9700 C.3 1 UNK 0.1075 5 C3 -3.4860 1.2700 -0.3320 C.3 1 UNK 0.1212 6 N -2.2550 1.9480 0.0510 N.3 1 UNK -0.2139 7 H -2.6580 -1.3880 -0.0100 H 1 UNK 0.0339 @BOND 1 1 7 1 2 1 3 1 3 2 3 1 4 3 5 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF04177_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5970 -2.7670 1.2650 O.3 1 UNK -0.2217 2 C 1.9140 -1.5300 0.6220 C.3 1 UNK 0.1677 3 N 3.8480 -0.2800 -0.2990 N.3 1 UNK -0.2942 4 C1 5.2940 -0.2900 -0.5300 C.3 1 UNK 0.0859 5 C2 3.4300 -1.4860 0.4020 C.3 1 UNK 0.1019 6 C3 1.1270 -1.4590 -0.6930 C.3 1 UNK 0.0370 7 H 3.5600 0.6180 0.2670 H 1 UNK 0.1234 @BOND 1 1 2 1 2 2 6 1 3 2 5 1 4 3 4 1 5 3 7 1 6 3 5 1 @MOLECULE FDBF04182_H_1 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4260 -3.2520 -0.0710 C.3 1 UNK 0.0459 2 O 4.5650 2.9790 -0.9780 O.3 1 UNK -0.2869 3 C1 4.5630 1.8680 -0.1850 C.ar 1 UNK 0.1914 4 C2 3.4790 0.9770 -0.1930 C.ar 1 UNK 0.0129 5 C3 2.3170 1.2450 -1.1100 C.3 1 UNK 0.0306 6 C4 1.0480 0.4610 -0.7340 C.3 1 UNK 0.0195 7 C5 1.3810 -1.0370 -0.5250 C.3 1 UNK 0.0618 8 N 0.1500 -1.8260 -0.2730 N.3 1 UNK -0.2775 9 C6 -0.8240 -1.6760 -1.3690 C.3 1 UNK 0.0718 10 C7 -1.2370 -0.2220 -1.5900 C.3 1 UNK 0.0174 11 C8 -0.0220 0.6690 -1.8140 C.3 1 UNK 0.0031 12 C9 2.3790 -1.1550 0.6520 C.3 1 UNK 0.0421 13 C10 3.5240 -0.1730 0.6100 C.ar 1 UNK -0.0217 14 C11 4.6380 -0.3910 1.4360 C.ar 1 UNK -0.0043 15 C12 5.7050 0.5070 1.4450 C.ar 1 UNK 0.0029 16 C13 5.6680 1.6350 0.6320 C.ar 1 UNK 0.0417 17 H -0.4940 -3.7830 0.2140 H 1 UNK 0.0495 @BOND 1 1 8 1 2 1 17 1 3 2 3 1 4 3 4 ar 5 3 16 ar 6 4 5 1 7 4 13 ar 8 5 6 1 9 6 11 1 10 6 7 1 11 7 8 1 12 7 12 1 13 8 9 1 14 9 10 1 15 10 11 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF04182_H_2 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4260 -3.2520 -0.0710 C.3 1 UNK 0.0896 2 O 4.5650 2.9790 -0.9780 O.3 1 UNK -0.2869 3 C1 4.5630 1.8680 -0.1850 C.ar 1 UNK 0.1914 4 C2 3.4790 0.9770 -0.1930 C.ar 1 UNK 0.0129 5 C3 2.3170 1.2450 -1.1100 C.3 1 UNK 0.0306 6 C4 1.0480 0.4610 -0.7340 C.3 1 UNK 0.0192 7 C5 1.3810 -1.0370 -0.5250 C.3 1 UNK 0.0621 8 N 0.1500 -1.8260 -0.2730 N.3 1 UNK -0.2727 9 C6 -0.8240 -1.6760 -1.3690 C.3 1 UNK 0.0678 10 C7 -1.2370 -0.2220 -1.5900 C.3 1 UNK -0.0063 11 C8 -0.0220 0.6690 -1.8140 C.3 1 UNK -0.0012 12 C9 2.3790 -1.1550 0.6520 C.3 1 UNK 0.0421 13 C10 3.5240 -0.1730 0.6100 C.ar 1 UNK -0.0217 14 C11 4.6380 -0.3910 1.4360 C.ar 1 UNK -0.0043 15 C12 5.7050 0.5070 1.4450 C.ar 1 UNK 0.0029 16 C13 5.6680 1.6350 0.6320 C.ar 1 UNK 0.0417 17 H -1.8170 0.1360 -0.7270 H 1 UNK 0.0329 @BOND 1 1 8 1 2 2 3 1 3 3 4 ar 4 3 16 ar 5 4 5 1 6 4 13 ar 7 5 6 1 8 6 11 1 9 6 7 1 10 7 8 1 11 7 12 1 12 8 9 1 13 9 10 1 14 10 11 1 15 10 17 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF04182_H_3 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5650 2.9790 -0.9780 O.3 1 UNK -0.2869 2 C 4.5630 1.8680 -0.1850 C.ar 1 UNK 0.1914 3 C1 3.4790 0.9770 -0.1930 C.ar 1 UNK 0.0129 4 C2 2.3170 1.2450 -1.1100 C.3 1 UNK 0.0306 5 C3 1.0480 0.4610 -0.7340 C.3 1 UNK 0.0193 6 C4 1.3810 -1.0370 -0.5250 C.3 1 UNK 0.0587 7 N 0.1500 -1.8260 -0.2730 N.3 1 UNK -0.2983 8 C5 -0.8240 -1.6760 -1.3690 C.3 1 UNK 0.0685 9 C6 -1.2370 -0.2220 -1.5900 C.3 1 UNK 0.0171 10 C7 -0.0220 0.6690 -1.8140 C.3 1 UNK 0.0031 11 C8 2.3790 -1.1550 0.6520 C.3 1 UNK 0.0418 12 C9 3.5240 -0.1730 0.6100 C.ar 1 UNK -0.0217 13 C10 4.6380 -0.3910 1.4360 C.ar 1 UNK -0.0043 14 C11 5.7050 0.5070 1.4450 C.ar 1 UNK 0.0029 15 C12 5.6680 1.6350 0.6320 C.ar 1 UNK 0.0417 16 H 0.3570 -2.8950 -0.1210 H 1 UNK 0.1232 @BOND 1 1 2 1 2 2 3 ar 3 2 15 ar 4 3 4 1 5 3 12 ar 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 6 11 1 11 7 8 1 12 7 16 1 13 8 9 1 14 9 10 1 15 11 12 1 16 12 13 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF04182_H_4 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5650 2.9790 -0.9780 O.3 1 UNK -0.2869 2 C 4.5630 1.8680 -0.1850 C.ar 1 UNK 0.1914 3 C1 3.4790 0.9770 -0.1930 C.ar 1 UNK 0.0129 4 C2 2.3170 1.2450 -1.1100 C.3 1 UNK 0.0307 5 C3 1.0480 0.4610 -0.7340 C.3 1 UNK 0.0206 6 C4 1.3810 -1.0370 -0.5250 C.3 1 UNK 0.0774 7 N 0.1500 -1.8260 -0.2730 N.3 1 UNK -0.2194 8 C5 -0.8240 -1.6760 -1.3690 C.3 1 UNK 0.0844 9 C6 -1.2370 -0.2220 -1.5900 C.3 1 UNK -0.0049 10 C7 -0.0220 0.6690 -1.8140 C.3 1 UNK -0.0011 11 C8 2.3790 -1.1550 0.6520 C.3 1 UNK 0.0435 12 C9 3.5240 -0.1730 0.6100 C.ar 1 UNK -0.0217 13 C10 4.6380 -0.3910 1.4360 C.ar 1 UNK -0.0043 14 C11 5.7050 0.5070 1.4450 C.ar 1 UNK 0.0029 15 C12 5.6680 1.6350 0.6320 C.ar 1 UNK 0.0417 16 H -1.8170 0.1360 -0.7270 H 1 UNK 0.0330 @BOND 1 1 2 1 2 2 3 ar 3 2 15 ar 4 3 4 1 5 3 12 ar 6 4 5 1 7 5 10 1 8 5 6 1 9 6 7 1 10 6 11 1 11 7 8 1 12 8 9 1 13 9 10 1 14 9 16 1 15 11 12 1 16 12 13 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF04186_H_10 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1290 -3.6930 0.2430 C.3 1 UNK 0.0352 2 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.2204 3 C1 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.1821 4 C2 -0.4000 -4.0840 0.1780 C.3 1 UNK -0.0263 5 C3 0.7650 -3.1860 -0.2880 C.3 1 UNK -0.0016 6 C4 0.8360 -3.0950 -1.8180 C.3 1 UNK -0.0002 7 H -1.3850 -3.5970 0.1180 H 1 UNK 0.0313 @BOND 1 1 5 1 2 1 3 1 3 2 3 1 4 4 5 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF04186_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3000 1.9630 -0.6960 C.3 1 UNK 0.0023 2 C1 -2.1640 2.5080 -1.8280 C.3 1 UNK 0.0001 3 O -1.0290 0.6130 2.0110 O.3 1 UNK -0.2277 4 C2 -0.7270 -0.0680 0.7940 C.3 1 UNK 0.1307 5 C3 -1.5800 0.4810 -0.3780 C.3 1 UNK 0.0285 6 H 0.3530 -0.0190 0.5870 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 5 1 3 3 4 1 4 4 5 1 5 4 6 1 @MOLECULE FDBF04186_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6590 1.3630 -0.2890 C.3 1 UNK 0.0352 2 C1 2.3630 2.5440 1.2050 C.3 1 UNK -0.0263 3 O 1.1070 0.4770 -2.4850 O.3 1 UNK -0.2204 4 C2 0.3750 0.2230 -1.2850 C.3 1 UNK 0.1821 5 C3 2.1390 1.4390 0.1480 C.3 1 UNK -0.0018 6 H 3.4110 2.8660 1.2980 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 5 1 3 2 5 1 4 2 6 1 5 3 4 1 @MOLECULE FDBF04186_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.5430 0.9410 1.2190 O.3 1 UNK -0.2208 2 C 6.3730 0.5890 -0.1500 C.3 1 UNK 0.1778 3 C1 5.2420 -0.4320 -0.2750 C.3 1 UNK 0.0107 4 C2 5.5640 -1.7000 0.5290 C.3 1 UNK -0.0016 5 C3 6.8280 -2.3980 0.0450 C.3 1 UNK -0.0002 6 H 4.2960 0.0160 0.0610 H 1 UNK 0.0341 @BOND 1 1 2 1 2 2 3 1 3 3 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF04186_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6690 1.3180 -0.7640 C.3 1 UNK -0.0199 2 C1 2.8670 -0.1200 -1.2790 C.3 1 UNK 0.0313 3 C2 1.8030 2.1300 -1.7460 C.3 1 UNK -0.0045 4 O 1.9700 -0.9440 0.8440 O.3 1 UNK -0.2204 5 C3 3.0560 -1.0710 -0.0800 C.3 1 UNK 0.1818 6 H 3.6240 1.8390 -0.6050 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 2 1 3 1 6 1 4 2 5 1 5 4 5 1 @MOLECULE FDBF04186_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.2560 -1.6130 0.4350 C.3 1 UNK 0.0026 2 C1 8.2040 -2.8010 0.4490 C.3 1 UNK 0.0001 3 O 3.5520 -1.3310 -0.1340 O.3 1 UNK -0.3820 4 C2 5.8260 -2.0430 0.1220 C.3 1 UNK 0.0317 5 C3 4.8650 -0.8620 0.1490 C.3 1 UNK 0.1372 6 H 2.7520 -0.5770 -0.1610 H 1 UNK 0.2104 @BOND 1 1 4 1 2 1 2 1 3 3 6 1 4 3 5 1 5 4 5 1 @MOLECULE FDBF04186_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8140 -3.1270 -0.5000 C.3 1 UNK -0.0263 2 C1 1.6330 -2.8410 0.7650 C.3 1 UNK -0.0020 3 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2204 4 C2 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1819 5 C3 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0304 6 C4 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0026 7 C5 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0026 8 H -0.2620 -3.1700 -0.2730 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 2 1 3 2 5 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF04186_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8140 -3.1270 -0.5000 C.3 1 UNK 0.0001 2 C1 1.6330 -2.8410 0.7650 C.3 1 UNK 0.0021 3 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2277 4 C2 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1306 5 C3 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0244 6 C4 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0022 7 C5 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0022 8 H 3.3990 -0.6850 -0.1540 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 5 1 3 3 4 1 4 4 8 1 5 4 5 1 6 5 6 1 7 5 7 1 @MOLECULE FDBF04186_H_8 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7430 1.7100 -1.8200 C.3 1 UNK -0.0014 2 C1 -4.4140 3.0480 -2.1530 C.3 1 UNK -0.0002 3 C2 -2.6190 1.4290 -2.8230 C.3 1 UNK -0.0002 4 C3 -3.2890 1.6590 -0.3430 C.3 1 UNK 0.0107 5 O -3.9570 1.7610 1.9710 O.3 1 UNK -0.2208 6 C4 -4.4530 1.8260 0.6380 C.3 1 UNK 0.1778 7 H -2.7710 0.7130 -0.1280 H 1 UNK 0.0341 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 4 7 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF04186_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1290 -3.6930 0.2430 C.3 1 UNK 0.0285 2 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.2277 3 C1 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.1307 4 C2 -0.4000 -4.0840 0.1780 C.3 1 UNK 0.0001 5 C3 0.7650 -3.1860 -0.2880 C.3 1 UNK 0.0022 6 C4 0.8360 -3.0950 -1.8180 C.3 1 UNK 0.0001 7 H 3.3160 -1.7700 0.2470 H 1 UNK 0.0661 @BOND 1 1 5 1 2 1 3 1 3 2 3 1 4 3 7 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF04188_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4860 9.2740 -0.3570 C.3 1 UNK 0.0593 2 C1 -4.6850 8.8210 -1.5040 C.3 1 UNK 0.0233 3 C2 -5.1470 8.3260 -0.1160 C.3 1 UNK 0.0233 4 C3 -3.8940 7.7990 0.6100 C.3 1 UNK 0.0934 5 N -2.8340 8.4530 -0.1340 N.am 1 UNK -0.2798 6 C4 -3.1580 9.0150 -1.4290 C.3 1 UNK 0.0934 7 C5 -1.5810 8.5320 0.3780 C.2 1 UNK 0.2213 8 O -1.2970 8.0160 1.4470 O.2 1 UNK -0.2752 9 H -0.5560 10.3500 -0.1400 H 1 UNK 0.0409 @BOND 1 1 9 1 2 1 7 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 7 am 9 7 8 2 @MOLECULE FDBF04188_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4860 9.2740 -0.3570 C.3 1 UNK 0.0593 2 C1 -4.6850 8.8210 -1.5040 C.3 1 UNK 0.0233 3 C2 -5.1470 8.3260 -0.1160 C.3 1 UNK 0.0233 4 C3 -3.8940 7.7990 0.6100 C.3 1 UNK 0.0934 5 N -2.8340 8.4530 -0.1340 N.am 1 UNK -0.2798 6 C4 -3.1580 9.0150 -1.4290 C.3 1 UNK 0.0934 7 C5 -1.5810 8.5320 0.3780 C.2 1 UNK 0.2213 8 O -1.2970 8.0160 1.4470 O.2 1 UNK -0.2752 9 H 0.4790 8.8920 0.0070 H 1 UNK 0.0409 @BOND 1 1 9 1 2 1 7 1 3 2 6 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 7 am 9 7 8 2 @MOLECULE FDBF04188_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.6130 -0.2920 -1.7070 C.3 1 UNK 0.0533 2 N 9.6970 -1.0700 -1.1420 N.am 1 UNK -0.2848 3 C1 10.1370 -2.2580 -1.8430 C.3 1 UNK 0.0931 4 C2 9.2840 -2.2240 -3.1250 C.3 1 UNK 0.0229 5 C3 8.4910 -0.8990 -3.1190 C.3 1 UNK 0.0172 6 C4 10.2700 -0.6850 0.0210 C.2 1 UNK 0.2258 7 O 9.8950 0.3040 0.6290 O.2 1 UNK -0.2749 8 C5 11.4010 -1.4760 0.6270 C.3 1 UNK 0.0948 9 H 7.6750 -0.4690 -1.1600 H 1 UNK 0.0525 @BOND 1 1 5 1 2 1 9 1 3 1 2 1 4 2 3 1 5 2 6 am 6 3 4 1 7 4 5 1 8 6 8 1 9 6 7 2 @MOLECULE FDBF04188_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.6130 -0.2920 -1.7070 C.3 1 UNK 0.0934 2 N 9.6970 -1.0700 -1.1420 N.am 1 UNK -0.2798 3 C1 10.1370 -2.2580 -1.8430 C.3 1 UNK 0.0934 4 C2 9.2840 -2.2240 -3.1250 C.3 1 UNK 0.0233 5 C3 8.4910 -0.8990 -3.1190 C.3 1 UNK 0.0233 6 C4 10.2700 -0.6850 0.0210 C.2 1 UNK 0.2213 7 O 9.8950 0.3040 0.6290 O.2 1 UNK -0.2752 8 C5 11.4010 -1.4760 0.6270 C.3 1 UNK 0.0593 9 H 11.2020 -2.5580 0.6170 H 1 UNK 0.0409 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 2 6 am 5 3 4 1 6 4 5 1 7 6 8 1 8 6 7 2 9 8 9 1 @MOLECULE FDBF04188_H_5 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -16.4590 -8.0940 -10.7840 C.3 1 UNK 0.0233 2 C1 -15.4430 -9.1290 -10.3050 C.3 1 UNK 0.0233 3 C2 -15.3750 -10.1200 -11.4680 C.3 1 UNK 0.0934 4 N -15.9490 -9.4210 -12.6130 N.am 1 UNK -0.2798 5 C3 -16.1580 -8.0090 -12.2800 C.3 1 UNK 0.0934 6 C4 -16.5180 -9.9330 -13.7550 C.2 1 UNK 0.2213 7 O -16.9900 -9.1620 -14.6040 O.2 1 UNK -0.2752 8 C5 -16.5220 -11.4600 -14.0980 C.3 1 UNK 0.0593 9 H -16.8870 -12.1500 -13.3230 H 1 UNK 0.0409 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 am 6 4 5 1 7 6 7 2 8 6 8 1 9 8 9 1 @MOLECULE FDBF04189_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9010 2.7240 -0.5350 N.ar 1 UNK -0.2222 2 C 2.5680 1.4250 -0.6890 C.ar 1 UNK 0.1053 3 C1 1.3210 0.9130 -0.3930 C.ar 1 UNK 0.0722 4 C2 0.4000 1.8230 0.0850 C.ar 1 UNK 0.2244 5 N1 0.6650 3.1340 0.2640 N.ar 1 UNK -0.1895 6 C3 1.9160 3.5100 -0.0610 C.ar 1 UNK 0.2015 7 Br -0.0650 -5.0070 -1.1450 Br 1 UNK -0.0490 8 C4 0.3630 -3.1810 -0.9130 C.ar 1 UNK 0.0346 9 C5 0.8830 -2.7350 0.3020 C.ar 1 UNK 0.0067 10 C6 1.1980 -1.3870 0.4730 C.ar 1 UNK 0.0007 11 C7 0.9940 -0.4850 -0.5710 C.ar 1 UNK 0.0060 12 C8 0.4740 -0.9310 -1.7860 C.ar 1 UNK 0.0007 13 C9 0.1590 -2.2790 -1.9570 C.ar 1 UNK 0.0067 14 O -0.8680 1.4170 0.4080 O.3 1 UNK -0.4919 15 H -1.5540 2.1910 0.7840 H 1 UNK 0.2938 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 11 1 5 3 4 ar 6 4 5 ar 7 4 14 1 8 5 6 ar 9 7 8 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF04189_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.1189 2 C1 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.1014 3 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.2332 4 C2 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.1175 5 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2317 6 C3 -0.2330 -1.6720 0.1580 C.ar 1 UNK 0.0000 7 C4 0.5820 -2.8060 0.1930 C.ar 1 UNK 0.0015 8 C5 1.9710 -2.6650 0.2450 C.ar 1 UNK 0.0192 9 C6 2.5390 -1.3880 0.2330 C.ar 1 UNK 0.0015 10 C7 1.7210 -0.2560 0.2010 C.ar 1 UNK 0.0000 11 C8 0.3300 -0.3930 0.1780 C.ar 1 UNK 0.0000 12 H 3.5200 -7.0200 0.5110 H 1 UNK 0.1047 @BOND 1 1 2 ar 2 1 5 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 12 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF04189_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.1197 2 C1 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.1022 3 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.2224 4 C2 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.1990 5 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2209 6 C3 -0.2330 -1.6720 0.1580 C.ar 1 UNK -0.0083 7 C4 0.5820 -2.8060 0.1930 C.ar 1 UNK 0.0009 8 C5 1.9710 -2.6650 0.2450 C.ar 1 UNK 0.0192 9 C6 2.5390 -1.3880 0.2330 C.ar 1 UNK 0.0009 10 C7 1.7210 -0.2560 0.2010 C.ar 1 UNK -0.0083 11 C8 0.3300 -0.3930 0.1780 C.ar 1 UNK -0.0451 12 H -0.3160 0.4970 0.1770 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 5 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 @MOLECULE FDBF04190_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.1109 2 C1 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.0572 3 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.2358 4 C2 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.1564 5 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2266 6 C3 4.1300 -8.5400 -1.6050 C.3 1 UNK 0.0237 7 C4 4.7060 -8.0020 -0.2770 C.3 1 UNK 0.0294 8 C5 3.5230 -7.4460 0.5370 C.3 1 UNK 0.1342 9 N2 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2671 10 C6 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0943 11 C7 1.1480 -7.9800 0.4170 C.2 1 UNK 0.3032 12 O 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2649 13 H 2.1950 -2.9730 0.2630 H 1 UNK 0.0852 @BOND 1 1 2 ar 2 1 5 ar 3 2 13 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 6 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 11 am 14 11 12 2 @MOLECULE FDBF04190_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.1209 2 C1 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.1209 3 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.2259 4 C2 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.1572 5 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2259 6 C3 4.1300 -8.5400 -1.6050 C.3 1 UNK 0.0237 7 C4 4.7060 -8.0020 -0.2770 C.3 1 UNK 0.0294 8 C5 3.5230 -7.4460 0.5370 C.3 1 UNK 0.1335 9 N2 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2774 10 C6 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0936 11 C7 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2040 12 O 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2793 13 H 0.2860 -8.4600 -0.0690 H 1 UNK 0.1254 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 6 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 11 am 13 11 13 1 14 11 12 2 @MOLECULE FDBF04190_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9870 4.6380 -1.1070 C.2 1 UNK 0.2040 2 N -7.1790 4.8720 -1.7620 N.am 1 UNK -0.2774 3 C1 -7.7150 6.1570 -2.1880 C.3 1 UNK 0.0936 4 C2 -9.1120 5.8510 -2.7060 C.3 1 UNK 0.0237 5 C3 -9.4830 4.5730 -1.9580 C.3 1 UNK 0.0294 6 C4 -8.1610 3.8040 -1.9030 C.3 1 UNK 0.1335 7 O -5.6300 3.4770 -0.9010 O.2 1 UNK -0.2793 8 C5 -8.1490 1.7230 -4.8660 C.ar 1 UNK 0.1209 9 C6 -6.9610 2.3900 -5.0640 C.ar 1 UNK 0.1209 10 N1 -6.8060 3.1700 -3.9530 N.ar 1 UNK -0.2259 11 C7 -7.9150 3.0170 -3.1560 C.ar 1 UNK 0.1572 12 N2 -8.7090 2.1010 -3.6640 N.ar 1 UNK -0.2259 13 H -5.3670 5.5090 -0.8470 H 1 UNK 0.1254 @BOND 1 1 2 am 2 1 7 2 3 1 13 1 4 2 3 1 5 2 6 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 11 1 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF04190_H_4 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9870 4.6380 -1.1070 C.2 1 UNK 0.3032 2 N -7.1790 4.8720 -1.7620 N.am 1 UNK -0.2671 3 C1 -7.7150 6.1570 -2.1880 C.3 1 UNK 0.0943 4 C2 -9.1120 5.8510 -2.7060 C.3 1 UNK 0.0237 5 C3 -9.4830 4.5730 -1.9580 C.3 1 UNK 0.0294 6 C4 -8.1610 3.8040 -1.9030 C.3 1 UNK 0.1342 7 O -5.6300 3.4770 -0.9010 O.2 1 UNK -0.2649 8 C5 -8.1490 1.7230 -4.8660 C.ar 1 UNK 0.0572 9 C6 -6.9610 2.3900 -5.0640 C.ar 1 UNK 0.1109 10 N1 -6.8060 3.1700 -3.9530 N.ar 1 UNK -0.2266 11 C7 -7.9150 3.0170 -3.1560 C.ar 1 UNK 0.1564 12 N2 -8.7090 2.1010 -3.6640 N.ar 1 UNK -0.2358 13 H -8.5930 0.9890 -5.5550 H 1 UNK 0.0852 @BOND 1 1 2 am 2 1 7 2 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 11 1 9 8 13 1 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF04191_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.1194 2 C1 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.1018 3 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.2275 4 C2 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.1571 5 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2260 6 C3 -0.2330 -1.6720 0.1580 C.ar 1 UNK -0.0083 7 C4 0.5820 -2.8060 0.1930 C.ar 1 UNK 0.0009 8 C5 1.9710 -2.6650 0.2450 C.ar 1 UNK 0.0192 9 C6 2.5390 -1.3880 0.2330 C.ar 1 UNK 0.0009 10 C7 1.7210 -0.2560 0.2010 C.ar 1 UNK -0.0083 11 C8 0.3300 -0.3930 0.1780 C.ar 1 UNK -0.0451 12 C9 4.1300 -8.5400 -1.6050 C.3 1 UNK 0.0237 13 C10 4.7060 -8.0020 -0.2770 C.3 1 UNK 0.0294 14 C11 3.5230 -7.4460 0.5370 C.3 1 UNK 0.1342 15 N2 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2671 16 C12 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0943 17 C13 1.1480 -7.9800 0.4170 C.2 1 UNK 0.3032 18 O 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2649 19 H -0.3160 0.4970 0.1770 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 5 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 14 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 19 1 15 12 16 1 16 12 13 1 17 13 14 1 18 14 15 1 19 15 16 1 20 15 17 am 21 17 18 2 @MOLECULE FDBF04191_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.1194 2 C1 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.1018 3 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.2275 4 C2 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.1571 5 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2260 6 C3 -0.2330 -1.6720 0.1580 C.ar 1 UNK 0.0000 7 C4 0.5820 -2.8060 0.1930 C.ar 1 UNK 0.0015 8 C5 1.9710 -2.6650 0.2450 C.ar 1 UNK 0.0192 9 C6 2.5390 -1.3880 0.2330 C.ar 1 UNK 0.0015 10 C7 1.7210 -0.2560 0.2010 C.ar 1 UNK 0.0000 11 C8 0.3300 -0.3930 0.1780 C.ar 1 UNK 0.0000 12 C9 4.1300 -8.5400 -1.6050 C.3 1 UNK 0.0237 13 C10 4.7060 -8.0020 -0.2770 C.3 1 UNK 0.0294 14 C11 3.5230 -7.4460 0.5370 C.3 1 UNK 0.1335 15 N2 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2774 16 C12 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0936 17 C13 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2040 18 O 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2793 19 H 0.2860 -8.4600 -0.0690 H 1 UNK 0.1254 @BOND 1 1 2 ar 2 1 5 ar 3 2 8 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 14 1 8 6 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 16 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 15 17 am 20 17 19 1 21 17 18 2 @MOLECULE FDBF04192_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0370 -8.6410 -0.2510 C.3 1 UNK 0.0593 2 C1 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.1209 3 C2 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.1209 4 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.2259 5 C3 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.1572 6 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2259 7 C4 4.1300 -8.5400 -1.6050 C.3 1 UNK 0.0237 8 C5 4.7060 -8.0020 -0.2770 C.3 1 UNK 0.0294 9 C6 3.5230 -7.4460 0.5370 C.3 1 UNK 0.1337 10 N2 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2745 11 C7 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0938 12 C8 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2216 13 O 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2752 14 H -0.0730 -9.7010 0.0400 H 1 UNK 0.0409 @BOND 1 1 14 1 2 1 12 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 9 1 9 7 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 12 am 15 12 13 2 @MOLECULE FDBF04192_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0370 -8.6410 -0.2510 C.3 1 UNK 0.0593 2 C1 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.1209 3 C2 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.1209 4 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.2259 5 C3 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.1572 6 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2259 7 C4 4.1300 -8.5400 -1.6050 C.3 1 UNK 0.0237 8 C5 4.7060 -8.0020 -0.2770 C.3 1 UNK 0.0294 9 C6 3.5230 -7.4460 0.5370 C.3 1 UNK 0.1337 10 N2 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2745 11 C7 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0938 12 C8 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2216 13 O 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2752 14 H -0.9470 -8.1250 0.0890 H 1 UNK 0.0409 @BOND 1 1 14 1 2 1 12 1 3 2 3 ar 4 2 6 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 9 1 9 7 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 12 am 15 12 13 2 @MOLECULE FDBF04192_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0370 -8.6410 -0.2510 C.3 1 UNK 0.0948 2 C1 4.2380 -3.8460 0.3390 C.ar 1 UNK 0.1109 3 C2 2.8410 -3.8620 0.3150 C.ar 1 UNK 0.0572 4 N 2.4240 -5.1400 0.3700 N.ar 1 UNK -0.2358 5 C3 3.5140 -5.9220 0.4450 C.ar 1 UNK 0.1564 6 N1 4.6070 -5.1400 0.4200 N.ar 1 UNK -0.2266 7 C4 4.1300 -8.5400 -1.6050 C.3 1 UNK 0.0237 8 C5 4.7060 -8.0020 -0.2770 C.3 1 UNK 0.0294 9 C6 3.5230 -7.4460 0.5370 C.3 1 UNK 0.1337 10 N2 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2743 11 C7 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0938 12 C8 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2264 13 O 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2748 14 H 2.1950 -2.9730 0.2630 H 1 UNK 0.0852 @BOND 1 1 12 1 2 2 3 ar 3 2 6 ar 4 3 14 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 9 1 9 7 11 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 12 am 15 12 13 2 @MOLECULE FDBF04192_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -16.4590 -8.0940 -10.7840 C.3 1 UNK 0.0294 2 C1 -15.4430 -9.1290 -10.3050 C.3 1 UNK 0.0237 3 C2 -15.3750 -10.1200 -11.4680 C.3 1 UNK 0.0938 4 N -15.9490 -9.4210 -12.6130 N.am 1 UNK -0.2745 5 C3 -16.1580 -8.0090 -12.2800 C.3 1 UNK 0.1337 6 C4 -16.5180 -9.9330 -13.7550 C.2 1 UNK 0.2216 7 O -16.9900 -9.1620 -14.6040 O.2 1 UNK -0.2752 8 C5 -16.5220 -11.4600 -14.0980 C.3 1 UNK 0.0593 9 N1 -14.4170 -6.2710 -11.7340 N.ar 1 UNK -0.2259 10 C6 -13.2830 -5.7970 -12.3450 C.ar 1 UNK 0.1209 11 C7 -13.0870 -6.4550 -13.5410 C.ar 1 UNK 0.1209 12 N2 -14.1290 -7.3430 -13.6540 N.ar 1 UNK -0.2259 13 C8 -14.9170 -7.1960 -12.5370 C.ar 1 UNK 0.1572 14 H -16.8870 -12.1500 -13.3230 H 1 UNK 0.0409 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 am 6 4 5 1 7 5 13 1 8 6 7 2 9 6 8 1 10 8 14 1 11 9 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04192_H_5 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -16.4590 -8.0940 -10.7840 C.3 1 UNK 0.0294 2 C1 -15.4430 -9.1290 -10.3050 C.3 1 UNK 0.0237 3 C2 -15.3750 -10.1200 -11.4680 C.3 1 UNK 0.0938 4 N -15.9490 -9.4210 -12.6130 N.am 1 UNK -0.2745 5 C3 -16.1580 -8.0090 -12.2800 C.3 1 UNK 0.1337 6 C4 -16.5180 -9.9330 -13.7550 C.2 1 UNK 0.2216 7 O -16.9900 -9.1620 -14.6040 O.2 1 UNK -0.2752 8 C5 -16.5220 -11.4600 -14.0980 C.3 1 UNK 0.0593 9 N1 -14.4170 -6.2710 -11.7340 N.ar 1 UNK -0.2259 10 C6 -13.2830 -5.7970 -12.3450 C.ar 1 UNK 0.1209 11 C7 -13.0870 -6.4550 -13.5410 C.ar 1 UNK 0.1209 12 N2 -14.1290 -7.3430 -13.6540 N.ar 1 UNK -0.2259 13 C8 -14.9170 -7.1960 -12.5370 C.ar 1 UNK 0.1572 14 H -15.5630 -11.7720 -14.5360 H 1 UNK 0.0409 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 am 6 4 5 1 7 5 13 1 8 6 7 2 9 6 8 1 10 8 14 1 11 9 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04192_H_6 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -16.4590 -8.0940 -10.7840 C.3 1 UNK 0.0294 2 C1 -15.4430 -9.1290 -10.3050 C.3 1 UNK 0.0237 3 C2 -15.3750 -10.1200 -11.4680 C.3 1 UNK 0.0938 4 N -15.9490 -9.4210 -12.6130 N.am 1 UNK -0.2743 5 C3 -16.1580 -8.0090 -12.2800 C.3 1 UNK 0.1337 6 C4 -16.5180 -9.9330 -13.7550 C.2 1 UNK 0.2264 7 O -16.9900 -9.1620 -14.6040 O.2 1 UNK -0.2748 8 C5 -16.5220 -11.4600 -14.0980 C.3 1 UNK 0.0948 9 N1 -14.4170 -6.2710 -11.7340 N.ar 1 UNK -0.2358 10 C6 -13.2830 -5.7970 -12.3450 C.ar 1 UNK 0.0572 11 C7 -13.0870 -6.4550 -13.5410 C.ar 1 UNK 0.1109 12 N2 -14.1290 -7.3430 -13.6540 N.ar 1 UNK -0.2266 13 C8 -14.9170 -7.1960 -12.5370 C.ar 1 UNK 0.1564 14 H -12.6460 -5.0150 -11.9060 H 1 UNK 0.0852 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 am 6 4 5 1 7 5 13 1 8 6 7 2 9 6 8 1 10 9 13 ar 11 9 10 ar 12 10 11 ar 13 10 14 1 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04193_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0370 -8.6410 -0.2510 C.3 1 UNK 0.0547 2 C1 1.1530 -10.9210 -0.3050 C.3 1 UNK 0.0002 3 C2 -0.0870 -10.1350 0.1590 C.3 1 UNK 0.0046 4 C3 -0.2560 -10.2850 1.6830 C.3 1 UNK 0.0002 5 C4 4.1300 -8.5400 -1.6050 C.3 1 UNK 0.0233 6 C5 4.7060 -8.0020 -0.2770 C.3 1 UNK 0.0233 7 C6 3.5230 -7.4460 0.5370 C.3 1 UNK 0.0934 8 N 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2798 9 C7 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0934 10 C8 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2212 11 O 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2752 12 H -0.9470 -8.1250 0.0890 H 1 UNK 0.0408 @BOND 1 1 12 1 2 1 3 1 3 1 10 1 4 2 3 1 5 3 4 1 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 10 am 12 10 11 2 @MOLECULE FDBF04193_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6190 -0.3160 1.7080 C.3 1 UNK 0.0533 2 N -9.7030 -1.0890 1.1350 N.am 1 UNK -0.2848 3 C1 -10.1380 -2.2880 1.8210 C.3 1 UNK 0.0931 4 C2 -9.2830 -2.2680 3.1020 C.3 1 UNK 0.0229 5 C3 -8.4930 -0.9420 3.1120 C.3 1 UNK 0.0172 6 C4 -10.2800 -0.6900 -0.0210 C.2 1 UNK 0.2253 7 O -9.9080 0.3080 -0.6170 O.2 1 UNK -0.2749 8 C5 -11.4100 -1.4750 -0.6340 C.3 1 UNK 0.0853 9 C6 -12.7950 -1.1400 -0.0390 C.3 1 UNK 0.0091 10 C7 -12.9090 -1.5560 1.4390 C.3 1 UNK 0.0005 11 C8 -13.0920 0.3650 -0.1850 C.3 1 UNK 0.0005 12 H -7.6820 -0.4830 1.1570 H 1 UNK 0.0525 @BOND 1 1 2 1 2 1 12 1 3 1 5 1 4 2 6 am 5 2 3 1 6 3 4 1 7 4 5 1 8 6 8 1 9 6 7 2 10 8 9 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF04193_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6190 -0.3160 1.7080 C.3 1 UNK 0.0934 2 N -9.7030 -1.0890 1.1350 N.am 1 UNK -0.2798 3 C1 -10.1380 -2.2880 1.8210 C.3 1 UNK 0.0934 4 C2 -9.2830 -2.2680 3.1020 C.3 1 UNK 0.0233 5 C3 -8.4930 -0.9420 3.1120 C.3 1 UNK 0.0233 6 C4 -10.2800 -0.6900 -0.0210 C.2 1 UNK 0.2212 7 O -9.9080 0.3080 -0.6170 O.2 1 UNK -0.2752 8 C5 -11.4100 -1.4750 -0.6340 C.3 1 UNK 0.0547 9 C6 -12.7950 -1.1400 -0.0390 C.3 1 UNK 0.0046 10 C7 -12.9090 -1.5560 1.4390 C.3 1 UNK 0.0002 11 C8 -13.0920 0.3650 -0.1850 C.3 1 UNK 0.0002 12 H -11.2090 -2.5570 -0.6390 H 1 UNK 0.0408 @BOND 1 1 2 1 2 1 5 1 3 2 6 am 4 2 3 1 5 3 4 1 6 4 5 1 7 6 8 1 8 6 7 2 9 8 12 1 10 8 9 1 11 9 11 1 12 9 10 1 @MOLECULE FDBF04193_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -16.4590 -8.0940 -10.7840 C.3 1 UNK 0.0233 2 C1 -15.4430 -9.1290 -10.3050 C.3 1 UNK 0.0233 3 C2 -15.3750 -10.1200 -11.4680 C.3 1 UNK 0.0934 4 N -15.9490 -9.4210 -12.6130 N.am 1 UNK -0.2798 5 C3 -16.1580 -8.0090 -12.2800 C.3 1 UNK 0.0934 6 C4 -16.5180 -9.9330 -13.7550 C.2 1 UNK 0.2212 7 O -16.9900 -9.1620 -14.6040 O.2 1 UNK -0.2752 8 C5 -16.5220 -11.4600 -14.0980 C.3 1 UNK 0.0547 9 C6 -17.0360 -12.4310 -13.0070 C.3 1 UNK 0.0046 10 C7 -17.3260 -13.8370 -13.5540 C.3 1 UNK 0.0002 11 C8 -18.3200 -11.9060 -12.3480 C.3 1 UNK 0.0002 12 H -15.5630 -11.7720 -14.5360 H 1 UNK 0.0408 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 am 6 4 5 1 7 6 7 2 8 6 8 1 9 8 12 1 10 8 9 1 11 9 10 1 12 9 11 1 @MOLECULE FDBF04194_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0370 -8.6410 -0.2510 C.3 1 UNK 0.1504 2 C1 -2.3080 -8.3960 -0.3500 C.2 1 UNK 0.3202 3 O -2.3470 -9.3160 -1.2010 O.2 1 UNK -0.2633 4 N -1.2400 -7.9590 0.1990 N.am 1 UNK -0.1945 5 C2 4.1300 -8.5400 -1.6050 C.3 1 UNK 0.0233 6 C3 4.7060 -8.0020 -0.2770 C.3 1 UNK 0.0233 7 C4 3.5230 -7.4460 0.5370 C.3 1 UNK 0.0935 8 N1 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2784 9 C5 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0935 10 C6 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2415 11 O1 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2734 12 H -0.0730 -9.7010 0.0400 H 1 UNK 0.0640 @BOND 1 1 12 1 2 1 4 1 3 1 10 1 4 2 3 2 5 2 4 am 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 10 am 12 10 11 2 @MOLECULE FDBF04194_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0370 -8.6410 -0.2510 C.3 1 UNK 0.1995 2 C1 -2.3080 -8.3960 -0.3500 C.2 1 UNK 0.2199 3 O -2.3470 -9.3160 -1.2010 O.2 1 UNK -0.2777 4 N -1.2400 -7.9590 0.1990 N.am 1 UNK -0.1988 5 C2 4.1300 -8.5400 -1.6050 C.3 1 UNK 0.0233 6 C3 4.7060 -8.0020 -0.2770 C.3 1 UNK 0.0233 7 C4 3.5230 -7.4460 0.5370 C.3 1 UNK 0.0935 8 N1 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2781 9 C5 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0935 10 C6 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2478 11 O1 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2729 12 H -3.2600 -7.9310 -0.0540 H 1 UNK 0.1269 @BOND 1 1 4 1 2 1 10 1 3 2 3 2 4 2 12 1 5 2 4 am 6 5 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 10 am 12 10 11 2 @MOLECULE FDBF04194_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0370 -8.6410 -0.2510 C.3 1 UNK 0.2003 2 C1 -2.3080 -8.3960 -0.3500 C.2 1 UNK 0.3206 3 O -2.3470 -9.3160 -1.2010 O.2 1 UNK -0.2633 4 N -1.2400 -7.9590 0.1990 N.am 1 UNK -0.1878 5 C2 4.1300 -8.5400 -1.6050 C.3 1 UNK 0.0229 6 C3 4.7060 -8.0020 -0.2770 C.3 1 UNK 0.0172 7 C4 3.5230 -7.4460 0.5370 C.3 1 UNK 0.0534 8 N1 2.3830 -8.0350 -0.1400 N.am 1 UNK -0.2834 9 C5 2.6070 -8.6790 -1.4180 C.3 1 UNK 0.0931 10 C6 1.1480 -7.9800 0.4170 C.2 1 UNK 0.2475 11 O1 0.9530 -7.4020 1.4750 O.2 1 UNK -0.2730 12 H 3.5170 -6.3480 0.4700 H 1 UNK 0.0525 @BOND 1 1 4 1 2 1 10 1 3 2 3 2 4 2 4 am 5 5 9 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 12 1 10 8 9 1 11 8 10 am 12 10 11 2 @MOLECULE FDBF04195_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4860 9.2740 -0.3570 C.3 1 UNK 0.0593 2 C1 -4.4930 4.1940 0.2490 C.ar 1 UNK 0.1194 3 C2 -3.0980 4.2440 0.3070 C.ar 1 UNK 0.1018 4 N -2.7200 5.5300 0.4340 N.ar 1 UNK -0.2275 5 C3 -3.8330 6.2810 0.4690 C.ar 1 UNK 0.1571 6 N1 -4.9020 5.4730 0.3550 N.ar 1 UNK -0.2260 7 C4 0.0110 2.0900 0.2540 C.ar 1 UNK 0.0000 8 C5 -0.8160 3.2170 0.2880 C.ar 1 UNK 0.0015 9 C6 -2.2050 3.0650 0.2410 C.ar 1 UNK 0.0192 10 C7 -2.7580 1.7860 0.1330 C.ar 1 UNK 0.0015 11 C8 -1.9290 0.6620 0.1020 C.ar 1 UNK 0.0000 12 C9 -0.5410 0.8080 0.1770 C.ar 1 UNK 0.0000 13 C10 -4.6850 8.8210 -1.5040 C.3 1 UNK 0.0237 14 C11 -5.1470 8.3260 -0.1160 C.3 1 UNK 0.0294 15 C12 -3.8940 7.7990 0.6100 C.3 1 UNK 0.1337 16 N2 -2.8340 8.4530 -0.1340 N.am 1 UNK -0.2745 17 C13 -3.1580 9.0150 -1.4290 C.3 1 UNK 0.0938 18 C14 -1.5810 8.5320 0.3780 C.2 1 UNK 0.2216 19 O -1.2970 8.0160 1.4470 O.2 1 UNK -0.2752 20 H -0.5560 10.3500 -0.1400 H 1 UNK 0.0409 @BOND 1 1 20 1 2 1 18 1 3 2 3 ar 4 2 6 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 15 1 10 7 12 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 17 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 16 18 am 22 18 19 2 @MOLECULE FDBF04195_H_2 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4860 9.2740 -0.3570 C.3 1 UNK 0.0593 2 C1 -4.4930 4.1940 0.2490 C.ar 1 UNK 0.1194 3 C2 -3.0980 4.2440 0.3070 C.ar 1 UNK 0.1018 4 N -2.7200 5.5300 0.4340 N.ar 1 UNK -0.2275 5 C3 -3.8330 6.2810 0.4690 C.ar 1 UNK 0.1571 6 N1 -4.9020 5.4730 0.3550 N.ar 1 UNK -0.2260 7 C4 0.0110 2.0900 0.2540 C.ar 1 UNK 0.0000 8 C5 -0.8160 3.2170 0.2880 C.ar 1 UNK 0.0015 9 C6 -2.2050 3.0650 0.2410 C.ar 1 UNK 0.0192 10 C7 -2.7580 1.7860 0.1330 C.ar 1 UNK 0.0015 11 C8 -1.9290 0.6620 0.1020 C.ar 1 UNK 0.0000 12 C9 -0.5410 0.8080 0.1770 C.ar 1 UNK 0.0000 13 C10 -4.6850 8.8210 -1.5040 C.3 1 UNK 0.0237 14 C11 -5.1470 8.3260 -0.1160 C.3 1 UNK 0.0294 15 C12 -3.8940 7.7990 0.6100 C.3 1 UNK 0.1337 16 N2 -2.8340 8.4530 -0.1340 N.am 1 UNK -0.2745 17 C13 -3.1580 9.0150 -1.4290 C.3 1 UNK 0.0938 18 C14 -1.5810 8.5320 0.3780 C.2 1 UNK 0.2216 19 O -1.2970 8.0160 1.4470 O.2 1 UNK -0.2752 20 H 0.4790 8.8920 0.0070 H 1 UNK 0.0409 @BOND 1 1 20 1 2 1 18 1 3 2 3 ar 4 2 6 ar 5 3 9 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 15 1 10 7 12 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 17 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 16 18 am 22 18 19 2 @MOLECULE FDBF04195_H_3 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4860 9.2740 -0.3570 C.3 1 UNK 0.0948 2 C1 -4.4930 4.1940 0.2490 C.ar 1 UNK 0.1194 3 C2 -3.0980 4.2440 0.3070 C.ar 1 UNK 0.1018 4 N -2.7200 5.5300 0.4340 N.ar 1 UNK -0.2275 5 C3 -3.8330 6.2810 0.4690 C.ar 1 UNK 0.1571 6 N1 -4.9020 5.4730 0.3550 N.ar 1 UNK -0.2260 7 C4 0.0110 2.0900 0.2540 C.ar 1 UNK -0.0083 8 C5 -0.8160 3.2170 0.2880 C.ar 1 UNK 0.0009 9 C6 -2.2050 3.0650 0.2410 C.ar 1 UNK 0.0192 10 C7 -2.7580 1.7860 0.1330 C.ar 1 UNK 0.0009 11 C8 -1.9290 0.6620 0.1020 C.ar 1 UNK -0.0083 12 C9 -0.5410 0.8080 0.1770 C.ar 1 UNK -0.0451 13 C10 -4.6850 8.8210 -1.5040 C.3 1 UNK 0.0237 14 C11 -5.1470 8.3260 -0.1160 C.3 1 UNK 0.0294 15 C12 -3.8940 7.7990 0.6100 C.3 1 UNK 0.1337 16 N2 -2.8340 8.4530 -0.1340 N.am 1 UNK -0.2743 17 C13 -3.1580 9.0150 -1.4290 C.3 1 UNK 0.0938 18 C14 -1.5810 8.5320 0.3780 C.2 1 UNK 0.2264 19 O -1.2970 8.0160 1.4470 O.2 1 UNK -0.2748 20 H 0.1050 -0.0830 0.1780 H 1 UNK 0.0630 @BOND 1 1 18 1 2 2 3 ar 3 2 6 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 15 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 20 1 16 13 17 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 16 18 am 22 18 19 2 @MOLECULE FDBF04199_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2340 1.8720 0.2850 O.3 1 UNK -0.4346 2 C 2.6070 0.6800 0.0920 C.ar 1 UNK 0.1764 3 C1 1.2420 0.4750 0.0830 C.ar 1 UNK 0.0402 4 C2 0.8000 -0.8230 -0.1340 C.ar 1 UNK 0.0026 5 C3 1.6920 -1.8810 -0.3340 C.ar 1 UNK 0.0033 6 C4 3.0690 -1.6470 -0.3190 C.ar 1 UNK 0.0402 7 C5 3.4950 -0.3530 -0.1030 C.ar 1 UNK 0.1764 8 O1 4.7900 0.0640 -0.0570 O.3 1 UNK -0.4346 9 C6 4.6170 1.4740 0.1900 C.3 1 UNK 0.4294 10 C7 -1.5880 -0.3020 0.3830 C.2 1 UNK -0.0528 11 C8 -0.6460 -1.0940 -0.1530 C.2 1 UNK -0.0088 12 H -2.6620 -0.5370 0.3560 H 1 UNK 0.0624 @BOND 1 1 2 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 5 6 ar 9 6 7 ar 10 7 8 1 11 8 9 1 12 10 11 2 13 10 12 1 @MOLECULE FDBF04200_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2340 1.8720 0.2850 O.3 1 UNK -0.4346 2 C 2.6070 0.6800 0.0920 C.ar 1 UNK 0.1764 3 C1 1.2420 0.4750 0.0830 C.ar 1 UNK 0.0402 4 C2 0.8000 -0.8230 -0.1340 C.ar 1 UNK 0.0030 5 C3 1.6920 -1.8810 -0.3340 C.ar 1 UNK 0.0033 6 C4 3.0690 -1.6470 -0.3190 C.ar 1 UNK 0.0402 7 C5 3.4950 -0.3530 -0.1030 C.ar 1 UNK 0.1764 8 O1 4.7900 0.0640 -0.0570 O.3 1 UNK -0.4346 9 C6 4.6170 1.4740 0.1900 C.3 1 UNK 0.4294 10 O2 -3.4640 -0.8320 1.7020 O.3 1 UNK -0.2229 11 C7 -3.0610 -0.6240 0.3460 C.3 1 UNK 0.1528 12 C8 -1.5880 -0.3020 0.3830 C.2 1 UNK 0.0018 13 C9 -0.6460 -1.0940 -0.1530 C.2 1 UNK -0.0023 14 H -3.6890 0.1450 -0.1280 H 1 UNK 0.0710 @BOND 1 1 2 1 2 1 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 13 1 8 5 6 ar 9 6 7 ar 10 7 8 1 11 8 9 1 12 10 11 1 13 11 14 1 14 11 12 1 15 12 13 2 @MOLECULE FDBF04201_H_10 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5760 3.1550 0.6170 C.3 1 UNK 0.0303 2 C1 4.7870 0.0960 -0.6160 C.3 1 UNK 0.0212 3 C2 4.0160 1.3810 -0.5280 C.2 1 UNK -0.0310 4 C3 3.3470 1.8690 0.5270 C.2 1 UNK -0.0304 5 C4 4.3290 -0.8010 -1.7730 C.3 1 UNK -0.0217 6 H 3.2860 -1.1480 -1.7190 H 1 UNK 0.0316 @BOND 1 1 4 1 2 2 5 1 3 2 3 1 4 3 4 2 5 5 6 1 @MOLECULE FDBF04201_H_11 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3190 -0.8140 -0.3770 C.3 1 UNK 0.0217 2 C1 5.5980 -1.0920 0.4130 C.3 1 UNK 0.0047 3 C2 4.1180 0.6900 -0.5630 C.3 1 UNK 0.0047 4 C3 1.1650 -2.9640 0.4990 C.3 1 UNK -0.0005 5 C4 2.3450 -2.3600 -0.2070 C.2 1 UNK -0.0353 6 C5 3.1300 -1.4140 0.3300 C.2 1 UNK -0.0314 7 H 0.2190 -2.8320 -0.0470 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 6 1 3 1 2 1 4 4 5 1 5 4 7 1 6 5 6 2 @MOLECULE FDBF04201_H_12 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0080 -1.6690 -0.6510 C.3 1 UNK 0.0217 2 C1 -5.2650 -2.3180 -1.2310 C.3 1 UNK 0.0047 3 C2 -2.7530 -2.2690 -1.2840 C.3 1 UNK 0.0047 4 C3 -4.0110 0.6160 1.3110 C.3 1 UNK -0.0005 5 C4 -3.9740 -0.8290 1.7180 C.2 1 UNK -0.0353 6 C5 -3.9730 -1.8490 0.8450 C.2 1 UNK -0.0314 7 H -3.0120 1.0460 1.1470 H 1 UNK 0.0361 @BOND 1 1 3 1 2 1 2 1 3 1 6 1 4 4 7 1 5 4 5 1 6 5 6 2 @MOLECULE FDBF04201_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5000 -3.9920 0.1110 C.3 1 UNK 0.0257 2 C1 1.8070 -3.5600 -0.5360 C.3 1 UNK 0.0050 3 C2 -1.2730 -1.6260 -0.4550 C.3 1 UNK -0.0005 4 C3 -0.7330 -1.9590 0.9050 C.2 1 UNK -0.0353 5 C4 0.0570 -3.0130 1.1570 C.2 1 UNK -0.0310 6 H -2.2520 -2.0950 -0.6270 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 5 1 3 3 6 1 4 3 4 1 5 4 5 2 @MOLECULE FDBF04201_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0307 2 C1 -1.1390 2.5590 1.8560 C.3 1 UNK 0.0303 3 C2 -4.6440 2.4600 -0.0470 C.3 1 UNK -0.0006 4 C3 -4.5670 3.7210 -0.9180 C.3 1 UNK 0.0001 5 C4 -3.6260 2.5060 1.1110 C.2 1 UNK -0.0353 6 H -4.4910 1.5800 -0.6880 H 1 UNK 0.0361 @BOND 1 1 5 2 2 1 2 1 3 3 4 1 4 3 6 1 5 3 5 1 @MOLECULE FDBF04201_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0353 2 C1 -1.1390 2.5590 1.8560 C.2 1 UNK -0.0314 3 C2 0.3450 2.5410 1.4460 C.3 1 UNK 0.0217 4 C3 1.2830 2.4710 2.6510 C.3 1 UNK 0.0047 5 C4 0.6670 3.7840 0.6130 C.3 1 UNK 0.0047 6 C5 -3.6260 2.5060 1.1110 C.3 1 UNK -0.0005 7 H -4.3520 2.4740 0.2860 H 1 UNK 0.0361 @BOND 1 1 6 1 2 1 2 2 3 2 3 1 4 3 5 1 5 3 4 1 6 6 7 1 @MOLECULE FDBF04201_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0304 2 C1 -1.1390 2.5590 1.8560 C.3 1 UNK 0.0303 3 C2 -4.6440 2.4600 -0.0470 C.3 1 UNK 0.0175 4 C3 -4.5670 3.7210 -0.9180 C.3 1 UNK 0.0043 5 C4 -3.6260 2.5060 1.1110 C.2 1 UNK -0.0313 6 C5 -4.4290 1.2220 -0.9480 C.3 1 UNK -0.0220 7 H -4.4210 0.2440 -0.4440 H 1 UNK 0.0316 @BOND 1 1 5 2 2 1 2 1 3 3 6 1 4 3 4 1 5 3 5 1 6 6 7 1 @MOLECULE FDBF04201_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1200 -3.9300 0.7470 C.3 1 UNK -0.0217 2 C1 -3.7880 0.1320 1.2200 C.3 1 UNK 0.0303 3 C2 -4.5900 -1.1260 1.0640 C.2 1 UNK -0.0304 4 C3 -4.0670 -2.3590 1.1420 C.2 1 UNK -0.0310 5 C4 -2.6120 -2.6300 1.3950 C.3 1 UNK 0.0212 6 H -1.0470 -4.1300 0.8800 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 5 1 3 2 3 1 4 3 4 2 5 4 5 1 @MOLECULE FDBF04201_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5350 3.5860 -0.8520 C.3 1 UNK 0.0050 2 C1 1.4740 0.8460 1.5960 C.3 1 UNK -0.0005 3 C2 -0.5860 2.8550 0.4970 C.3 1 UNK 0.0257 4 C3 1.4300 2.3220 1.8870 C.2 1 UNK -0.0353 5 C4 0.5430 3.2130 1.4190 C.2 1 UNK -0.0310 6 H 2.0250 0.5310 0.6980 H 1 UNK 0.0361 @BOND 1 1 3 1 2 2 6 1 3 2 4 1 4 3 5 1 5 4 5 2 @MOLECULE FDBF04201_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 1.6390 0.0260 C.3 1 UNK -0.0217 2 C1 1.2650 2.6930 -0.0320 C.3 1 UNK 0.0212 3 C2 -0.0170 2.2080 0.5850 C.2 1 UNK -0.0310 4 C3 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0304 5 C4 -2.4720 1.6990 0.5550 C.3 1 UNK 0.0303 6 H 2.1330 0.7230 -0.5340 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 2 5 4 5 1 @MOLECULE FDBF04201_H_8 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3700 1.6390 0.0260 C.3 1 UNK 0.0050 2 C1 1.2650 2.6930 -0.0320 C.3 1 UNK 0.0257 3 C2 -0.0170 2.2080 0.5850 C.2 1 UNK -0.0310 4 C3 -1.1920 2.1810 -0.0610 C.2 1 UNK -0.0353 5 C4 -2.4720 1.6990 0.5550 C.3 1 UNK -0.0005 6 H -2.9260 0.8900 -0.0360 H 1 UNK 0.0361 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 1 @MOLECULE FDBF04201_H_9 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3160 1.2910 0.1370 C.3 1 UNK -0.0217 2 C1 4.7410 1.7700 0.4450 C.3 1 UNK 0.0209 3 C2 4.7830 3.2030 0.9020 C.2 1 UNK -0.0349 4 C3 5.0190 4.3020 0.1610 C.2 1 UNK -0.0479 5 C4 5.0380 5.6640 0.8030 C.3 1 UNK 0.0260 6 C5 5.2650 4.3140 -1.3220 C.3 1 UNK 0.0260 7 H 3.2570 0.2280 -0.1380 H 1 UNK 0.0316 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 4 2 5 4 6 1 6 4 5 1 @MOLECULE FDBF04202_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3700 1.0140 0.2900 C.3 1 UNK -0.0006 2 C1 3.6800 2.5130 0.2830 C.3 1 UNK 0.0001 3 C2 6.3710 -1.4430 -0.3520 C.3 1 UNK 0.0257 4 C3 5.9880 -2.9280 -0.3500 C.3 1 UNK 0.0050 5 C4 4.5040 0.2490 -0.3500 C.2 1 UNK -0.0353 6 C5 5.2430 -0.6670 0.2940 C.2 1 UNK -0.0310 7 H 2.4250 0.8070 -0.2340 H 1 UNK 0.0361 @BOND 1 1 5 1 2 1 7 1 3 1 2 1 4 3 4 1 5 3 6 1 6 5 6 2 @MOLECULE FDBF04202_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0170 1.9780 -0.1830 C.3 1 UNK 0.0251 2 C1 -0.1880 2.5720 1.2050 C.3 1 UNK 0.0050 3 C2 -0.4340 -0.5220 -0.1290 C.2 1 UNK -0.0714 4 C3 0.4340 0.5210 -0.1290 C.2 1 UNK -0.0386 5 C4 -0.0170 -1.9790 -0.1820 C.3 1 UNK 0.0175 6 C5 0.1890 -2.5720 1.2060 C.3 1 UNK 0.0043 7 H -1.5240 -0.3700 -0.1290 H 1 UNK 0.0581 @BOND 1 1 4 1 2 1 2 1 3 3 5 1 4 3 4 2 5 3 7 1 6 5 6 1 @MOLECULE FDBF04202_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5760 3.1550 0.6170 C.3 1 UNK 0.0212 2 C1 4.7870 0.0960 -0.6160 C.3 1 UNK 0.0257 3 C2 4.0160 1.3810 -0.5280 C.2 1 UNK -0.0307 4 C3 3.3470 1.8690 0.5270 C.2 1 UNK -0.0310 5 C4 1.1230 2.9470 1.0550 C.3 1 UNK -0.0217 6 C5 4.3290 -0.8010 -1.7730 C.3 1 UNK 0.0050 7 H 0.5410 2.3460 0.3410 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 5 1 3 2 6 1 4 2 3 1 5 3 4 2 6 5 7 1 @MOLECULE FDBF04202_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5760 3.1550 0.6170 C.3 1 UNK 0.0257 2 C1 4.7870 0.0960 -0.6160 C.3 1 UNK 0.0212 3 C2 4.0160 1.3810 -0.5280 C.2 1 UNK -0.0310 4 C3 3.3470 1.8690 0.5270 C.2 1 UNK -0.0307 5 C4 1.1230 2.9470 1.0550 C.3 1 UNK 0.0050 6 C5 4.3290 -0.8010 -1.7730 C.3 1 UNK -0.0217 7 H 3.2860 -1.1480 -1.7190 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 5 1 3 2 6 1 4 2 3 1 5 3 4 2 6 6 7 1 @MOLECULE FDBF04202_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3230 -2.8300 0.2560 C.2 1 UNK -0.0353 2 C1 -1.0420 -1.6930 0.9090 C.2 1 UNK -0.0310 3 C2 -2.8050 -4.0190 -1.3540 C.3 1 UNK 0.0001 4 C3 -2.7230 -3.3540 0.0360 C.3 1 UNK -0.0006 5 C4 1.4180 -2.2910 1.1250 C.3 1 UNK 0.0050 6 C5 0.3600 -1.1670 1.1170 C.3 1 UNK 0.0257 7 H -3.5030 -2.5810 0.1090 H 1 UNK 0.0361 @BOND 1 1 4 1 2 1 2 2 3 2 6 1 4 3 4 1 5 4 7 1 6 5 6 1 @MOLECULE FDBF04202_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3190 -0.8140 -0.3770 C.3 1 UNK 0.0217 2 C1 5.5980 -1.0920 0.4130 C.3 1 UNK 0.0047 3 C2 4.1180 0.6900 -0.5630 C.3 1 UNK 0.0047 4 C3 1.1650 -2.9640 0.4990 C.3 1 UNK 0.0212 5 C4 -0.1530 -2.7810 -0.2620 C.3 1 UNK -0.0217 6 C5 2.3450 -2.3600 -0.2070 C.2 1 UNK -0.0310 7 C6 3.1300 -1.4140 0.3300 C.2 1 UNK -0.0310 8 H -1.0160 -3.2350 0.2470 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 7 1 3 1 2 1 4 4 5 1 5 4 6 1 6 5 8 1 7 6 7 2 @MOLECULE FDBF04202_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0080 -1.6690 -0.6510 C.3 1 UNK 0.0217 2 C1 -5.2650 -2.3180 -1.2310 C.3 1 UNK 0.0047 3 C2 -2.7530 -2.2690 -1.2840 C.3 1 UNK 0.0047 4 C3 -4.0110 0.6160 1.3110 C.3 1 UNK 0.0212 5 C4 -2.6190 1.2150 1.0830 C.3 1 UNK -0.0217 6 C5 -3.9740 -0.8290 1.7180 C.2 1 UNK -0.0310 7 C6 -3.9730 -1.8490 0.8450 C.2 1 UNK -0.0310 8 H -2.6440 2.2700 0.7710 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 2 1 3 1 7 1 4 4 5 1 5 4 6 1 6 5 8 1 7 6 7 2 @MOLECULE FDBF04203_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.7250 -1.1770 0.3660 C.3 1 UNK 0.0040 2 C1 8.1060 0.3090 0.3500 C.3 1 UNK 0.0003 3 C2 8.8690 -1.9850 -0.2640 C.3 1 UNK 0.0003 4 C3 3.3700 1.0140 0.2900 C.3 1 UNK -0.0006 5 C4 3.6800 2.5130 0.2830 C.3 1 UNK 0.0001 6 C5 6.3710 -1.4430 -0.3520 C.3 1 UNK 0.0217 7 C6 5.9880 -2.9280 -0.3500 C.3 1 UNK 0.0047 8 C7 4.5040 0.2490 -0.3500 C.2 1 UNK -0.0353 9 C8 5.2430 -0.6670 0.2940 C.2 1 UNK -0.0314 10 H 2.4250 0.8070 -0.2340 H 1 UNK 0.0361 @BOND 1 1 6 1 2 1 3 1 3 1 2 1 4 4 8 1 5 4 10 1 6 4 5 1 7 6 7 1 8 6 9 1 9 8 9 2 @MOLECULE FDBF04203_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0310 2 C1 -1.1390 2.5590 1.8560 C.2 1 UNK -0.0310 3 C2 0.3450 2.5410 1.4460 C.3 1 UNK 0.0217 4 C3 1.2830 2.4710 2.6510 C.3 1 UNK 0.0047 5 C4 0.6670 3.7840 0.6130 C.3 1 UNK 0.0047 6 C5 -3.6260 2.5060 1.1110 C.3 1 UNK 0.0215 7 C6 -4.6440 2.4600 -0.0470 C.3 1 UNK -0.0181 8 C7 -4.5670 3.7210 -0.9180 C.3 1 UNK -0.0042 9 H -4.4910 1.5800 -0.6880 H 1 UNK 0.0319 @BOND 1 1 6 1 2 1 2 2 3 2 3 1 4 3 5 1 5 3 4 1 6 6 7 1 7 7 8 1 8 7 9 1 @MOLECULE FDBF04203_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1480 2.5700 0.7010 C.2 1 UNK -0.0307 2 C1 -1.1390 2.5590 1.8560 C.2 1 UNK -0.0310 3 C2 0.3450 2.5410 1.4460 C.3 1 UNK 0.0217 4 C3 1.2830 2.4710 2.6510 C.3 1 UNK 0.0047 5 C4 0.6670 3.7840 0.6130 C.3 1 UNK 0.0047 6 C5 -3.6260 2.5060 1.1110 C.3 1 UNK 0.0254 7 C6 -4.6440 2.4600 -0.0470 C.3 1 UNK 0.0001 8 C7 -4.5670 3.7210 -0.9180 C.3 1 UNK 0.0000 9 C8 -4.4290 1.2220 -0.9480 C.3 1 UNK -0.0260 10 H -4.4210 0.2440 -0.4440 H 1 UNK 0.0313 @BOND 1 1 6 1 2 1 2 2 3 2 3 1 4 3 5 1 5 3 4 1 6 6 7 1 7 7 9 1 8 7 8 1 9 9 10 1 @MOLECULE FDBF04203_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5760 3.1550 0.6170 C.3 1 UNK 0.0257 2 C1 4.7870 0.0960 -0.6160 C.3 1 UNK 0.0254 3 C2 4.0160 1.3810 -0.5280 C.2 1 UNK -0.0307 4 C3 3.3470 1.8690 0.5270 C.2 1 UNK -0.0307 5 C4 2.8750 -1.2850 -1.6980 C.3 1 UNK -0.0260 6 C5 1.1230 2.9470 1.0550 C.3 1 UNK 0.0050 7 C6 4.3290 -0.8010 -1.7730 C.3 1 UNK 0.0001 8 H 2.6580 -1.8670 -0.7900 H 1 UNK 0.0313 @BOND 1 1 4 1 2 1 6 1 3 2 7 1 4 2 3 1 5 3 4 2 6 5 7 1 7 5 8 1 @MOLECULE FDBF04203_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5760 3.1550 0.6170 C.3 1 UNK 0.0212 2 C1 4.7870 0.0960 -0.6160 C.3 1 UNK 0.0257 3 C2 4.0160 1.3810 -0.5280 C.2 1 UNK -0.0307 4 C3 3.3470 1.8690 0.5270 C.2 1 UNK -0.0310 5 C4 2.8750 -1.2850 -1.6980 C.3 1 UNK 0.0004 6 C5 1.1230 2.9470 1.0550 C.3 1 UNK -0.0217 7 C6 4.3290 -0.8010 -1.7730 C.3 1 UNK 0.0047 8 H 0.5410 2.3460 0.3410 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 6 1 3 2 7 1 4 2 3 1 5 3 4 2 6 5 7 1 7 6 8 1 @MOLECULE FDBF04203_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5760 3.1550 0.6170 C.3 1 UNK 0.0257 2 C1 4.7870 0.0960 -0.6160 C.3 1 UNK 0.0212 3 C2 4.0160 1.3810 -0.5280 C.2 1 UNK -0.0310 4 C3 3.3470 1.8690 0.5270 C.2 1 UNK -0.0307 5 C4 0.3130 2.1100 0.0610 C.3 1 UNK 0.0004 6 C5 1.1230 2.9470 1.0550 C.3 1 UNK 0.0047 7 C6 4.3290 -0.8010 -1.7730 C.3 1 UNK -0.0217 8 H 3.2860 -1.1480 -1.7190 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 6 1 3 2 7 1 4 2 3 1 5 3 4 2 6 5 6 1 7 7 8 1 @MOLECULE FDBF04203_H_7 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3450 -2.3600 -0.2070 C.2 1 UNK -0.0307 2 C1 3.1300 -1.4140 0.3300 C.2 1 UNK -0.0310 3 C2 4.3190 -0.8140 -0.3770 C.3 1 UNK 0.0217 4 C3 5.5980 -1.0920 0.4130 C.3 1 UNK 0.0047 5 C4 4.1180 0.6900 -0.5630 C.3 1 UNK 0.0047 6 C5 -1.3570 -3.4140 0.4470 C.3 1 UNK -0.0260 7 C6 1.1650 -2.9640 0.4990 C.3 1 UNK 0.0254 8 C7 -0.1530 -2.7810 -0.2620 C.3 1 UNK 0.0001 9 H -2.3000 -3.2310 -0.0880 H 1 UNK 0.0313 @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 3 5 1 5 3 4 1 6 6 8 1 7 6 9 1 8 7 8 1 @MOLECULE FDBF04203_H_8 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.9740 -0.8290 1.7180 C.2 1 UNK -0.0307 2 C1 -3.9730 -1.8490 0.8450 C.2 1 UNK -0.0310 3 C2 -4.0080 -1.6690 -0.6510 C.3 1 UNK 0.0217 4 C3 -5.2650 -2.3180 -1.2310 C.3 1 UNK 0.0047 5 C4 -2.7530 -2.2690 -1.2840 C.3 1 UNK 0.0047 6 C5 -2.6540 2.6860 0.6480 C.3 1 UNK -0.0260 7 C6 -4.0110 0.6160 1.3110 C.3 1 UNK 0.0254 8 C7 -2.6190 1.2150 1.0830 C.3 1 UNK 0.0001 9 H -1.6460 3.1120 0.5360 H 1 UNK 0.0313 @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 3 5 1 5 3 4 1 6 6 9 1 7 6 8 1 8 7 8 1 @MOLECULE FDBF04207_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0520 3.3640 -0.4600 C.ar 1 UNK 0.0140 2 C1 -0.1730 2.0480 -0.2610 C.ar 1 UNK -0.0030 3 C2 1.0020 1.1590 -0.2330 C.ar 1 UNK -0.0218 4 C3 2.3150 1.7840 -0.4750 C.ar 1 UNK -0.0030 5 C4 2.4410 3.0990 -0.6730 C.ar 1 UNK 0.0140 6 C5 1.2670 3.9960 -0.6680 C.ar 1 UNK 0.0446 7 N 1.3870 5.2580 -0.8350 N.pl3 1 UNK -0.3326 8 C6 0.9180 -0.1600 -0.0060 C.3 1 UNK 0.0310 9 C7 0.1580 6.0150 -0.8060 C.3 1 UNK 0.0871 10 C8 -0.0290 6.6450 0.5860 C.3 1 UNK 0.0229 11 H 2.4140 5.6260 -0.9810 H 1 UNK 0.1468 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 11 1 10 7 9 1 11 9 10 1 @MOLECULE FDBF04207_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0520 3.3640 -0.4600 C.ar 1 UNK 0.0158 2 C1 -0.1730 2.0480 -0.2610 C.ar 1 UNK -0.0033 3 C2 1.0020 1.1590 -0.2330 C.ar 1 UNK -0.0264 4 C3 2.3150 1.7840 -0.4750 C.ar 1 UNK -0.0033 5 C4 2.4410 3.0990 -0.6730 C.ar 1 UNK 0.0158 6 C5 1.2670 3.9960 -0.6680 C.ar 1 UNK 0.0653 7 N 1.3870 5.2580 -0.8350 N.pl3 1 UNK -0.2376 8 C6 0.9180 -0.1600 -0.0060 C.3 1 UNK 0.0002 9 C7 0.1580 6.0150 -0.8060 C.3 1 UNK 0.1123 10 C8 -0.0290 6.6450 0.5860 C.3 1 UNK 0.0251 11 H -0.0330 -0.6890 0.1570 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 9 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF04207_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0520 3.3640 -0.4600 C.ar 1 UNK 0.0158 2 C1 -0.1730 2.0480 -0.2610 C.ar 1 UNK -0.0033 3 C2 1.0020 1.1590 -0.2330 C.ar 1 UNK -0.0264 4 C3 2.3150 1.7840 -0.4750 C.ar 1 UNK -0.0033 5 C4 2.4410 3.0990 -0.6730 C.ar 1 UNK 0.0158 6 C5 1.2670 3.9960 -0.6680 C.ar 1 UNK 0.0653 7 N 1.3870 5.2580 -0.8350 N.pl3 1 UNK -0.2376 8 C6 0.9180 -0.1600 -0.0060 C.3 1 UNK 0.0002 9 C7 0.1580 6.0150 -0.8060 C.3 1 UNK 0.1123 10 C8 -0.0290 6.6450 0.5860 C.3 1 UNK 0.0251 11 H 1.8380 -0.7620 0.0230 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 9 1 10 8 11 1 11 9 10 1 @MOLECULE FDBF04208_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0520 3.3640 -0.4600 C.ar 1 UNK 0.0142 2 C1 -0.1730 2.0480 -0.2610 C.ar 1 UNK -0.0033 3 C2 1.0020 1.1590 -0.2330 C.ar 1 UNK -0.0264 4 C3 2.3150 1.7840 -0.4750 C.ar 1 UNK -0.0033 5 C4 2.4410 3.0990 -0.6730 C.ar 1 UNK 0.0142 6 C5 1.2670 3.9960 -0.6680 C.ar 1 UNK 0.0478 7 N 1.3870 5.2580 -0.8350 N.pl3 1 UNK -0.3075 8 C6 0.9180 -0.1600 -0.0060 C.3 1 UNK 0.0002 9 C7 0.1580 6.0150 -0.8060 C.3 1 UNK 0.0908 10 C8 -0.0290 6.6450 0.5860 C.3 1 UNK 0.0232 11 C9 2.7340 5.7410 -1.0260 C.3 1 UNK 0.0908 12 C10 2.9990 5.9540 -2.5290 C.3 1 UNK 0.0232 13 H -0.0330 -0.6890 0.1570 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 11 1 10 7 9 1 11 8 13 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF04208_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0520 3.3640 -0.4600 C.ar 1 UNK 0.0142 2 C1 -0.1730 2.0480 -0.2610 C.ar 1 UNK -0.0033 3 C2 1.0020 1.1590 -0.2330 C.ar 1 UNK -0.0264 4 C3 2.3150 1.7840 -0.4750 C.ar 1 UNK -0.0033 5 C4 2.4410 3.0990 -0.6730 C.ar 1 UNK 0.0142 6 C5 1.2670 3.9960 -0.6680 C.ar 1 UNK 0.0478 7 N 1.3870 5.2580 -0.8350 N.pl3 1 UNK -0.3075 8 C6 0.9180 -0.1600 -0.0060 C.3 1 UNK 0.0002 9 C7 0.1580 6.0150 -0.8060 C.3 1 UNK 0.0908 10 C8 -0.0290 6.6450 0.5860 C.3 1 UNK 0.0232 11 C9 2.7340 5.7410 -1.0260 C.3 1 UNK 0.0908 12 C10 2.9990 5.9540 -2.5290 C.3 1 UNK 0.0232 13 H 1.8380 -0.7620 0.0230 H 1 UNK 0.0361 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 11 1 10 7 9 1 11 8 13 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF04209_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3910 -0.8880 0.2180 C.ar 1 UNK -0.0450 2 C1 -1.6280 -0.2400 0.1530 C.ar 1 UNK -0.0071 3 C2 -2.8140 -0.9460 0.3680 C.ar 1 UNK 0.0139 4 C3 -2.7830 -2.3150 0.6500 C.ar 1 UNK 0.0478 5 C4 -1.5470 -2.9660 0.7160 C.ar 1 UNK 0.0139 6 C5 -0.3630 -2.2570 0.5000 C.ar 1 UNK -0.0071 7 N -3.9320 -3.0020 0.8560 N.pl3 1 UNK -0.3075 8 C6 -3.8980 -4.4170 1.1790 C.3 1 UNK 0.0908 9 C7 -3.9310 -5.2440 -0.1210 C.3 1 UNK 0.0232 10 C8 -5.2150 -2.3210 0.8170 C.3 1 UNK 0.0908 11 C9 -5.7630 -2.3370 -0.6230 C.3 1 UNK 0.0232 12 H 0.5600 -0.3590 0.0550 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 10 1 10 7 8 1 11 8 9 1 12 10 11 1 @MOLECULE FDBF04211_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2789 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.2075 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2585 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.1198 5 N1 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2410 6 C2 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.0990 7 C3 -3.5380 -0.6300 -0.0840 C.ar 1 UNK 0.0220 8 C4 -2.2180 -1.0660 -0.0350 C.ar 1 UNK 0.0181 9 C5 -1.1860 -0.1360 0.0050 C.ar 1 UNK 0.0729 10 C6 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.1137 11 H 1.8620 -1.0180 1.3850 H 1 UNK 0.1257 @BOND 1 1 2 2 2 2 3 am 3 2 11 1 4 3 4 1 5 3 9 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04211_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2646 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.3070 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2482 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.1205 5 N1 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2509 6 C2 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.0368 7 C3 -3.5380 -0.6300 -0.0840 C.ar 1 UNK 0.0119 8 C4 -2.2180 -1.0660 -0.0350 C.ar 1 UNK 0.0174 9 C5 -1.1860 -0.1360 0.0050 C.ar 1 UNK 0.0735 10 C6 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.1129 11 H -4.8510 1.0800 -0.1310 H 1 UNK 0.0836 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 9 1 5 5 6 ar 6 5 10 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04211_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1800 -0.5460 2.3790 O.2 1 UNK -0.2646 2 C 0.8080 -0.7090 1.3240 C.2 1 UNK 0.3070 3 N 0.1580 -0.5120 0.0550 N.am 1 UNK -0.2487 4 C1 0.9300 -0.7130 -1.2090 C.3 1 UNK 0.1205 5 N1 -2.7930 1.6700 -0.0520 N.ar 1 UNK -0.2411 6 C2 -3.8030 0.7470 -0.0920 C.ar 1 UNK 0.0984 7 C3 -3.5380 -0.6300 -0.0840 C.ar 1 UNK 0.0136 8 C4 -2.2180 -1.0660 -0.0350 C.ar 1 UNK -0.0282 9 C5 -1.1860 -0.1360 0.0050 C.ar 1 UNK 0.0657 10 C6 -1.5230 1.2080 -0.0050 C.ar 1 UNK 0.1131 11 H -2.0150 -2.1470 -0.0290 H 1 UNK 0.0644 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 3 9 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 11 1 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04211_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7060 -0.1510 0.0910 C.ar 1 UNK 0.0191 2 C1 -3.9480 -0.7770 0.2080 C.ar 1 UNK 0.0120 3 C2 -4.0080 -2.1310 0.5520 C.ar 1 UNK 0.0368 4 N -2.8680 -2.8150 0.7860 N.ar 1 UNK -0.2508 5 C3 -1.6570 -2.2320 0.6670 C.ar 1 UNK 0.1146 6 C4 -1.5390 -0.8870 0.3060 C.ar 1 UNK 0.0929 7 C5 0.7700 -0.8740 -0.0370 C.2 1 UNK 0.3247 8 N1 -0.3400 -0.2800 0.1660 N.am 1 UNK -0.1699 9 O 0.8400 -2.1160 -0.1490 O.2 1 UNK -0.2629 10 H -4.9780 -2.6450 0.6310 H 1 UNK 0.0836 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 1 9 7 9 2 10 7 8 am @MOLECULE FDBF04211_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7060 -0.1510 0.0910 C.ar 1 UNK 0.0198 2 C1 -3.9480 -0.7770 0.2080 C.ar 1 UNK 0.0220 3 C2 -4.0080 -2.1310 0.5520 C.ar 1 UNK 0.0990 4 N -2.8680 -2.8150 0.7860 N.ar 1 UNK -0.2410 5 C3 -1.6570 -2.2320 0.6670 C.ar 1 UNK 0.1154 6 C4 -1.5390 -0.8870 0.3060 C.ar 1 UNK 0.0922 7 C5 0.7700 -0.8740 -0.0370 C.2 1 UNK 0.2237 8 N1 -0.3400 -0.2800 0.1660 N.am 1 UNK -0.1810 9 O 0.8400 -2.1160 -0.1490 O.2 1 UNK -0.2774 10 H 1.7000 -0.2930 -0.1240 H 1 UNK 0.1273 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 8 1 8 7 9 2 9 7 10 1 10 7 8 am @MOLECULE FDBF04212_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6400 -2.2970 -0.8310 C.3 1 UNK 0.0339 2 C1 -7.2350 -2.9090 -0.6800 C.3 1 UNK 0.1350 3 C2 -6.4390 -2.0710 0.3410 C.3 1 UNK 0.1216 4 N -5.2000 -2.7630 0.6490 N.pl3 1 UNK -0.2883 5 C3 -5.2560 -4.1670 1.0090 C.3 1 UNK 0.1216 6 C4 -6.1020 -4.9190 -0.0380 C.3 1 UNK 0.1350 7 C5 -6.3530 -6.3510 0.4680 C.3 1 UNK 0.0339 8 O -7.3720 -4.2670 -0.2230 O.3 1 UNK -0.3552 9 C6 -2.7060 -0.1510 0.0910 C.ar 1 UNK -0.0039 10 C7 -3.9480 -0.7770 0.2080 C.ar 1 UNK 0.0337 11 C8 -4.0080 -2.1310 0.5520 C.ar 1 UNK 0.1318 12 N1 -2.8680 -2.8150 0.7860 N.ar 1 UNK -0.2298 13 C9 -1.6570 -2.2320 0.6670 C.ar 1 UNK 0.0919 14 C10 -1.5390 -0.8870 0.3060 C.ar 1 UNK -0.0257 15 H -0.5630 -0.3930 0.1920 H 1 UNK 0.0646 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 11 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 1 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 1 @MOLECULE FDBF04213_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8530 0.0290 -0.5020 C.ar 1 UNK -0.0108 2 C1 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1365 3 C2 -1.9450 -2.2060 0.4110 C.ar 1 UNK 0.0365 4 C3 -0.5780 -2.1500 0.6840 C.ar 1 UNK 0.0031 5 C4 0.1510 -1.0050 0.3640 C.ar 1 UNK -0.0004 6 C5 -0.4860 0.0850 -0.2290 C.ar 1 UNK -0.0054 7 O -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.4242 8 F -5.9570 -1.4430 0.4520 F 1 UNK -0.1550 9 C6 -4.7130 -1.9880 0.4160 C.3 1 UNK 0.5086 10 F1 -4.8480 -3.2220 -0.1280 F 1 UNK -0.1550 11 H -2.3470 0.8930 -0.9700 H 1 UNK 0.0661 @BOND 1 1 11 1 2 1 6 ar 3 1 2 ar 4 2 7 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 9 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF04213_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8530 0.0290 -0.5020 C.ar 1 UNK 0.0365 2 C1 -2.5820 -1.1160 -0.1820 C.ar 1 UNK 0.1442 3 C2 -1.9450 -2.2060 0.4110 C.ar 1 UNK 0.0365 4 C3 -0.5780 -2.1500 0.6840 C.ar 1 UNK -0.0052 5 C4 0.1510 -1.0050 0.3640 C.ar 1 UNK -0.0449 6 C5 -0.4860 0.0850 -0.2290 C.ar 1 UNK -0.0052 7 O -3.9170 -1.1830 -0.4450 O.3 1 UNK -0.4236 8 F -5.9570 -1.4430 0.4520 F 1 UNK -0.1550 9 C6 -4.7130 -1.9880 0.4160 C.3 1 UNK 0.5087 10 F1 -4.8480 -3.2220 -0.1280 F 1 UNK -0.1550 11 H 1.2290 -0.9610 0.5800 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 11 1 9 7 9 1 10 8 9 1 11 9 10 1 @MOLECULE FDBF04213_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5810 4.0350 0.5090 C.ar 1 UNK -0.0052 2 C1 4.7100 5.4210 0.6220 C.ar 1 UNK 0.0366 3 C2 3.6780 6.2620 0.1980 C.ar 1 UNK 0.1468 4 C3 2.5150 5.7010 -0.3390 C.ar 1 UNK 0.0366 5 C4 2.3890 4.3140 -0.4570 C.ar 1 UNK -0.0052 6 C5 3.4220 3.4730 -0.0320 C.ar 1 UNK -0.0449 7 C6 2.7300 8.4710 -0.1020 C.3 1 UNK 0.5753 8 F 2.4710 8.2800 -1.4250 F 1 UNK -0.1328 9 F1 3.0710 9.7730 0.0970 F 1 UNK -0.1328 10 F2 1.6170 8.1880 0.6280 F 1 UNK -0.1328 11 O 3.8280 7.6470 0.3190 O.3 1 UNK -0.4045 12 H 3.3410 2.3800 -0.1220 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 3 11 1 6 4 5 ar 7 5 6 ar 8 6 12 1 9 7 8 1 10 7 9 1 11 7 11 1 12 7 10 1 @MOLECULE FDBF04214_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8330 2.0980 0.3540 C.3 1 UNK 0.0305 2 C1 2.0980 1.3170 0.0030 C.ar 1 UNK -0.0251 3 C2 3.3140 1.9980 -0.1530 C.ar 1 UNK -0.0489 4 C3 4.4800 1.2800 -0.4310 C.ar 1 UNK -0.0086 5 C4 4.4430 -0.1070 -0.5720 C.ar 1 UNK -0.0005 6 C5 3.2250 -0.7770 -0.4400 C.ar 1 UNK 0.0042 7 C6 2.0500 -0.0750 -0.1570 C.ar 1 UNK 0.0509 8 C7 -2.7060 -0.1510 0.0910 C.ar 1 UNK 0.0198 9 C8 -3.9480 -0.7770 0.2080 C.ar 1 UNK 0.0220 10 C9 -4.0080 -2.1310 0.5520 C.ar 1 UNK 0.0990 11 N -2.8680 -2.8150 0.7860 N.ar 1 UNK -0.2410 12 C10 -1.6570 -2.2320 0.6670 C.ar 1 UNK 0.1154 13 C11 -1.5390 -0.8870 0.3060 C.ar 1 UNK 0.0928 14 C12 0.7700 -0.8740 -0.0370 C.2 1 UNK 0.2687 15 N1 -0.3400 -0.2800 0.1660 N.am 1 UNK -0.1739 16 O 0.8400 -2.1160 -0.1490 O.2 1 UNK -0.2680 17 H 3.3940 3.0910 -0.0640 H 1 UNK 0.0627 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 17 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 14 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 15 1 17 14 16 2 18 14 15 am @MOLECULE FDBF04214_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8330 2.0980 0.3540 C.3 1 UNK 0.0312 2 C1 2.0980 1.3170 0.0030 C.ar 1 UNK -0.0174 3 C2 3.3140 1.9980 -0.1530 C.ar 1 UNK -0.0041 4 C3 4.4800 1.2800 -0.4310 C.ar 1 UNK -0.0003 5 C4 4.4430 -0.1070 -0.5720 C.ar 1 UNK 0.0001 6 C5 3.2250 -0.7770 -0.4400 C.ar 1 UNK 0.0043 7 C6 2.0500 -0.0750 -0.1570 C.ar 1 UNK 0.0514 8 C7 -2.7060 -0.1510 0.0910 C.ar 1 UNK 0.0191 9 C8 -3.9480 -0.7770 0.2080 C.ar 1 UNK 0.0120 10 C9 -4.0080 -2.1310 0.5520 C.ar 1 UNK 0.0368 11 N -2.8680 -2.8150 0.7860 N.ar 1 UNK -0.2508 12 C10 -1.6570 -2.2320 0.6670 C.ar 1 UNK 0.1146 13 C11 -1.5390 -0.8870 0.3060 C.ar 1 UNK 0.0928 14 C12 0.7700 -0.8740 -0.0370 C.2 1 UNK 0.2687 15 N1 -0.3400 -0.2800 0.1660 N.am 1 UNK -0.1739 16 O 0.8400 -2.1160 -0.1490 O.2 1 UNK -0.2680 17 H -4.9780 -2.6450 0.6310 H 1 UNK 0.0836 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 14 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 17 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 15 1 17 14 16 2 18 14 15 am @MOLECULE FDBF04215_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6400 -2.2970 -0.8310 C.3 1 UNK 0.0335 2 C1 -7.2350 -2.9090 -0.6800 C.3 1 UNK 0.1309 3 C2 -6.4390 -2.0710 0.3410 C.3 1 UNK 0.0985 4 N -5.2000 -2.7630 0.6490 N.3 1 UNK -0.2934 5 C3 -5.2560 -4.1670 1.0090 C.3 1 UNK 0.0985 6 C4 -6.1020 -4.9190 -0.0380 C.3 1 UNK 0.1309 7 C5 -6.3530 -6.3510 0.4680 C.3 1 UNK 0.0335 8 O -7.3720 -4.2670 -0.2230 O.3 1 UNK -0.3559 9 H -4.2310 -2.2490 0.5700 H 1 UNK 0.1234 @BOND 1 1 2 1 2 2 8 1 3 2 3 1 4 3 4 1 5 4 9 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 1 @MOLECULE FDBF04216_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.1700 -3.4350 -0.4540 F 1 UNK -0.2315 2 C -5.4570 -3.8750 -0.3950 C.3 1 UNK 0.2248 3 C1 -6.2020 -3.0520 0.6310 C.3 1 UNK 0.1754 4 O -6.1950 -1.6920 0.2200 O.3 1 UNK -0.3792 5 H -6.7180 -1.0490 0.9430 H 1 UNK 0.2106 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 @MOLECULE FDBF04216_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.0590 1.3710 0.0600 F 1 UNK -0.2390 2 C -1.9360 0.1450 0.6490 C.3 1 UNK 0.1726 3 O -0.7250 -0.7350 -1.2440 O.3 1 UNK -0.2177 4 C1 -0.6260 -0.4780 0.1570 C.3 1 UNK 0.2128 5 H -2.8180 -0.4720 0.4210 H 1 UNK 0.0714 @BOND 1 1 2 1 2 2 4 1 3 2 5 1 4 3 4 1 @MOLECULE FDBF04216_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.0590 1.3710 0.0600 F 1 UNK -0.2319 2 C -1.9360 0.1450 0.6490 C.3 1 UNK 0.2215 3 O -0.7250 -0.7350 -1.2440 O.3 1 UNK -0.2247 4 C1 -0.6260 -0.4780 0.1570 C.3 1 UNK 0.1660 5 H 0.2670 0.1360 0.3440 H 1 UNK 0.0691 @BOND 1 1 2 1 2 2 4 1 3 3 4 1 4 4 5 1 @MOLECULE FDBF04217_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1970 0.8680 0.0870 C.2 1 UNK -0.0528 2 C1 2.9430 -0.0900 -0.5130 C.2 1 UNK -0.0089 3 N 8.4480 -0.9940 0.4090 N.pl3 1 UNK -0.2357 4 C2 9.2680 -0.0930 1.1590 C.3 1 UNK 0.1355 5 C3 4.3590 -0.3230 -0.2760 C.ar 1 UNK -0.0005 6 C4 5.1170 -1.0250 -1.2130 C.ar 1 UNK 0.0013 7 C5 6.4750 -1.2480 -0.9860 C.ar 1 UNK 0.0161 8 C6 7.0750 -0.7680 0.1790 C.ar 1 UNK 0.0654 9 C7 6.3170 -0.0660 1.1160 C.ar 1 UNK 0.0161 10 C8 4.9590 0.1570 0.8880 C.ar 1 UNK 0.0013 11 H 1.1300 1.0520 -0.1030 H 1 UNK 0.0624 @BOND 1 1 2 2 2 1 11 1 3 2 5 1 4 3 8 1 5 3 4 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04218_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.1700 -3.4350 -0.4540 F 1 UNK -0.2315 2 C -5.4570 -3.8750 -0.3950 C.3 1 UNK 0.2251 3 C1 -6.8720 -0.8610 1.1550 C.3 1 UNK 0.1169 4 C2 -6.2020 -3.0520 0.6310 C.3 1 UNK 0.1797 5 O -6.1950 -1.6920 0.2200 O.3 1 UNK -0.3552 6 H -6.8420 0.1790 0.7980 H 1 UNK 0.0650 @BOND 1 1 2 1 2 2 4 1 3 3 5 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF04219_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.8310 0.5730 0.6630 C.3 1 UNK 0.0058 2 C1 -6.8720 -0.8610 1.1550 C.3 1 UNK 0.1378 3 O -6.1950 -1.6920 0.2200 O.3 1 UNK -0.3511 4 F -4.1700 -3.4350 -0.4540 F 1 UNK -0.2315 5 C2 -5.4570 -3.8750 -0.3950 C.3 1 UNK 0.2251 6 C3 -6.2020 -3.0520 0.6310 C.3 1 UNK 0.1802 7 H -5.7820 0.8960 0.5860 H 1 UNK 0.0338 @BOND 1 1 7 1 2 1 2 1 3 2 3 1 4 3 6 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF04220_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.9130 -0.4790 -0.1070 C.2 1 UNK -0.0528 2 C1 -3.0030 0.3040 0.5210 C.2 1 UNK -0.0074 3 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2423 4 C2 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.0989 5 C3 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0207 6 C4 -0.7690 0.6250 1.5810 C.ar 1 UNK 0.0031 7 C5 -1.5580 0.0270 0.6050 C.ar 1 UNK 0.0186 8 C6 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.0988 9 H -4.9940 -0.2800 -0.1570 H 1 UNK 0.0624 @BOND 1 1 9 1 2 1 2 2 3 2 7 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF04220_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.9130 -0.4790 -0.1070 C.2 1 UNK 0.0000 2 C1 -3.0030 0.3040 0.5210 C.2 1 UNK 0.0015 3 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2522 4 C2 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.0367 5 C3 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0106 6 C4 -0.7690 0.6250 1.5810 C.ar 1 UNK 0.0024 7 C5 -1.5580 0.0270 0.6050 C.ar 1 UNK 0.0191 8 C6 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.0981 9 H 2.1840 -0.7710 0.7250 H 1 UNK 0.0836 @BOND 1 1 2 2 2 2 7 1 3 3 8 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF04221_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.2 1 UNK -0.2680 2 N 0.3750 -1.1350 -0.2650 N.am 1 UNK -0.1788 3 C 1.1100 -0.5340 0.6980 C.2 1 UNK 0.2685 4 C1 0.5920 0.3440 1.6350 C.2 1 UNK 0.0553 5 C2 -0.7690 0.6250 1.5810 C.2 1 UNK -0.0202 6 C3 -1.5580 0.0270 0.6050 C.3 1 UNK 0.0389 7 C4 -0.9440 -0.8370 -0.2870 C.2 1 UNK 0.0623 8 H -2.6370 0.2340 0.5420 H 1 UNK 0.0421 @BOND 1 1 3 2 2 2 7 2 3 2 3 1 4 3 4 1 5 4 5 2 6 5 6 1 7 6 7 1 8 6 8 1 @MOLECULE FDBF04222_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4919 2 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2103 3 C 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2216 4 C1 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0575 5 C2 -0.7690 0.6250 1.5810 C.ar 1 UNK 0.0064 6 C3 -1.5580 0.0270 0.6050 C.ar 1 UNK 0.0209 7 C4 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.1021 8 H 2.8200 -1.5300 -0.0300 H 1 UNK 0.2937 @BOND 1 1 8 1 2 1 3 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar @MOLECULE FDBF04222_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4648 2 C 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.1822 3 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2102 4 C1 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2246 5 C2 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0577 6 C3 -0.7690 0.6250 1.5810 C.ar 1 UNK 0.0064 7 C4 -1.5580 0.0270 0.6050 C.ar 1 UNK 0.0209 8 C5 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.1021 9 H 4.0130 -1.8680 -0.1220 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 4 1 3 2 9 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @MOLECULE FDBF04222_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4561 2 C 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.2542 3 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2108 4 C1 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2249 5 C2 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0571 6 C3 -0.7690 0.6250 1.5810 C.ar 1 UNK -0.0020 7 C4 -1.5580 0.0270 0.6050 C.ar 1 UNK -0.0256 8 C5 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.0937 9 H -2.6370 0.2340 0.5420 H 1 UNK 0.0646 @BOND 1 1 2 1 2 1 4 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 9 1 @MOLECULE FDBF04223_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.2 1 UNK -0.2680 2 C -3.9130 -0.4790 -0.1070 C.2 1 UNK -0.0567 3 C1 -3.0030 0.3040 0.5210 C.2 1 UNK -0.0252 4 N 0.3750 -1.1350 -0.2650 N.am 1 UNK -0.1782 5 C2 1.1100 -0.5340 0.6980 C.2 1 UNK 0.2686 6 C3 0.5920 0.3440 1.6350 C.2 1 UNK 0.0559 7 C4 -0.7690 0.6250 1.5810 C.2 1 UNK -0.0116 8 C5 -1.5580 0.0270 0.6050 C.3 1 UNK 0.0822 9 C6 -0.9440 -0.8370 -0.2870 C.2 1 UNK 0.0709 10 H -4.9940 -0.2800 -0.1570 H 1 UNK 0.0621 @BOND 1 1 5 2 2 2 10 1 3 2 3 2 4 3 8 1 5 4 9 2 6 4 5 1 7 5 6 1 8 6 7 2 9 7 8 1 10 8 9 1 @MOLECULE FDBF04224_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4606 2 C 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.2026 3 C1 4.4230 -1.9170 -0.0720 C.3 1 UNK 0.0212 4 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2101 5 C2 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2249 6 C3 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0577 7 C4 -0.7690 0.6250 1.5810 C.ar 1 UNK 0.0064 8 C5 -1.5580 0.0270 0.6050 C.ar 1 UNK 0.0209 9 C6 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.1021 10 H 4.9210 -0.9450 -0.2030 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF04224_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4602 2 C 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.2072 3 C1 4.4230 -1.9170 -0.0720 C.3 1 UNK 0.0512 4 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2108 5 C2 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2248 6 C3 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0571 7 C4 -0.7690 0.6250 1.5810 C.ar 1 UNK -0.0020 8 C5 -1.5580 0.0270 0.6050 C.ar 1 UNK -0.0256 9 C6 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.0937 10 H -2.6370 0.2340 0.5420 H 1 UNK 0.0646 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 10 1 @MOLECULE FDBF04225_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4919 2 C -3.9130 -0.4790 -0.1070 C.2 1 UNK 0.0000 3 C1 -3.0030 0.3040 0.5210 C.2 1 UNK 0.0015 4 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2103 5 C2 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2216 6 C3 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0575 7 C4 -0.7690 0.6250 1.5810 C.ar 1 UNK 0.0063 8 C5 -1.5580 0.0270 0.6050 C.ar 1 UNK 0.0194 9 C6 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.1020 10 H 2.8200 -1.5300 -0.0300 H 1 UNK 0.2937 @BOND 1 1 10 1 2 1 5 1 3 2 3 2 4 3 8 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @MOLECULE FDBF04225_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4919 2 C -3.9130 -0.4790 -0.1070 C.2 1 UNK 0.0001 3 C1 -3.0030 0.3040 0.5210 C.2 1 UNK 0.0015 4 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2103 5 C2 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2216 6 C3 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0575 7 C4 -0.7690 0.6250 1.5810 C.ar 1 UNK 0.0063 8 C5 -1.5580 0.0270 0.6050 C.ar 1 UNK 0.0194 9 C6 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.1020 10 N1 -9.4680 0.5410 -0.3700 N.pl3 1 UNK -0.2357 11 C7 -10.0080 1.8050 -0.7690 C.3 1 UNK 0.1355 12 C8 -5.3420 -0.2160 -0.1730 C.ar 1 UNK 0.0001 13 C9 -6.2280 -1.2530 -0.4650 C.ar 1 UNK 0.0013 14 C10 -7.5990 -1.0010 -0.5300 C.ar 1 UNK 0.0161 15 C11 -8.0830 0.2870 -0.3040 C.ar 1 UNK 0.0654 16 C12 -7.1960 1.3240 -0.0120 C.ar 1 UNK 0.0161 17 C13 -5.8260 1.0720 0.0530 C.ar 1 UNK 0.0013 18 H 2.8200 -1.5300 -0.0300 H 1 UNK 0.2937 @BOND 1 1 18 1 2 1 5 1 3 2 12 1 4 2 3 2 5 3 8 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 13 10 15 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF04225_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4561 2 C -3.9130 -0.4790 -0.1070 C.2 1 UNK -0.0528 3 C1 -3.0030 0.3040 0.5210 C.2 1 UNK -0.0074 4 C2 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.2542 5 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2101 6 C3 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2250 7 C4 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0577 8 C5 -0.7690 0.6250 1.5810 C.ar 1 UNK 0.0063 9 C6 -1.5580 0.0270 0.6050 C.ar 1 UNK 0.0188 10 C7 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.1020 11 H -4.9940 -0.2800 -0.1570 H 1 UNK 0.0624 @BOND 1 1 4 1 2 1 6 1 3 2 11 1 4 2 3 2 5 3 9 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04225_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4648 2 C -3.9130 -0.4790 -0.1070 C.2 1 UNK 0.0000 3 C1 -3.0030 0.3040 0.5210 C.2 1 UNK 0.0015 4 C2 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.1822 5 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2102 6 C3 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2246 7 C4 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0577 8 C5 -0.7690 0.6250 1.5810 C.ar 1 UNK 0.0063 9 C6 -1.5580 0.0270 0.6050 C.ar 1 UNK 0.0194 10 C7 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.1020 11 H 4.0130 -1.8680 -0.1220 H 1 UNK 0.0812 @BOND 1 1 4 1 2 1 6 1 3 2 3 2 4 3 9 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04226_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4606 2 C 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.2026 3 C1 4.4230 -1.9170 -0.0720 C.3 1 UNK 0.0212 4 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2101 5 C2 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2249 6 C3 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0577 7 C4 -0.7690 0.6250 1.5810 C.ar 1 UNK 0.0063 8 C5 -1.5580 0.0270 0.6050 C.ar 1 UNK 0.0194 9 C6 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.1020 10 C7 -3.9130 -0.4790 -0.1070 C.2 1 UNK 0.0000 11 C8 -3.0030 0.3040 0.5210 C.2 1 UNK 0.0015 12 H 4.9210 -0.9450 -0.2030 H 1 UNK 0.0350 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 12 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 10 11 2 @MOLECULE FDBF04226_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4602 2 C 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.2072 3 C1 4.4230 -1.9170 -0.0720 C.3 1 UNK 0.0512 4 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2101 5 C2 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2249 6 C3 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0577 7 C4 -0.7690 0.6250 1.5810 C.ar 1 UNK 0.0063 8 C5 -1.5580 0.0270 0.6050 C.ar 1 UNK 0.0188 9 C6 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.1020 10 C7 -3.9130 -0.4790 -0.1070 C.2 1 UNK -0.0528 11 C8 -3.0030 0.3040 0.5210 C.2 1 UNK -0.0074 12 H -4.9940 -0.2800 -0.1570 H 1 UNK 0.0624 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 10 12 1 12 10 11 2 @MOLECULE FDBF04227_H_1 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 2 C 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2705 3 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 4 F -4.4440 -3.9600 1.6320 F 1 UNK -0.2042 5 C1 -3.4300 -3.1280 1.3620 C.ar 1 UNK 0.1401 6 C2 -3.3540 -2.5010 0.1180 C.ar 1 UNK 0.0297 7 C3 -2.2970 -1.6350 -0.1620 C.ar 1 UNK 0.0037 8 C4 -1.3170 -1.3950 0.8000 C.ar 1 UNK 0.0157 9 C5 -1.3930 -2.0230 2.0440 C.ar 1 UNK 0.0037 10 C6 -2.4490 -2.8890 2.3250 C.ar 1 UNK 0.0297 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3519 12 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0770 13 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0738 14 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0230 15 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0568 16 C11 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 17 C12 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 18 C13 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 19 C14 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 20 C15 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 21 C16 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 22 H -1.1410 1.3740 1.2150 H 1 UNK 0.1660 @BOND 1 1 2 2 2 2 13 1 3 2 3 am 4 3 16 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 15 1 11 8 9 ar 12 9 10 ar 13 11 12 ar 14 11 15 ar 15 11 22 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 16 17 ar 20 16 21 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar @MOLECULE FDBF04228_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4575 2 O1 5.0670 -0.6600 -0.2420 O.3 1 UNK -0.3784 3 C 4.4230 -1.9170 -0.0720 C.3 1 UNK 0.1848 4 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2101 5 C1 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2249 6 C2 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0577 7 C3 -0.7690 0.6250 1.5810 C.ar 1 UNK 0.0064 8 C4 -1.5580 0.0270 0.6050 C.ar 1 UNK 0.0209 9 C5 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.1021 10 C6 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.2387 11 H 6.1570 -0.7460 -0.1180 H 1 UNK 0.2106 @BOND 1 1 10 1 2 1 5 1 3 2 11 1 4 2 3 1 5 3 10 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF04228_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4480 -0.8290 0.7310 O.3 1 UNK -0.4573 2 O1 5.0670 -0.6600 -0.2420 O.3 1 UNK -0.2162 3 C 4.4230 -1.9170 -0.0720 C.3 1 UNK 0.2292 4 N 0.3750 -1.1350 -0.2650 N.ar 1 UNK -0.2108 5 C1 1.1100 -0.5340 0.6980 C.ar 1 UNK 0.2249 6 C2 0.5920 0.3440 1.6350 C.ar 1 UNK 0.0571 7 C3 -0.7690 0.6250 1.5810 C.ar 1 UNK -0.0020 8 C4 -1.5580 0.0270 0.6050 C.ar 1 UNK -0.0256 9 C5 -0.9440 -0.8370 -0.2870 C.ar 1 UNK 0.0937 10 C6 2.9290 -1.7360 -0.2530 C.3 1 UNK 0.2425 11 H -2.6370 0.2340 0.5420 H 1 UNK 0.0646 @BOND 1 1 10 1 2 1 5 1 3 2 3 1 4 3 10 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 @MOLECULE FDBF04229_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.0590 1.3710 0.0600 F 1 UNK -0.2264 2 C -1.9360 0.1450 0.6490 C.3 1 UNK 0.2509 3 O -0.7250 -0.7350 -1.2440 O.3 1 UNK -0.2243 4 C1 -0.6260 -0.4780 0.1570 C.3 1 UNK 0.1709 5 O1 -4.0500 -0.3350 -0.4080 O.2 1 UNK -0.2852 6 C2 -3.1450 -0.7010 0.3360 C.2 1 UNK 0.2447 7 H 0.2670 0.1360 0.3440 H 1 UNK 0.0695 @BOND 1 1 2 1 2 2 4 1 3 2 6 1 4 3 4 1 5 4 7 1 6 5 6 2 @MOLECULE FDBF04230_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4370 1.6490 -0.2050 O.3 1 UNK -0.2249 2 C 0.6240 0.3810 0.4190 C.3 1 UNK 0.1642 3 F -2.0590 1.3710 0.0600 F 1 UNK -0.2259 4 C1 -1.9360 0.1450 0.6490 C.3 1 UNK 0.2571 5 O1 -0.7250 -0.7350 -1.2440 O.3 1 UNK -0.2173 6 C2 -0.6260 -0.4780 0.1570 C.3 1 UNK 0.2180 7 O2 -4.0500 -0.3350 -0.4080 O.2 1 UNK -0.2852 8 C3 -3.1450 -0.7010 0.3360 C.2 1 UNK 0.2451 9 H 1.5490 -0.0880 0.0540 H 1 UNK 0.0689 @BOND 1 1 2 1 2 2 9 1 3 2 6 1 4 3 4 1 5 4 6 1 6 4 8 1 7 5 6 1 8 7 8 2 @MOLECULE FDBF04231_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.0590 1.3710 0.0600 F 1 UNK -0.2334 2 C -1.9360 0.1450 0.6490 C.3 1 UNK 0.2040 3 O -4.0500 -0.3350 -0.4080 O.2 1 UNK -0.2857 4 C1 -3.1450 -0.7010 0.3360 C.2 1 UNK 0.2380 5 H -0.9960 -0.3020 0.2950 H 1 UNK 0.0771 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 3 4 2 @MOLECULE FDBF04232_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.3620 -0.0900 -0.1340 N.pl3 1 UNK -0.2335 2 C -6.1390 -1.2300 0.2440 C.3 1 UNK 0.1355 3 F -3.9330 2.2510 0.3370 F 1 UNK -0.2028 4 C1 -3.2640 1.1080 0.1290 C.ar 1 UNK 0.1542 5 C2 -1.8690 1.1150 0.1510 C.ar 1 UNK 0.0226 6 C3 -1.1640 -0.0680 -0.0660 C.ar 1 UNK -0.0427 7 C4 -1.8510 -1.2580 -0.3040 C.ar 1 UNK -0.0069 8 C5 -3.2450 -1.2640 -0.3260 C.ar 1 UNK 0.0177 9 C6 -3.9520 -0.0810 -0.1090 C.ar 1 UNK 0.0927 10 H -0.0640 -0.0630 -0.0470 H 1 UNK 0.0631 @BOND 1 1 9 1 2 1 2 1 3 3 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 10 1 9 7 8 ar 10 8 9 ar @MOLECULE FDBF04233_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4260 3.4200 -0.0480 C.3 1 UNK 0.1071 2 C1 6.6530 4.4430 -0.9030 C.3 1 UNK 0.1993 3 O 7.0770 5.7690 -0.5760 O.3 1 UNK -0.2189 4 C2 8.0750 1.1000 -0.2070 C.2 1 UNK 0.3199 5 O1 8.9500 1.2460 0.6330 O.2 1 UNK -0.2633 6 N 7.2720 2.0970 -0.6280 N.am 1 UNK -0.2011 7 H 7.0620 3.4200 0.9900 H 1 UNK 0.0571 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 4 6 am 6 4 5 2 @MOLECULE FDBF04233_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5330 -0.2070 0.8910 O.2 1 UNK -0.2778 2 C 3.8020 -0.7340 -0.1780 C.2 1 UNK 0.2196 3 N 2.8820 -1.1030 -1.0920 N.am 1 UNK -0.2060 4 O1 1.6770 1.3860 -1.6590 O.3 1 UNK -0.2184 5 C1 1.1760 0.6040 -0.5700 C.3 1 UNK 0.2054 6 C2 1.4690 -0.8890 -0.8230 C.3 1 UNK 0.1503 7 H 4.8510 -0.9250 -0.4490 H 1 UNK 0.1269 @BOND 1 1 2 2 2 2 3 am 3 2 7 1 4 3 6 1 5 4 5 1 6 5 6 1 @MOLECULE FDBF04233_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1300 0.5920 3.1230 O.3 1 UNK -0.2258 2 C 0.4750 0.8600 1.8820 C.3 1 UNK 0.1523 3 O1 2.1810 2.2130 -0.8630 O.2 1 UNK -0.2633 4 C1 2.9470 1.5330 -0.1850 C.2 1 UNK 0.3202 5 N 2.5650 0.4790 0.6270 N.am 1 UNK -0.1954 6 C2 1.1840 0.0660 0.7600 C.3 1 UNK 0.1440 7 H -0.5960 0.6370 1.9970 H 1 UNK 0.0680 @BOND 1 1 2 1 2 2 6 1 3 2 7 1 4 3 4 2 5 4 5 am 6 5 6 1 @MOLECULE FDBF04233_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7530 -1.0600 -0.3980 C.3 1 UNK 0.1523 2 O -6.1820 -2.4080 -0.1850 O.3 1 UNK -0.2258 3 C1 -6.8680 -0.0860 0.0340 C.3 1 UNK 0.1440 4 N -6.3680 1.2760 -0.0290 N.am 1 UNK -0.1954 5 C2 -7.0520 2.2600 0.5860 C.2 1 UNK 0.3202 6 O1 -8.0990 2.0580 1.1820 O.2 1 UNK -0.2633 7 H -4.8290 -0.8760 0.1700 H 1 UNK 0.0680 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 3 4 1 5 4 5 am 6 5 6 2 @MOLECULE FDBF04233_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9190 -4.8190 -2.6270 O.3 1 UNK -0.2185 2 C 1.6400 -4.1720 -1.3920 C.3 1 UNK 0.2032 3 C1 0.4010 -3.3090 -1.5440 C.3 1 UNK 0.1255 4 O1 -0.2360 -4.6690 0.8900 O.2 1 UNK -0.2652 5 C2 -0.2550 -3.4340 0.8880 C.2 1 UNK 0.2996 6 N 0.0430 -2.6340 -0.2620 N.am 1 UNK -0.2946 7 H 0.0100 -1.5360 -0.2010 H 1 UNK 0.1500 @BOND 1 1 2 1 2 2 3 1 3 3 6 1 4 4 5 2 5 5 6 am 6 6 7 1 @MOLECULE FDBF04233_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1770 0.4710 0.0160 C.3 1 UNK 0.1505 2 O 4.2090 -0.8160 0.6390 O.3 1 UNK -0.2259 3 C1 5.4620 1.2490 0.3540 C.3 1 UNK 0.1223 4 C2 7.0800 0.6190 -1.4940 C.3 1 UNK 0.1154 5 N 6.6160 0.5080 -0.1220 N.am 1 UNK -0.2683 6 C3 7.2400 -0.3390 0.7250 C.2 1 UNK 0.3030 7 O1 6.8610 -0.5040 1.8740 O.2 1 UNK -0.2649 8 H 3.3040 1.0350 0.3780 H 1 UNK 0.0679 @BOND 1 1 3 1 2 1 8 1 3 1 2 1 4 3 5 1 5 4 5 1 6 5 6 am 7 6 7 2 @MOLECULE FDBF04233_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1770 0.4710 0.0160 C.3 1 UNK 0.2035 2 O 4.2090 -0.8160 0.6390 O.3 1 UNK -0.2185 3 C1 5.4620 1.2490 0.3540 C.3 1 UNK 0.1287 4 C2 7.0800 0.6190 -1.4940 C.3 1 UNK 0.1146 5 N 6.6160 0.5080 -0.1220 N.am 1 UNK -0.2782 6 C3 7.2400 -0.3390 0.7250 C.2 1 UNK 0.2038 7 O1 6.8610 -0.5040 1.8740 O.2 1 UNK -0.2793 8 H 8.1150 -0.9140 0.3890 H 1 UNK 0.1254 @BOND 1 1 3 1 2 1 2 1 3 3 5 1 4 4 5 1 5 5 6 am 6 6 8 1 7 6 7 2 @MOLECULE FDBF04234_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.4100 -6.8180 0.5530 C.3 1 UNK 0.2285 2 C1 9.4570 -5.3310 0.7470 C.2 1 UNK 0.2682 3 N 9.4310 -4.5990 -0.2930 N.am 1 UNK -0.2317 4 O 9.5230 -4.8550 1.8900 O.2 1 UNK -0.2709 5 C2 10.5840 -8.6620 -0.2660 C.3 1 UNK 0.1748 6 O1 10.6230 -7.2470 -0.0710 O.3 1 UNK -0.3417 7 H 9.4630 -3.5000 -0.2700 H 1 UNK 0.1729 @BOND 1 1 6 1 2 1 2 1 3 2 3 am 4 2 4 2 5 3 7 1 6 5 6 1 @MOLECULE FDBF04236_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9790 -2.3990 0.0890 N.3 1 UNK 0.0043 2 N1 -4.7620 -1.0930 -0.1570 N.pl3 1 UNK -0.1299 3 C -3.5030 -0.6130 -0.1350 C.ar 1 UNK 0.0828 4 C1 -2.4100 -1.4750 0.0100 C.ar 1 UNK 0.0169 5 C2 -1.1120 -0.9610 0.0570 C.ar 1 UNK -0.0070 6 C3 -0.9020 0.4200 -0.0130 C.ar 1 UNK -0.0453 7 C4 -1.9920 1.2780 -0.1860 C.ar 1 UNK -0.0113 8 C5 -3.2880 0.7630 -0.2570 C.ar 1 UNK -0.0059 9 C6 -4.4640 1.7120 -0.4680 C.3 1 UNK 0.0324 10 H 0.1120 0.8370 0.0710 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 10 1 9 7 8 ar 10 8 9 1 @MOLECULE FDBF04237_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9790 -2.3990 0.0890 N.3 1 UNK 0.0043 2 N1 -4.7620 -1.0930 -0.1570 N.pl3 1 UNK -0.1299 3 C 0.4640 0.9820 0.1000 C.ar 1 UNK -0.0004 4 C1 1.5760 0.2390 -0.3040 C.ar 1 UNK -0.0006 5 C2 2.8570 0.7900 -0.2100 C.ar 1 UNK -0.0086 6 C3 3.0370 2.0710 0.3190 C.ar 1 UNK -0.0490 7 C4 1.9260 2.8050 0.7470 C.ar 1 UNK -0.0296 8 C5 0.6430 2.2680 0.6180 C.ar 1 UNK -0.0049 9 C6 2.0960 4.1930 1.3530 C.3 1 UNK 0.0304 10 C7 -3.5030 -0.6130 -0.1350 C.ar 1 UNK 0.0828 11 C8 -2.4100 -1.4750 0.0100 C.ar 1 UNK 0.0175 12 C9 -1.1120 -0.9610 0.0570 C.ar 1 UNK 0.0014 13 C10 -0.9020 0.4200 -0.0130 C.ar 1 UNK -0.0002 14 C11 -1.9920 1.2780 -0.1860 C.ar 1 UNK -0.0029 15 C12 -3.2880 0.7630 -0.2570 C.ar 1 UNK -0.0053 16 C13 -4.4640 1.7120 -0.4680 C.3 1 UNK 0.0324 17 H 4.0430 2.5070 0.4000 H 1 UNK 0.0627 @BOND 1 1 2 1 2 2 10 1 3 3 4 ar 4 3 13 1 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 17 1 9 6 7 ar 10 7 8 ar 11 7 9 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 1 @MOLECULE FDBF04237_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.2700 2.6050 0.4190 N.pl3 1 UNK -0.1299 2 N1 5.3020 1.9930 -0.1940 N.3 1 UNK 0.0043 3 C 0.4640 0.9820 0.1000 C.ar 1 UNK -0.0002 4 C1 1.5760 0.2390 -0.3040 C.ar 1 UNK 0.0014 5 C2 2.8570 0.7900 -0.2100 C.ar 1 UNK 0.0175 6 C3 3.0370 2.0710 0.3190 C.ar 1 UNK 0.0828 7 C4 1.9260 2.8050 0.7470 C.ar 1 UNK -0.0053 8 C5 0.6430 2.2680 0.6180 C.ar 1 UNK -0.0029 9 C6 2.0960 4.1930 1.3530 C.3 1 UNK 0.0324 10 C7 -3.5030 -0.6130 -0.1350 C.ar 1 UNK -0.0490 11 C8 -2.4100 -1.4750 0.0100 C.ar 1 UNK -0.0086 12 C9 -1.1120 -0.9610 0.0570 C.ar 1 UNK -0.0006 13 C10 -0.9020 0.4200 -0.0130 C.ar 1 UNK -0.0004 14 C11 -1.9920 1.2780 -0.1860 C.ar 1 UNK -0.0049 15 C12 -3.2880 0.7630 -0.2570 C.ar 1 UNK -0.0296 16 C13 -4.4640 1.7120 -0.4680 C.3 1 UNK 0.0304 17 H -4.5310 -1.0050 -0.1530 H 1 UNK 0.0627 @BOND 1 1 2 1 2 1 6 1 3 3 4 ar 4 3 13 1 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 11 10 15 ar 12 10 17 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 1 @MOLECULE FDBF04239_H_10 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0892 2 H 14.5070 -7.0750 -0.9510 H 1 UNK 0.0627 3 C 15.5570 -9.2190 -1.3990 C.3 1 UNK 0.0214 4 C1 16.9620 -9.7690 -1.7060 C.3 1 UNK 0.0051 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 @MOLECULE FDBF04239_H_11 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0892 2 H 16.1960 -7.1110 -0.3620 H 1 UNK 0.0627 3 C 15.5570 -9.2190 -1.3990 C.3 1 UNK 0.0214 4 C1 16.9620 -9.7690 -1.7060 C.3 1 UNK 0.0051 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 @MOLECULE FDBF04239_H_13 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0892 2 C 13.8290 -6.8580 -0.7940 C.3 1 UNK 0.0214 3 C1 12.8020 -7.4190 -1.7940 C.3 1 UNK 0.0051 4 H 15.5460 -8.4940 -1.3150 H 1 UNK 0.0627 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 @MOLECULE FDBF04239_H_14 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0892 2 H 16.1960 -7.1110 -0.3620 H 1 UNK 0.0627 3 C 13.8290 -6.8580 -0.7940 C.3 1 UNK 0.0214 4 C1 12.8020 -7.4190 -1.7940 C.3 1 UNK 0.0051 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 @MOLECULE FDBF04239_H_16 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0892 2 C 16.6370 -6.9180 0.1860 C.3 1 UNK 0.0214 3 C1 18.0960 -7.3400 -0.0600 C.3 1 UNK 0.0051 4 H 15.5460 -8.4940 -1.3150 H 1 UNK 0.0627 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 @MOLECULE FDBF04239_H_17 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0892 2 C 16.6370 -6.9180 0.1860 C.3 1 UNK 0.0214 3 C1 18.0960 -7.3400 -0.0600 C.3 1 UNK 0.0051 4 H 14.5070 -7.0750 -0.9510 H 1 UNK 0.0627 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 @MOLECULE FDBF04239_H_19 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0210 2 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0359 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0253 4 H 1.5350 1.8100 -1.3530 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 4 1 3 2 3 1 @MOLECULE FDBF04239_H_20 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0051 2 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0892 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0214 4 H -3.0190 1.3590 -1.2850 H 1 UNK 0.0627 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 @MOLECULE FDBF04239_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0892 2 H 14.5070 -7.0750 -0.9510 H 1 UNK 0.0627 3 C 15.5570 -9.2190 -1.3990 C.3 1 UNK 0.0214 4 C1 16.9620 -9.7690 -1.7060 C.3 1 UNK 0.0051 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 @MOLECULE FDBF04239_H_3 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0892 2 H 16.1960 -7.1110 -0.3620 H 1 UNK 0.0627 3 C 15.5570 -9.2190 -1.3990 C.3 1 UNK 0.0214 4 C1 16.9620 -9.7690 -1.7060 C.3 1 UNK 0.0051 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 @MOLECULE FDBF04239_H_5 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0892 2 C 13.8290 -6.8580 -0.7940 C.3 1 UNK 0.0214 3 C1 12.8020 -7.4190 -1.7940 C.3 1 UNK 0.0051 4 H 15.5460 -8.4940 -1.3150 H 1 UNK 0.0627 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 @MOLECULE FDBF04239_H_6 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0892 2 H 16.1960 -7.1110 -0.3620 H 1 UNK 0.0627 3 C 13.8290 -6.8580 -0.7940 C.3 1 UNK 0.0214 4 C1 12.8020 -7.4190 -1.7940 C.3 1 UNK 0.0051 @BOND 1 1 3 1 2 1 2 1 3 3 4 1 @MOLECULE FDBF04239_H_8 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0892 2 C 16.6370 -6.9180 0.1860 C.3 1 UNK 0.0214 3 C1 18.0960 -7.3400 -0.0600 C.3 1 UNK 0.0051 4 H 15.5460 -8.4940 -1.3150 H 1 UNK 0.0627 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 @MOLECULE FDBF04239_H_9 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0892 2 C 16.6370 -6.9180 0.1860 C.3 1 UNK 0.0214 3 C1 18.0960 -7.3400 -0.0600 C.3 1 UNK 0.0051 4 H 14.5070 -7.0750 -0.9510 H 1 UNK 0.0627 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 @MOLECULE FDBF04240_H_1 2 1 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0671 2 H 15.5460 -8.4940 -1.3150 H 1 UNK 0.0671 @BOND 1 1 2 1 @MOLECULE FDBF04240_H_2 2 1 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0671 2 H 14.5070 -7.0750 -0.9510 H 1 UNK 0.0671 @BOND 1 1 2 1 @MOLECULE FDBF04240_H_3 2 1 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.0671 2 H 16.1960 -7.1110 -0.3620 H 1 UNK 0.0671 @BOND 1 1 2 1 @MOLECULE FDBF04240_H_4 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1030 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0221 3 C1 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0221 4 H -2.0070 0.1920 -0.3670 H 1 UNK 0.0589 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 @MOLECULE FDBF04240_H_5 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0657 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0008 3 C1 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0300 4 H 0.2940 1.3500 -1.4350 H 1 UNK 0.0365 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 @MOLECULE FDBF04240_H_6 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0047 2 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0832 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0259 4 C2 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0259 5 H -2.7810 -0.9070 0.3640 H 1 UNK 0.0362 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 1 @MOLECULE FDBF04242_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0615 2 O -6.0340 1.6570 -0.9380 O.3 1 UNK -0.3816 3 C1 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.1425 4 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0328 5 H -6.9230 1.0120 -0.8640 H 1 UNK 0.2105 @BOND 1 1 4 1 2 1 3 1 3 2 3 1 4 2 5 1 @MOLECULE FDBF04242_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0568 2 O -6.0340 1.6570 -0.9380 O.3 1 UNK -0.2200 3 C1 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.1868 4 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0863 5 H -1.2290 1.4500 -1.3810 H 1 UNK 0.0628 @BOND 1 1 4 1 2 1 3 1 3 2 3 1 4 4 5 1 @MOLECULE FDBF04243_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0888 2 C 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0267 3 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0351 4 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0345 5 H 3.0340 1.6720 -1.2840 H 1 UNK 0.0627 @BOND 1 1 2 1 2 1 5 1 3 2 4 1 4 3 4 1 @MOLECULE FDBF04244_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0214 2 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0614 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0208 4 C2 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0303 5 H 1.5350 1.8100 -1.3530 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 5 1 3 2 3 1 4 2 4 1 @MOLECULE FDBF04244_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0048 2 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1034 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0177 4 C2 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0220 5 H -2.0070 0.1920 -0.3670 H 1 UNK 0.0589 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 4 2 5 1 @MOLECULE FDBF04244_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0054 2 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0661 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0251 4 C2 -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0008 5 H -4.5260 1.1070 -1.2140 H 1 UNK 0.0365 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 4 4 5 1 @MOLECULE FDBF04244_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0836 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0212 3 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0047 4 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0050 5 C3 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0259 6 H -2.7810 -0.9070 0.3640 H 1 UNK 0.0362 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 2 4 1 5 3 6 1 @MOLECULE FDBF04244_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0792 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0170 3 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0262 4 C2 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0217 5 C3 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0262 6 H 1.5350 1.8100 -1.3530 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 2 4 1 5 4 6 1 @MOLECULE FDBF04244_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0836 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0212 3 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0259 4 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0050 5 C3 -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0047 6 H -4.5260 1.1070 -1.2140 H 1 UNK 0.0362 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 2 4 1 5 5 6 1 @MOLECULE FDBF04245_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0340 1.6570 -0.9380 O.3 1 UNK -0.3534 2 C -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0533 3 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0864 4 C1 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.1468 5 C2 -7.1890 0.8190 -0.8420 C.3 1 UNK 0.1423 6 C3 -8.4310 1.6880 -0.5690 C.3 1 UNK 0.0346 7 H -1.2290 1.4500 -1.3810 H 1 UNK 0.0628 @BOND 1 1 4 1 2 1 5 1 3 2 3 1 4 2 4 1 5 3 7 1 6 5 6 1 @MOLECULE FDBF04249_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0888 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0607 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0301 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0303 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0263 6 H 3.0340 1.6720 -1.2840 H 1 UNK 0.0627 @BOND 1 1 5 1 2 1 6 1 3 2 3 1 4 2 4 1 5 3 5 1 @MOLECULE FDBF04249_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0352 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1030 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0230 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0221 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0342 6 H -3.0190 1.3590 -1.2850 H 1 UNK 0.0589 @BOND 1 1 5 1 2 2 3 1 3 2 6 1 4 2 4 1 5 3 5 1 @MOLECULE FDBF04249_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0351 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0657 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0304 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0008 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0348 6 H -2.7810 -0.9070 0.3640 H 1 UNK 0.0365 @BOND 1 1 5 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 @MOLECULE FDBF04249_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0888 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0785 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0262 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0262 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0260 6 C3 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0262 7 H 3.0340 1.6720 -1.2840 H 1 UNK 0.0627 @BOND 1 1 5 1 2 1 7 1 3 2 3 1 4 2 6 1 5 2 4 1 6 3 5 1 @MOLECULE FDBF04249_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0351 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0832 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0265 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0047 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0345 6 C3 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0259 7 H -2.7810 -0.9070 0.3640 H 1 UNK 0.0362 @BOND 1 1 5 1 2 2 3 1 3 2 6 1 4 2 4 1 5 3 5 1 6 4 7 1 @MOLECULE FDBF04249_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0351 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0832 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0265 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0259 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0345 6 C3 -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0047 7 H -4.5260 1.1070 -1.2140 H 1 UNK 0.0362 @BOND 1 1 5 1 2 2 3 1 3 2 6 1 4 2 4 1 5 3 5 1 6 6 7 1 @MOLECULE FDBF04254_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1006 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0221 3 O -3.0780 -1.7560 1.7220 O.3 1 UNK -0.2200 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0531 5 C2 -3.1120 -1.1930 0.4090 C.3 1 UNK 0.1865 6 H -3.0190 1.3590 -1.2850 H 1 UNK 0.0589 @BOND 1 1 2 1 2 1 6 1 3 1 4 1 4 3 5 1 5 4 5 1 @MOLECULE FDBF04254_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0633 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0007 3 O -3.0780 -1.7560 1.7220 O.3 1 UNK -0.2200 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0605 5 C2 -3.1120 -1.1930 0.4090 C.3 1 UNK 0.1871 6 H 0.2940 1.3500 -1.4350 H 1 UNK 0.0365 @BOND 1 1 2 1 2 1 4 1 3 2 6 1 4 3 5 1 5 4 5 1 @MOLECULE FDBF04254_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0585 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0304 3 O -3.0780 -1.7560 1.7220 O.3 1 UNK -0.3816 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0570 5 C2 -3.1120 -1.1930 0.4090 C.3 1 UNK 0.1421 6 H -3.9130 -2.4620 1.8390 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 4 1 3 3 5 1 4 3 6 1 5 4 5 1 @MOLECULE FDBF04254_H_4 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0340 1.6570 -0.9380 O.3 1 UNK -0.3816 2 C -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0531 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0262 4 C2 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0262 5 C3 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.1418 6 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0763 7 H -6.9230 1.0120 -0.8640 H 1 UNK 0.2105 @BOND 1 1 5 1 2 1 7 1 3 2 6 1 4 2 5 1 5 3 6 1 6 4 6 1 @MOLECULE FDBF04254_H_5 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0340 1.6570 -0.9380 O.3 1 UNK -0.2200 2 C -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0566 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0046 4 C2 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0259 5 C3 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.1867 6 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0808 7 H 0.2940 1.3500 -1.4350 H 1 UNK 0.0362 @BOND 1 1 5 1 2 2 6 1 3 2 5 1 4 3 7 1 5 3 6 1 6 4 6 1 @MOLECULE FDBF04254_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0340 1.6570 -0.9380 O.3 1 UNK -0.2200 2 C -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0566 3 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0259 4 C2 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0046 5 C3 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.1867 6 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0808 7 H -2.7810 -0.9070 0.3640 H 1 UNK 0.0362 @BOND 1 1 5 1 2 2 6 1 3 2 5 1 4 3 6 1 5 4 6 1 6 4 7 1 @MOLECULE FDBF04256_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1009 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0178 3 O -3.0780 -1.7560 1.7220 O.3 1 UNK -0.2200 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0531 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0048 6 C3 -3.1120 -1.1930 0.4090 C.3 1 UNK 0.1865 7 H -3.0190 1.3590 -1.2850 H 1 UNK 0.0589 @BOND 1 1 2 1 2 1 7 1 3 1 4 1 4 2 5 1 5 3 6 1 6 4 6 1 @MOLECULE FDBF04256_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0588 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0254 3 O -3.0780 -1.7560 1.7220 O.3 1 UNK -0.3816 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0570 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0054 6 C3 -3.1120 -1.1930 0.4090 C.3 1 UNK 0.1421 7 H -3.9130 -2.4620 1.8390 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 3 6 1 5 3 7 1 6 4 6 1 @MOLECULE FDBF04256_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0590 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0209 3 O -3.0780 -1.7560 1.7220 O.3 1 UNK -0.2200 4 C1 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0608 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0214 6 C3 -3.1120 -1.1930 0.4090 C.3 1 UNK 0.1871 7 H 1.5350 1.8100 -1.3530 H 1 UNK 0.0316 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 3 6 1 5 4 6 1 6 5 7 1 @MOLECULE FDBF04256_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0768 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0217 3 O 6.0500 1.3740 -0.9380 O.3 1 UNK -0.2200 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0170 5 C2 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0569 6 C3 1.9680 3.2230 0.2510 C.3 1 UNK 0.0262 7 C4 4.8970 2.1810 -1.1880 C.3 1 UNK 0.1867 8 H -1.5190 1.2210 -1.3530 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 4 1 5 2 8 1 6 3 7 1 7 5 7 1 @MOLECULE FDBF04256_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0766 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0050 3 O 6.0500 1.3740 -0.9380 O.3 1 UNK -0.3816 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0216 5 C2 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0531 6 C3 1.9680 3.2230 0.2510 C.3 1 UNK 0.0262 7 C4 4.8970 2.1810 -1.1880 C.3 1 UNK 0.1418 8 H 6.9380 2.0180 -0.8640 H 1 UNK 0.2105 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 4 1 5 3 7 1 6 3 8 1 7 5 7 1 @MOLECULE FDBF04256_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0812 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0050 3 O 6.0500 1.3740 -0.9380 O.3 1 UNK -0.2200 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0213 5 C2 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0566 6 C3 1.9680 3.2230 0.2510 C.3 1 UNK -0.0046 7 C4 4.8970 2.1810 -1.1880 C.3 1 UNK 0.1867 8 H 2.7960 3.9380 0.3640 H 1 UNK 0.0362 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 4 1 5 3 7 1 6 5 7 1 7 6 8 1 @MOLECULE FDBF04256_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0766 2 O 6.0500 1.3740 -0.9380 O.3 1 UNK -0.3816 3 C 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0262 4 C1 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0531 5 C2 1.9680 3.2230 0.2510 C.3 1 UNK 0.0216 6 C3 4.8970 2.1810 -1.1880 C.3 1 UNK 0.1418 7 C4 3.1270 4.2240 0.4090 C.3 1 UNK 0.0050 8 H 6.9380 2.0180 -0.8640 H 1 UNK 0.2105 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 6 1 5 2 8 1 6 4 6 1 7 5 7 1 @MOLECULE FDBF04256_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0812 2 O 6.0500 1.3740 -0.9380 O.3 1 UNK -0.2200 3 C 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0046 4 C1 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0566 5 C2 1.9680 3.2230 0.2510 C.3 1 UNK 0.0213 6 C3 4.8970 2.1810 -1.1880 C.3 1 UNK 0.1867 7 C4 3.1270 4.2240 0.4090 C.3 1 UNK 0.0050 8 H -0.2780 1.6810 -1.4350 H 1 UNK 0.0362 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 6 1 5 3 8 1 6 4 6 1 7 5 7 1 @MOLECULE FDBF04256_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0768 2 O 6.0500 1.3740 -0.9380 O.3 1 UNK -0.2200 3 C 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0262 4 C1 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0569 5 C2 1.9680 3.2230 0.2510 C.3 1 UNK 0.0170 6 C3 4.8970 2.1810 -1.1880 C.3 1 UNK 0.1867 7 C4 3.1270 4.2240 0.4090 C.3 1 UNK -0.0217 8 H 3.1010 4.6570 1.4200 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 6 1 5 4 6 1 6 5 7 1 7 7 8 1 @MOLECULE FDBF04257_H_11 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.1037 2 C 16.6370 -6.9180 0.1860 C.3 1 UNK 0.0177 3 C1 18.0960 -7.3400 -0.0600 C.3 1 UNK 0.0048 4 C2 13.8290 -6.8580 -0.7940 C.3 1 UNK 0.0177 5 C3 12.8020 -7.4190 -1.7940 C.3 1 UNK 0.0048 6 H 15.5460 -8.4940 -1.3150 H 1 UNK 0.0589 @BOND 1 1 6 1 2 1 4 1 3 1 2 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF04257_H_15 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0253 2 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0208 3 C2 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0214 4 C3 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.0054 5 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0618 6 H 1.5350 1.8100 -1.3530 H 1 UNK 0.0316 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 2 5 1 5 3 6 1 @MOLECULE FDBF04257_H_16 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0177 2 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0177 3 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0048 4 C3 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.0048 5 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.1037 6 H -2.0070 0.1920 -0.3670 H 1 UNK 0.0589 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 2 5 1 5 5 6 1 @MOLECULE FDBF04257_H_17 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0212 2 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0212 3 C2 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0047 4 C3 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0050 5 C4 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.0050 6 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0840 7 H -2.7810 -0.9070 0.3640 H 1 UNK 0.0362 @BOND 1 1 6 1 2 1 5 1 3 2 4 1 4 2 6 1 5 3 6 1 6 3 7 1 @MOLECULE FDBF04257_H_18 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0215 2 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0170 3 C2 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0261 4 C3 0.6740 1.1300 -1.4350 C.3 1 UNK -0.0217 5 C4 -4.8810 0.8500 -1.1890 C.3 1 UNK 0.0050 6 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0796 7 H 1.5350 1.8100 -1.3530 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 5 1 3 2 4 1 4 2 6 1 5 3 6 1 6 4 7 1 @MOLECULE FDBF04257_H_19 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0170 2 C1 -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0215 3 C2 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0261 4 C3 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0050 5 C4 -4.8810 0.8500 -1.1890 C.3 1 UNK -0.0217 6 P -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0796 7 H -5.7690 1.4710 -0.9960 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 5 1 3 2 4 1 4 2 6 1 5 3 6 1 6 5 7 1 @MOLECULE FDBF04257_H_20 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0799 2 C -0.6580 1.9010 -1.4350 C.3 1 UNK -0.0217 3 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0170 4 C2 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0215 5 C3 1.9680 3.2230 0.2510 C.3 1 UNK 0.0215 6 C4 4.8970 2.1810 -1.1880 C.3 1 UNK 0.0050 7 C5 3.1270 4.2240 0.4090 C.3 1 UNK 0.0050 8 H -1.5190 1.2210 -1.3530 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 1 5 2 8 1 6 4 6 1 7 5 7 1 @MOLECULE FDBF04257_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.1037 2 H 16.1960 -7.1110 -0.3620 H 1 UNK 0.0589 3 C 13.8290 -6.8580 -0.7940 C.3 1 UNK 0.0177 4 C1 12.8020 -7.4190 -1.7940 C.3 1 UNK 0.0048 5 C2 15.5570 -9.2190 -1.3990 C.3 1 UNK 0.0177 6 C3 16.9620 -9.7690 -1.7060 C.3 1 UNK 0.0048 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF04257_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.1037 2 C 16.6370 -6.9180 0.1860 C.3 1 UNK 0.0177 3 C1 18.0960 -7.3400 -0.0600 C.3 1 UNK 0.0048 4 H 14.5070 -7.0750 -0.9510 H 1 UNK 0.0589 5 C2 15.5570 -9.2190 -1.3990 C.3 1 UNK 0.0177 6 C3 16.9620 -9.7690 -1.7060 C.3 1 UNK 0.0048 @BOND 1 1 5 1 2 1 4 1 3 1 2 1 4 2 3 1 5 5 6 1 @MOLECULE FDBF04257_H_6 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.1037 2 C 16.6370 -6.9180 0.1860 C.3 1 UNK 0.0177 3 C1 18.0960 -7.3400 -0.0600 C.3 1 UNK 0.0048 4 C2 13.8290 -6.8580 -0.7940 C.3 1 UNK 0.0177 5 C3 12.8020 -7.4190 -1.7940 C.3 1 UNK 0.0048 6 H 15.5460 -8.4940 -1.3150 H 1 UNK 0.0589 @BOND 1 1 6 1 2 1 4 1 3 1 2 1 4 2 3 1 5 4 5 1 @MOLECULE FDBF04257_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.1037 2 H 16.1960 -7.1110 -0.3620 H 1 UNK 0.0589 3 C 13.8290 -6.8580 -0.7940 C.3 1 UNK 0.0177 4 C1 12.8020 -7.4190 -1.7940 C.3 1 UNK 0.0048 5 C2 15.5570 -9.2190 -1.3990 C.3 1 UNK 0.0177 6 C3 16.9620 -9.7690 -1.7060 C.3 1 UNK 0.0048 @BOND 1 1 5 1 2 1 3 1 3 1 2 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF04257_H_9 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P 15.5300 -7.4020 -1.1880 P.3 1 UNK -0.1037 2 C 16.6370 -6.9180 0.1860 C.3 1 UNK 0.0177 3 C1 18.0960 -7.3400 -0.0600 C.3 1 UNK 0.0048 4 H 14.5070 -7.0750 -0.9510 H 1 UNK 0.0589 5 C2 15.5570 -9.2190 -1.3990 C.3 1 UNK 0.0177 6 C3 16.9620 -9.7690 -1.7060 C.3 1 UNK 0.0048 @BOND 1 1 5 1 2 1 4 1 3 1 2 1 4 2 3 1 5 5 6 1 @MOLECULE FDBF04258_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1030 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0607 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0297 4 C1 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0221 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0227 6 C3 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0303 7 H 2.0230 2.8390 -0.3670 H 1 UNK 0.0589 @BOND 1 1 5 1 2 1 4 1 3 1 7 1 4 2 3 1 5 2 6 1 6 3 5 1 @MOLECULE FDBF04258_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0657 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0607 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0303 4 C1 3.6510 1.2820 -1.2750 C.3 1 UNK -0.0008 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0300 6 C3 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0303 7 H 4.5420 1.9240 -1.2130 H 1 UNK 0.0365 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 2 6 1 5 3 5 1 6 4 7 1 @MOLECULE FDBF04258_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1030 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0785 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0259 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0223 5 C2 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0262 6 C3 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0262 7 C4 1.9680 3.2230 0.2510 C.3 1 UNK 0.0221 8 H 3.0340 1.6720 -1.2840 H 1 UNK 0.0589 @BOND 1 1 4 1 2 1 8 1 3 1 7 1 4 2 3 1 5 2 5 1 6 2 6 1 7 3 4 1 @MOLECULE FDBF04258_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0607 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0832 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0262 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0300 5 C2 -3.6350 1.7490 -1.2750 C.3 1 UNK -0.0047 6 C3 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0259 7 C4 1.9680 3.2230 0.2510 C.3 1 UNK 0.0303 8 H -4.5260 1.1070 -1.2140 H 1 UNK 0.0362 @BOND 1 1 4 1 2 1 7 1 3 2 3 1 4 2 5 1 5 2 6 1 6 3 4 1 7 5 8 1 @MOLECULE FDBF04258_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0607 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0832 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0262 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0300 5 C2 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0259 6 C3 -1.9520 -0.1920 0.2510 C.3 1 UNK -0.0047 7 C4 1.9680 3.2230 0.2510 C.3 1 UNK 0.0303 8 H -2.7810 -0.9070 0.3640 H 1 UNK 0.0362 @BOND 1 1 4 1 2 1 7 1 3 2 3 1 4 2 5 1 5 2 6 1 6 3 4 1 7 6 8 1 @MOLECULE FDBF04258_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0657 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0785 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0265 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0297 5 C2 -3.6350 1.7490 -1.2750 C.3 1 UNK 0.0262 6 C3 -1.9520 -0.1920 0.2510 C.3 1 UNK 0.0262 7 C4 1.9680 3.2230 0.2510 C.3 1 UNK -0.0008 8 H 2.7960 3.9380 0.3640 H 1 UNK 0.0365 @BOND 1 1 4 1 2 1 7 1 3 2 3 1 4 2 5 1 5 2 6 1 6 3 4 1 7 7 8 1 @MOLECULE FDBF04260_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.1033 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0352 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0342 4 C1 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0177 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0230 6 C3 4.8970 2.1810 -1.1880 C.3 1 UNK 0.0048 7 H 2.0230 2.8390 -0.3670 H 1 UNK 0.0589 @BOND 1 1 5 1 2 1 4 1 3 1 7 1 4 2 3 1 5 3 5 1 6 4 6 1 @MOLECULE FDBF04260_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0611 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0888 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0263 4 C1 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0254 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0301 6 C3 4.8970 2.1810 -1.1880 C.3 1 UNK 0.0054 7 H -3.0190 1.3590 -1.2850 H 1 UNK 0.0627 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 2 7 1 5 3 5 1 6 4 6 1 @MOLECULE FDBF04260_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0614 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0351 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0348 4 C1 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0208 5 C2 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0307 6 C3 4.8970 2.1810 -1.1880 C.3 1 UNK -0.0214 7 H 5.7850 1.5600 -0.9950 H 1 UNK 0.0316 @BOND 1 1 5 1 2 1 4 1 3 2 3 1 4 3 5 1 5 4 6 1 6 6 7 1 @MOLECULE FDBF04260_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0789 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0888 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0260 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0262 5 C2 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0215 6 C3 1.9680 3.2230 0.2510 C.3 1 UNK 0.0262 7 C4 4.8970 2.1810 -1.1880 C.3 1 UNK 0.0050 8 H -3.0190 1.3590 -1.2850 H 1 UNK 0.0627 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 3 1 5 2 8 1 6 3 4 1 7 5 7 1 @MOLECULE FDBF04260_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0836 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0351 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0345 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0265 5 C2 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0212 6 C3 1.9680 3.2230 0.2510 C.3 1 UNK -0.0047 7 C4 4.8970 2.1810 -1.1880 C.3 1 UNK 0.0050 8 H 2.7960 3.9380 0.3640 H 1 UNK 0.0362 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 3 1 5 3 4 1 6 5 7 1 7 6 8 1 @MOLECULE FDBF04260_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0792 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0351 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0345 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0268 5 C2 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0170 6 C3 1.9680 3.2230 0.2510 C.3 1 UNK 0.0262 7 C4 4.8970 2.1810 -1.1880 C.3 1 UNK -0.0217 8 H 5.7850 1.5600 -0.9950 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 3 1 5 3 4 1 6 5 7 1 7 7 8 1 @MOLECULE FDBF04260_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0789 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0888 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0260 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0262 5 C2 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0262 6 C3 1.9680 3.2230 0.2510 C.3 1 UNK 0.0215 7 C4 3.1270 4.2240 0.4090 C.3 1 UNK 0.0050 8 H -3.0190 1.3590 -1.2850 H 1 UNK 0.0627 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 3 1 5 2 8 1 6 3 4 1 7 6 7 1 @MOLECULE FDBF04260_H_8 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0836 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0351 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0345 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0265 5 C2 3.6510 1.2820 -1.2750 C.3 1 UNK -0.0047 6 C3 1.9680 3.2230 0.2510 C.3 1 UNK 0.0212 7 C4 3.1270 4.2240 0.4090 C.3 1 UNK 0.0050 8 H 4.5420 1.9240 -1.2130 H 1 UNK 0.0362 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 3 1 5 3 4 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF04260_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1050 2.2600 -1.2990 P.3 1 UNK -0.0792 2 P1 -2.0890 0.7700 -1.2990 P.3 1 UNK -0.0351 3 C -0.6580 1.9010 -1.4350 C.3 1 UNK 0.0345 4 C1 0.6740 1.1300 -1.4350 C.3 1 UNK 0.0268 5 C2 3.6510 1.2820 -1.2750 C.3 1 UNK 0.0262 6 C3 1.9680 3.2230 0.2510 C.3 1 UNK 0.0170 7 C4 3.1270 4.2240 0.4090 C.3 1 UNK -0.0217 8 H 3.1010 4.6570 1.4200 H 1 UNK 0.0316 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 3 1 5 3 4 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF04262_H_10 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8210 -2.1160 0.0700 C.ar 1 UNK -0.0436 2 C1 -1.4500 -1.9230 -0.0960 C.ar 1 UNK -0.0082 3 C2 -0.9320 -0.6300 -0.1800 C.ar 1 UNK 0.0009 4 C3 -1.7870 0.4690 -0.1000 C.ar 1 UNK 0.0176 5 C4 -3.1590 0.2760 0.0650 C.ar 1 UNK 0.0677 6 C5 -3.6760 -1.0170 0.1500 C.ar 1 UNK 0.0093 7 O -2.7770 2.7760 -1.3170 O.2 1 UNK -0.2440 8 C6 -3.7300 2.6160 -0.5490 C.ar 1 UNK 0.3567 9 N -4.0470 1.4190 0.1490 N.ar 1 UNK -0.2573 10 C7 -5.2220 1.3500 0.8910 C.ar 1 UNK 0.0894 11 C8 -6.0890 2.3540 1.0260 C.ar 1 UNK 0.0817 12 C9 -5.8170 3.6390 0.3650 C.ar 1 UNK 0.2846 13 O1 -6.5950 4.5830 0.4690 O.2 1 UNK -0.2650 14 N1 -4.6400 3.6660 -0.3590 N.ar 1 UNK -0.1528 15 H -3.2430 -3.1300 0.1380 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 15 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 7 8 2 10 8 14 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 14 ar 16 12 13 2 @MOLECULE FDBF04262_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 I -2.6310 -3.0210 0.3530 I 1 UNK -0.0359 2 C -2.1100 -1.0550 0.1150 C.ar 1 UNK 0.1049 3 C1 -0.8340 -0.6710 -0.0210 C.ar 1 UNK 0.0866 4 N -0.4270 0.6480 -0.1840 N.ar 1 UNK -0.3035 5 C2 -1.3780 1.6900 -0.2150 C.ar 1 UNK 0.3496 6 O -1.0880 2.8800 -0.3550 O.2 1 UNK -0.2446 7 N1 -2.7080 1.2820 -0.0730 N.ar 1 UNK -0.1529 8 C3 -3.1750 -0.0150 0.0920 C.ar 1 UNK 0.2898 9 O1 -4.3660 -0.2870 0.2110 O.2 1 UNK -0.2645 10 H 0.6490 0.8550 -0.2870 H 1 UNK 0.1705 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 6 2 8 5 7 ar 9 7 8 ar 10 8 9 2 @MOLECULE FDBF04262_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.4200 -2.4240 0.3140 F 1 UNK -0.1975 2 C -2.0810 -1.1350 0.1370 C.ar 1 UNK 0.2147 3 C1 -0.8170 -0.7410 -0.0040 C.ar 1 UNK 0.1110 4 N -0.4550 0.5870 -0.1860 N.ar 1 UNK -0.3020 5 C2 -1.4440 1.5990 -0.2290 C.ar 1 UNK 0.3496 6 O -1.1940 2.7960 -0.3860 O.2 1 UNK -0.2446 7 N1 -2.7650 1.1490 -0.0770 N.ar 1 UNK -0.1514 8 C3 -3.1840 -0.1620 0.1070 C.ar 1 UNK 0.3120 9 O1 -4.3510 -0.5120 0.2370 O.2 1 UNK -0.2625 10 H 0.6130 0.8300 -0.2950 H 1 UNK 0.1706 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 6 2 8 5 7 ar 9 7 8 ar 10 8 9 2 @MOLECULE FDBF04262_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2160 -3.3720 0.3040 O.2 1 UNK -0.2446 2 C -0.3830 -2.2990 0.2070 C.ar 1 UNK 0.3495 3 N 0.2560 -1.0410 0.1980 N.ar 1 UNK -0.3038 4 C1 -0.4910 0.1250 0.0840 C.ar 1 UNK 0.0809 5 C2 -1.8250 0.1620 -0.0230 C.ar 1 UNK 0.0811 6 C3 -2.5700 -1.1250 -0.0200 C.ar 1 UNK 0.2846 7 O1 -3.7940 -1.1610 -0.1130 O.2 1 UNK -0.2650 8 N1 -1.7770 -2.2570 0.0950 N.ar 1 UNK -0.1533 9 H 1.3500 -0.9560 0.2800 H 1 UNK 0.1705 @BOND 1 1 2 2 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 6 ar 8 6 7 2 9 6 8 ar @MOLECULE FDBF04262_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3990 -2.8370 0.4450 O.2 1 UNK -0.2446 2 C -1.8210 -1.6940 0.2550 C.ar 1 UNK 0.3495 3 N -0.9900 -0.5510 0.2030 N.ar 1 UNK -0.3041 4 C1 -1.5480 0.7050 -0.0160 C.ar 1 UNK 0.0764 5 C2 -2.8550 0.9380 -0.1880 C.ar 1 UNK 0.0531 6 C3 -3.7900 -0.2180 -0.1450 C.ar 1 UNK 0.2804 7 O1 -5.0000 -0.0730 -0.2950 O.2 1 UNK -0.2654 8 N1 -3.1860 -1.4470 0.0750 N.ar 1 UNK -0.1536 9 C4 -3.4300 2.2980 -0.4220 C.3 1 UNK 0.0377 10 H 0.0990 -0.6280 0.3320 H 1 UNK 0.1705 @BOND 1 1 2 2 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 2 10 6 8 ar @MOLECULE FDBF04262_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9310 -0.3030 1.0870 C.3 1 UNK 0.0850 2 O -0.5570 -3.0580 1.2700 O.2 1 UNK -0.2462 3 C1 0.3490 -2.3880 0.7620 C.ar 1 UNK 0.3336 4 N 0.2740 -0.9880 0.6130 N.ar 1 UNK -0.2840 5 C2 1.2900 -0.2200 0.0350 C.ar 1 UNK 0.0842 6 C3 2.4010 -0.8340 -0.4090 C.ar 1 UNK 0.0796 7 C4 2.5930 -2.2920 -0.3100 C.ar 1 UNK 0.2659 8 O1 3.6300 -2.7880 -0.7460 O.2 1 UNK -0.2668 9 N1 1.5400 -2.9820 0.2860 N.ar 1 UNK -0.2467 10 C5 1.6530 -4.4300 0.4250 C.3 1 UNK 0.1382 11 H -1.7000 -0.2310 0.3030 H 1 UNK 0.0572 @BOND 1 1 11 1 2 1 4 1 3 2 3 2 4 3 9 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 2 10 7 9 ar 11 9 10 1 @MOLECULE FDBF04262_H_6 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9310 -0.3030 1.0870 C.3 1 UNK 0.1344 2 O -0.5570 -3.0580 1.2700 O.2 1 UNK -0.2462 3 C1 0.3490 -2.3880 0.7620 C.ar 1 UNK 0.3334 4 N 0.2740 -0.9880 0.6130 N.ar 1 UNK -0.2863 5 C2 1.2900 -0.2200 0.0350 C.ar 1 UNK 0.0233 6 C3 2.4010 -0.8340 -0.4090 C.ar 1 UNK 0.0696 7 C4 2.5930 -2.2920 -0.3100 C.ar 1 UNK 0.2652 8 O1 3.6300 -2.7880 -0.7460 O.2 1 UNK -0.2668 9 N1 1.5400 -2.9820 0.2860 N.ar 1 UNK -0.2467 10 C5 1.6530 -4.4300 0.4250 C.3 1 UNK 0.1382 11 H 1.2200 0.8730 -0.0740 H 1 UNK 0.0819 @BOND 1 1 4 1 2 2 3 2 3 3 9 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 11 1 8 6 7 ar 9 7 8 2 10 7 9 ar 11 9 10 1 @MOLECULE FDBF04262_H_7 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9800 -0.2050 0.0170 C.ar 1 UNK 0.0101 2 C1 -3.2040 0.4110 0.2590 C.ar 1 UNK 0.0663 3 C2 -4.1560 0.4840 -0.7580 C.ar 1 UNK 0.0100 4 C3 -3.8790 -0.0590 -2.0130 C.ar 1 UNK 0.0007 5 C4 -2.6500 -0.6750 -2.2510 C.ar 1 UNK -0.0002 6 C5 -1.6990 -0.7490 -1.2340 C.ar 1 UNK -0.0017 7 N -3.7620 1.4340 2.5740 N.1 1 UNK -0.1908 8 C6 -3.5120 0.9760 1.5370 C.1 1 UNK 0.1002 9 C7 -0.9310 -0.3030 1.0870 C.3 1 UNK 0.1373 10 O -0.5570 -3.0580 1.2700 O.2 1 UNK -0.2462 11 C8 0.3490 -2.3880 0.7620 C.ar 1 UNK 0.3336 12 N1 0.2740 -0.9880 0.6130 N.ar 1 UNK -0.2841 13 C9 1.2900 -0.2200 0.0350 C.ar 1 UNK 0.0236 14 C10 2.4010 -0.8340 -0.4090 C.ar 1 UNK 0.0696 15 C11 2.5930 -2.2920 -0.3100 C.ar 1 UNK 0.2652 16 O1 3.6300 -2.7880 -0.7460 O.2 1 UNK -0.2668 17 N2 1.5400 -2.9820 0.2860 N.ar 1 UNK -0.2467 18 C12 1.6530 -4.4300 0.4250 C.3 1 UNK 0.1382 19 H 1.2200 0.8730 -0.0740 H 1 UNK 0.0819 @BOND 1 1 6 ar 2 1 2 ar 3 1 9 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 3 10 9 12 1 11 10 11 2 12 11 17 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 13 19 1 17 14 15 ar 18 15 16 2 19 15 17 ar 20 17 18 1 @MOLECULE FDBF04262_H_8 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5570 -3.0580 1.2700 O.2 1 UNK -0.2464 2 C 0.3490 -2.3880 0.7620 C.ar 1 UNK 0.3306 3 N 0.2740 -0.9880 0.6130 N.ar 1 UNK -0.3052 4 C1 1.2900 -0.2200 0.0350 C.ar 1 UNK 0.0808 5 C2 2.4010 -0.8340 -0.4090 C.ar 1 UNK 0.0794 6 C3 2.5930 -2.2920 -0.3100 C.ar 1 UNK 0.2659 7 O1 3.6300 -2.7880 -0.7460 O.2 1 UNK -0.2668 8 N1 1.5400 -2.9820 0.2860 N.ar 1 UNK -0.2469 9 C4 1.6530 -4.4300 0.4250 C.3 1 UNK 0.1382 10 H -0.6310 -0.4730 0.9690 H 1 UNK 0.1705 @BOND 1 1 2 2 2 2 8 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 6 7 2 9 6 8 ar 10 8 9 1 @MOLECULE FDBF04262_H_9 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8210 -2.1160 0.0700 C.ar 1 UNK -0.0068 2 C1 -1.4500 -1.9230 -0.0960 C.ar 1 UNK -0.0450 3 C2 -0.9320 -0.6300 -0.1800 C.ar 1 UNK -0.0068 4 C3 -1.7870 0.4690 -0.1000 C.ar 1 UNK 0.0170 5 C4 -3.1590 0.2760 0.0650 C.ar 1 UNK 0.0683 6 C5 -3.6760 -1.0170 0.1500 C.ar 1 UNK 0.0170 7 O -2.7770 2.7760 -1.3170 O.2 1 UNK -0.2440 8 C6 -3.7300 2.6160 -0.5490 C.ar 1 UNK 0.3567 9 N -4.0470 1.4190 0.1490 N.ar 1 UNK -0.2573 10 C7 -5.2220 1.3500 0.8910 C.ar 1 UNK 0.0894 11 C8 -6.0890 2.3540 1.0260 C.ar 1 UNK 0.0817 12 C9 -5.8170 3.6390 0.3650 C.ar 1 UNK 0.2846 13 O1 -6.5950 4.5830 0.4690 O.2 1 UNK -0.2650 14 N1 -4.6400 3.6660 -0.3590 N.ar 1 UNK -0.1528 15 H -0.7820 -2.7950 -0.1580 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 15 1 5 3 4 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 7 8 2 10 8 14 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 14 ar 16 12 13 2 @MOLECULE FDBF04263_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4870 -0.4070 -0.3510 C.ar 1 UNK -0.0451 2 C1 1.3870 -0.8760 0.6050 C.ar 1 UNK -0.0083 3 C2 2.7680 -0.6660 0.4530 C.ar 1 UNK -0.0005 4 C3 3.2410 0.0290 -0.6850 C.ar 1 UNK 0.0013 5 C4 2.3200 0.4940 -1.6380 C.ar 1 UNK -0.0006 6 C5 0.9520 0.2770 -1.4710 C.ar 1 UNK -0.0083 7 C6 4.6220 0.2380 -0.8370 C.ar 1 UNK 0.0180 8 C7 5.5220 -0.2310 0.1200 C.ar 1 UNK 0.0906 9 C8 5.0570 -0.9150 1.2390 C.ar 1 UNK 0.0180 10 C9 3.6890 -1.1320 1.4060 C.ar 1 UNK 0.0014 11 S 7.5190 1.5970 0.1330 S.O2 1 UNK 0.0750 12 O 8.8930 1.6310 -0.3310 O.2 1 UNK -0.1528 13 O1 6.5550 2.5660 -0.3480 O.2 1 UNK -0.1528 14 N 6.9220 -0.0090 -0.0490 N.pl3 1 UNK -0.1006 15 C10 7.5710 1.7130 1.9070 C.3 1 UNK 0.2016 16 H -0.5920 -0.5770 -0.2210 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 16 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 10 ar 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 7 8 ar 11 8 14 1 12 8 9 ar 13 9 10 ar 14 11 13 2 15 11 12 2 16 11 14 1 17 11 15 1 @MOLECULE FDBF04265_H_1 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8210 -2.1160 0.0700 C.ar 1 UNK -0.0291 2 C1 -1.4500 -1.9230 -0.0960 C.ar 1 UNK -0.0489 3 C2 -0.9320 -0.6300 -0.1800 C.ar 1 UNK -0.0071 4 C3 -1.7870 0.4690 -0.1000 C.ar 1 UNK 0.0170 5 C4 -3.1590 0.2760 0.0650 C.ar 1 UNK 0.0680 6 C5 -3.6760 -1.0170 0.1500 C.ar 1 UNK 0.0128 7 C6 -3.3940 -3.4920 0.1630 C.3 1 UNK 0.0184 8 C7 -4.9420 -3.4470 0.3450 C.3 1 UNK 0.0044 9 C8 -3.1460 -4.4070 -1.0810 C.3 1 UNK 0.0044 10 C9 -2.7990 -4.2700 1.3770 C.3 1 UNK 0.0044 11 O -2.7770 2.7760 -1.3170 O.2 1 UNK -0.2440 12 C10 -3.7300 2.6160 -0.5490 C.ar 1 UNK 0.3567 13 N -4.0470 1.4190 0.1490 N.ar 1 UNK -0.2573 14 C11 -5.2220 1.3500 0.8910 C.ar 1 UNK 0.0894 15 C12 -6.0890 2.3540 1.0260 C.ar 1 UNK 0.0817 16 C13 -5.8170 3.6390 0.3650 C.ar 1 UNK 0.2846 17 O1 -6.5950 4.5830 0.4690 O.2 1 UNK -0.2650 18 N1 -4.6400 3.6660 -0.3590 N.ar 1 UNK -0.1528 19 H -0.7820 -2.7950 -0.1580 H 1 UNK 0.0627 @BOND 1 1 2 ar 2 1 6 ar 3 1 7 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 4 5 ar 8 5 13 1 9 5 6 ar 10 7 9 1 11 7 8 1 12 7 10 1 13 11 12 2 14 12 18 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 18 ar 20 16 17 2 @MOLECULE FDBF04265_H_2 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8210 -2.1160 0.0700 C.ar 1 UNK -0.0220 2 C1 -1.4500 -1.9230 -0.0960 C.ar 1 UNK -0.0125 3 C2 -0.9320 -0.6300 -0.1800 C.ar 1 UNK -0.0439 4 C3 -1.7870 0.4690 -0.1000 C.ar 1 UNK 0.0093 5 C4 -3.1590 0.2760 0.0650 C.ar 1 UNK 0.0674 6 C5 -3.6760 -1.0170 0.1500 C.ar 1 UNK 0.0133 7 C6 -3.3940 -3.4920 0.1630 C.3 1 UNK 0.0190 8 C7 -4.9420 -3.4470 0.3450 C.3 1 UNK 0.0044 9 C8 -3.1460 -4.4070 -1.0810 C.3 1 UNK 0.0044 10 C9 -2.7990 -4.2700 1.3770 C.3 1 UNK 0.0044 11 O -2.7770 2.7760 -1.3170 O.2 1 UNK -0.2440 12 C10 -3.7300 2.6160 -0.5490 C.ar 1 UNK 0.3567 13 N -4.0470 1.4190 0.1490 N.ar 1 UNK -0.2574 14 C11 -5.2220 1.3500 0.8910 C.ar 1 UNK 0.0894 15 C12 -6.0890 2.3540 1.0260 C.ar 1 UNK 0.0817 16 C13 -5.8170 3.6390 0.3650 C.ar 1 UNK 0.2846 17 O1 -6.5950 4.5830 0.4690 O.2 1 UNK -0.2650 18 N1 -4.6400 3.6660 -0.3590 N.ar 1 UNK -0.1528 19 H 0.1460 -0.4600 -0.3100 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 1 7 1 4 2 3 ar 5 3 19 1 6 3 4 ar 7 4 5 ar 8 5 13 1 9 5 6 ar 10 7 9 1 11 7 8 1 12 7 10 1 13 11 12 2 14 12 18 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 18 ar 20 16 17 2 @MOLECULE FDBF04267_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8410 -0.1810 0.7870 C.3 1 UNK 0.0048 2 O 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3536 3 C1 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1284 4 C2 2.3630 -2.1660 0.4960 C.3 1 UNK 0.1179 5 N 3.7120 -2.5870 0.1120 N.3 1 UNK -0.2129 6 C3 4.0520 -2.0530 -1.2070 C.3 1 UNK 0.1208 7 C4 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.1608 8 H 0.1330 -0.6450 0.0850 H 1 UNK 0.0338 @BOND 1 1 8 1 2 1 3 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF04267_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8410 -0.1810 0.7870 C.3 1 UNK 0.0048 2 O 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3536 3 C1 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1284 4 C2 2.3630 -2.1660 0.4960 C.3 1 UNK 0.1179 5 N 3.7120 -2.5870 0.1120 N.3 1 UNK -0.2129 6 C3 4.0520 -2.0530 -1.2070 C.3 1 UNK 0.1208 7 C4 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.1608 8 H 0.7380 0.9130 0.7340 H 1 UNK 0.0338 @BOND 1 1 3 1 2 1 8 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF04267_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7270 -1.5160 0.0770 C.3 1 UNK 0.0048 2 O -2.0200 0.4910 0.0870 O.3 1 UNK -0.3536 3 C1 -2.0950 -0.9130 0.3620 C.3 1 UNK 0.1284 4 C2 -3.1750 -1.5550 -0.5130 C.3 1 UNK 0.1179 5 N -4.4690 -0.9110 -0.2750 N.3 1 UNK -0.2129 6 C3 -4.3680 0.5290 -0.5140 C.3 1 UNK 0.1208 7 C4 -3.2690 1.1320 0.3510 C.3 1 UNK 0.1608 8 H 0.0170 -1.0220 0.7190 H 1 UNK 0.0338 @BOND 1 1 3 1 2 1 8 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF04268_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8410 -0.1810 0.7870 C.3 1 UNK 0.1591 2 O -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.2251 3 O1 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3510 4 C1 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1587 5 C2 2.3630 -2.1660 0.4960 C.3 1 UNK 0.1205 6 N 3.7120 -2.5870 0.1120 N.3 1 UNK -0.2128 7 C3 4.0520 -2.0530 -1.2070 C.3 1 UNK 0.1208 8 C4 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.1609 9 H 0.7380 0.9130 0.7340 H 1 UNK 0.0687 @BOND 1 1 2 1 2 1 4 1 3 1 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF04268_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8410 -0.1810 0.7870 C.3 1 UNK 0.1681 2 O -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.3795 3 O1 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3507 4 C1 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1617 5 C2 2.3630 -2.1660 0.4960 C.3 1 UNK 0.1208 6 N 3.7120 -2.5870 0.1120 N.3 1 UNK -0.2128 7 C3 4.0520 -2.0530 -1.2070 C.3 1 UNK 0.1208 8 C4 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.1610 9 H -1.0850 -0.9970 0.2630 H 1 UNK 0.2105 @BOND 1 1 2 1 2 1 4 1 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF04268_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7270 -1.5160 0.0770 C.3 1 UNK 0.1681 2 O 0.2320 -0.8800 0.9030 O.3 1 UNK -0.3795 3 O1 -2.0200 0.4910 0.0870 O.3 1 UNK -0.3507 4 C1 -2.0950 -0.9130 0.3620 C.3 1 UNK 0.1617 5 C2 -3.1750 -1.5550 -0.5130 C.3 1 UNK 0.1208 6 N -4.4690 -0.9110 -0.2750 N.3 1 UNK -0.2128 7 C3 -4.3680 0.5290 -0.5140 C.3 1 UNK 0.1208 8 C4 -3.2690 1.1320 0.3510 C.3 1 UNK 0.1610 9 H 1.2570 -0.8050 0.5120 H 1 UNK 0.2105 @BOND 1 1 4 1 2 1 2 1 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF04269_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1309 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK -0.0109 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK -0.0054 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK -0.0004 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK 0.0031 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK 0.0363 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.2361 8 O -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4734 9 O1 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3494 10 C7 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1760 11 C8 2.3630 -2.1660 0.4960 C.3 1 UNK 0.1221 12 N 3.7120 -2.5870 0.1120 N.3 1 UNK -0.2127 13 C9 4.0520 -2.0530 -1.2070 C.3 1 UNK 0.1208 14 C10 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.1610 15 H -2.3420 0.2110 -1.0920 H 1 UNK 0.0660 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 15 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF04269_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1380 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.0369 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK 0.0031 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK 0.0002 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK 0.0031 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK 0.0369 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.1732 8 O -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4807 9 O1 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3499 10 C7 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1682 11 C8 2.3630 -2.1660 0.4960 C.3 1 UNK 0.1216 12 N 3.7120 -2.5870 0.1120 N.3 1 UNK -0.2127 13 C9 4.0520 -2.0530 -1.2070 C.3 1 UNK 0.1208 14 C10 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.1610 15 H 0.7380 0.9130 0.7340 H 1 UNK 0.0803 @BOND 1 1 2 ar 2 1 8 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 10 1 10 7 15 1 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF04269_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7270 -1.5160 0.0770 C.3 1 UNK 0.2361 2 O 0.2320 -0.8800 0.9030 O.3 1 UNK -0.4734 3 O1 -2.0200 0.4910 0.0870 O.3 1 UNK -0.3494 4 C1 -2.0950 -0.9130 0.3620 C.3 1 UNK 0.1760 5 C2 -3.1750 -1.5550 -0.5130 C.3 1 UNK 0.1221 6 N -4.4690 -0.9110 -0.2750 N.3 1 UNK -0.2127 7 C3 -4.3680 0.5290 -0.5140 C.3 1 UNK 0.1208 8 C4 -3.2690 1.1320 0.3510 C.3 1 UNK 0.1610 9 C5 1.5110 -0.7860 0.4150 C.ar 1 UNK 0.1309 10 C6 2.0990 0.4600 0.2330 C.ar 1 UNK -0.0109 11 C7 3.4000 0.5420 -0.2660 C.ar 1 UNK -0.0054 12 C8 4.1020 -0.6230 -0.5770 C.ar 1 UNK -0.0004 13 C9 3.5040 -1.8690 -0.3910 C.ar 1 UNK 0.0031 14 C10 2.2040 -1.9510 0.1070 C.ar 1 UNK 0.0363 15 H 1.5540 1.3830 0.4760 H 1 UNK 0.0660 @BOND 1 1 4 1 2 1 2 1 3 2 9 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 9 14 ar 11 9 10 ar 12 10 11 ar 13 10 15 1 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF04270_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1767 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.2293 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK 0.0452 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK 0.0035 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK 0.0033 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK 0.0402 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.1734 8 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.2833 9 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4775 10 O2 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3499 11 C7 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1682 12 C8 2.3630 -2.1660 0.4960 C.3 1 UNK 0.1216 13 N 3.7120 -2.5870 0.1120 N.3 1 UNK -0.2127 14 C9 4.0520 -2.0530 -1.2070 C.3 1 UNK 0.1208 15 C10 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.1610 16 H 0.7380 0.9130 0.7340 H 1 UNK 0.0803 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 9 1 10 7 11 1 11 7 16 1 12 10 15 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF04270_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3300 -1.0500 0.3570 C.ar 1 UNK 0.1721 2 C1 -2.4490 -0.4680 -0.2330 C.ar 1 UNK 0.1677 3 C2 -3.7210 -0.7480 0.2670 C.ar 1 UNK 0.0398 4 C3 -3.8690 -1.6080 1.3550 C.ar 1 UNK 0.0033 5 C4 -2.7450 -2.1890 1.9430 C.ar 1 UNK 0.0033 6 C5 -1.4730 -1.9090 1.4430 C.ar 1 UNK 0.0400 7 C6 0.8410 -0.1810 0.7870 C.3 1 UNK 0.2363 8 O -2.3170 0.3730 -1.2960 O.3 1 UNK -0.5029 9 O1 -0.0780 -0.7830 -0.1230 O.3 1 UNK -0.4697 10 O2 2.5830 -0.1580 -0.8460 O.3 1 UNK -0.3494 11 C7 2.2570 -0.6390 0.4630 C.3 1 UNK 0.1760 12 C8 2.3630 -2.1660 0.4960 C.3 1 UNK 0.1221 13 N 3.7120 -2.5870 0.1120 N.3 1 UNK -0.2127 14 C9 4.0520 -2.0530 -1.2070 C.3 1 UNK 0.1208 15 C10 3.9110 -0.5360 -1.2140 C.3 1 UNK 0.1610 16 H -2.8180 0.0800 -2.2310 H 1 UNK 0.2923 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 8 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 9 1 10 7 11 1 11 8 16 1 12 10 15 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @MOLECULE FDBF04270_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7270 -1.5160 0.0770 C.3 1 UNK 0.2363 2 O 1.4240 1.6040 0.5330 O.3 1 UNK -0.5029 3 O1 0.2320 -0.8800 0.9030 O.3 1 UNK -0.4697 4 O2 -2.0200 0.4910 0.0870 O.3 1 UNK -0.3494 5 C1 -2.0950 -0.9130 0.3620 C.3 1 UNK 0.1760 6 C2 -3.1750 -1.5550 -0.5130 C.3 1 UNK 0.1221 7 N -4.4690 -0.9110 -0.2750 N.3 1 UNK -0.2127 8 C3 -4.3680 0.5290 -0.5140 C.3 1 UNK 0.1208 9 C4 -3.2690 1.1320 0.3510 C.3 1 UNK 0.1610 10 C5 1.5110 -0.7860 0.4150 C.ar 1 UNK 0.1721 11 C6 2.0990 0.4600 0.2330 C.ar 1 UNK 0.1677 12 C7 3.4000 0.5420 -0.2660 C.ar 1 UNK 0.0398 13 C8 4.1020 -0.6230 -0.5770 C.ar 1 UNK 0.0033 14 C9 3.5040 -1.8690 -0.3910 C.ar 1 UNK 0.0033 15 C10 2.2040 -1.9510 0.1070 C.ar 1 UNK 0.0400 16 H 1.2590 2.3170 -0.2870 H 1 UNK 0.2923 @BOND 1 1 5 1 2 1 3 1 3 2 16 1 4 2 11 1 5 3 10 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF04271_H_1 13 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5840 1.5140 0.9010 C.3 1 UNK 0.0398 2 N -4.5910 0.0810 0.6530 N.ar 1 UNK -0.3024 3 C1 -4.2100 -1.2760 0.9580 C.3 1 UNK 0.1087 4 C2 -5.4960 -2.0810 0.6350 C.3 1 UNK 0.0298 5 C3 -6.6330 -1.0380 0.3340 C.3 1 UNK 0.0606 6 C4 -7.1870 -1.4210 -1.0340 C.3 1 UNK 0.0076 7 C5 -6.0270 -2.1120 -1.7390 C.3 1 UNK 0.0005 8 C6 -5.3830 -2.9370 -0.6340 C.3 1 UNK 0.0024 9 C7 -5.8940 0.2390 0.3230 C.ar 1 UNK 0.1426 10 N1 -6.1360 1.5000 0.0770 N.ar 1 UNK -0.1337 11 N2 -4.9220 2.1710 0.2560 N.ar 1 UNK -0.1340 12 C8 -4.0060 1.2830 0.6040 C.ar 1 UNK 0.1386 13 H -1.9460 1.4330 0.0090 H 1 UNK 0.0394 @BOND 1 1 13 1 2 1 12 1 3 2 9 ar 4 2 12 ar 5 2 3 1 6 3 4 1 7 4 8 1 8 4 5 1 9 5 6 1 10 5 9 1 11 6 7 1 12 7 8 1 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF04272_H_1 14 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6880 1.4010 -0.3520 C.3 1 UNK -0.0184 2 C1 -2.5840 1.5140 0.9010 C.3 1 UNK 0.0614 3 N -4.5910 0.0810 0.6530 N.ar 1 UNK -0.3021 4 C2 -4.2100 -1.2760 0.9580 C.3 1 UNK 0.1087 5 C3 -5.4960 -2.0810 0.6350 C.3 1 UNK 0.0298 6 C4 -6.6330 -1.0380 0.3340 C.3 1 UNK 0.0606 7 C5 -7.1870 -1.4210 -1.0340 C.3 1 UNK 0.0076 8 C6 -6.0270 -2.1120 -1.7390 C.3 1 UNK 0.0005 9 C7 -5.3830 -2.9370 -0.6340 C.3 1 UNK 0.0024 10 C8 -5.8940 0.2390 0.3230 C.ar 1 UNK 0.1426 11 N1 -6.1360 1.5000 0.0770 N.ar 1 UNK -0.1337 12 N2 -4.9220 2.1710 0.2560 N.ar 1 UNK -0.1337 13 C9 -4.0060 1.2830 0.6040 C.ar 1 UNK 0.1426 14 H -0.6230 1.5510 -0.1200 H 1 UNK 0.0317 @BOND 1 1 14 1 2 1 2 1 3 2 13 1 4 3 10 ar 5 3 13 ar 6 3 4 1 7 4 5 1 8 5 9 1 9 5 6 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF04274_H_1 12 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.5910 0.0810 0.6530 N.ar 1 UNK -0.3052 2 C -4.2100 -1.2760 0.9580 C.3 1 UNK 0.1084 3 C1 -5.4960 -2.0810 0.6350 C.3 1 UNK 0.0298 4 C2 -6.6330 -1.0380 0.3340 C.3 1 UNK 0.0606 5 C3 -7.1870 -1.4210 -1.0340 C.3 1 UNK 0.0076 6 C4 -6.0270 -2.1120 -1.7390 C.3 1 UNK 0.0005 7 C5 -5.3830 -2.9370 -0.6340 C.3 1 UNK 0.0024 8 C6 -5.8940 0.2390 0.3230 C.ar 1 UNK 0.1424 9 N1 -6.1360 1.5000 0.0770 N.ar 1 UNK -0.1340 10 N2 -4.9220 2.1710 0.2560 N.ar 1 UNK -0.1378 11 C7 -4.0060 1.2830 0.6040 C.ar 1 UNK 0.1205 12 H -2.9430 1.4560 0.8260 H 1 UNK 0.1048 @BOND 1 1 8 ar 2 1 11 ar 3 1 2 1 4 2 3 1 5 3 7 1 6 3 4 1 7 4 5 1 8 4 8 1 9 5 6 1 10 6 7 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 1 @MOLECULE FDBF04275_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.2160 0.3100 1.1610 N.ar 1 UNK -0.1530 2 N1 -6.3870 -0.1050 0.6490 N.ar 1 UNK -0.1527 3 C -6.3540 -0.3200 -0.6980 C.ar 1 UNK 0.0821 4 C1 -5.0730 -0.0240 -1.0940 C.ar 1 UNK 0.0326 5 C2 -4.4430 0.3500 0.0890 C.ar 1 UNK 0.0775 6 C3 -7.5350 -0.7780 -1.4480 C.3 1 UNK 0.0540 7 C4 -3.0140 0.7780 0.2450 C.3 1 UNK 0.0216 8 H -2.3460 -0.0730 0.4480 H 1 UNK 0.0378 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 6 1 5 3 4 ar 6 4 5 ar 7 5 7 1 8 7 8 1 @MOLECULE FDBF04276_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.2160 0.3100 1.1610 N.ar 1 UNK -0.1527 2 N1 -6.3870 -0.1050 0.6490 N.ar 1 UNK -0.1526 3 C -6.3540 -0.3200 -0.6980 C.ar 1 UNK 0.0821 4 C1 -5.0730 -0.0240 -1.0940 C.ar 1 UNK 0.0330 5 C2 -4.4430 0.3500 0.0890 C.ar 1 UNK 0.0814 6 C3 -7.5350 -0.7780 -1.4480 C.3 1 UNK 0.0540 7 C4 -2.0850 -0.4060 0.5280 C.3 1 UNK -0.0200 8 C5 -3.0140 0.7780 0.2450 C.3 1 UNK 0.0432 9 H -1.0450 -0.0710 0.6560 H 1 UNK 0.0316 @BOND 1 1 5 ar 2 1 2 ar 3 2 3 ar 4 3 6 1 5 3 4 ar 6 4 5 ar 7 5 8 1 8 7 8 1 9 7 9 1 @MOLECULE FDBF04278_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.ar 1 UNK -0.2322 2 C -1.6980 -2.7470 -0.0460 C.ar 1 UNK 0.0431 3 C1 -2.2700 -1.9060 -0.9790 C.ar 1 UNK 0.0687 4 C2 -3.1490 -0.9670 -0.4770 C.ar 1 UNK 0.2320 5 N1 -3.4530 -0.8490 0.8320 N.ar 1 UNK -0.1890 6 C3 -2.8300 -1.7260 1.6410 C.ar 1 UNK 0.2009 7 C4 -4.6300 0.8290 -0.7980 C.ar 1 UNK 0.1472 8 C5 -4.1580 2.0740 -0.3830 C.ar 1 UNK 0.0376 9 C6 -5.0380 3.0070 0.1640 C.ar 1 UNK 0.0031 10 C7 -6.3910 2.6950 0.2960 C.ar 1 UNK 0.0002 11 C8 -6.8640 1.4500 -0.1200 C.ar 1 UNK 0.0031 12 C9 -5.9840 0.5170 -0.6660 C.ar 1 UNK 0.0376 13 O -3.7590 -0.0950 -1.3400 O.3 1 UNK -0.4360 14 H -0.9940 -3.5070 -0.4130 H 1 UNK 0.0838 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 14 1 5 3 4 ar 6 4 13 1 7 4 5 ar 8 5 6 ar 9 7 13 1 10 7 12 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF04278_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.ar 1 UNK -0.2222 2 C -1.6980 -2.7470 -0.0460 C.ar 1 UNK 0.1055 3 C1 -2.2700 -1.9060 -0.9790 C.ar 1 UNK 0.0788 4 C2 -3.1490 -0.9670 -0.4770 C.ar 1 UNK 0.2327 5 N1 -3.4530 -0.8490 0.8320 N.ar 1 UNK -0.1890 6 C3 -2.8300 -1.7260 1.6410 C.ar 1 UNK 0.2016 7 C4 -4.6300 0.8290 -0.7980 C.ar 1 UNK 0.1472 8 C5 -4.1580 2.0740 -0.3830 C.ar 1 UNK 0.0369 9 C6 -5.0380 3.0070 0.1640 C.ar 1 UNK -0.0052 10 C7 -6.3910 2.6950 0.2960 C.ar 1 UNK -0.0449 11 C8 -6.8640 1.4500 -0.1200 C.ar 1 UNK -0.0052 12 C9 -5.9840 0.5170 -0.6660 C.ar 1 UNK 0.0369 13 O -3.7590 -0.0950 -1.3400 O.3 1 UNK -0.4360 14 H -7.0860 3.4310 0.7270 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 13 1 6 4 5 ar 7 5 6 ar 8 7 13 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 14 1 15 11 12 ar @MOLECULE FDBF04280_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.0883 2 N -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2075 3 C1 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2001 4 N1 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2223 5 C2 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1036 6 C3 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0565 7 C4 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1505 8 N2 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.2249 9 H 1.2120 -1.7870 0.3660 H 1 UNK 0.0558 @BOND 1 1 8 1 2 1 9 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF04280_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.1371 2 N -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2186 3 C1 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.1189 4 N1 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2331 5 C2 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.1028 6 C3 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0564 7 C4 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1501 8 N2 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.2184 9 H -4.5340 -0.7930 -0.0530 H 1 UNK 0.1048 @BOND 1 1 8 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 @MOLECULE FDBF04280_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1500 -1.5700 0.5540 C.3 1 UNK 0.1371 2 N -2.4650 -0.6090 0.1220 N.ar 1 UNK -0.2082 3 C1 -3.6890 -0.0900 -0.0920 C.ar 1 UNK 0.2001 4 N1 -3.9880 1.1980 -0.3480 N.ar 1 UNK -0.2230 5 C2 -2.9280 2.0310 -0.3880 C.ar 1 UNK 0.0951 6 C3 -1.6250 1.6250 -0.1860 C.ar 1 UNK 0.0073 7 C4 -1.4520 0.2800 0.0680 C.ar 1 UNK 0.1429 8 N2 -0.1360 -0.1990 0.2850 N.pl3 1 UNK -0.2188 9 H -0.8000 2.3520 -0.2320 H 1 UNK 0.0674 @BOND 1 1 8 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 9 1 8 6 7 ar 9 7 8 1 @MOLECULE FDBF04280_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.ar 1 UNK -0.2090 2 C -1.6980 -2.7470 -0.0460 C.ar 1 UNK 0.1344 3 C1 -2.2700 -1.9060 -0.9790 C.ar 1 UNK 0.0450 4 C2 -3.1490 -0.9670 -0.4770 C.ar 1 UNK 0.0412 5 N1 -3.4530 -0.8490 0.8320 N.ar 1 UNK -0.2323 6 C3 -2.8300 -1.7260 1.6410 C.ar 1 UNK 0.1994 7 N2 -0.8000 -3.7150 -0.5140 N.pl3 1 UNK -0.2897 8 C4 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.1136 9 C5 -0.1420 -4.6300 0.3880 C.3 1 UNK 0.1136 10 H -3.6390 -0.2670 -1.1700 H 1 UNK 0.0837 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 9 1 @MOLECULE FDBF04280_H_5 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.ar 1 UNK -0.2090 2 C -1.6980 -2.7470 -0.0460 C.ar 1 UNK 0.1348 3 C1 -2.2700 -1.9060 -0.9790 C.ar 1 UNK 0.0550 4 C2 -3.1490 -0.9670 -0.4770 C.ar 1 UNK 0.1036 5 N1 -3.4530 -0.8490 0.8320 N.ar 1 UNK -0.2223 6 C3 -2.8300 -1.7260 1.6410 C.ar 1 UNK 0.2001 7 N2 -0.8000 -3.7150 -0.5140 N.pl3 1 UNK -0.2954 8 C4 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.1132 9 C5 -0.1420 -4.6300 0.3880 C.3 1 UNK 0.0662 10 H 0.7970 -4.1890 0.7540 H 1 UNK 0.0538 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 9 10 1 @MOLECULE FDBF04281_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.ar 1 UNK -0.2090 2 C -1.6980 -2.7470 -0.0460 C.ar 1 UNK 0.1344 3 C1 -2.2700 -1.9060 -0.9790 C.ar 1 UNK 0.0450 4 C2 -3.1490 -0.9670 -0.4770 C.ar 1 UNK 0.0412 5 N1 -3.4530 -0.8490 0.8320 N.ar 1 UNK -0.2323 6 C3 -2.8300 -1.7260 1.6410 C.ar 1 UNK 0.1994 7 N2 -0.8000 -3.7150 -0.5140 N.pl3 1 UNK -0.2914 8 C4 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.1136 9 C5 -0.1420 -4.6300 0.3880 C.3 1 UNK 0.0923 10 C6 1.1550 -4.0210 0.8930 C.3 1 UNK 0.0232 11 H -3.6390 -0.2670 -1.1700 H 1 UNK 0.0837 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 9 1 11 9 10 1 @MOLECULE FDBF04281_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.ar 1 UNK -0.2090 2 C -1.6980 -2.7470 -0.0460 C.ar 1 UNK 0.1351 3 C1 -2.2700 -1.9060 -0.9790 C.ar 1 UNK 0.0550 4 C2 -3.1490 -0.9670 -0.4770 C.ar 1 UNK 0.1036 5 N1 -3.4530 -0.8490 0.8320 N.ar 1 UNK -0.2223 6 C3 -2.8300 -1.7260 1.6410 C.ar 1 UNK 0.2001 7 N2 -0.8000 -3.7150 -0.5140 N.pl3 1 UNK -0.2917 8 C4 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.1135 9 C5 -0.1420 -4.6300 0.3880 C.3 1 UNK 0.0877 10 C6 1.1550 -4.0210 0.8930 C.3 1 UNK -0.0048 11 H 1.8290 -3.8380 0.0430 H 1 UNK 0.0330 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 1 @MOLECULE FDBF04283_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.2 1 UNK -0.0210 2 C -1.6980 -2.7470 -0.0460 C.2 1 UNK 0.3111 3 C1 -2.2700 -1.9060 -0.9790 C.3 1 UNK 0.2040 4 C2 -3.1490 -0.9670 -0.4770 C.2 1 UNK 0.2610 5 N1 -3.4530 -0.8490 0.8320 N.am 1 UNK -0.1322 6 C3 -2.8300 -1.7260 1.6410 C.2 1 UNK 0.3284 7 N2 -0.8000 -3.7150 -0.5140 N.pl3 1 UNK -0.1938 8 C4 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.2530 9 C5 -0.1420 -4.6300 0.3880 C.3 1 UNK 0.1769 10 O -3.7590 -0.0950 -1.3400 O.2 1 UNK -0.2722 11 H 0.7970 -4.1890 0.7540 H 1 UNK 0.0849 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 10 2 7 4 5 1 8 5 6 2 9 7 8 1 10 7 9 1 11 9 11 1 @MOLECULE FDBF04284_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9570 -2.6840 1.2770 N.2 1 UNK -0.0210 2 C -1.6980 -2.7470 -0.0460 C.2 1 UNK 0.3114 3 C1 -2.2700 -1.9060 -0.9790 C.3 1 UNK 0.2040 4 C2 -3.1490 -0.9670 -0.4770 C.2 1 UNK 0.2610 5 N1 -3.4530 -0.8490 0.8320 N.am 1 UNK -0.1322 6 C3 -2.8300 -1.7260 1.6410 C.2 1 UNK 0.3284 7 N2 -0.8000 -3.7150 -0.5140 N.pl3 1 UNK -0.1903 8 C4 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.2532 9 C5 -0.1420 -4.6300 0.3880 C.3 1 UNK 0.1976 10 C6 1.1550 -4.0210 0.8930 C.3 1 UNK 0.0246 11 O -3.7590 -0.0950 -1.3400 O.2 1 UNK -0.2722 12 H 1.8290 -3.8380 0.0430 H 1 UNK 0.0354 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 11 2 7 4 5 1 8 5 6 2 9 7 8 1 10 7 9 1 11 9 10 1 12 10 12 1 @MOLECULE FDBF04285_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3390 1.3190 0.9780 C.3 1 UNK 0.1794 2 O 2.0920 3.6430 0.4780 O.3 1 UNK -0.2213 3 C1 1.3940 2.5240 1.0240 C.3 1 UNK 0.1753 4 C2 1.0480 2.8680 2.4770 C.3 1 UNK 0.0374 5 S 2.9020 0.9320 -0.6540 S.O2 1 UNK -0.0281 6 O1 3.7390 2.0190 -1.1260 O.2 1 UNK -0.1763 7 O2 1.7500 0.5030 -1.4270 O.2 1 UNK -0.1763 8 H 3.5570 0.0600 -0.5070 H 1 UNK 0.2100 @BOND 1 1 5 1 2 1 3 1 3 2 3 1 4 3 4 1 5 5 7 2 6 5 6 2 7 5 8 1 @MOLECULE FDBF04285_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8380 -0.2060 -1.2980 C.3 1 UNK 0.1011 2 O 3.5230 -0.4370 -3.0160 O.3 1 UNK -0.2225 3 C1 3.1380 0.3550 -1.8910 C.3 1 UNK 0.1594 4 C2 4.3370 0.4390 -0.9400 C.3 1 UNK 0.0076 5 S 1.9850 -1.9020 -0.6520 S.3 1 UNK -0.0794 6 H 4.1140 1.0350 -0.0430 H 1 UNK 0.0338 @BOND 1 1 3 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 6 1 @MOLECULE FDBF04285_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8380 -0.2060 -1.2980 C.3 1 UNK 0.0862 2 O 3.5230 -0.4370 -3.0160 O.3 1 UNK -0.2222 3 C1 3.1380 0.3550 -1.8910 C.3 1 UNK 0.1625 4 C2 4.3370 0.4390 -0.9400 C.3 1 UNK 0.0364 5 S 1.9850 -1.9020 -0.6520 S.3 1 UNK -0.1654 6 H 0.9540 -2.0560 -0.3000 H 1 UNK 0.1024 @BOND 1 1 3 1 2 1 5 1 3 2 3 1 4 3 4 1 5 5 6 1 @MOLECULE FDBF04286_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3680 -1.1830 -0.0510 C.ar 1 UNK -0.0030 2 C1 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1878 3 C2 -0.0070 1.1730 0.3450 C.ar 1 UNK 0.0401 4 C3 -1.3130 1.4420 -0.0650 C.ar 1 UNK 0.0159 5 C4 -2.1460 0.3990 -0.4680 C.ar 1 UNK 0.1440 6 C5 -1.6730 -0.9140 -0.4610 C.ar 1 UNK 0.0321 7 C6 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0343 8 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.2872 9 O1 -3.4240 0.6440 -0.8710 O.3 1 UNK -0.4244 10 C7 -4.3680 0.6070 0.1680 C.2 1 UNK 0.3220 11 O2 -4.1280 0.3790 1.3460 O.2 1 UNK -0.2497 12 C8 -5.7380 0.8880 -0.3750 C.3 1 UNK 0.1216 13 H -0.0080 -2.2220 -0.0490 H 1 UNK 0.0663 @BOND 1 1 6 ar 2 1 13 1 3 1 2 ar 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 4 7 1 9 5 9 1 10 5 6 ar 11 9 10 1 12 10 12 1 13 10 11 2 @MOLECULE FDBF04286_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3680 -1.1830 -0.0510 C.ar 1 UNK 0.0397 2 C1 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1336 3 C2 -0.0070 1.1730 0.3450 C.ar 1 UNK 0.0354 4 C3 -1.3130 1.4420 -0.0650 C.ar 1 UNK 0.0158 5 C4 -2.1460 0.3990 -0.4680 C.ar 1 UNK 0.1446 6 C5 -1.6730 -0.9140 -0.4610 C.ar 1 UNK 0.0404 7 C6 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0343 8 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.5055 9 O1 -3.4240 0.6440 -0.8710 O.3 1 UNK -0.4244 10 C7 -4.3680 0.6070 0.1680 C.2 1 UNK 0.3220 11 O2 -4.1280 0.3790 1.3460 O.2 1 UNK -0.2497 12 C8 -5.7380 0.8880 -0.3750 C.3 1 UNK 0.1216 13 H 2.5050 0.3920 0.5920 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 9 1 9 5 6 ar 10 8 13 1 11 9 10 1 12 10 12 1 13 10 11 2 @MOLECULE FDBF04287_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3680 -1.1830 -0.0510 C.ar 1 UNK -0.0079 2 C1 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1308 3 C2 -0.0070 1.1730 0.3450 C.ar 1 UNK 0.0350 4 C3 -1.3130 1.4420 -0.0650 C.ar 1 UNK 0.0158 5 C4 -2.1460 0.3990 -0.4680 C.ar 1 UNK 0.1440 6 C5 -1.6730 -0.9140 -0.4610 C.ar 1 UNK 0.0319 7 C6 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0343 8 C7 2.7280 0.6190 0.5430 C.3 1 UNK 0.2524 9 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.4720 10 O1 -3.4240 0.6440 -0.8710 O.3 1 UNK -0.4244 11 C8 -4.3680 0.6070 0.1680 C.2 1 UNK 0.3220 12 O2 -4.1280 0.3790 1.3460 O.2 1 UNK -0.2497 13 C9 -5.7380 0.8880 -0.3750 C.3 1 UNK 0.1216 14 H -0.0080 -2.2220 -0.0490 H 1 UNK 0.0661 @BOND 1 1 6 ar 2 1 14 1 3 1 2 ar 4 2 3 ar 5 2 9 1 6 3 4 ar 7 4 5 ar 8 4 7 1 9 5 10 1 10 5 6 ar 11 8 9 1 12 10 11 1 13 11 13 1 14 11 12 2 @MOLECULE FDBF04287_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3680 -1.1830 -0.0510 C.ar 1 UNK 0.0400 2 C1 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1380 3 C2 -0.0070 1.1730 0.3450 C.ar 1 UNK 0.0356 4 C3 -1.3130 1.4420 -0.0650 C.ar 1 UNK 0.0158 5 C4 -2.1460 0.3990 -0.4680 C.ar 1 UNK 0.1446 6 C5 -1.6730 -0.9140 -0.4610 C.ar 1 UNK 0.0404 7 C6 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0343 8 C7 2.7280 0.6190 0.5430 C.3 1 UNK 0.1805 9 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.4799 10 O1 -3.4240 0.6440 -0.8710 O.3 1 UNK -0.4244 11 C8 -4.3680 0.6070 0.1680 C.2 1 UNK 0.3220 12 O2 -4.1280 0.3790 1.3460 O.2 1 UNK -0.2497 13 C9 -5.7380 0.8880 -0.3750 C.3 1 UNK 0.1216 14 H 3.7070 0.1330 0.4190 H 1 UNK 0.0811 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 10 1 9 5 6 ar 10 8 14 1 11 8 9 1 12 10 11 1 13 11 13 1 14 11 12 2 @MOLECULE FDBF04288_H_1 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3680 -1.1830 -0.0510 C.ar 1 UNK 0.0142 2 C1 0.4820 -0.1420 0.3580 C.ar 1 UNK 0.1295 3 C2 -0.0070 1.1730 0.3450 C.ar 1 UNK 0.0350 4 C3 -1.3130 1.4420 -0.0650 C.ar 1 UNK 0.0158 5 C4 -2.1460 0.3990 -0.4680 C.ar 1 UNK 0.1443 6 C5 -1.6730 -0.9140 -0.4610 C.ar 1 UNK 0.0360 7 C6 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0343 8 C7 0.1210 -2.5940 -0.0480 C.3 1 UNK 0.0254 9 C8 0.1260 -3.2160 -1.4560 C.3 1 UNK 0.0048 10 C9 -0.6770 -3.4890 0.9180 C.3 1 UNK 0.0048 11 O 1.7440 -0.3840 0.7570 O.3 1 UNK -0.5058 12 O1 -3.4240 0.6440 -0.8710 O.3 1 UNK -0.4244 13 C10 -4.3680 0.6070 0.1680 C.2 1 UNK 0.3220 14 O2 -4.1280 0.3790 1.3460 O.2 1 UNK -0.2497 15 C11 -5.7380 0.8880 -0.3750 C.3 1 UNK 0.1216 16 H 2.5050 0.3920 0.5920 H 1 UNK 0.2922 @BOND 1 1 6 ar 2 1 8 1 3 1 2 ar 4 2 3 ar 5 2 11 1 6 3 4 ar 7 4 5 ar 8 4 7 1 9 5 12 1 10 5 6 ar 11 8 9 1 12 8 10 1 13 11 16 1 14 12 13 1 15 13 15 1 16 13 14 2 @MOLECULE FDBF04289_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3680 -1.1830 -0.0510 C.ar 1 UNK -0.0052 2 C1 0.4820 -0.1420 0.3580 C.ar 1 UNK -0.0452 3 C2 -0.0070 1.1730 0.3450 C.ar 1 UNK -0.0096 4 C3 -1.3130 1.4420 -0.0650 C.ar 1 UNK 0.0122 5 C4 -2.1460 0.3990 -0.4680 C.ar 1 UNK 0.1444 6 C5 -1.6730 -0.9140 -0.4610 C.ar 1 UNK 0.0367 7 C6 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0342 8 O -3.4240 0.6440 -0.8710 O.3 1 UNK -0.4244 9 C7 -4.3680 0.6070 0.1680 C.2 1 UNK 0.3220 10 O1 -4.1280 0.3790 1.3460 O.2 1 UNK -0.2497 11 C8 -5.7380 0.8880 -0.3750 C.3 1 UNK 0.1216 12 H 1.5140 -0.3400 0.6840 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 8 1 9 5 6 ar 10 8 9 1 11 9 11 1 12 9 10 2 @MOLECULE FDBF04289_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3680 -1.1830 -0.0510 C.ar 1 UNK -0.0421 2 C1 0.4820 -0.1420 0.3580 C.ar 1 UNK -0.0085 3 C2 -0.0070 1.1730 0.3450 C.ar 1 UNK -0.0019 4 C3 -1.3130 1.4420 -0.0650 C.ar 1 UNK 0.0128 5 C4 -2.1460 0.3990 -0.4680 C.ar 1 UNK 0.1438 6 C5 -1.6730 -0.9140 -0.4610 C.ar 1 UNK 0.0289 7 C6 -1.8020 2.8530 -0.0660 C.3 1 UNK 0.0342 8 O -3.4240 0.6440 -0.8710 O.3 1 UNK -0.4244 9 C7 -4.3680 0.6070 0.1680 C.2 1 UNK 0.3220 10 O1 -4.1280 0.3790 1.3460 O.2 1 UNK -0.2497 11 C8 -5.7380 0.8880 -0.3750 C.3 1 UNK 0.1216 12 H -0.0080 -2.2220 -0.0490 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 8 1 9 5 6 ar 10 8 9 1 11 9 11 1 12 9 10 2 @MOLECULE FDBF04290_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0603 2 C1 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0736 3 C2 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3870 4 O 16.2740 -7.5320 -0.3730 O.co2 1 UNK -0.2406 5 O1 16.6150 -8.9630 -2.0670 O.co2 1 UNK -0.2406 6 C3 13.7190 -7.4440 0.6490 C.3 1 UNK 0.0221 7 H 12.4860 -8.9170 -0.4660 H 1 UNK 0.0587 @BOND 1 1 2 2 2 1 7 1 3 1 6 1 4 2 3 1 5 3 5 ar 6 3 4 ar @MOLECULE FDBF04290_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.5010 -8.5010 -0.3970 C.2 1 UNK -0.0192 2 C1 14.4670 -8.9310 -1.2150 C.2 1 UNK 0.0771 3 C2 15.8650 -8.4690 -1.2400 C.2 1 UNK 0.3379 4 O 16.2740 -7.5320 -0.3730 O.3 1 UNK -0.4771 5 O1 16.6150 -8.9630 -2.0670 O.2 1 UNK -0.2451 6 C3 13.7190 -7.4440 0.6490 C.3 1 UNK 0.0309 7 H 17.3390 -7.2800 -0.4840 H 1 UNK 0.2954 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 5 2 5 3 4 1 6 4 7 1 @MOLECULE FDBF04290_H_3 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.2440 0.5790 -0.5910 O.co2 1 UNK -0.2406 2 C -6.4150 1.3080 0.1910 C.2 1 UNK 0.3876 3 O1 -6.6890 1.7140 1.3080 O.co2 1 UNK -0.2406 4 C1 -5.1470 1.5210 -0.5310 C.2 1 UNK 0.0812 5 C2 -4.1620 2.2220 0.0450 C.2 1 UNK -0.0239 6 C3 -2.8420 2.4900 -0.6200 C.3 1 UNK 0.0000 7 H -2.0060 2.1090 -0.0150 H 1 UNK 0.0361 @BOND 1 1 2 ar 2 2 4 1 3 2 3 ar 4 4 5 2 5 5 6 1 6 6 7 1 @MOLECULE FDBF04291_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6780 1.9600 0.2220 C.3 1 UNK -0.0217 2 O -7.2440 0.5790 -0.5910 O.co2 1 UNK -0.2406 3 C1 -6.4150 1.3080 0.1910 C.2 1 UNK 0.3876 4 O1 -6.6890 1.7140 1.3080 O.co2 1 UNK -0.2406 5 C2 -5.1470 1.5210 -0.5310 C.2 1 UNK 0.0816 6 C3 -4.1620 2.2220 0.0450 C.2 1 UNK -0.0197 7 C4 -2.8420 2.4900 -0.6200 C.3 1 UNK 0.0217 8 H -0.7140 2.1320 -0.2790 H 1 UNK 0.0316 @BOND 1 1 7 1 2 1 8 1 3 2 3 ar 4 3 5 1 5 3 4 ar 6 5 6 2 7 6 7 1 @MOLECULE FDBF04292_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6780 1.9600 0.2220 C.3 1 UNK 0.0001 2 C1 -0.3370 2.2000 -0.4760 C.3 1 UNK -0.0260 3 O -7.2440 0.5790 -0.5910 O.co2 1 UNK -0.2406 4 C2 -6.4150 1.3080 0.1910 C.2 1 UNK 0.3876 5 O1 -6.6890 1.7140 1.3080 O.co2 1 UNK -0.2406 6 C3 -5.1470 1.5210 -0.5310 C.2 1 UNK 0.0816 7 C4 -4.1620 2.2220 0.0450 C.2 1 UNK -0.0194 8 C5 -2.8420 2.4900 -0.6200 C.3 1 UNK 0.0259 9 H 0.5260 1.8410 0.1040 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 2 1 3 2 9 1 4 3 4 ar 5 4 6 1 6 4 5 ar 7 6 7 2 8 7 8 1 @MOLECULE FDBF04293_H_10 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4000 -4.0840 0.1780 C.3 1 UNK -0.0263 2 C1 0.7650 -3.1860 -0.2880 C.3 1 UNK -0.0014 3 C2 0.8360 -3.0950 -1.8180 C.3 1 UNK -0.0002 4 C3 2.1290 -3.6930 0.2430 C.3 1 UNK 0.0372 5 C4 3.3910 -0.2650 -0.3520 C.2 1 UNK -0.0023 6 C5 3.3080 -1.3850 0.3820 C.2 1 UNK 0.0061 7 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.2183 8 C6 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.1740 9 H -1.3850 -3.5970 0.1180 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 4 1 5 4 8 1 6 5 6 2 7 6 8 1 8 7 8 1 @MOLECULE FDBF04293_H_11 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4000 -4.0840 0.1780 C.3 1 UNK 0.0001 2 C1 0.7650 -3.1860 -0.2880 C.3 1 UNK 0.0029 3 C2 0.8360 -3.0950 -1.8180 C.3 1 UNK 0.0001 4 C3 2.1290 -3.6930 0.2430 C.3 1 UNK 0.0375 5 C4 3.3910 -0.2650 -0.3520 C.2 1 UNK -0.0549 6 C5 3.3080 -1.3850 0.3820 C.2 1 UNK -0.0028 7 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.2183 8 C6 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.1734 9 H 3.3580 0.7480 0.0770 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 8 1 5 5 9 1 6 5 6 2 7 6 8 1 8 7 8 1 @MOLECULE FDBF04293_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9150 -17.7300 1.1730 C.3 1 UNK 0.0346 2 C1 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0550 3 C2 5.4950 -17.2660 1.0860 C.2 1 UNK -0.0056 4 C3 6.5470 -18.2720 0.7140 C.3 1 UNK 0.1446 5 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.2212 6 C4 6.2480 -19.6050 1.4260 C.3 1 UNK 0.0375 7 C5 9.0570 -18.6190 0.6470 C.3 1 UNK 0.0029 8 C6 10.4080 -18.0210 1.0800 C.3 1 UNK 0.0001 9 H 3.8310 -16.0870 0.5090 H 1 UNK 0.0621 @BOND 1 1 7 1 2 1 4 1 3 2 9 1 4 2 3 2 5 3 4 1 6 4 5 1 7 4 6 1 8 7 8 1 @MOLECULE FDBF04293_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.9150 -17.7300 1.1730 C.3 1 UNK 0.0343 2 C1 4.5580 -16.8620 0.2250 C.2 1 UNK -0.0024 3 C2 5.4950 -17.2660 1.0860 C.2 1 UNK 0.0033 4 C3 6.5470 -18.2720 0.7140 C.3 1 UNK 0.1451 5 O 6.5630 -18.4820 -0.7030 O.3 1 UNK -0.2212 6 C4 6.2480 -19.6050 1.4260 C.3 1 UNK 0.0375 7 C5 9.0570 -18.6190 0.6470 C.3 1 UNK -0.0017 8 C6 10.4080 -18.0210 1.0800 C.3 1 UNK -0.0263 9 H 11.2250 -18.5790 0.6000 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 4 1 3 2 3 2 4 3 4 1 5 4 5 1 6 4 6 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF04293_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3880 -3.0510 0.0670 C.3 1 UNK -0.0016 2 O 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2183 3 C1 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1740 4 C2 -1.5740 -3.6750 0.8110 C.3 1 UNK -0.0263 5 C3 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0023 6 C4 2.4630 -2.0310 -0.0150 C.2 1 UNK 0.0061 7 C5 0.8350 -3.9700 -0.0050 C.3 1 UNK 0.0372 8 H -2.4700 -3.0370 0.8200 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 4 1 3 2 3 1 4 3 6 1 5 3 7 1 6 4 8 1 7 5 6 2 @MOLECULE FDBF04293_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3880 -3.0510 0.0670 C.3 1 UNK 0.0030 2 O 3.1350 -4.2360 -0.5980 O.3 1 UNK -0.2183 3 C1 2.0460 -3.3130 -0.6800 C.3 1 UNK 0.1734 4 C2 -1.5740 -3.6750 0.8110 C.3 1 UNK 0.0001 5 C3 2.5530 -0.8570 -0.6570 C.2 1 UNK -0.0549 6 C4 2.4630 -2.0310 -0.0150 C.2 1 UNK -0.0028 7 C5 0.8350 -3.9700 -0.0050 C.3 1 UNK 0.0375 8 H 2.8580 0.0830 -0.1740 H 1 UNK 0.0621 @BOND 1 1 7 1 2 1 4 1 3 2 3 1 4 3 6 1 5 3 7 1 6 5 8 1 7 5 6 2 @MOLECULE FDBF04293_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9670 4.6940 0.8760 C.3 1 UNK -0.0016 2 C1 10.0230 5.6010 0.2170 C.3 1 UNK -0.0263 3 O 6.2370 3.5420 0.6820 O.3 1 UNK -0.2183 4 C2 7.4130 2.7480 0.4960 C.3 1 UNK 0.1740 5 C3 6.9600 0.3670 0.0390 C.2 1 UNK -0.0023 6 C4 7.0980 1.6090 -0.4280 C.2 1 UNK 0.0061 7 C5 8.5290 3.6080 -0.1240 C.3 1 UNK 0.0372 8 H 10.3180 6.3920 0.9220 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 2 1 3 2 8 1 4 3 4 1 5 4 6 1 6 4 7 1 7 5 6 2 @MOLECULE FDBF04293_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.9670 4.6940 0.8760 C.3 1 UNK 0.0030 2 C1 10.0230 5.6010 0.2170 C.3 1 UNK 0.0001 3 O 6.2370 3.5420 0.6820 O.3 1 UNK -0.2183 4 C2 7.4130 2.7480 0.4960 C.3 1 UNK 0.1734 5 C3 6.9600 0.3670 0.0390 C.2 1 UNK -0.0549 6 C4 7.0980 1.6090 -0.4280 C.2 1 UNK -0.0028 7 C5 8.5290 3.6080 -0.1240 C.3 1 UNK 0.0375 8 H 6.7240 -0.4650 -0.6410 H 1 UNK 0.0621 @BOND 1 1 7 1 2 1 2 1 3 3 4 1 4 4 6 1 5 4 7 1 6 5 8 1 7 5 6 2 @MOLECULE FDBF04293_H_7 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2183 2 C 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1732 3 C1 1.6330 -2.8410 0.7650 C.3 1 UNK 0.0028 4 C2 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0549 5 C3 3.3080 -0.2980 -0.0430 C.2 1 UNK -0.0028 6 C4 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0321 7 C5 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0029 8 C6 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0029 9 C7 0.8140 -3.1270 -0.5000 C.3 1 UNK 0.0001 10 H 2.3560 1.6020 -0.4050 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 9 1 5 3 6 1 6 4 10 1 7 4 5 2 8 6 7 1 9 6 8 1 @MOLECULE FDBF04293_H_8 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0510 -1.8340 -0.6790 O.3 1 UNK -0.2183 2 C 3.6440 -1.7170 -0.4470 C.3 1 UNK 0.1738 3 C1 1.6330 -2.8410 0.7650 C.3 1 UNK -0.0018 4 C2 2.5650 0.5760 -0.7410 C.2 1 UNK -0.0023 5 C3 3.3080 -0.2980 -0.0430 C.2 1 UNK 0.0061 6 C4 3.1800 -2.8090 0.5740 C.3 1 UNK 0.0318 7 C5 3.6220 -4.2150 0.0990 C.3 1 UNK 0.0029 8 C6 3.8590 -2.5600 1.9410 C.3 1 UNK 0.0029 9 C7 0.8140 -3.1270 -0.5000 C.3 1 UNK -0.0263 10 H -0.2620 -3.1700 -0.2730 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 5 1 3 2 6 1 4 3 9 1 5 3 6 1 6 4 5 2 7 6 7 1 8 6 8 1 9 9 10 1 @MOLECULE FDBF04293_H_9 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1290 -3.6930 0.2430 C.3 1 UNK 0.0333 2 C1 3.3910 -0.2650 -0.3520 C.2 1 UNK -0.0023 3 C2 3.3080 -1.3850 0.3820 C.2 1 UNK 0.0061 4 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.2183 5 C3 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.1737 6 C4 0.7650 -3.1860 -0.2880 C.3 1 UNK -0.0196 7 C5 0.8360 -3.0950 -1.8180 C.3 1 UNK -0.0044 8 H -0.0650 -3.8260 0.0440 H 1 UNK 0.0316 @BOND 1 1 6 1 2 1 5 1 3 2 3 2 4 3 5 1 5 4 5 1 6 6 7 1 7 6 8 1 @MOLECULE FDBF04294_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 21.1940 0.5370 -2.0540 O.3 1 UNK -0.3820 2 C 23.6720 -3.1600 0.0900 C.3 1 UNK 0.0001 3 C1 24.5440 -4.3960 -0.2030 C.3 1 UNK 0.0000 4 C2 23.0830 -2.6230 -1.2270 C.3 1 UNK 0.0026 5 C3 21.7710 -0.7570 -2.2770 C.3 1 UNK 0.1372 6 C4 22.2590 -1.3550 -0.9430 C.3 1 UNK 0.0317 7 H 20.2180 0.5400 -1.5460 H 1 UNK 0.2104 @BOND 1 1 5 1 2 1 7 1 3 2 4 1 4 2 3 1 5 4 6 1 6 5 6 1 @MOLECULE FDBF04294_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5270 1.0160 -0.7470 C.3 1 UNK -0.0264 2 C1 -0.0040 1.0240 -0.7510 C.3 1 UNK 0.0024 3 C2 1.2550 1.6400 -0.1330 C.3 1 UNK 0.0355 4 C3 -1.2700 1.6510 -0.1710 C.3 1 UNK -0.0044 5 C4 2.5320 1.0520 -0.7220 C.3 1 UNK 0.1821 6 O 3.6670 1.6420 -0.1030 O.3 1 UNK -0.2204 7 H -3.4070 1.4920 -0.2910 H 1 UNK 0.0313 @BOND 1 1 7 1 2 1 4 1 3 2 4 1 4 2 3 1 5 3 5 1 6 5 6 1 @MOLECULE FDBF04294_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9360 2.7180 -0.5910 C.3 1 UNK -0.0002 2 C1 -0.4590 3.0950 -0.4400 C.3 1 UNK -0.0000 3 C2 -2.8100 3.9260 -0.2520 C.3 1 UNK -0.0000 4 C3 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0107 5 C4 -2.2500 1.4920 0.2960 C.3 1 UNK -0.0016 6 O -1.3720 -2.2070 0.0450 O.3 1 UNK -0.2208 7 C5 -2.1390 -1.0720 0.4180 C.3 1 UNK 0.1778 8 H -0.4350 0.2570 0.4270 H 1 UNK 0.0341 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 4 5 1 5 4 7 1 6 4 8 1 7 6 7 1 @MOLECULE FDBF04294_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9360 2.7180 -0.5910 C.3 1 UNK 0.0001 2 C1 -0.4590 3.0950 -0.4400 C.3 1 UNK 0.0000 3 C2 -2.8100 3.9260 -0.2520 C.3 1 UNK 0.0000 4 C3 -1.4310 0.2260 -0.0380 C.3 1 UNK 0.0285 5 C4 -2.2500 1.4920 0.2960 C.3 1 UNK 0.0023 6 O -1.3720 -2.2070 0.0450 O.3 1 UNK -0.2277 7 C5 -2.1390 -1.0720 0.4180 C.3 1 UNK 0.1307 8 H -3.1450 -1.1590 -0.0180 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 4 5 1 5 4 7 1 6 6 7 1 7 7 8 1 @MOLECULE FDBF04294_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.4330 -4.2100 1.1570 C.3 1 UNK -0.0038 2 C1 11.5700 -4.2470 2.1950 C.3 1 UNK -0.0003 3 C2 10.6870 -5.2630 0.0610 C.3 1 UNK -0.0003 4 C3 8.9800 -2.7080 -0.2730 C.3 1 UNK 0.0313 5 C4 10.2850 -2.7980 0.5470 C.3 1 UNK -0.0198 6 O 7.5660 -4.0730 1.1540 O.3 1 UNK -0.2204 7 C5 7.7480 -2.7450 0.6520 C.3 1 UNK 0.1818 8 H 11.1580 -2.5430 -0.0710 H 1 UNK 0.0316 @BOND 1 1 3 1 2 1 5 1 3 1 2 1 4 4 5 1 5 4 7 1 6 5 8 1 7 6 7 1 @MOLECULE FDBF04294_H_6 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.2277 2 C 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.1307 3 C1 -0.4000 -4.0840 0.1780 C.3 1 UNK 0.0001 4 C2 0.7650 -3.1860 -0.2880 C.3 1 UNK 0.0022 5 C3 0.8360 -3.0950 -1.8180 C.3 1 UNK 0.0001 6 C4 2.1290 -3.6930 0.2430 C.3 1 UNK 0.0285 7 C5 -1.7730 -3.4050 0.0940 C.3 1 UNK 0.0000 8 H 3.3160 -1.7700 0.2470 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 6 1 3 2 8 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 6 1 @MOLECULE FDBF04294_H_7 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5270 -3.4200 0.3840 O.3 1 UNK -0.2204 2 C 3.3370 -2.8090 -0.1160 C.3 1 UNK 0.1821 3 C1 -0.4000 -4.0840 0.1780 C.3 1 UNK -0.0044 4 C2 0.7650 -3.1860 -0.2880 C.3 1 UNK 0.0023 5 C3 0.8360 -3.0950 -1.8180 C.3 1 UNK 0.0001 6 C4 2.1290 -3.6930 0.2430 C.3 1 UNK 0.0355 7 C5 -1.7730 -3.4050 0.0940 C.3 1 UNK -0.0264 8 H -2.6010 -4.0670 0.3860 H 1 UNK 0.0313 @BOND 1 1 2 1 2 2 6 1 3 3 4 1 4 3 7 1 5 4 5 1 6 4 6 1 7 7 8 1 @MOLECULE FDBF04295_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8110 1.1900 0.9560 O.2 1 UNK -0.2961 2 C 4.2990 0.1960 0.4570 C.2 1 UNK 0.1499 3 C1 2.8050 -0.0450 0.3690 C.3 1 UNK 0.0534 4 C2 2.7480 -1.1940 -0.6390 C.3 1 UNK 0.0074 5 C3 4.0150 -1.9930 -0.3650 C.3 1 UNK 0.0082 6 C4 5.0900 -0.9360 -0.1470 C.3 1 UNK 0.0645 7 C5 2.0330 1.1780 -0.0830 C.3 1 UNK -0.0190 8 H 0.9550 0.9790 -0.1630 H 1 UNK 0.0317 @BOND 1 1 2 2 2 2 6 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 7 8 1 @MOLECULE FDBF04296_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6030 -0.0180 -1.8270 O.co2 1 UNK -0.2457 2 C 0.3610 0.8060 -1.3900 C.2 1 UNK 0.3644 3 O1 0.7490 1.7140 -2.1080 O.co2 1 UNK -0.2457 4 C1 0.9490 0.5980 -0.0160 C.3 1 UNK 0.1038 5 C2 2.3460 2.6980 0.2820 C.ar 1 UNK -0.0040 6 C3 2.2890 1.3060 0.1630 C.ar 1 UNK -0.0158 7 C4 3.4650 0.5530 0.2090 C.ar 1 UNK -0.0040 8 C5 4.6970 1.1900 0.3730 C.ar 1 UNK -0.0003 9 C6 4.7540 2.5810 0.4900 C.ar 1 UNK -0.0000 10 C7 3.5790 3.3350 0.4450 C.ar 1 UNK -0.0003 11 H 0.2360 0.9020 0.7640 H 1 UNK 0.0476 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 6 1 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04296_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6030 -0.0180 -1.8270 O.3 1 UNK -0.4799 2 C 0.3610 0.8060 -1.3900 C.2 1 UNK 0.3183 3 O1 0.7490 1.7140 -2.1080 O.2 1 UNK -0.2499 4 C1 0.9490 0.5980 -0.0160 C.3 1 UNK 0.1357 5 C2 2.3460 2.6980 0.2820 C.ar 1 UNK -0.0037 6 C3 2.2890 1.3060 0.1630 C.ar 1 UNK -0.0111 7 C4 3.4650 0.5530 0.2090 C.ar 1 UNK -0.0037 8 C5 4.6970 1.1900 0.3730 C.ar 1 UNK -0.0003 9 C6 4.7540 2.5810 0.4900 C.ar 1 UNK -0.0000 10 C7 3.5790 3.3350 0.4450 C.ar 1 UNK -0.0003 11 H -0.8360 -0.8350 -1.1280 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 11 1 3 2 3 2 4 2 4 1 5 4 6 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04296_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0400 0.8040 0.1280 O.3 1 UNK -0.4799 2 C 0.1120 0.1230 0.1590 C.2 1 UNK 0.3183 3 O1 0.1870 -1.0790 0.3620 O.2 1 UNK -0.2499 4 C1 1.3360 0.9650 -0.0720 C.3 1 UNK 0.1357 5 C2 2.6260 0.1810 0.1630 C.ar 1 UNK -0.0111 6 C3 3.4200 0.4760 1.2730 C.ar 1 UNK -0.0037 7 C4 4.6010 -0.2370 1.4980 C.ar 1 UNK -0.0003 8 C5 4.9880 -1.2440 0.6100 C.ar 1 UNK -0.0000 9 C6 4.1950 -1.5390 -0.5010 C.ar 1 UNK -0.0003 10 C7 3.0140 -0.8260 -0.7260 C.ar 1 UNK -0.0037 11 H -1.9200 0.1600 0.2730 H 1 UNK 0.2951 @BOND 1 1 2 1 2 1 11 1 3 2 4 1 4 2 3 2 5 4 5 1 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04296_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9560 0.5470 -0.1080 C.ar 1 UNK -0.0124 2 C1 -0.6070 0.5560 -0.4640 C.ar 1 UNK -0.0121 3 C2 0.1740 1.6830 -0.2100 C.ar 1 UNK -0.0454 4 C3 -0.3950 2.8020 0.4000 C.ar 1 UNK -0.0083 5 C4 -1.7430 2.7930 0.7560 C.ar 1 UNK -0.0009 6 C5 -2.5240 1.6650 0.5020 C.ar 1 UNK -0.0038 7 C6 -2.7910 -0.6590 -0.3810 C.3 1 UNK 0.1256 8 C7 -2.8980 -1.0200 -1.8760 C.3 1 UNK 0.0166 9 O -3.0720 -2.9990 0.1440 O.co2 1 UNK -0.2453 10 C8 -2.3080 -1.9000 0.3780 C.2 1 UNK 0.3683 11 O1 -1.3320 -1.9210 1.1170 O.co2 1 UNK -0.2453 12 H 1.2370 1.6910 -0.4910 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 12 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04296_H_5 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4760 -0.6830 -1.1700 C.3 1 UNK 0.1398 2 O -3.2620 -2.9280 -1.0650 O.co2 1 UNK -0.2453 3 C1 -2.8480 -1.8750 -0.3120 C.2 1 UNK 0.3692 4 O1 -2.7910 -1.9110 0.9090 O.co2 1 UNK -0.2453 5 C2 -2.0640 0.5140 -0.3770 C.ar 1 UNK -0.0187 6 C3 -0.7310 0.7180 -0.0190 C.ar 1 UNK -0.0485 7 C4 -0.3730 1.8430 0.7230 C.ar 1 UNK -0.0086 8 C5 -1.3470 2.7640 1.1080 C.ar 1 UNK -0.0006 9 C6 -2.6800 2.5600 0.7510 C.ar 1 UNK -0.0003 10 C7 -3.0380 1.4350 0.0080 C.ar 1 UNK -0.0043 11 H 0.0470 -0.0010 -0.3150 H 1 UNK 0.0627 @BOND 1 1 5 1 2 1 3 1 3 2 3 ar 4 3 4 ar 5 5 6 ar 6 5 10 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04296_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0370 -0.2300 -0.4270 C.ar 1 UNK -0.0118 2 C1 1.1910 0.7190 0.1470 C.ar 1 UNK -0.0044 3 C2 -0.1660 0.4380 0.3050 C.ar 1 UNK -0.0086 4 C3 -0.6770 -0.7910 -0.1110 C.ar 1 UNK -0.0451 5 C4 0.1690 -1.7400 -0.6850 C.ar 1 UNK -0.0086 6 C5 1.5260 -1.4600 -0.8430 C.ar 1 UNK -0.0044 7 C6 3.4880 0.0700 -0.5970 C.3 1 UNK 0.1256 8 C7 3.7730 1.2810 -1.5100 C.3 1 UNK 0.0166 9 O 5.5340 0.5580 0.5900 O.co2 1 UNK -0.2453 10 C8 4.2080 0.2960 0.7370 C.2 1 UNK 0.3683 11 O1 3.6620 0.2580 1.8320 O.co2 1 UNK -0.2453 12 H -1.7470 -1.0130 0.0140 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 7 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 12 1 8 5 6 ar 9 7 8 1 10 7 10 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04296_H_7 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1740 -2.0290 -0.4800 C.ar 1 UNK -0.0451 2 C1 -5.3160 -1.7880 0.2840 C.ar 1 UNK -0.0086 3 C2 -5.8230 -0.4930 0.3910 C.ar 1 UNK -0.0044 4 C3 -5.1870 0.5610 -0.2650 C.ar 1 UNK -0.0127 5 C4 -4.0450 0.3200 -1.0290 C.ar 1 UNK -0.0044 6 C5 -3.5390 -0.9750 -1.1370 C.ar 1 UNK -0.0086 7 C6 -5.7280 1.9460 -0.1500 C.3 1 UNK 0.1126 8 C7 -6.1390 2.4830 -1.5590 C.3 1 UNK 0.0157 9 C8 -6.9970 2.0900 0.7560 C.3 1 UNK 0.0157 10 O -4.7710 4.2140 0.1120 O.co2 1 UNK -0.2453 11 C9 -4.6750 2.9100 0.4800 C.2 1 UNK 0.3675 12 O1 -3.8290 2.5330 1.2840 O.co2 1 UNK -0.2453 13 H -3.7750 -3.0510 -0.5650 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 13 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 10 7 11 1 11 7 9 1 12 10 11 ar 13 11 12 ar @MOLECULE FDBF04296_H_8 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5540 0.9050 -0.1920 C.ar 1 UNK -0.0451 2 C1 0.0330 0.4490 -1.3930 C.ar 1 UNK -0.0086 3 C2 -1.3350 0.1960 -1.4940 C.ar 1 UNK -0.0044 4 C3 -2.1660 0.4030 -0.3930 C.ar 1 UNK -0.0118 5 C4 -1.6280 0.8630 0.8090 C.ar 1 UNK -0.0044 6 C5 -0.2600 1.1150 0.9100 C.ar 1 UNK -0.0086 7 C6 -3.6280 0.1330 -0.5010 C.3 1 UNK 0.1256 8 C7 -4.5080 1.3780 -0.2690 C.3 1 UNK 0.0166 9 O -5.4160 -1.2670 0.3230 O.co2 1 UNK -0.2453 10 C8 -4.0910 -0.9860 0.4390 C.2 1 UNK 0.3683 11 O1 -3.3570 -1.5840 1.2150 O.co2 1 UNK -0.2453 12 H 1.6330 1.1040 -0.1130 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 12 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04296_H_9 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3360 -0.2050 -0.1920 C.3 1 UNK 0.1256 2 C1 3.8070 0.0380 -1.6400 C.3 1 UNK 0.0166 3 O 4.1740 -2.4670 -0.3110 O.co2 1 UNK -0.2453 4 C2 3.0950 -1.7050 0.0100 C.2 1 UNK 0.3683 5 O1 2.0490 -2.1880 0.4240 O.co2 1 UNK -0.2453 6 C3 2.1590 0.6220 0.2030 C.ar 1 UNK -0.0124 7 C4 0.9490 0.4830 -0.4760 C.ar 1 UNK -0.0121 8 C5 -0.1350 1.2590 -0.0990 C.ar 1 UNK -0.0454 9 C6 -0.0400 2.1720 0.9400 C.ar 1 UNK -0.0083 10 C7 1.1700 2.3110 1.6190 C.ar 1 UNK -0.0009 11 C8 2.2700 1.5370 1.2500 C.ar 1 UNK -0.0038 12 H -1.0900 1.1500 -0.6340 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 3 4 ar 5 4 5 ar 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 12 1 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04297_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6530 0.7390 -0.2470 C.ar 1 UNK -0.0265 2 C1 0.8690 0.2280 -1.2700 C.ar 1 UNK -0.0049 3 C2 -0.5130 0.1550 -1.1000 C.ar 1 UNK -0.0041 4 C3 -1.0950 0.5940 0.0900 C.ar 1 UNK -0.0118 5 C4 -0.2930 1.1060 1.1100 C.ar 1 UNK -0.0041 6 C5 1.0900 1.1790 0.9410 C.ar 1 UNK -0.0049 7 C6 -2.5730 0.5150 0.2720 C.3 1 UNK 0.1256 8 C7 -3.3740 1.3490 -0.7490 C.3 1 UNK 0.0166 9 O -4.4460 -1.0030 0.4110 O.co2 1 UNK -0.2453 10 C8 -3.1000 -0.9230 0.2330 C.2 1 UNK 0.3683 11 O1 -2.4010 -1.9110 0.0530 O.co2 1 UNK -0.2453 12 C9 3.1490 0.8190 -0.4310 C.3 1 UNK 0.0002 13 H 3.6870 -0.0800 -0.0980 H 1 UNK 0.0361 @BOND 1 1 2 ar 2 1 12 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 9 10 ar 12 10 11 ar 13 12 13 1 @MOLECULE FDBF04297_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5540 0.9050 -0.1920 C.ar 1 UNK -0.0265 2 C1 0.0330 0.4490 -1.3930 C.ar 1 UNK -0.0049 3 C2 -1.3350 0.1960 -1.4940 C.ar 1 UNK -0.0041 4 C3 -2.1660 0.4030 -0.3930 C.ar 1 UNK -0.0118 5 C4 -1.6280 0.8630 0.8090 C.ar 1 UNK -0.0041 6 C5 -0.2600 1.1150 0.9100 C.ar 1 UNK -0.0049 7 C6 -3.6280 0.1330 -0.5010 C.3 1 UNK 0.1256 8 C7 -4.5080 1.3780 -0.2690 C.3 1 UNK 0.0166 9 O -5.4160 -1.2670 0.3230 O.co2 1 UNK -0.2453 10 C8 -4.0910 -0.9860 0.4390 C.2 1 UNK 0.3683 11 O1 -3.3570 -1.5840 1.2150 O.co2 1 UNK -0.2453 12 C9 2.0330 1.1780 -0.0830 C.3 1 UNK 0.0002 13 H 2.5940 0.2900 0.2450 H 1 UNK 0.0361 @BOND 1 1 2 ar 2 1 12 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 7 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 10 1 11 9 10 ar 12 10 11 ar 13 12 13 1 @MOLECULE FDBF04298_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8110 1.1900 0.9560 O.2 1 UNK -0.2964 2 C 4.2990 0.1960 0.4570 C.2 1 UNK 0.1463 3 C1 2.8050 -0.0450 0.3690 C.3 1 UNK 0.0355 4 C2 2.7480 -1.1940 -0.6390 C.3 1 UNK 0.0035 5 C3 4.0150 -1.9930 -0.3650 C.3 1 UNK 0.0078 6 C4 5.0900 -0.9360 -0.1470 C.3 1 UNK 0.0642 7 H 2.2450 0.8430 0.0410 H 1 UNK 0.0390 @BOND 1 1 2 2 2 2 6 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 @MOLECULE FDBF04299_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6050 1.7490 1.7880 O.2 1 UNK -0.2957 2 C -1.3980 1.0620 0.7770 C.2 1 UNK 0.1514 3 C1 3.3680 -0.2160 0.2000 C.3 1 UNK 0.1256 4 C2 3.8090 -0.0360 1.6670 C.3 1 UNK 0.0166 5 O1 4.2050 -2.4800 0.2880 O.co2 1 UNK -0.2453 6 C3 3.1360 -1.7110 -0.0490 C.2 1 UNK 0.3683 7 O2 2.1010 -2.1840 -0.4980 O.co2 1 UNK -0.2453 8 C4 2.1960 0.6220 -0.1860 C.ar 1 UNK -0.0117 9 C5 0.9730 0.4540 0.4630 C.ar 1 UNK -0.0012 10 C6 -0.0870 1.2420 0.0820 C.ar 1 UNK 0.0305 11 C7 0.0050 2.1890 -0.9110 C.ar 1 UNK 0.0025 12 C8 1.2280 2.3570 -1.5600 C.ar 1 UNK -0.0002 13 C9 2.3240 1.5740 -1.1980 C.ar 1 UNK -0.0037 14 H -2.1620 0.3550 0.4210 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 10 1 3 2 14 1 4 3 8 1 5 3 6 1 6 3 4 1 7 5 6 ar 8 6 7 ar 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF04299_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6490 1.8070 -1.8090 O.2 1 UNK -0.2957 2 C -1.4130 1.1130 -0.8150 C.2 1 UNK 0.1514 3 C1 3.3360 -0.2050 -0.1920 C.3 1 UNK 0.1256 4 C2 3.8070 0.0380 -1.6400 C.3 1 UNK 0.0166 5 O1 4.1740 -2.4670 -0.3110 O.co2 1 UNK -0.2453 6 C3 3.0950 -1.7050 0.0100 C.2 1 UNK 0.3683 7 O2 2.0490 -2.1880 0.4240 O.co2 1 UNK -0.2453 8 C4 2.1590 0.6220 0.2030 C.ar 1 UNK -0.0117 9 C5 0.9490 0.4830 -0.4760 C.ar 1 UNK -0.0012 10 C6 -0.1350 1.2590 -0.0990 C.ar 1 UNK 0.0305 11 C7 -0.0400 2.1720 0.9400 C.ar 1 UNK 0.0025 12 C8 1.1700 2.3110 1.6190 C.ar 1 UNK -0.0002 13 C9 2.2700 1.5370 1.2500 C.ar 1 UNK -0.0037 14 H -2.1400 0.3760 -0.4430 H 1 UNK 0.1082 @BOND 1 1 2 2 2 2 14 1 3 2 10 1 4 3 4 1 5 3 6 1 6 3 8 1 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF04300_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.0540 -0.9430 0.8020 Cl 1 UNK -0.0825 2 C 3.6690 -0.1540 0.1390 C.ar 1 UNK 0.0549 3 C1 2.3760 -0.5860 0.4310 C.ar 1 UNK 0.0033 4 C2 1.2730 0.0720 -0.1210 C.ar 1 UNK 0.0579 5 C3 1.4740 1.1670 -0.9660 C.ar 1 UNK 0.0155 6 C4 2.7680 1.6000 -1.2580 C.ar 1 UNK 0.0022 7 C5 3.8650 0.9390 -0.7050 C.ar 1 UNK 0.0112 8 C6 2.1520 -1.7580 1.3360 C.3 1 UNK 0.0333 9 N -0.0400 -0.3480 0.1600 N.pl3 1 UNK -0.2656 10 H -0.9970 0.1910 0.2200 H 1 UNK 0.1699 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 9 10 1 @MOLECULE FDBF04302_H_1 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.7040 1.3640 -0.5520 O.3 1 UNK -0.2866 2 C -4.3810 1.1040 -0.3690 C.ar 1 UNK 0.1957 3 C1 -3.9770 -0.1270 0.1470 C.ar 1 UNK 0.0418 4 C2 -2.6210 -0.3940 0.3350 C.ar 1 UNK 0.0025 5 C3 -1.6740 0.5720 0.0060 C.ar 1 UNK 0.0185 6 C4 -2.0720 1.8020 -0.5090 C.ar 1 UNK 0.0025 7 C5 -3.4280 2.0690 -0.6970 C.ar 1 UNK 0.0418 8 O1 0.5210 0.9220 -0.8710 O.3 1 UNK -0.4723 9 C6 -0.1710 0.2760 0.2140 C.3 1 UNK 0.2036 10 C7 0.2060 0.8200 1.6210 C.2 1 UNK 0.2822 11 O2 -0.5540 0.7460 2.5880 O.2 1 UNK -0.2692 12 N 1.4810 1.3260 1.7370 N.am 1 UNK -0.1732 13 C8 2.3160 1.5000 0.6340 C.ar 1 UNK 0.1073 14 C9 1.8160 1.2860 -0.6440 C.ar 1 UNK 0.1541 15 C10 2.6260 1.5090 -1.7570 C.ar 1 UNK 0.0383 16 C11 3.9460 1.9270 -1.5820 C.ar 1 UNK 0.0032 17 C12 4.4480 2.1360 -0.2980 C.ar 1 UNK 0.0015 18 C13 3.6310 1.9290 0.8140 C.ar 1 UNK 0.0197 19 H 0.0550 -0.7950 0.1050 H 1 UNK 0.0885 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 ar 9 8 14 1 10 8 9 1 11 9 19 1 12 9 10 1 13 10 12 am 14 10 11 2 15 12 13 1 16 13 14 ar 17 13 18 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF04302_H_2 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9980 -5.2660 -0.3520 O.3 1 UNK -0.2866 2 C 0.7190 -3.9410 -0.2160 C.ar 1 UNK 0.1957 3 C1 0.1620 -3.2330 -1.2810 C.ar 1 UNK 0.0418 4 C2 -0.1250 -1.8750 -1.1430 C.ar 1 UNK 0.0025 5 C3 0.1470 -1.2300 0.0600 C.ar 1 UNK 0.0185 6 C4 0.7030 -1.9320 1.1260 C.ar 1 UNK 0.0025 7 C5 0.9890 -3.2910 0.9880 C.ar 1 UNK 0.0418 8 O1 0.5210 0.9220 -0.8710 O.3 1 UNK -0.4723 9 C6 -0.1710 0.2760 0.2140 C.3 1 UNK 0.2036 10 C7 0.2060 0.8200 1.6210 C.2 1 UNK 0.2822 11 O2 -0.5540 0.7460 2.5880 O.2 1 UNK -0.2692 12 N 1.4810 1.3260 1.7370 N.am 1 UNK -0.1732 13 C8 2.3160 1.5000 0.6340 C.ar 1 UNK 0.1073 14 C9 1.8160 1.2860 -0.6440 C.ar 1 UNK 0.1541 15 C10 2.6260 1.5090 -1.7570 C.ar 1 UNK 0.0383 16 C11 3.9460 1.9270 -1.5820 C.ar 1 UNK 0.0032 17 C12 4.4480 2.1360 -0.2980 C.ar 1 UNK 0.0015 18 C13 3.6310 1.9290 0.8140 C.ar 1 UNK 0.0197 19 H -1.2400 0.4860 0.0660 H 1 UNK 0.0885 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 8 14 1 10 8 9 1 11 9 19 1 12 9 10 1 13 10 12 am 14 10 11 2 15 12 13 1 16 13 14 ar 17 13 18 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @MOLECULE FDBF04303_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5210 0.9220 -0.8710 O.3 1 UNK -0.4727 2 C -0.1710 0.2760 0.2140 C.3 1 UNK 0.2224 3 C1 0.2060 0.8200 1.6210 C.2 1 UNK 0.2818 4 O1 -0.5540 0.7460 2.5880 O.2 1 UNK -0.2694 5 N 1.4810 1.3260 1.7370 N.am 1 UNK -0.1734 6 C2 2.3160 1.5000 0.6340 C.ar 1 UNK 0.1073 7 C3 1.8160 1.2860 -0.6440 C.ar 1 UNK 0.1538 8 C4 2.6260 1.5090 -1.7570 C.ar 1 UNK 0.0382 9 C5 3.9460 1.9270 -1.5820 C.ar 1 UNK 0.0032 10 C6 4.4480 2.1360 -0.2980 C.ar 1 UNK 0.0015 11 C7 3.6310 1.9290 0.8140 C.ar 1 UNK 0.0197 12 H -1.2400 0.4860 0.0660 H 1 UNK 0.0876 @BOND 1 1 7 1 2 1 2 1 3 2 12 1 4 2 3 1 5 3 5 am 6 3 4 2 7 5 6 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF04303_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5210 0.9220 -0.8710 O.3 1 UNK -0.4727 2 C -0.1710 0.2760 0.2140 C.3 1 UNK 0.2224 3 C1 0.2060 0.8200 1.6210 C.2 1 UNK 0.2818 4 O1 -0.5540 0.7460 2.5880 O.2 1 UNK -0.2694 5 N 1.4810 1.3260 1.7370 N.am 1 UNK -0.1734 6 C2 2.3160 1.5000 0.6340 C.ar 1 UNK 0.1073 7 C3 1.8160 1.2860 -0.6440 C.ar 1 UNK 0.1538 8 C4 2.6260 1.5090 -1.7570 C.ar 1 UNK 0.0382 9 C5 3.9460 1.9270 -1.5820 C.ar 1 UNK 0.0032 10 C6 4.4480 2.1360 -0.2980 C.ar 1 UNK 0.0015 11 C7 3.6310 1.9290 0.8140 C.ar 1 UNK 0.0197 12 H 0.0550 -0.7950 0.1050 H 1 UNK 0.0876 @BOND 1 1 7 1 2 1 2 1 3 2 12 1 4 2 3 1 5 3 5 am 6 3 4 2 7 5 6 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF04304_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.2740 -0.0130 -0.4900 N.ar 1 UNK -0.2422 2 C -3.1450 0.7300 -0.4490 C.ar 1 UNK 0.1034 3 C1 -1.9150 0.2480 -0.0300 C.ar 1 UNK 0.0739 4 C2 -1.8390 -1.0800 0.3730 C.ar 1 UNK 0.0077 5 C3 -2.9790 -1.8760 0.3450 C.ar 1 UNK 0.0208 6 C4 -4.1620 -1.3000 -0.0910 C.ar 1 UNK 0.0989 7 O -0.6610 2.0830 -0.7760 O.2 1 UNK -0.2686 8 C5 -0.7420 1.1050 -0.0120 C.2 1 UNK 0.2629 9 N1 0.2630 0.7890 0.9120 N.am 1 UNK -0.2300 10 H 1.1870 1.3740 1.0300 H 1 UNK 0.1731 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 9 am 10 9 10 1 @MOLECULE FDBF04305_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4770 1.5580 1.0670 C.3 1 UNK 0.0899 2 N -4.2740 -0.0130 -0.4900 N.ar 1 UNK -0.2422 3 C1 -3.1450 0.7300 -0.4490 C.ar 1 UNK 0.1034 4 C2 -1.9150 0.2480 -0.0300 C.ar 1 UNK 0.0742 5 C3 -1.8390 -1.0800 0.3730 C.ar 1 UNK 0.0077 6 C4 -2.9790 -1.8760 0.3450 C.ar 1 UNK 0.0208 7 C5 -4.1620 -1.3000 -0.0910 C.ar 1 UNK 0.0989 8 O -0.6610 2.0830 -0.7760 O.2 1 UNK -0.2683 9 C6 -0.7420 1.1050 -0.0120 C.2 1 UNK 0.2660 10 N1 0.2630 0.7890 0.9120 N.am 1 UNK -0.2063 11 H 2.2770 1.1870 0.4090 H 1 UNK 0.0558 @BOND 1 1 11 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 2 11 9 10 am @MOLECULE FDBF04306_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5810 1.0460 0.1590 C.3 1 UNK -0.0029 2 C1 1.4770 1.5580 1.0670 C.3 1 UNK 0.1110 3 N -4.2740 -0.0130 -0.4900 N.ar 1 UNK -0.2422 4 C2 -3.1450 0.7300 -0.4490 C.ar 1 UNK 0.1034 5 C3 -1.9150 0.2480 -0.0300 C.ar 1 UNK 0.0742 6 C4 -1.8390 -1.0800 0.3730 C.ar 1 UNK 0.0077 7 C5 -2.9790 -1.8760 0.3450 C.ar 1 UNK 0.0208 8 C6 -4.1620 -1.3000 -0.0910 C.ar 1 UNK 0.0989 9 O -0.6610 2.0830 -0.7760 O.2 1 UNK -0.2683 10 C7 -0.7420 1.1050 -0.0120 C.2 1 UNK 0.2663 11 N1 0.2630 0.7890 0.9120 N.am 1 UNK -0.2020 12 H 2.8180 0.0050 0.4240 H 1 UNK 0.0330 @BOND 1 1 12 1 2 1 2 1 3 2 11 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 2 12 10 11 am @MOLECULE FDBF04308_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8690 0.0940 -0.0850 C.ar 1 UNK -0.0061 2 C1 5.2530 -0.2800 1.2030 C.ar 1 UNK -0.0029 3 C2 5.3800 -1.6300 1.5290 C.ar 1 UNK -0.0003 4 C3 5.1230 -2.6070 0.5670 C.ar 1 UNK -0.0000 5 C4 4.7390 -2.2330 -0.7210 C.ar 1 UNK -0.0003 6 C5 4.6120 -0.8830 -1.0470 C.ar 1 UNK -0.0029 7 N 3.3860 2.0450 -0.1860 N.3 1 UNK -0.2693 8 C6 2.4570 1.7170 -1.2720 C.3 1 UNK 0.0682 9 C7 1.2880 2.6670 -1.0300 C.3 1 UNK -0.0050 10 C8 1.8490 3.7940 -0.1640 C.3 1 UNK 0.0145 11 C9 3.3380 3.5020 -0.0660 C.3 1 UNK 0.0721 12 C10 4.7320 1.5510 -0.4360 C.3 1 UNK 0.0991 13 H 0.4860 2.1390 -0.4950 H 1 UNK 0.0330 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 12 1 10 7 11 1 11 8 9 1 12 9 13 1 13 9 10 1 14 10 11 1 @MOLECULE FDBF04309_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4990 0.0710 -1.0200 N.3 1 UNK -0.2720 2 C -1.8450 1.0770 -1.8920 C.3 1 UNK 0.0692 3 C1 -1.1680 -0.0800 -2.6420 C.3 1 UNK 0.0097 4 C2 -2.3370 -0.9210 -2.1100 C.3 1 UNK 0.0692 5 C3 -3.9100 0.4030 -0.8650 C.3 1 UNK 0.0896 6 H -0.1680 -0.3650 -2.2850 H 1 UNK 0.0343 @BOND 1 1 4 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 6 1 6 3 4 1 @MOLECULE FDBF04309_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4990 0.0710 -1.0200 N.3 1 UNK -0.2765 2 C -1.8450 1.0770 -1.8920 C.3 1 UNK 0.0733 3 C1 -1.1680 -0.0800 -2.6420 C.3 1 UNK 0.0346 4 C2 -2.3370 -0.9210 -2.1100 C.3 1 UNK 0.0733 5 C3 -3.9100 0.4030 -0.8650 C.3 1 UNK 0.0459 6 H -4.4680 -0.3800 -0.3310 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF04309_H_3 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4990 0.0710 -1.0200 N.3 1 UNK -0.2765 2 C -1.8450 1.0770 -1.8920 C.3 1 UNK 0.0733 3 C1 -1.1680 -0.0800 -2.6420 C.3 1 UNK 0.0346 4 C2 -2.3370 -0.9210 -2.1100 C.3 1 UNK 0.0733 5 C3 -3.9100 0.4030 -0.8650 C.3 1 UNK 0.0459 6 H -4.0600 1.3940 -0.4110 H 1 UNK 0.0495 @BOND 1 1 4 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 4 1 6 5 6 1 @MOLECULE FDBF04310_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1180 1.7740 -0.2370 C.ar 1 UNK -0.0061 2 C1 -5.2470 2.4950 -0.5690 C.ar 1 UNK -0.0029 3 C2 -5.4380 3.7520 0.0050 C.ar 1 UNK -0.0003 4 C3 -4.4960 4.2600 0.9000 C.ar 1 UNK -0.0000 5 C4 -3.3630 3.5120 1.2190 C.ar 1 UNK -0.0003 6 C5 -3.1720 2.2550 0.6440 C.ar 1 UNK -0.0029 7 N -2.4990 0.0710 -1.0200 N.3 1 UNK -0.2695 8 C6 -1.8450 1.0770 -1.8920 C.3 1 UNK 0.0695 9 C7 -1.1680 -0.0800 -2.6420 C.3 1 UNK 0.0097 10 C8 -2.3370 -0.9210 -2.1100 C.3 1 UNK 0.0695 11 C9 -3.9100 0.4030 -0.8650 C.3 1 UNK 0.0991 12 H -0.1680 -0.3650 -2.2850 H 1 UNK 0.0343 @BOND 1 1 11 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 7 11 1 11 8 9 1 12 9 12 1 13 9 10 1 @MOLECULE FDBF04310_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1180 1.7740 -0.2370 C.ar 1 UNK -0.0118 2 C1 -5.2470 2.4950 -0.5690 C.ar 1 UNK -0.0033 3 C2 -5.4380 3.7520 0.0050 C.ar 1 UNK -0.0003 4 C3 -4.4960 4.2600 0.9000 C.ar 1 UNK -0.0000 5 C4 -3.3630 3.5120 1.2190 C.ar 1 UNK -0.0003 6 C5 -3.1720 2.2550 0.6440 C.ar 1 UNK -0.0033 7 N -2.4990 0.0710 -1.0200 N.3 1 UNK -0.2737 8 C6 -1.8450 1.0770 -1.8920 C.3 1 UNK 0.0735 9 C7 -1.1680 -0.0800 -2.6420 C.3 1 UNK 0.0346 10 C8 -2.3370 -0.9210 -2.1100 C.3 1 UNK 0.0735 11 C9 -3.9100 0.4030 -0.8650 C.3 1 UNK 0.0578 12 H -4.4680 -0.3800 -0.3310 H 1 UNK 0.0532 @BOND 1 1 11 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 7 11 1 11 8 9 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF04310_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6820 -0.6800 -0.1270 C.ar 1 UNK -0.0118 2 C1 -4.0230 -1.4490 0.8110 C.ar 1 UNK -0.0033 3 C2 -4.7310 -2.4420 1.4870 C.ar 1 UNK -0.0003 4 C3 -6.0830 -2.6460 1.2110 C.ar 1 UNK -0.0000 5 C4 -6.7270 -1.8560 0.2590 C.ar 1 UNK -0.0003 6 C5 -6.0190 -0.8630 -0.4170 C.ar 1 UNK -0.0033 7 N -2.4990 0.0710 -1.0200 N.3 1 UNK -0.2737 8 C6 -1.8450 1.0770 -1.8920 C.3 1 UNK 0.0735 9 C7 -1.1680 -0.0800 -2.6420 C.3 1 UNK 0.0346 10 C8 -2.3370 -0.9210 -2.1100 C.3 1 UNK 0.0735 11 C9 -3.9100 0.4030 -0.8650 C.3 1 UNK 0.0578 12 H -4.0600 1.3940 -0.4110 H 1 UNK 0.0532 @BOND 1 1 11 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 10 1 9 7 8 1 10 7 11 1 11 8 9 1 12 9 10 1 13 11 12 1 @MOLECULE FDBF04311_H_1 5 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4990 0.0710 -1.0200 N.3 1 UNK -0.2186 2 C -1.8450 1.0770 -1.8920 C.3 1 UNK 0.0859 3 C1 -1.1680 -0.0800 -2.6420 C.3 1 UNK 0.0125 4 C2 -2.3370 -0.9210 -2.1100 C.3 1 UNK 0.0859 5 H -0.1680 -0.3650 -2.2850 H 1 UNK 0.0344 @BOND 1 1 4 1 2 1 2 1 3 2 3 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF04311_H_2 5 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4990 0.0710 -1.0200 N.3 1 UNK -0.2974 2 C -1.8450 1.0770 -1.8920 C.3 1 UNK 0.0700 3 C1 -1.1680 -0.0800 -2.6420 C.3 1 UNK 0.0341 4 C2 -2.3370 -0.9210 -2.1100 C.3 1 UNK 0.0700 5 H -3.5630 0.3220 -0.9030 H 1 UNK 0.1232 @BOND 1 1 4 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 4 1 @MOLECULE FDBF04312_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7280 -1.5810 2.0660 C.3 1 UNK 0.1839 2 O -0.8190 -1.3210 0.9910 O.3 1 UNK -0.4500 3 C1 0.2370 -2.1670 0.9150 C.2 1 UNK 0.3421 4 O1 0.5020 -3.1080 1.6400 O.2 1 UNK -0.2449 5 C2 1.0690 -1.7700 -0.2320 C.ar 1 UNK 0.0892 6 C3 2.2160 -0.7980 0.0590 C.ar 1 UNK 0.0088 7 C4 3.1700 -0.6160 -1.1270 C.ar 1 UNK 0.0149 8 C5 2.8840 -1.1700 -2.3260 C.ar 1 UNK 0.0590 9 N 1.7470 -1.9380 -2.4920 N.ar 1 UNK -0.2537 10 C6 0.8700 -2.2700 -1.4730 C.ar 1 UNK 0.0652 11 C7 -0.2490 -3.1930 -1.8730 C.3 1 UNK 0.0523 12 C8 3.7550 -1.0220 -3.5400 C.3 1 UNK 0.0521 13 H -2.5450 -0.8440 2.0410 H 1 UNK 0.0812 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 3 5 1 5 3 4 2 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 12 1 11 8 9 ar 12 9 10 ar 13 10 11 1 @MOLECULE FDBF04312_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7280 -1.5810 2.0660 C.3 1 UNK 0.2560 2 O -0.8190 -1.3210 0.9910 O.3 1 UNK -0.4413 3 C1 0.2370 -2.1670 0.9150 C.2 1 UNK 0.3425 4 O1 0.5020 -3.1080 1.6400 O.2 1 UNK -0.2448 5 C2 1.0690 -1.7700 -0.2320 C.ar 1 UNK 0.0886 6 C3 2.2160 -0.7980 0.0590 C.ar 1 UNK 0.0005 7 C4 3.1700 -0.6160 -1.1270 C.ar 1 UNK -0.0312 8 C5 2.8840 -1.1700 -2.3260 C.ar 1 UNK 0.0512 9 N 1.7470 -1.9380 -2.4920 N.ar 1 UNK -0.2544 10 C6 0.8700 -2.2700 -1.4730 C.ar 1 UNK 0.0651 11 C7 -0.2490 -3.1930 -1.8730 C.3 1 UNK 0.0523 12 C8 3.7550 -1.0220 -3.5400 C.3 1 UNK 0.0514 13 H 4.0810 -0.0320 -0.9290 H 1 UNK 0.0642 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 3 4 2 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 13 1 10 8 12 1 11 8 9 ar 12 9 10 ar 13 10 11 1 @MOLECULE FDBF04312_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7280 -1.5810 2.0660 C.3 1 UNK 0.2560 2 O -0.8190 -1.3210 0.9910 O.3 1 UNK -0.4413 3 C1 0.2370 -2.1670 0.9150 C.2 1 UNK 0.3419 4 O1 0.5020 -3.1080 1.6400 O.2 1 UNK -0.2449 5 C2 1.0690 -1.7700 -0.2320 C.ar 1 UNK 0.0815 6 C3 2.2160 -0.7980 0.0590 C.ar 1 UNK -0.0365 7 C4 3.1700 -0.6160 -1.1270 C.ar 1 UNK 0.0066 8 C5 2.8840 -1.1700 -2.3260 C.ar 1 UNK 0.0584 9 N 1.7470 -1.9380 -2.4920 N.ar 1 UNK -0.2538 10 C6 0.8700 -2.2700 -1.4730 C.ar 1 UNK 0.0646 11 C7 -0.2490 -3.1930 -1.8730 C.3 1 UNK 0.0523 12 C8 3.7550 -1.0220 -3.5400 C.3 1 UNK 0.0521 13 H 1.8190 0.1810 0.3650 H 1 UNK 0.0633 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 3 4 2 5 5 10 ar 6 5 6 ar 7 6 7 ar 8 6 13 1 9 7 8 ar 10 8 12 1 11 8 9 ar 12 9 10 ar 13 10 11 1 @MOLECULE FDBF04313_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8560 -0.5630 2.0320 C.3 1 UNK 0.0213 2 C1 -1.7280 -1.5810 2.0660 C.3 1 UNK 0.2043 3 O -0.8190 -1.3210 0.9910 O.3 1 UNK -0.4458 4 C2 0.2370 -2.1670 0.9150 C.2 1 UNK 0.3424 5 O1 0.5020 -3.1080 1.6400 O.2 1 UNK -0.2449 6 C3 1.0690 -1.7700 -0.2320 C.ar 1 UNK 0.0892 7 C4 2.2160 -0.7980 0.0590 C.ar 1 UNK 0.0088 8 C5 3.1700 -0.6160 -1.1270 C.ar 1 UNK 0.0149 9 C6 2.8840 -1.1700 -2.3260 C.ar 1 UNK 0.0590 10 N 1.7470 -1.9380 -2.4920 N.ar 1 UNK -0.2537 11 C7 0.8700 -2.2700 -1.4730 C.ar 1 UNK 0.0652 12 C8 -0.2490 -3.1930 -1.8730 C.3 1 UNK 0.0523 13 C9 3.7550 -1.0220 -3.5400 C.3 1 UNK 0.0521 14 H -3.3790 -0.6140 1.0650 H 1 UNK 0.0350 @BOND 1 1 14 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 5 2 7 6 11 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 13 1 12 9 10 ar 13 10 11 ar 14 11 12 1 @MOLECULE FDBF04313_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8560 -0.5630 2.0320 C.3 1 UNK 0.0513 2 C1 -1.7280 -1.5810 2.0660 C.3 1 UNK 0.2089 3 O -0.8190 -1.3210 0.9910 O.3 1 UNK -0.4454 4 C2 0.2370 -2.1670 0.9150 C.2 1 UNK 0.3423 5 O1 0.5020 -3.1080 1.6400 O.2 1 UNK -0.2449 6 C3 1.0690 -1.7700 -0.2320 C.ar 1 UNK 0.0886 7 C4 2.2160 -0.7980 0.0590 C.ar 1 UNK 0.0005 8 C5 3.1700 -0.6160 -1.1270 C.ar 1 UNK -0.0312 9 C6 2.8840 -1.1700 -2.3260 C.ar 1 UNK 0.0512 10 N 1.7470 -1.9380 -2.4920 N.ar 1 UNK -0.2544 11 C7 0.8700 -2.2700 -1.4730 C.ar 1 UNK 0.0651 12 C8 -0.2490 -3.1930 -1.8730 C.3 1 UNK 0.0523 13 C9 3.7550 -1.0220 -3.5400 C.3 1 UNK 0.0514 14 H 4.0810 -0.0320 -0.9290 H 1 UNK 0.0642 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 6 1 5 4 5 2 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 14 1 11 9 13 1 12 9 10 ar 13 10 11 ar 14 11 12 1 @MOLECULE FDBF04313_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8560 -0.5630 2.0320 C.3 1 UNK 0.0513 2 C1 -1.7280 -1.5810 2.0660 C.3 1 UNK 0.2089 3 O -0.8190 -1.3210 0.9910 O.3 1 UNK -0.4454 4 C2 0.2370 -2.1670 0.9150 C.2 1 UNK 0.3418 5 O1 0.5020 -3.1080 1.6400 O.2 1 UNK -0.2449 6 C3 1.0690 -1.7700 -0.2320 C.ar 1 UNK 0.0815 7 C4 2.2160 -0.7980 0.0590 C.ar 1 UNK -0.0365 8 C5 3.1700 -0.6160 -1.1270 C.ar 1 UNK 0.0066 9 C6 2.8840 -1.1700 -2.3260 C.ar 1 UNK 0.0584 10 N 1.7470 -1.9380 -2.4920 N.ar 1 UNK -0.2538 11 C7 0.8700 -2.2700 -1.4730 C.ar 1 UNK 0.0646 12 C8 -0.2490 -3.1930 -1.8730 C.3 1 UNK 0.0523 13 C9 3.7550 -1.0220 -3.5400 C.3 1 UNK 0.0521 14 H 1.8190 0.1810 0.3650 H 1 UNK 0.0633 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 6 1 5 4 5 2 6 6 11 ar 7 6 7 ar 8 7 8 ar 9 7 14 1 10 8 9 ar 11 9 13 1 12 9 10 ar 13 10 11 ar 14 11 12 1 @MOLECULE FDBF04314_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 P 4.6140 0.3100 -0.8130 P.3 1 UNK 0.3226 2 O 4.5900 0.5690 0.7950 O.3 1 UNK -0.2965 3 C 5.8190 0.9380 1.4130 C.3 1 UNK 0.1534 4 C1 6.8900 -0.1530 1.2010 C.3 1 UNK 0.0557 5 C2 7.0660 -0.4230 -0.3080 C.3 1 UNK 0.1534 6 O1 5.8230 -0.7770 -0.9090 O.3 1 UNK -0.2965 7 C3 6.4490 -1.4500 1.9070 C.3 1 UNK 0.0050 8 C4 8.2250 0.3150 1.7960 C.3 1 UNK 0.0050 9 O2 4.9380 1.5710 -1.5750 O.2 1 UNK -0.2618 10 H 3.7030 -0.2740 -1.0120 H 1 UNK 0.1596 @BOND 1 1 9 2 2 1 10 1 3 1 6 1 4 1 2 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 8 1 9 4 7 1 10 5 6 1 @MOLECULE FDBF04315_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8190 -1.3210 0.9910 O.co2 1 UNK -0.2405 2 C 0.2370 -2.1670 0.9150 C.2 1 UNK 0.3889 3 O1 0.5020 -3.1080 1.6400 O.co2 1 UNK -0.2405 4 C1 1.0690 -1.7700 -0.2320 C.ar 1 UNK 0.0927 5 C2 2.2160 -0.7980 0.0590 C.ar 1 UNK 0.0006 6 C3 3.1700 -0.6160 -1.1270 C.ar 1 UNK -0.0312 7 C4 2.8840 -1.1700 -2.3260 C.ar 1 UNK 0.0512 8 N 1.7470 -1.9380 -2.4920 N.ar 1 UNK -0.2544 9 C5 0.8700 -2.2700 -1.4730 C.ar 1 UNK 0.0653 10 C6 -0.2490 -3.1930 -1.8730 C.3 1 UNK 0.0523 11 C7 3.7550 -1.0220 -3.5400 C.3 1 UNK 0.0514 12 H 4.0810 -0.0320 -0.9290 H 1 UNK 0.0642 @BOND 1 1 2 ar 2 2 4 1 3 2 3 ar 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 12 1 9 7 11 1 10 7 8 ar 11 8 9 ar 12 9 10 1 @MOLECULE FDBF04315_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8190 -1.3210 0.9910 O.3 1 UNK -0.4771 2 C 0.2370 -2.1670 0.9150 C.2 1 UNK 0.3392 3 O1 0.5020 -3.1080 1.6400 O.2 1 UNK -0.2450 4 C1 1.0690 -1.7700 -0.2320 C.ar 1 UNK 0.0890 5 C2 2.2160 -0.7980 0.0590 C.ar 1 UNK 0.0088 6 C3 3.1700 -0.6160 -1.1270 C.ar 1 UNK 0.0149 7 C4 2.8840 -1.1700 -2.3260 C.ar 1 UNK 0.0590 8 N 1.7470 -1.9380 -2.4920 N.ar 1 UNK -0.2537 9 C5 0.8700 -2.2700 -1.4730 C.ar 1 UNK 0.0652 10 C6 -0.2490 -3.1930 -1.8730 C.3 1 UNK 0.0523 11 C7 3.7550 -1.0220 -3.5400 C.3 1 UNK 0.0521 12 H -1.5180 -1.5210 1.8170 H 1 UNK 0.2954 @BOND 1 1 2 1 2 1 12 1 3 2 4 1 4 2 3 2 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 11 1 10 7 8 ar 11 8 9 ar 12 9 10 1 @MOLECULE FDBF04315_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8190 -1.3210 0.9910 O.co2 1 UNK -0.2405 2 C 0.2370 -2.1670 0.9150 C.2 1 UNK 0.3883 3 O1 0.5020 -3.1080 1.6400 O.co2 1 UNK -0.2405 4 C1 1.0690 -1.7700 -0.2320 C.ar 1 UNK 0.0856 5 C2 2.2160 -0.7980 0.0590 C.ar 1 UNK -0.0364 6 C3 3.1700 -0.6160 -1.1270 C.ar 1 UNK 0.0066 7 C4 2.8840 -1.1700 -2.3260 C.ar 1 UNK 0.0584 8 N 1.7470 -1.9380 -2.4920 N.ar 1 UNK -0.2538 9 C5 0.8700 -2.2700 -1.4730 C.ar 1 UNK 0.0647 10 C6 -0.2490 -3.1930 -1.8730 C.3 1 UNK 0.0523 11 C7 3.7550 -1.0220 -3.5400 C.3 1 UNK 0.0521 12 H 1.8190 0.1810 0.3650 H 1 UNK 0.0633 @BOND 1 1 2 ar 2 2 4 1 3 2 3 ar 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 5 12 1 8 6 7 ar 9 7 11 1 10 7 8 ar 11 8 9 ar 12 9 10 1 @MOLECULE FDBF04316_H_1 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4150 0.0470 0.2320 O.3 1 UNK -0.4527 2 C 3.3010 -0.6670 -0.0830 C.2 1 UNK 0.3406 3 O1 3.1810 -1.4800 -0.9850 O.2 1 UNK -0.2449 4 C1 2.2370 -0.2810 0.8720 C.2 1 UNK 0.0730 5 C2 1.0130 -0.8430 0.7850 C.2 1 UNK -0.0462 6 C3 5.5570 -0.1990 -0.5960 C.3 1 UNK 0.1366 7 C4 6.6900 0.6930 -0.0930 C.3 1 UNK 0.0437 8 C5 5.1960 0.1530 -2.0380 C.3 1 UNK 0.0437 9 C6 5.9390 -1.6730 -0.4740 C.3 1 UNK 0.0437 10 H 0.1660 -0.6240 1.4530 H 1 UNK 0.0626 @BOND 1 1 6 1 2 1 2 1 3 2 3 2 4 2 4 1 5 4 5 2 6 5 10 1 7 6 8 1 8 6 9 1 9 6 7 1 @MOLECULE FDBF04317_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2830 1.6320 0.3840 O.3 1 UNK -0.4565 2 C -0.0710 3.0100 0.3910 C.3 1 UNK 0.2542 3 Cl -1.4360 -3.1560 -0.0540 Cl 1 UNK -0.0618 4 C1 -1.5630 -1.4400 -0.0020 C.ar 1 UNK 0.1363 5 N -2.8240 -0.9870 -0.1590 N.ar 1 UNK -0.2197 6 C2 -2.9550 0.3530 -0.1220 C.ar 1 UNK 0.1436 7 N1 -1.9720 1.2580 0.0510 N.ar 1 UNK -0.1972 8 C3 -0.7380 0.7350 0.2020 C.ar 1 UNK 0.2202 9 C4 -0.4690 -0.6190 0.1840 C.ar 1 UNK 0.0369 10 C5 -4.3340 0.8920 -0.2930 C.3 1 UNK 0.0738 11 H 0.5520 -1.0080 0.3110 H 1 UNK 0.0701 @BOND 1 1 8 1 2 1 2 1 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 10 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 11 1 @MOLECULE FDBF04318_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8320 -1.1140 0.3450 N.pl3 1 UNK -0.2618 2 Cl -1.4360 -3.1560 -0.0540 Cl 1 UNK -0.0599 3 C -1.5630 -1.4400 -0.0020 C.ar 1 UNK 0.1556 4 N1 -2.8240 -0.9870 -0.1590 N.ar 1 UNK -0.2180 5 C1 -2.9550 0.3530 -0.1220 C.ar 1 UNK 0.1406 6 N2 -1.9720 1.2580 0.0510 N.ar 1 UNK -0.2277 7 C2 -0.7380 0.7350 0.2020 C.ar 1 UNK 0.1184 8 C3 -0.4690 -0.6190 0.1840 C.ar 1 UNK 0.1090 9 C4 -4.3340 0.8920 -0.2930 C.3 1 UNK 0.0737 10 H 1.7830 -0.6410 0.0610 H 1 UNK 0.1701 @BOND 1 1 10 1 2 1 8 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 9 1 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF04318_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8320 -1.1140 0.3450 N.pl3 1 UNK -0.1246 2 Cl -1.4360 -3.1560 -0.0540 Cl 1 UNK -0.0598 3 C -1.5630 -1.4400 -0.0020 C.ar 1 UNK 0.1571 4 N1 -2.8240 -0.9870 -0.1590 N.ar 1 UNK -0.2179 5 C1 -2.9550 0.3530 -0.1220 C.ar 1 UNK 0.1399 6 N2 -1.9720 1.2580 0.0510 N.ar 1 UNK -0.2376 7 C2 -0.7380 0.7350 0.2020 C.ar 1 UNK 0.0571 8 C3 -0.4690 -0.6190 0.1840 C.ar 1 UNK 0.1271 9 C4 -4.3340 0.8920 -0.2930 C.3 1 UNK 0.0737 10 H 0.0810 1.4550 0.3480 H 1 UNK 0.0851 @BOND 1 1 8 1 2 2 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 9 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 @MOLECULE FDBF04319_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.4360 -3.1560 -0.0540 Cl 1 UNK -0.0613 2 C -1.5630 -1.4400 -0.0020 C.ar 1 UNK 0.1405 3 N -2.8240 -0.9870 -0.1590 N.ar 1 UNK -0.2193 4 C1 -2.9550 0.3530 -0.1220 C.ar 1 UNK 0.1398 5 N1 -1.9720 1.2580 0.0510 N.ar 1 UNK -0.2389 6 C2 -0.7380 0.7350 0.2020 C.ar 1 UNK 0.0404 7 C3 -0.4690 -0.6190 0.1840 C.ar 1 UNK 0.0414 8 C4 -4.3340 0.8920 -0.2930 C.3 1 UNK 0.0737 9 H 0.0810 1.4550 0.3480 H 1 UNK 0.0837 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 9 1 @MOLECULE FDBF04319_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.4360 -3.1560 -0.0540 Cl 1 UNK -0.0619 2 C -1.5630 -1.4400 -0.0020 C.ar 1 UNK 0.1334 3 N -2.8240 -0.9870 -0.1590 N.ar 1 UNK -0.2199 4 C1 -2.9550 0.3530 -0.1220 C.ar 1 UNK 0.1405 5 N1 -1.9720 1.2580 0.0510 N.ar 1 UNK -0.2297 6 C2 -0.7380 0.7350 0.2020 C.ar 1 UNK 0.0942 7 C3 -0.4690 -0.6190 0.1840 C.ar 1 UNK 0.0028 8 C4 -4.3340 0.8920 -0.2930 C.3 1 UNK 0.0737 9 H 0.5520 -1.0080 0.3110 H 1 UNK 0.0670 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 9 1 @MOLECULE FDBF04320_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8340 -1.3570 0.0180 N.ar 1 UNK -0.1564 2 N1 0.5160 -1.1940 -0.0060 N.ar 1 UNK -0.1470 3 C 1.0270 0.0560 0.0040 C.ar 1 UNK 0.1222 4 C1 0.2390 1.1890 0.0400 C.ar 1 UNK 0.0235 5 C2 -1.1340 1.0220 0.0640 C.ar 1 UNK 0.0140 6 C3 -1.6290 -0.2670 0.0530 C.ar 1 UNK 0.0583 7 H -2.7210 -0.3990 0.0730 H 1 UNK 0.0854 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 @MOLECULE FDBF04322_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8890 -0.2070 0.0840 C.ar 1 UNK 0.0568 2 C1 1.6720 0.9480 0.1780 C.ar 1 UNK 0.0108 3 C2 3.0490 0.8820 -0.0330 C.ar 1 UNK -0.0206 4 C3 3.6500 -0.3390 -0.3400 C.ar 1 UNK -0.0042 5 C4 2.8730 -1.4940 -0.4340 C.ar 1 UNK 0.0010 6 C5 1.4960 -1.4280 -0.2230 C.ar 1 UNK 0.0150 7 C6 3.8790 2.1170 0.0680 C.3 1 UNK 0.0311 8 O -2.6920 -0.7030 0.5200 O.3 1 UNK -0.4405 9 C7 -2.6490 0.7310 0.5330 C.3 1 UNK 0.1697 10 C8 -1.1840 1.0610 0.7280 C.3 1 UNK 0.1407 11 N -0.5180 -0.1400 0.3000 N.am 1 UNK -0.2217 12 C9 -1.4330 -1.1880 0.2450 C.2 1 UNK 0.4084 13 O1 -1.2430 -2.3760 0.0260 O.2 1 UNK -0.2258 14 H -3.0550 1.1070 -0.4180 H 1 UNK 0.0796 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 8 12 1 10 8 9 1 11 9 14 1 12 9 10 1 13 10 11 1 14 11 12 am 15 12 13 2 @MOLECULE FDBF04323_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1390 -0.8890 -0.8240 C.3 1 UNK 0.1828 2 O -2.6200 0.9320 -0.2800 O.3 1 UNK -0.4328 3 C1 -2.5120 -0.2760 -1.0600 C.3 1 UNK 0.2212 4 C2 -3.6460 -1.1510 -0.5680 C.3 1 UNK 0.1648 5 N -3.9540 -0.5780 0.7000 N.am 1 UNK -0.1648 6 C3 -3.3940 0.6740 0.8240 C.2 1 UNK 0.4213 7 O1 -3.5490 1.4600 1.7480 O.2 1 UNK -0.2246 8 O2 -0.1530 -0.0030 -1.3260 O.3 1 UNK -0.3785 9 H 0.8250 -0.0100 -0.8230 H 1 UNK 0.2106 @BOND 1 1 8 1 2 1 3 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 am 8 6 7 2 9 8 9 1 @MOLECULE FDBF04323_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6920 -0.7030 0.5200 O.3 1 UNK -0.4339 2 C -2.6490 0.7310 0.5330 C.3 1 UNK 0.2227 3 C1 -1.1840 1.0610 0.7280 C.3 1 UNK 0.1390 4 N -0.5180 -0.1400 0.3000 N.am 1 UNK -0.2669 5 C2 -1.4330 -1.1880 0.2450 C.2 1 UNK 0.4018 6 O1 -1.2430 -2.3760 0.0260 O.2 1 UNK -0.2264 7 O2 -4.5760 0.8830 -0.8710 O.3 1 UNK -0.2163 8 C3 -3.2110 1.2520 -0.7830 C.3 1 UNK 0.2272 9 H 0.5690 -0.1910 0.1340 H 1 UNK 0.1529 @BOND 1 1 5 1 2 1 2 1 3 2 8 1 4 2 3 1 5 3 4 1 6 4 9 1 7 4 5 am 8 5 6 2 9 7 8 1 @MOLECULE FDBF04325_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.1750 0.2160 0.2290 N.ar 1 UNK -0.3140 2 C -4.0880 -0.6100 -0.3390 C.ar 1 UNK 0.1208 3 N1 -5.1680 -0.7060 0.4050 N.ar 1 UNK -0.2293 4 C1 -4.9190 0.0980 1.4890 C.ar 1 UNK 0.1188 5 C2 -3.6780 0.6830 1.3980 C.ar 1 UNK 0.0977 6 C3 -3.8580 -1.2940 -1.6280 C.3 1 UNK 0.0718 7 C4 -0.7740 -0.4210 0.1660 C.3 1 UNK -0.0018 8 C5 -1.8610 0.5580 -0.3150 C.3 1 UNK 0.1027 9 H 0.2380 -0.2200 -0.2160 H 1 UNK 0.0332 @BOND 1 1 2 ar 2 1 8 1 3 1 5 ar 4 2 6 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 7 8 1 9 7 9 1 @MOLECULE FDBF04326_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.1750 0.2160 0.2290 N.ar 1 UNK -0.3137 2 C -4.0880 -0.6100 -0.3390 C.ar 1 UNK 0.1208 3 N1 -5.1680 -0.7060 0.4050 N.ar 1 UNK -0.2293 4 C1 -4.9190 0.0980 1.4890 C.ar 1 UNK 0.1188 5 C2 -3.6780 0.6830 1.3980 C.ar 1 UNK 0.0977 6 C3 -3.8580 -1.2940 -1.6280 C.3 1 UNK 0.0718 7 C4 -0.7740 -0.4210 0.1660 C.3 1 UNK 0.0200 8 C5 0.6800 -0.1320 -0.3830 C.3 1 UNK -0.0244 9 C6 -1.8610 0.5580 -0.3150 C.3 1 UNK 0.1069 10 H 1.0480 0.8720 -0.1260 H 1 UNK 0.0313 @BOND 1 1 2 ar 2 1 9 1 3 1 5 ar 4 2 6 1 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 7 8 1 9 7 9 1 10 8 10 1 @MOLECULE FDBF04329_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3080 1.9440 -0.9220 C.ar 1 UNK -0.0447 2 C1 -1.6840 1.7700 -0.9670 C.ar 1 UNK 0.0013 3 C2 -2.5210 2.8190 -0.5870 C.ar 1 UNK 0.1130 4 C3 -1.9740 4.0300 -0.1640 C.ar 1 UNK 0.1450 5 C4 -0.5890 4.1930 -0.1230 C.ar 1 UNK 0.0365 6 C5 0.2480 3.1450 -0.5040 C.ar 1 UNK -0.0052 7 O -4.3240 1.3330 -0.4250 O.co2 1 UNK -0.2404 8 C6 -3.9640 2.6280 -0.6370 C.2 1 UNK 0.3907 9 O1 -4.7950 3.5170 -0.8460 O.co2 1 UNK -0.2404 10 O2 -2.7760 5.0670 0.2100 O.3 1 UNK -0.4712 11 C7 -3.1440 5.1360 1.5860 C.3 1 UNK 0.2525 12 H 0.3530 1.1170 -1.2220 H 1 UNK 0.0630 @BOND 1 1 12 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 4 10 1 9 5 6 ar 10 7 8 ar 11 8 9 ar 12 10 11 1 @MOLECULE FDBF04330_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5970 0.8120 -1.3330 C.3 1 UNK 0.0002 2 C1 -0.3080 1.9440 -0.9220 C.ar 1 UNK -0.0262 3 C2 -1.6840 1.7700 -0.9670 C.ar 1 UNK 0.0020 4 C3 -2.5210 2.8190 -0.5870 C.ar 1 UNK 0.0795 5 C4 -1.9740 4.0300 -0.1640 C.ar 1 UNK 0.0066 6 C5 -0.5890 4.1930 -0.1230 C.ar 1 UNK -0.0001 7 C6 0.2480 3.1450 -0.5040 C.ar 1 UNK -0.0046 8 O -4.3240 1.3330 -0.4250 O.co2 1 UNK -0.2406 9 C7 -3.9640 2.6280 -0.6370 C.2 1 UNK 0.3877 10 O1 -4.7950 3.5170 -0.8460 O.co2 1 UNK -0.2406 11 H 0.8540 0.1640 -0.4820 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04330_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5970 0.8120 -1.3330 C.3 1 UNK 0.0310 2 C1 -0.3080 1.9440 -0.9220 C.ar 1 UNK -0.0217 3 C2 -1.6840 1.7700 -0.9670 C.ar 1 UNK 0.0017 4 C3 -2.5210 2.8190 -0.5870 C.ar 1 UNK 0.0717 5 C4 -1.9740 4.0300 -0.1640 C.ar 1 UNK -0.0387 6 C5 -0.5890 4.1930 -0.1230 C.ar 1 UNK -0.0084 7 C6 0.2480 3.1450 -0.5040 C.ar 1 UNK -0.0049 8 O -4.3240 1.3330 -0.4250 O.co2 1 UNK -0.2406 9 C7 -3.9640 2.6280 -0.6370 C.2 1 UNK 0.3872 10 O1 -4.7950 3.5170 -0.8460 O.co2 1 UNK -0.2406 11 H -2.6210 4.8670 0.1380 H 1 UNK 0.0632 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 5 11 1 9 6 7 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04331_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3560 -2.7640 -0.4830 C.ar 1 UNK -0.0530 2 C1 -2.5140 -2.5550 0.8790 C.ar 1 UNK -0.0297 3 C2 -3.7610 -2.1730 1.3740 C.ar 1 UNK -0.0003 4 C3 -4.8360 -2.0050 0.5010 C.ar 1 UNK 0.0560 5 C4 -4.6640 -2.2190 -0.8670 C.ar 1 UNK -0.0003 6 C5 -3.4160 -2.6000 -1.3610 C.ar 1 UNK -0.0297 7 C6 -3.2580 -2.8240 -2.8300 C.3 1 UNK 0.0304 8 C7 -1.3790 -2.7270 1.8350 C.3 1 UNK 0.0304 9 O -6.3140 -1.3900 2.2280 O.2 1 UNK -0.2667 10 C8 -6.1360 -1.6050 1.0160 C.2 1 UNK 0.2841 11 N -7.1750 -1.4510 0.1030 N.am 1 UNK -0.0837 12 H -1.3730 -3.0670 -0.8730 H 1 UNK 0.0624 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 4 10 1 9 5 6 ar 10 6 7 1 11 9 10 2 12 10 11 am @MOLECULE FDBF04333_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3560 -2.7640 -0.4830 C.ar 1 UNK -0.0286 2 C1 -2.5140 -2.5550 0.8790 C.ar 1 UNK -0.0267 3 C2 -3.7610 -2.1730 1.3740 C.ar 1 UNK -0.0129 4 C3 -4.8360 -2.0050 0.5010 C.ar 1 UNK -0.0457 5 C4 -4.6640 -2.2190 -0.8670 C.ar 1 UNK -0.0129 6 C5 -3.4160 -2.6000 -1.3610 C.ar 1 UNK -0.0267 7 C6 -3.2580 -2.8240 -2.8300 C.3 1 UNK 0.0307 8 C7 -1.3790 -2.7270 1.8350 C.3 1 UNK 0.0307 9 N 0.9120 -2.4210 -2.3290 N.3 1 UNK -0.1310 10 C8 -0.1240 -1.9750 -1.3970 C.3 1 UNK 0.1140 11 C9 -1.0050 -3.1800 -1.0190 C.3 1 UNK 0.0462 12 H -5.8190 -1.7030 0.8900 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 4 12 1 9 5 6 ar 10 6 7 1 11 9 10 1 12 10 11 1 @MOLECULE FDBF04333_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3560 -2.7640 -0.4830 C.ar 1 UNK -0.0289 2 C1 -2.5140 -2.5550 0.8790 C.ar 1 UNK -0.0261 3 C2 -3.7610 -2.1730 1.3740 C.ar 1 UNK -0.0046 4 C3 -4.8360 -2.0050 0.5010 C.ar 1 UNK -0.0007 5 C4 -4.6640 -2.2190 -0.8670 C.ar 1 UNK -0.0046 6 C5 -3.4160 -2.6000 -1.3610 C.ar 1 UNK -0.0261 7 C6 -3.2580 -2.8240 -2.8300 C.3 1 UNK 0.0307 8 C7 -1.3790 -2.7270 1.8350 C.3 1 UNK 0.0307 9 N 0.9120 -2.4210 -2.3290 N.3 1 UNK -0.1371 10 C8 -0.1240 -1.9750 -1.3970 C.3 1 UNK 0.0744 11 C9 -1.0050 -3.1800 -1.0190 C.3 1 UNK 0.0404 12 H 0.4110 -1.5690 -0.5250 H 1 UNK 0.0519 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 1 10 9 10 1 11 10 11 1 12 10 12 1 @MOLECULE FDBF04335_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5970 0.8120 -1.3330 C.3 1 UNK 0.0002 2 C1 -0.3080 1.9440 -0.9220 C.ar 1 UNK -0.0260 3 C2 -1.6840 1.7700 -0.9670 C.ar 1 UNK 0.0051 4 C3 -2.5210 2.8190 -0.5870 C.ar 1 UNK 0.1133 5 C4 -1.9740 4.0300 -0.1640 C.ar 1 UNK 0.1450 6 C5 -0.5890 4.1930 -0.1230 C.ar 1 UNK 0.0368 7 C6 0.2480 3.1450 -0.5040 C.ar 1 UNK -0.0015 8 O -4.3240 1.3330 -0.4250 O.co2 1 UNK -0.2404 9 C7 -3.9640 2.6280 -0.6370 C.2 1 UNK 0.3907 10 O1 -4.7950 3.5170 -0.8460 O.co2 1 UNK -0.2404 11 O2 -2.7760 5.0670 0.2100 O.3 1 UNK -0.4712 12 C8 -3.1440 5.1360 1.5860 C.3 1 UNK 0.2525 13 H 0.8540 0.1640 -0.4820 H 1 UNK 0.0361 @BOND 1 1 2 1 2 1 13 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 5 11 1 10 6 7 ar 11 8 9 ar 12 9 10 ar 13 11 12 1 @MOLECULE FDBF04336_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0410 0.4250 0.3450 N.ar 1 UNK -0.2358 2 C 3.0000 -0.0150 1.0780 C.ar 1 UNK 0.1582 3 N1 3.2850 -0.9700 1.9000 N.ar 1 UNK -0.2266 4 C1 4.6260 -1.1760 1.6930 C.ar 1 UNK 0.1109 5 C2 5.1170 -0.3230 0.7330 C.ar 1 UNK 0.0572 6 C3 1.6310 0.6070 0.8980 C.3 1 UNK 0.1537 7 C4 0.7910 0.5630 2.1700 C.3 1 UNK 0.0317 8 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2633 9 C5 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.3205 10 N2 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.1918 11 H 6.1250 -0.1980 0.3110 H 1 UNK 0.0852 @BOND 1 1 5 ar 2 1 2 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 11 1 8 6 10 1 9 6 7 1 10 8 9 2 11 9 10 am @MOLECULE FDBF04336_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0410 0.4250 0.3450 N.ar 1 UNK -0.2259 2 C 3.0000 -0.0150 1.0780 C.ar 1 UNK 0.1570 3 N1 3.2850 -0.9700 1.9000 N.ar 1 UNK -0.2259 4 C1 4.6260 -1.1760 1.6930 C.ar 1 UNK 0.1209 5 C2 5.1170 -0.3230 0.7330 C.ar 1 UNK 0.1209 6 C3 1.6310 0.6070 0.8980 C.3 1 UNK 0.1308 7 C4 0.7910 0.5630 2.1700 C.3 1 UNK 0.0296 8 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2652 9 C5 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2998 10 N2 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2922 11 H 0.6810 0.6010 -1.0550 H 1 UNK 0.1502 @BOND 1 1 5 ar 2 1 2 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 10 1 8 6 7 1 9 8 9 2 10 9 10 am 11 10 11 1 @MOLECULE FDBF04336_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0410 0.4250 0.3450 N.ar 1 UNK -0.2258 2 C 3.0000 -0.0150 1.0780 C.ar 1 UNK 0.1589 3 N1 3.2850 -0.9700 1.9000 N.ar 1 UNK -0.2258 4 C1 4.6260 -1.1760 1.6930 C.ar 1 UNK 0.1209 5 C2 5.1170 -0.3230 0.7330 C.ar 1 UNK 0.1209 6 C3 1.6310 0.6070 0.8980 C.3 1 UNK 0.1530 7 C4 0.7910 0.5630 2.1700 C.3 1 UNK 0.0317 8 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2777 9 C5 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2198 10 N2 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2028 11 H 0.0860 -1.8150 -1.0540 H 1 UNK 0.1269 @BOND 1 1 5 ar 2 1 2 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 10 1 8 6 7 1 9 8 9 2 10 9 11 1 11 9 10 am @MOLECULE FDBF04336_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0410 0.4250 0.3450 N.ar 1 UNK -0.2358 2 C 3.0000 -0.0150 1.0780 C.ar 1 UNK 0.1564 3 N1 3.2850 -0.9700 1.9000 N.ar 1 UNK -0.2266 4 C1 4.6260 -1.1760 1.6930 C.ar 1 UNK 0.1109 5 C2 5.1170 -0.3230 0.7330 C.ar 1 UNK 0.0572 6 C3 1.6310 0.6070 0.8980 C.3 1 UNK 0.1342 7 C4 0.7910 0.5630 2.1700 C.3 1 UNK 0.0298 8 C5 0.5970 0.8120 -1.3330 C.3 1 UNK 0.1157 9 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2649 10 C6 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.3033 11 N2 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2653 12 H 6.1250 -0.1980 0.3110 H 1 UNK 0.0852 @BOND 1 1 5 ar 2 1 2 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 12 1 8 6 11 1 9 6 7 1 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF04336_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0410 0.4250 0.3450 N.ar 1 UNK -0.2259 2 C 3.0000 -0.0150 1.0780 C.ar 1 UNK 0.1572 3 N1 3.2850 -0.9700 1.9000 N.ar 1 UNK -0.2259 4 C1 4.6260 -1.1760 1.6930 C.ar 1 UNK 0.1209 5 C2 5.1170 -0.3230 0.7330 C.ar 1 UNK 0.1209 6 C3 1.6310 0.6070 0.8980 C.3 1 UNK 0.1339 7 C4 0.7910 0.5630 2.1700 C.3 1 UNK 0.0298 8 C5 0.5970 0.8120 -1.3330 C.3 1 UNK 0.0682 9 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2649 10 C6 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.3030 11 N2 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2711 12 H -0.0640 1.6390 -1.0330 H 1 UNK 0.0539 @BOND 1 1 5 ar 2 1 2 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 11 1 8 6 7 1 9 8 12 1 10 8 11 1 11 9 10 2 12 10 11 am @MOLECULE FDBF04336_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0410 0.4250 0.3450 N.ar 1 UNK -0.2259 2 C 3.0000 -0.0150 1.0780 C.ar 1 UNK 0.1572 3 N1 3.2850 -0.9700 1.9000 N.ar 1 UNK -0.2259 4 C1 4.6260 -1.1760 1.6930 C.ar 1 UNK 0.1209 5 C2 5.1170 -0.3230 0.7330 C.ar 1 UNK 0.1209 6 C3 1.6310 0.6070 0.8980 C.3 1 UNK 0.1336 7 C4 0.7910 0.5630 2.1700 C.3 1 UNK 0.0298 8 C5 0.5970 0.8120 -1.3330 C.3 1 UNK 0.1149 9 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2793 10 C6 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2040 11 N2 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2756 12 H 0.0860 -1.8150 -1.0540 H 1 UNK 0.1254 @BOND 1 1 5 ar 2 1 2 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 6 11 1 8 6 7 1 9 8 11 1 10 9 10 2 11 10 12 1 12 10 11 am @MOLECULE FDBF04337_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3700 0.2130 -1.4850 C.3 1 UNK -0.0029 2 C1 -0.3660 1.0280 -0.6570 C.3 1 UNK 0.1107 3 N 1.9540 -2.5590 0.2570 N.3 1 UNK -0.1210 4 C2 2.4860 -1.2130 0.4760 C.3 1 UNK 0.1956 5 O 2.1210 -0.0280 -1.6080 O.2 1 UNK -0.2717 6 C3 1.7230 -0.2950 -0.4760 C.2 1 UNK 0.2608 7 N1 0.5350 0.1670 0.0720 N.am 1 UNK -0.2045 8 H -2.0580 -0.4080 -0.8910 H 1 UNK 0.0330 @BOND 1 1 8 1 2 1 2 1 3 2 7 1 4 3 4 1 5 4 6 1 6 5 6 2 7 6 7 am @MOLECULE FDBF04337_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3700 0.2130 -1.4850 C.3 1 UNK 0.0188 2 C1 -0.3660 1.0280 -0.6570 C.3 1 UNK 0.0737 3 N 1.9540 -2.5590 0.2570 N.3 1 UNK -0.1210 4 C2 2.4860 -1.2130 0.4760 C.3 1 UNK 0.1955 5 O 2.1210 -0.0280 -1.6080 O.2 1 UNK -0.2717 6 C3 1.7230 -0.2950 -0.4760 C.2 1 UNK 0.2605 7 N1 0.5350 0.1670 0.0720 N.am 1 UNK -0.2102 8 H -0.8660 1.7590 -0.0040 H 1 UNK 0.0544 @BOND 1 1 2 1 2 2 8 1 3 2 7 1 4 3 4 1 5 4 6 1 6 5 6 2 7 6 7 am @MOLECULE FDBF04337_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3700 0.2130 -1.4850 C.3 1 UNK 0.0252 2 C1 -0.3660 1.0280 -0.6570 C.3 1 UNK 0.1152 3 N 1.9540 -2.5590 0.2570 N.3 1 UNK -0.1277 4 C2 2.4860 -1.2130 0.4760 C.3 1 UNK 0.1480 5 O 2.1210 -0.0280 -1.6080 O.2 1 UNK -0.2721 6 C3 1.7230 -0.2950 -0.4760 C.2 1 UNK 0.2548 7 N1 0.5350 0.1670 0.0720 N.am 1 UNK -0.2045 8 H 3.5670 -1.2160 0.2740 H 1 UNK 0.0611 @BOND 1 1 2 1 2 2 7 1 3 3 4 1 4 4 6 1 5 4 8 1 6 5 6 2 7 6 7 am @MOLECULE FDBF04337_H_4 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.8490 1.8990 -0.1770 N.3 1 UNK -0.2364 2 C 13.3320 1.3310 0.5530 C.3 1 UNK 0.1152 3 O 11.0070 1.9110 1.8920 O.2 1 UNK -0.2718 4 C1 11.0940 2.2110 0.7130 C.2 1 UNK 0.2588 5 N1 12.1840 1.9840 -0.0450 N.am 1 UNK -0.2042 6 C2 9.9340 2.8710 0.0250 C.3 1 UNK 0.1712 7 C3 14.3660 1.0230 -0.5450 C.3 1 UNK 0.0252 8 H 7.9160 2.4500 -0.3690 H 1 UNK 0.1419 @BOND 1 1 8 1 2 1 6 1 3 2 7 1 4 2 5 1 5 3 4 2 6 4 5 am 7 4 6 1 @MOLECULE FDBF04338_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0410 0.4250 0.3450 N.ar 1 UNK -0.2275 2 C 3.0000 -0.0150 1.0780 C.ar 1 UNK 0.1569 3 N1 3.2850 -0.9700 1.9000 N.ar 1 UNK -0.2260 4 C1 4.6260 -1.1760 1.6930 C.ar 1 UNK 0.1194 5 C2 5.1170 -0.3230 0.7330 C.ar 1 UNK 0.1018 6 C3 1.6310 0.6070 0.8980 C.3 1 UNK 0.1308 7 C4 0.7910 0.5630 2.1700 C.3 1 UNK 0.0296 8 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2652 9 C5 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2998 10 N2 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2922 11 C6 6.4360 -0.1600 0.1810 C.ar 1 UNK 0.0192 12 C7 6.5960 0.2770 -1.1360 C.ar 1 UNK 0.0015 13 C8 7.8740 0.4350 -1.6710 C.ar 1 UNK 0.0000 14 C9 8.9960 0.1570 -0.8910 C.ar 1 UNK 0.0000 15 C10 8.8400 -0.2780 0.4250 C.ar 1 UNK 0.0000 16 C11 7.5620 -0.4360 0.9600 C.ar 1 UNK 0.0015 17 H 0.6810 0.6010 -1.0550 H 1 UNK 0.1502 @BOND 1 1 5 ar 2 1 2 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 11 1 8 6 10 1 9 6 7 1 10 8 9 2 11 9 10 am 12 10 17 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF04338_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0410 0.4250 0.3450 N.ar 1 UNK -0.2274 2 C 3.0000 -0.0150 1.0780 C.ar 1 UNK 0.1589 3 N1 3.2850 -0.9700 1.9000 N.ar 1 UNK -0.2259 4 C1 4.6260 -1.1760 1.6930 C.ar 1 UNK 0.1194 5 C2 5.1170 -0.3230 0.7330 C.ar 1 UNK 0.1018 6 C3 1.6310 0.6070 0.8980 C.3 1 UNK 0.1530 7 C4 0.7910 0.5630 2.1700 C.3 1 UNK 0.0317 8 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2777 9 C5 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2198 10 N2 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2028 11 C6 6.4360 -0.1600 0.1810 C.ar 1 UNK 0.0192 12 C7 6.5960 0.2770 -1.1360 C.ar 1 UNK 0.0015 13 C8 7.8740 0.4350 -1.6710 C.ar 1 UNK 0.0000 14 C9 8.9960 0.1570 -0.8910 C.ar 1 UNK 0.0000 15 C10 8.8400 -0.2780 0.4250 C.ar 1 UNK 0.0000 16 C11 7.5620 -0.4360 0.9600 C.ar 1 UNK 0.0015 17 H 0.0860 -1.8150 -1.0540 H 1 UNK 0.1269 @BOND 1 1 5 ar 2 1 2 ar 3 2 6 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 11 1 8 6 10 1 9 6 7 1 10 8 9 2 11 9 17 1 12 9 10 am 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF04341_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6070 0.6380 0.4720 C.3 1 UNK 0.0737 2 C1 4.1150 0.4100 0.5110 C.3 1 UNK 0.0188 3 C2 -0.5320 -2.8400 -0.2850 C.3 1 UNK 0.0304 4 N 1.7200 -3.7670 -0.8010 N.3 1 UNK -0.1231 5 C3 0.9120 -2.5510 -0.7210 C.3 1 UNK 0.1693 6 O 1.7070 -1.9150 1.4820 O.2 1 UNK -0.2718 7 C4 1.5730 -1.6230 0.2950 C.2 1 UNK 0.2585 8 N1 1.9740 -0.4240 -0.2770 N.am 1 UNK -0.2103 9 H 2.3740 1.6240 0.0430 H 1 UNK 0.0544 @BOND 1 1 8 1 2 1 9 1 3 1 2 1 4 3 5 1 5 4 5 1 6 5 7 1 7 6 7 2 8 7 8 am @MOLECULE FDBF04341_H_2 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6070 0.6380 0.4720 C.3 1 UNK 0.1152 2 C1 4.1150 0.4100 0.5110 C.3 1 UNK 0.0252 3 C2 -0.5320 -2.8400 -0.2850 C.3 1 UNK 0.0021 4 N 1.7200 -3.7670 -0.8010 N.3 1 UNK -0.1234 5 C3 0.9120 -2.5510 -0.7210 C.3 1 UNK 0.1651 6 O 1.7070 -1.9150 1.4820 O.2 1 UNK -0.2718 7 C4 1.5730 -1.6230 0.2950 C.2 1 UNK 0.2585 8 N1 1.9740 -0.4240 -0.2770 N.am 1 UNK -0.2042 9 H -1.1610 -1.9390 -0.2320 H 1 UNK 0.0332 @BOND 1 1 8 1 2 1 2 1 3 3 5 1 4 3 9 1 5 4 5 1 6 5 7 1 7 6 7 2 8 7 8 am @MOLECULE FDBF04341_H_3 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2810 2.0150 -0.1270 C.3 1 UNK -0.0046 2 C1 2.6070 0.6380 0.4720 C.3 1 UNK 0.0912 3 C2 4.1150 0.4100 0.5110 C.3 1 UNK 0.0231 4 C3 -0.5320 -2.8400 -0.2850 C.3 1 UNK 0.0304 5 N 1.7200 -3.7670 -0.8010 N.3 1 UNK -0.1231 6 C4 0.9120 -2.5510 -0.7210 C.3 1 UNK 0.1693 7 O 1.7070 -1.9150 1.4820 O.2 1 UNK -0.2718 8 C5 1.5730 -1.6230 0.2950 C.2 1 UNK 0.2587 9 N1 1.9740 -0.4240 -0.2770 N.am 1 UNK -0.2063 10 H 1.2010 2.2180 -0.1750 H 1 UNK 0.0330 @BOND 1 1 10 1 2 1 2 1 3 2 9 1 4 2 3 1 5 4 6 1 6 5 6 1 7 6 8 1 8 7 8 2 9 8 9 am @MOLECULE FDBF04341_H_4 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2810 2.0150 -0.1270 C.3 1 UNK 0.0234 2 C1 2.6070 0.6380 0.4720 C.3 1 UNK 0.0955 3 C2 4.1150 0.4100 0.5110 C.3 1 UNK 0.0234 4 C3 -0.5320 -2.8400 -0.2850 C.3 1 UNK 0.0021 5 N 1.7200 -3.7670 -0.8010 N.3 1 UNK -0.1234 6 C4 0.9120 -2.5510 -0.7210 C.3 1 UNK 0.1651 7 O 1.7070 -1.9150 1.4820 O.2 1 UNK -0.2718 8 C5 1.5730 -1.6230 0.2950 C.2 1 UNK 0.2584 9 N1 1.9740 -0.4240 -0.2770 N.am 1 UNK -0.2060 10 H -1.1610 -1.9390 -0.2320 H 1 UNK 0.0332 @BOND 1 1 2 1 2 2 9 1 3 2 3 1 4 4 6 1 5 4 10 1 6 5 6 1 7 6 8 1 8 7 8 2 9 8 9 am @MOLECULE FDBF04341_H_5 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6310 0.6070 0.8980 C.3 1 UNK 0.0895 2 C1 0.7910 0.5630 2.1700 C.3 1 UNK 0.0230 3 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2735 4 C2 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2399 5 N 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.3032 6 N1 0.9120 -2.4210 -2.3290 N.3 1 UNK -0.1231 7 C3 -0.1240 -1.9750 -1.3970 C.3 1 UNK 0.1676 8 C4 -1.0050 -3.1800 -1.0190 C.3 1 UNK 0.0304 9 H 0.6810 0.6010 -1.0550 H 1 UNK 0.1495 @BOND 1 1 5 1 2 1 2 1 3 3 4 2 4 4 7 1 5 4 5 am 6 5 9 1 7 6 7 1 8 7 8 1 @MOLECULE FDBF04341_H_6 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6310 0.6070 0.8980 C.3 1 UNK 0.0534 2 C1 0.7910 0.5630 2.1700 C.3 1 UNK 0.0168 3 C2 0.5970 0.8120 -1.3330 C.3 1 UNK 0.1145 4 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2733 5 C3 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2428 6 N 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2819 7 N1 0.9120 -2.4210 -2.3290 N.3 1 UNK -0.1231 8 C4 -0.1240 -1.9750 -1.3970 C.3 1 UNK 0.1679 9 C5 -1.0050 -3.1800 -1.0190 C.3 1 UNK 0.0304 10 H 2.6260 0.1550 1.0290 H 1 UNK 0.0525 @BOND 1 1 6 1 2 1 10 1 3 1 2 1 4 3 6 1 5 4 5 2 6 5 8 1 7 5 6 am 8 7 8 1 9 8 9 1 @MOLECULE FDBF04341_H_7 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6310 0.6070 0.8980 C.3 1 UNK 0.0932 2 C1 0.7910 0.5630 2.1700 C.3 1 UNK 0.0232 3 C2 0.5970 0.8120 -1.3330 C.3 1 UNK 0.0675 4 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2733 5 C3 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2428 6 N 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2824 7 N1 0.9120 -2.4210 -2.3290 N.3 1 UNK -0.1231 8 C4 -0.1240 -1.9750 -1.3970 C.3 1 UNK 0.1679 9 C5 -1.0050 -3.1800 -1.0190 C.3 1 UNK 0.0304 10 H -0.0640 1.6390 -1.0330 H 1 UNK 0.0539 @BOND 1 1 6 1 2 1 2 1 3 3 10 1 4 3 6 1 5 4 5 2 6 5 8 1 7 5 6 am 8 7 8 1 9 8 9 1 @MOLECULE FDBF04341_H_8 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6310 0.6070 0.8980 C.3 1 UNK 0.0936 2 C1 0.7910 0.5630 2.1700 C.3 1 UNK 0.0233 3 C2 0.5970 0.8120 -1.3330 C.3 1 UNK 0.1149 4 O 0.9030 -2.1500 0.7660 O.2 1 UNK -0.2733 5 C3 0.6210 -1.4100 -0.1820 C.2 1 UNK 0.2428 6 N 0.9380 -0.0480 -0.2040 N.am 1 UNK -0.2766 7 N1 0.9120 -2.4210 -2.3290 N.3 1 UNK -0.1235 8 C4 -0.1240 -1.9750 -1.3970 C.3 1 UNK 0.1636 9 C5 -1.0050 -3.1800 -1.0190 C.3 1 UNK 0.0021 10 H -1.9880 -2.8770 -0.6290 H 1 UNK 0.0332 @BOND 1 1 6 1 2 1 2 1 3 3 6 1 4 4 5 2 5 5 8 1 6 5 6 am 7 7 8 1 8 8 9 1 9 9 10 1 @MOLECULE FDBF04342_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0850 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2669 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2630 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2826 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1802 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2296 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0658 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0755 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 10 H -0.3250 1.4400 -1.4350 H 1 UNK 0.0572 @BOND 1 1 10 1 2 1 4 1 3 2 3 2 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 @MOLECULE FDBF04342_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1344 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2669 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2628 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2851 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.0996 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2406 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0650 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0755 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 10 H -2.2300 2.4610 0.7700 H 1 UNK 0.1030 @BOND 1 1 4 1 2 2 3 2 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 @MOLECULE FDBF04342_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1351 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2676 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2553 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2767 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1805 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2302 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0579 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0250 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0517 10 H -4.0820 -1.9430 -0.4860 H 1 UNK 0.0690 @BOND 1 1 4 1 2 2 3 2 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 9 1 10 8 10 1 @MOLECULE FDBF04343_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2671 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2597 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3098 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1193 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2367 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0654 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0753 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 9 C5 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0717 10 H -1.6030 1.5110 -1.4020 H 1 UNK 0.1701 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 10 1 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 8 1 @MOLECULE FDBF04344_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2675 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2559 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3042 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1769 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2301 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0616 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0477 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 9 C5 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 10 H -1.6030 1.5110 -1.4020 H 1 UNK 0.1705 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 9 1 @MOLECULE FDBF04345_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.4760 -3.4230 1.2920 S.2 1 UNK -0.0423 2 C -1.9070 -1.9780 0.6610 C.2 1 UNK 0.0561 3 N -2.4290 -1.2540 -0.4240 N.am 1 UNK -0.2371 4 C1 -3.0140 -1.9530 -1.5750 C.3 1 UNK 0.1353 5 H -1.0380 -1.5480 1.1820 H 1 UNK 0.0880 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 1 @MOLECULE FDBF04345_H_2 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5680 -2.0690 -0.3570 S.2 1 UNK -0.0403 2 C 2.2350 -0.4500 0.0080 C.2 1 UNK 0.0799 3 N 3.2910 0.3920 0.3330 N.am 1 UNK -0.1296 4 H 1.2330 0.0040 0.0060 H 1 UNK 0.0900 @BOND 1 1 2 2 2 2 4 1 3 2 3 1 @MOLECULE FDBF04345_H_3 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5630 2.5310 -0.3250 S.2 1 UNK -0.0423 2 C 1.9460 1.1110 0.3560 C.2 1 UNK 0.0561 3 N 2.5430 -0.1630 0.2700 N.am 1 UNK -0.2390 4 C1 3.8010 -0.4380 -0.4310 C.3 1 UNK 0.1121 5 C2 3.5580 -0.8370 -1.8720 C.3 1 UNK 0.0251 6 H 1.0120 1.1750 0.9330 H 1 UNK 0.0880 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF04345_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5630 2.5310 -0.3250 S.2 1 UNK -0.0423 2 C 1.9460 1.1110 0.3560 C.2 1 UNK 0.0561 3 N 2.5430 -0.1630 0.2700 N.am 1 UNK -0.2390 4 C1 1.9370 -1.3540 0.8700 C.3 1 UNK 0.1121 5 C2 2.4360 -1.5800 2.2820 C.3 1 UNK 0.0251 6 H 1.0120 1.1750 0.9330 H 1 UNK 0.0880 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 @MOLECULE FDBF04345_H_5 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5630 2.5310 -0.3250 S.2 1 UNK -0.0440 2 C 1.9460 1.1110 0.3560 C.2 1 UNK 0.0383 3 N 2.5430 -0.1630 0.2700 N.am 1 UNK -0.3086 4 C1 3.8010 -0.4380 -0.4310 C.3 1 UNK 0.0907 5 C2 3.5580 -0.8370 -1.8720 C.3 1 UNK 0.0232 6 C3 1.9370 -1.3540 0.8700 C.3 1 UNK 0.0907 7 C4 2.4360 -1.5800 2.2820 C.3 1 UNK 0.0232 8 H 1.0120 1.1750 0.9330 H 1 UNK 0.0864 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 4 1 5 3 6 1 6 4 5 1 7 6 7 1 @MOLECULE FDBF04345_H_6 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.6460 -4.1240 1.3710 S.2 1 UNK -0.0398 2 C -3.3110 -3.4300 -0.1390 C.2 1 UNK 0.0571 3 N -2.2550 -3.7960 -0.9850 N.am 1 UNK -0.3023 4 C1 -0.9920 -4.3500 -0.4980 C.3 1 UNK 0.1124 5 C2 -2.3180 -3.6740 -2.4440 C.3 1 UNK 0.1124 6 C3 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0223 7 H -3.8240 -1.3260 -0.2850 H 1 UNK 0.0380 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 5 1 5 3 4 1 6 6 7 1 @MOLECULE FDBF04345_H_7 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.6460 -4.1240 1.3710 S.2 1 UNK -0.0440 2 C -3.3110 -3.4300 -0.1390 C.2 1 UNK 0.0384 3 N -2.2550 -3.7960 -0.9850 N.am 1 UNK -0.3052 4 C1 -0.9920 -4.3500 -0.4980 C.3 1 UNK 0.1122 5 C2 -2.3180 -3.6740 -2.4440 C.3 1 UNK 0.1122 6 H -3.9720 -2.6160 -0.4710 H 1 UNK 0.0864 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 5 1 5 3 4 1 @MOLECULE FDBF04346_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0846 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2669 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2627 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2884 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1222 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2365 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0654 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0755 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 10 C6 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0719 11 H -0.3250 1.4400 -1.4350 H 1 UNK 0.0572 @BOND 1 1 11 1 2 1 4 1 3 2 3 2 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 9 1 @MOLECULE FDBF04346_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1347 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2676 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2550 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2825 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1225 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2371 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0574 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0250 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0516 10 C6 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0719 11 H -4.0820 -1.9430 -0.4860 H 1 UNK 0.0690 @BOND 1 1 4 1 2 2 3 2 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 11 8 11 1 @MOLECULE FDBF04346_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1347 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2669 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2630 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2823 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1178 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2368 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0654 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0755 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 10 C6 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0380 11 H -2.7480 3.6320 0.5420 H 1 UNK 0.0393 @BOND 1 1 4 1 2 2 3 2 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 11 10 11 1 @MOLECULE FDBF04347_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2675 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2556 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3101 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1192 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2370 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0612 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0476 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 9 C5 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 10 C6 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0717 11 H -1.6030 1.5110 -1.4020 H 1 UNK 0.1701 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 11 1 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 8 1 11 7 9 1 @MOLECULE FDBF04348_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1373 2 C1 0.0590 1.3470 -1.3670 C.ar 1 UNK 0.0005 3 C2 0.4380 0.0120 -1.2240 C.ar 1 UNK -0.0030 4 C3 1.7740 -0.3130 -0.9900 C.ar 1 UNK -0.0086 5 C4 2.7320 0.6970 -0.8990 C.ar 1 UNK -0.0451 6 C5 2.3530 2.0320 -1.0430 C.ar 1 UNK -0.0086 7 C6 1.0170 2.3570 -1.2770 C.ar 1 UNK -0.0030 8 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2669 9 C7 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2635 10 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2740 11 C8 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1808 12 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2296 13 C9 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0658 14 C10 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0755 15 C11 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 16 H 3.7850 0.4410 -0.7140 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 16 1 9 6 7 ar 10 8 9 2 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 15 1 @MOLECULE FDBF04348_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1366 2 C1 0.0590 1.3470 -1.3670 C.ar 1 UNK 0.0005 3 C2 0.4380 0.0120 -1.2240 C.ar 1 UNK -0.0024 4 C3 1.7740 -0.3130 -0.9900 C.ar 1 UNK -0.0003 5 C4 2.7320 0.6970 -0.8990 C.ar 1 UNK -0.0000 6 C5 2.3530 2.0320 -1.0430 C.ar 1 UNK -0.0003 7 C6 1.0170 2.3570 -1.2770 C.ar 1 UNK -0.0024 8 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2669 9 C7 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2630 10 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2829 11 C8 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.0998 12 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2406 13 C9 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0650 14 C10 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0755 15 C11 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 16 H -2.2300 2.4610 0.7700 H 1 UNK 0.1030 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 16 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 15 1 @MOLECULE FDBF04348_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1372 2 C1 0.0590 1.3470 -1.3670 C.ar 1 UNK 0.0005 3 C2 0.4380 0.0120 -1.2240 C.ar 1 UNK -0.0024 4 C3 1.7740 -0.3130 -0.9900 C.ar 1 UNK -0.0003 5 C4 2.7320 0.6970 -0.8990 C.ar 1 UNK -0.0000 6 C5 2.3530 2.0320 -1.0430 C.ar 1 UNK -0.0003 7 C6 1.0170 2.3570 -1.2770 C.ar 1 UNK -0.0024 8 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2676 9 C7 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2555 10 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2745 11 C8 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1807 12 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2302 13 C9 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0579 14 C10 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0250 15 C11 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0517 16 H -4.0820 -1.9430 -0.4860 H 1 UNK 0.0690 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 13 15 1 17 14 16 1 @MOLECULE FDBF04349_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0850 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2673 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2588 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2828 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1802 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2299 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0617 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0479 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 10 C6 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 11 H -0.3250 1.4400 -1.4350 H 1 UNK 0.0572 @BOND 1 1 11 1 2 1 4 1 3 2 3 2 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 11 8 10 1 @MOLECULE FDBF04349_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1344 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2673 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2586 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2854 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.0996 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2409 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0609 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0478 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0519 10 C6 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 11 H -2.2300 2.4610 0.7700 H 1 UNK 0.1030 @BOND 1 1 4 1 2 2 3 2 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 11 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 11 8 10 1 @MOLECULE FDBF04349_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1351 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2673 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2588 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2765 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1805 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2299 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0613 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0433 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 10 C6 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0062 11 H -3.5690 -3.1110 -0.2690 H 1 UNK 0.0363 @BOND 1 1 4 1 2 2 3 2 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 9 1 10 8 10 1 11 10 11 1 @MOLECULE FDBF04350_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0084 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2671 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2597 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3098 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1188 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2367 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0654 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0753 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 10 C6 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0638 11 H -1.6030 1.5110 -1.4020 H 1 UNK 0.1701 @BOND 1 1 10 1 2 2 3 2 3 3 4 ar 4 3 8 ar 5 4 11 1 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 9 1 @MOLECULE FDBF04351_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK -0.0185 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1347 3 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2669 4 C2 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2630 5 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2821 6 C3 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1218 7 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2365 8 C4 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0654 9 C5 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0755 10 C6 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0595 12 H -2.6550 4.9360 0.7230 H 1 UNK 0.0317 @BOND 1 1 12 1 2 1 11 1 3 2 5 1 4 3 4 2 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 10 1 @MOLECULE FDBF04351_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0084 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0846 3 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2669 4 C2 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2627 5 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2884 6 C3 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1218 7 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2365 8 C4 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0654 9 C5 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0755 10 C6 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0640 12 H -0.3250 1.4400 -1.4350 H 1 UNK 0.0572 @BOND 1 1 11 1 2 2 12 1 3 2 5 1 4 3 4 2 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 10 1 @MOLECULE FDBF04351_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0084 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1347 3 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2676 4 C2 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2550 5 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2825 6 C3 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1221 7 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2371 8 C4 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0574 9 C5 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0250 10 C6 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0516 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0640 12 H -4.0820 -1.9430 -0.4860 H 1 UNK 0.0690 @BOND 1 1 11 1 2 2 5 1 3 3 4 2 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 10 1 12 9 12 1 @MOLECULE FDBF04352_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1373 2 C1 0.0590 1.3470 -1.3670 C.ar 1 UNK 0.0005 3 C2 0.4380 0.0120 -1.2240 C.ar 1 UNK -0.0030 4 C3 1.7740 -0.3130 -0.9900 C.ar 1 UNK -0.0086 5 C4 2.7320 0.6970 -0.8990 C.ar 1 UNK -0.0451 6 C5 2.3530 2.0320 -1.0430 C.ar 1 UNK -0.0086 7 C6 1.0170 2.3570 -1.2770 C.ar 1 UNK -0.0030 8 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2672 9 C7 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2594 10 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2742 11 C8 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1807 12 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2299 13 C9 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0617 14 C10 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0479 15 C11 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 16 C12 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 17 H 3.7850 0.4410 -0.7140 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 17 1 9 6 7 ar 10 8 9 2 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 15 1 18 14 16 1 @MOLECULE FDBF04352_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1366 2 C1 0.0590 1.3470 -1.3670 C.ar 1 UNK 0.0005 3 C2 0.4380 0.0120 -1.2240 C.ar 1 UNK -0.0024 4 C3 1.7740 -0.3130 -0.9900 C.ar 1 UNK -0.0003 5 C4 2.7320 0.6970 -0.8990 C.ar 1 UNK -0.0000 6 C5 2.3530 2.0320 -1.0430 C.ar 1 UNK -0.0003 7 C6 1.0170 2.3570 -1.2770 C.ar 1 UNK -0.0024 8 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2672 9 C7 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2588 10 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2832 11 C8 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.0998 12 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2409 13 C9 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0609 14 C10 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0479 15 C11 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0519 16 C12 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 17 H -2.2300 2.4610 0.7700 H 1 UNK 0.1030 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 17 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 15 1 18 14 16 1 @MOLECULE FDBF04352_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1373 2 C1 0.0590 1.3470 -1.3670 C.ar 1 UNK 0.0005 3 C2 0.4380 0.0120 -1.2240 C.ar 1 UNK -0.0024 4 C3 1.7740 -0.3130 -0.9900 C.ar 1 UNK -0.0003 5 C4 2.7320 0.6970 -0.8990 C.ar 1 UNK -0.0000 6 C5 2.3530 2.0320 -1.0430 C.ar 1 UNK -0.0003 7 C6 1.0170 2.3570 -1.2770 C.ar 1 UNK -0.0024 8 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2672 9 C7 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2590 10 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2742 11 C8 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1807 12 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2299 13 C9 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0613 14 C10 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0433 15 C11 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 16 C12 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0062 17 H -3.5690 -3.1110 -0.2690 H 1 UNK 0.0363 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 13 15 1 17 14 16 1 18 16 17 1 @MOLECULE FDBF04354_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1369 2 C1 0.0590 1.3470 -1.3670 C.ar 1 UNK 0.0005 3 C2 0.4380 0.0120 -1.2240 C.ar 1 UNK -0.0030 4 C3 1.7740 -0.3130 -0.9900 C.ar 1 UNK -0.0086 5 C4 2.7320 0.6970 -0.8990 C.ar 1 UNK -0.0451 6 C5 2.3530 2.0320 -1.0430 C.ar 1 UNK -0.0086 7 C6 1.0170 2.3570 -1.2770 C.ar 1 UNK -0.0030 8 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2669 9 C7 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2632 10 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2798 11 C8 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1228 12 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2365 13 C9 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0654 14 C10 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0755 15 C11 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 16 C12 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0719 17 H 3.7850 0.4410 -0.7140 H 1 UNK 0.0630 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 17 1 9 6 7 ar 10 8 9 2 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 16 1 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 13 15 1 @MOLECULE FDBF04354_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1368 2 C1 0.0590 1.3470 -1.3670 C.ar 1 UNK 0.0005 3 C2 0.4380 0.0120 -1.2240 C.ar 1 UNK -0.0024 4 C3 1.7740 -0.3130 -0.9900 C.ar 1 UNK -0.0003 5 C4 2.7320 0.6970 -0.8990 C.ar 1 UNK -0.0000 6 C5 2.3530 2.0320 -1.0430 C.ar 1 UNK -0.0003 7 C6 1.0170 2.3570 -1.2770 C.ar 1 UNK -0.0024 8 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2676 9 C7 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2552 10 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2803 11 C8 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1227 12 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2371 13 C9 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0574 14 C10 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0250 15 C11 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0516 16 C12 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0719 17 H -4.0820 -1.9430 -0.4860 H 1 UNK 0.0690 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 16 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 15 1 18 14 17 1 @MOLECULE FDBF04354_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1368 2 C1 0.0590 1.3470 -1.3670 C.ar 1 UNK 0.0005 3 C2 0.4380 0.0120 -1.2240 C.ar 1 UNK -0.0024 4 C3 1.7740 -0.3130 -0.9900 C.ar 1 UNK -0.0003 5 C4 2.7320 0.6970 -0.8990 C.ar 1 UNK -0.0000 6 C5 2.3530 2.0320 -1.0430 C.ar 1 UNK -0.0003 7 C6 1.0170 2.3570 -1.2770 C.ar 1 UNK -0.0024 8 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2669 9 C7 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2632 10 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2801 11 C8 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1180 12 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2368 13 C9 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0654 14 C10 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0755 15 C11 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 16 C12 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0380 17 H -2.7480 3.6320 0.5420 H 1 UNK 0.0393 @BOND 1 1 2 1 2 1 10 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 16 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 15 1 18 16 17 1 @MOLECULE FDBF04355_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0079 2 C1 -2.5190 5.3270 0.8430 C.3 1 UNK 0.0005 3 C2 -3.5080 6.4090 0.4380 C.3 1 UNK 0.0000 4 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2671 5 C3 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2597 6 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3098 7 C4 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1188 8 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2367 9 C5 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0654 10 C6 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0753 11 C7 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 12 C8 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0638 13 H -1.6030 1.5110 -1.4020 H 1 UNK 0.1701 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 4 5 2 5 5 6 ar 6 5 10 ar 7 6 13 1 8 6 7 ar 9 7 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 11 1 @MOLECULE FDBF04356_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0084 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2675 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2556 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3101 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1188 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2370 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0612 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0476 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 10 C6 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0638 12 H -1.6030 1.5110 -1.4020 H 1 UNK 0.1701 @BOND 1 1 11 1 2 2 3 2 3 3 4 ar 4 3 8 ar 5 4 12 1 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 9 1 12 8 10 1 @MOLECULE FDBF04357_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0846 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2673 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2585 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2887 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1222 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2368 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0612 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0479 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 10 C6 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0719 12 H -0.3250 1.4400 -1.4350 H 1 UNK 0.0572 @BOND 1 1 12 1 2 1 4 1 3 2 3 2 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 11 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 9 1 12 8 10 1 @MOLECULE FDBF04357_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1347 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2673 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2585 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2823 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1226 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2368 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0609 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0433 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0519 10 C6 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0062 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0719 12 H -3.5690 -3.1110 -0.2690 H 1 UNK 0.0363 @BOND 1 1 4 1 2 2 3 2 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 11 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 11 8 10 1 12 10 12 1 @MOLECULE FDBF04357_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1347 2 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2672 3 C1 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2588 4 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2826 5 C2 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1178 6 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2371 7 C3 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0612 8 C4 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0479 9 C5 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 10 C6 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0380 12 H -2.7480 3.6320 0.5420 H 1 UNK 0.0393 @BOND 1 1 4 1 2 2 3 2 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 11 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 11 8 10 1 12 11 12 1 @MOLECULE FDBF04359_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0079 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0846 3 C2 -2.5190 5.3270 0.8430 C.3 1 UNK 0.0005 4 C3 -3.5080 6.4090 0.4380 C.3 1 UNK 0.0000 5 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2669 6 C4 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2627 7 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2884 8 C5 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1218 9 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2365 10 C6 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0654 11 C7 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0755 12 C8 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 13 C9 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0640 14 H -0.3250 1.4400 -1.4350 H 1 UNK 0.0572 @BOND 1 1 3 1 2 1 13 1 3 2 14 1 4 2 7 1 5 3 4 1 6 5 6 2 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 12 1 @MOLECULE FDBF04359_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0079 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1347 3 C2 -2.5190 5.3270 0.8430 C.3 1 UNK 0.0005 4 C3 -3.5080 6.4090 0.4380 C.3 1 UNK 0.0000 5 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2676 6 C4 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2550 7 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2825 8 C5 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1221 9 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2371 10 C6 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0574 11 C7 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0250 12 C8 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0516 13 C9 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0640 14 H -4.0820 -1.9430 -0.4860 H 1 UNK 0.0690 @BOND 1 1 3 1 2 1 13 1 3 2 7 1 4 3 4 1 5 5 6 2 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 13 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 12 1 14 11 14 1 @MOLECULE FDBF04360_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK -0.0185 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1347 3 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2672 4 C2 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2589 5 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2823 6 C3 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1218 7 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2368 8 C4 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0612 9 C5 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0479 10 C6 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0595 12 C8 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 13 H -2.6550 4.9360 0.7230 H 1 UNK 0.0317 @BOND 1 1 13 1 2 1 11 1 3 2 5 1 4 3 4 2 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 10 1 13 9 12 1 @MOLECULE FDBF04360_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0084 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0846 3 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2673 4 C2 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2585 5 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2887 6 C3 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1218 7 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2368 8 C4 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0612 9 C5 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0479 10 C6 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0640 12 C8 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 13 H -0.3250 1.4400 -1.4350 H 1 UNK 0.0572 @BOND 1 1 11 1 2 2 13 1 3 2 5 1 4 3 4 2 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 10 1 13 9 12 1 @MOLECULE FDBF04360_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0084 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1347 3 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2673 4 C2 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2585 5 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2823 6 C3 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1221 7 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2368 8 C4 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0609 9 C5 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0433 10 C6 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0519 11 C7 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0640 12 C8 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0062 13 H -3.5690 -3.1110 -0.2690 H 1 UNK 0.0363 @BOND 1 1 11 1 2 2 5 1 3 3 4 2 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 10 1 12 9 12 1 13 12 13 1 @MOLECULE FDBF04365_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0079 2 C1 -2.5190 5.3270 0.8430 C.3 1 UNK 0.0005 3 C2 -3.5080 6.4090 0.4380 C.3 1 UNK 0.0000 4 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2675 5 C3 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2556 6 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3101 7 C4 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1188 8 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2370 9 C5 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0612 10 C6 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0476 11 C7 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 12 C8 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0638 13 C9 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 14 H -1.6030 1.5110 -1.4020 H 1 UNK 0.1701 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 4 5 2 5 5 6 ar 6 5 10 ar 7 6 14 1 8 6 7 ar 9 7 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 11 1 14 10 13 1 @MOLECULE FDBF04365_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0079 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.0846 3 C2 -2.5190 5.3270 0.8430 C.3 1 UNK 0.0005 4 C3 -3.5080 6.4090 0.4380 C.3 1 UNK 0.0000 5 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2673 6 C4 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2585 7 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2887 8 C5 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1218 9 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2368 10 C6 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0612 11 C7 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0479 12 C8 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0520 13 C9 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0640 14 C10 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0373 15 H -0.3250 1.4400 -1.4350 H 1 UNK 0.0572 @BOND 1 1 3 1 2 1 13 1 3 2 15 1 4 2 7 1 5 3 4 1 6 5 6 2 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 10 12 1 15 11 14 1 @MOLECULE FDBF04365_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0030 3.9390 0.4150 C.3 1 UNK 0.0079 2 C1 -1.3790 1.6960 -1.6190 C.3 1 UNK 0.1347 3 C2 -2.5190 5.3270 0.8430 C.3 1 UNK 0.0005 4 C3 -3.5080 6.4090 0.4380 C.3 1 UNK 0.0000 5 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2673 6 C4 -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2585 7 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.2823 8 C5 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1221 9 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2368 10 C6 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0609 11 C7 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0433 12 C8 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0519 13 C9 -2.0770 2.8270 0.8760 C.3 1 UNK 0.0640 14 C10 -4.2310 -2.2980 -0.6020 C.3 1 UNK 0.0062 15 H -3.5690 -3.1110 -0.2690 H 1 UNK 0.0363 @BOND 1 1 3 1 2 1 13 1 3 2 7 1 4 3 4 1 5 5 6 2 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 13 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 12 1 14 11 14 1 15 14 15 1 @MOLECULE FDBF04366_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.4760 -3.4230 1.2920 S.3 1 UNK -0.0630 2 C -1.9070 -1.9780 0.6610 C.3 1 UNK 0.1388 3 N -2.4290 -1.2540 -0.4240 N.3 1 UNK -0.2864 4 C1 -3.0140 -1.9530 -1.5750 C.3 1 UNK 0.0866 5 H -2.3720 -0.1570 -0.4790 H 1 UNK 0.1241 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 @MOLECULE FDBF04367_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5340 -0.8230 -2.2360 O.2 1 UNK -0.2671 2 C -2.7820 -0.2860 -1.1580 C.ar 1 UNK 0.2600 3 N -2.2840 0.9510 -0.7450 N.ar 1 UNK -0.3040 4 C1 -2.6390 1.4790 0.4880 C.ar 1 UNK 0.1770 5 N1 -3.4240 0.8900 1.3330 N.ar 1 UNK -0.2297 6 C2 -3.9360 -0.3380 0.9900 C.ar 1 UNK 0.0658 7 C3 -3.6750 -0.9710 -0.1700 C.ar 1 UNK 0.0753 8 C4 -4.8010 -0.9360 2.0690 C.3 1 UNK 0.0523 9 H -1.6030 1.5110 -1.4020 H 1 UNK 0.1705 @BOND 1 1 2 2 2 2 3 ar 3 2 7 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 @MOLECULE FDBF04368_H_1 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5040 -0.5300 -1.4910 O.2 1 UNK -0.3616 2 N -0.8960 -0.4100 -1.4240 N.4 1 UNK 0.0706 3 N1 -1.1320 -0.2270 -0.1460 N.pl3 1 UNK -0.2221 4 C -0.0200 -0.2130 0.6490 C.2 1 UNK 0.1197 5 C1 1.0160 -0.4070 -0.2240 C.2 1 UNK 0.2221 6 H -2.1520 -0.0960 0.2430 H 1 UNK 0.1713 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 6 1 5 3 4 1 6 4 5 2 @MOLECULE FDBF04368_H_2 6 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5040 -0.5300 -1.4910 O.2 1 UNK -0.3436 2 N -0.8960 -0.4100 -1.4240 N.ar 1 UNK 0.0342 3 N1 -1.1320 -0.2270 -0.1460 N.ar 1 UNK -0.1092 4 C -0.0200 -0.2130 0.6490 C.ar 1 UNK 0.1566 5 C1 1.0160 -0.4070 -0.2240 C.ar 1 UNK 0.1538 6 H 2.0990 -0.4690 -0.0410 H 1 UNK 0.1081 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 @MOLECULE FDBF04369_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7620 -0.0840 0.0140 N.pl3 1 UNK -0.3180 2 N1 -0.4550 0.7420 -0.0480 N.ar 1 UNK -0.1813 3 N2 -0.1650 2.0670 -0.1270 N.ar 1 UNK -0.1386 4 C -1.3720 2.6210 -0.1680 C.ar 1 UNK 0.2226 5 N3 -2.4210 1.7610 -0.1200 N.ar 1 UNK -0.1861 6 C1 -1.8430 0.5790 -0.0450 C.ar 1 UNK 0.2554 7 N4 -2.4070 -0.6590 0.0280 N.ar 1 UNK -0.2142 8 C2 -1.5930 -1.6710 0.0930 C.ar 1 UNK 0.0653 9 C3 -0.1020 -1.5820 0.0950 C.ar 1 UNK 0.0490 10 C4 0.4230 -0.3480 0.0230 C.ar 1 UNK 0.1343 11 C5 -2.1950 -3.0510 0.1760 C.3 1 UNK 0.0523 12 C6 2.6220 -0.4810 1.1210 C.3 1 UNK 0.0882 13 C7 2.5400 0.5170 2.2640 C.3 1 UNK 0.0230 14 H 2.2720 0.2630 -0.8970 H 1 UNK 0.1482 @BOND 1 1 14 1 2 1 10 1 3 1 12 1 4 2 3 ar 5 2 6 ar 6 2 10 ar 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 11 1 14 9 10 ar 15 12 13 1 @MOLECULE FDBF04370_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4550 0.7420 -0.0480 N.ar 1 UNK -0.2029 2 N1 -0.1650 2.0670 -0.1270 N.ar 1 UNK -0.1403 3 C -1.3720 2.6210 -0.1680 C.ar 1 UNK 0.2225 4 N2 -2.4210 1.7610 -0.1200 N.ar 1 UNK -0.1862 5 C1 -1.8430 0.5790 -0.0450 C.ar 1 UNK 0.2537 6 N3 -2.4070 -0.6590 0.0280 N.ar 1 UNK -0.2143 7 C2 -1.5930 -1.6710 0.0930 C.ar 1 UNK 0.0634 8 C3 -0.1020 -1.5820 0.0950 C.ar 1 UNK 0.0255 9 C4 0.4230 -0.3480 0.0230 C.ar 1 UNK 0.0425 10 C5 -2.1950 -3.0510 0.1760 C.3 1 UNK 0.0522 11 H 1.5020 -0.1360 0.0150 H 1 UNK 0.0838 @BOND 1 1 2 ar 2 1 5 ar 3 1 9 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 11 8 9 ar 12 9 11 1 @MOLECULE FDBF04371_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2190 3.3090 -0.2570 O.2 1 UNK -0.3127 2 N 2.0740 2.1640 -0.4910 N.ar 1 UNK -0.0642 3 C 1.4060 1.1140 -0.0660 C.ar 1 UNK 0.1405 4 N1 0.1730 1.4780 0.4050 N.ar 1 UNK -0.2671 5 C1 0.0530 2.8370 0.3070 C.ar 1 UNK 0.3477 6 N2 -0.8920 3.6500 0.6260 N.2 1 UNK -0.0869 7 C2 -0.8770 0.6130 0.8920 C.3 1 UNK 0.1361 8 H 1.8360 0.1020 -0.1110 H 1 UNK 0.1064 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 2 @MOLECULE FDBF04371_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2190 3.3090 -0.2570 O.2 1 UNK -0.3120 2 N 2.0740 2.1640 -0.4910 N.ar 1 UNK -0.0521 3 C 1.4060 1.1140 -0.0660 C.ar 1 UNK 0.2235 4 N1 0.1730 1.4780 0.4050 N.ar 1 UNK -0.2644 5 C1 0.0530 2.8370 0.3070 C.ar 1 UNK 0.3479 6 N2 -0.8920 3.6500 0.6260 N.2 1 UNK -0.0869 7 C2 -0.8770 0.6130 0.8920 C.3 1 UNK 0.0867 8 H -1.5320 0.3210 0.0590 H 1 UNK 0.0572 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 2 8 7 8 1 @MOLECULE FDBF04372_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2190 3.3090 -0.2570 O.2 1 UNK -0.3127 2 N 2.0740 2.1640 -0.4910 N.ar 1 UNK -0.0642 3 C 1.4060 1.1140 -0.0660 C.ar 1 UNK 0.1405 4 N1 0.1730 1.4780 0.4050 N.ar 1 UNK -0.2691 5 C1 0.0530 2.8370 0.3070 C.ar 1 UNK 0.3477 6 N2 -0.8920 3.6500 0.6260 N.2 1 UNK -0.0869 7 C2 -0.8770 0.6130 0.8920 C.3 1 UNK 0.1116 8 C3 -1.7840 0.2080 -0.2620 C.3 1 UNK 0.0267 9 H 1.8360 0.1020 -0.1110 H 1 UNK 0.1064 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 2 9 7 8 1 @MOLECULE FDBF04372_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2190 3.3090 -0.2570 O.2 1 UNK -0.3120 2 N 2.0740 2.1640 -0.4910 N.ar 1 UNK -0.0521 3 C 1.4060 1.1140 -0.0660 C.ar 1 UNK 0.2238 4 N1 0.1730 1.4780 0.4050 N.ar 1 UNK -0.2604 5 C1 0.0530 2.8370 0.3070 C.ar 1 UNK 0.3482 6 N2 -0.8920 3.6500 0.6260 N.2 1 UNK -0.0869 7 C2 -0.8770 0.6130 0.8920 C.3 1 UNK 0.1077 8 C3 -1.7840 0.2080 -0.2620 C.3 1 UNK -0.0016 9 H -2.5770 -0.4680 0.0920 H 1 UNK 0.0332 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 2 8 7 8 1 9 8 9 1 @MOLECULE FDBF04373_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2190 3.3090 -0.2570 O.2 1 UNK -0.3121 2 N 2.0740 2.1640 -0.4910 N.ar 1 UNK -0.0554 3 C 1.4060 1.1140 -0.0660 C.ar 1 UNK 0.1857 4 N1 0.1730 1.4780 0.4050 N.ar 1 UNK -0.2669 5 C1 0.0530 2.8370 0.3070 C.ar 1 UNK 0.3479 6 N2 -0.8920 3.6500 0.6260 N.2 1 UNK -0.0869 7 C2 -0.8770 0.6130 0.8920 C.3 1 UNK 0.0866 8 C3 1.9800 -0.2380 -0.1270 C.ar 1 UNK 0.0375 9 C4 2.7230 -0.7340 0.9480 C.ar 1 UNK 0.0031 10 C5 3.2680 -2.0160 0.8910 C.ar 1 UNK 0.0001 11 C6 3.0710 -2.8070 -0.2410 C.ar 1 UNK 0.0000 12 C7 2.3300 -2.3150 -1.3160 C.ar 1 UNK 0.0001 13 C8 1.7860 -1.0330 -1.2590 C.ar 1 UNK 0.0031 14 H -1.5320 0.3210 0.0590 H 1 UNK 0.0572 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 2 9 7 14 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04374_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2190 3.3090 -0.2570 O.2 1 UNK -0.3121 2 N 2.0740 2.1640 -0.4910 N.ar 1 UNK -0.0554 3 C 1.4060 1.1140 -0.0660 C.ar 1 UNK 0.1860 4 N1 0.1730 1.4780 0.4050 N.ar 1 UNK -0.2629 5 C1 0.0530 2.8370 0.3070 C.ar 1 UNK 0.3481 6 N2 -0.8920 3.6500 0.6260 N.2 1 UNK -0.0869 7 C2 -0.8770 0.6130 0.8920 C.3 1 UNK 0.1076 8 C3 -1.7840 0.2080 -0.2620 C.3 1 UNK -0.0016 9 C4 1.9800 -0.2380 -0.1270 C.ar 1 UNK 0.0375 10 C5 2.7230 -0.7340 0.9480 C.ar 1 UNK 0.0031 11 C6 3.2680 -2.0160 0.8910 C.ar 1 UNK 0.0001 12 C7 3.0710 -2.8070 -0.2410 C.ar 1 UNK 0.0000 13 C8 2.3300 -2.3150 -1.3160 C.ar 1 UNK 0.0001 14 C9 1.7860 -1.0330 -1.2590 C.ar 1 UNK 0.0031 15 H -2.5770 -0.4680 0.0920 H 1 UNK 0.0332 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 3 9 1 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 2 9 7 8 1 10 8 15 1 11 9 14 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @MOLECULE FDBF04375_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6880 0.8310 -0.7330 C.ar 1 UNK 0.0715 2 C1 3.7160 0.3570 0.0880 C.ar 1 UNK 0.0082 3 C2 4.9390 1.0260 0.1400 C.ar 1 UNK -0.0438 4 C3 5.1400 2.1720 -0.6300 C.ar 1 UNK -0.0082 5 C4 4.1180 2.6490 -1.4510 C.ar 1 UNK 0.0007 6 C5 2.8950 1.9800 -1.5020 C.ar 1 UNK 0.0165 7 N 2.0210 -2.1380 -0.9660 N.ar 1 UNK -0.2274 8 C6 1.1060 -1.2060 -0.6190 C.ar 1 UNK 0.1517 9 C7 -0.1310 -1.5210 -0.1190 C.ar 1 UNK 0.0361 10 C8 -0.4880 -2.8400 0.0490 C.ar 1 UNK 0.0045 11 C9 0.4270 -3.8290 -0.2960 C.ar 1 UNK 0.0208 12 C10 1.6570 -3.4290 -0.7940 C.ar 1 UNK 0.1004 13 N1 1.4580 0.1570 -0.7860 N.pl3 1 UNK -0.1942 14 H 5.7450 0.6500 0.7870 H 1 UNK 0.0630 @BOND 1 1 6 ar 2 1 13 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 3 14 1 7 4 5 ar 8 5 6 ar 9 7 12 ar 10 7 8 ar 11 8 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF04375_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6880 0.8310 -0.7330 C.ar 1 UNK 0.0721 2 C1 3.7160 0.3570 0.0880 C.ar 1 UNK 0.0166 3 C2 4.9390 1.0260 0.1400 C.ar 1 UNK 0.0013 4 C3 5.1400 2.1720 -0.6300 C.ar 1 UNK 0.0001 5 C4 4.1180 2.6490 -1.4510 C.ar 1 UNK 0.0013 6 C5 2.8950 1.9800 -1.5020 C.ar 1 UNK 0.0166 7 N 2.0210 -2.1380 -0.9660 N.ar 1 UNK -0.2280 8 C6 1.1060 -1.2060 -0.6190 C.ar 1 UNK 0.1438 9 C7 -0.1310 -1.5210 -0.1190 C.ar 1 UNK -0.0116 10 C8 -0.4880 -2.8400 0.0490 C.ar 1 UNK -0.0039 11 C9 0.4270 -3.8290 -0.2960 C.ar 1 UNK 0.0202 12 C10 1.6570 -3.4290 -0.7940 C.ar 1 UNK 0.1003 13 N1 1.4580 0.1570 -0.7860 N.pl3 1 UNK -0.1946 14 H -0.8600 -0.7450 0.1560 H 1 UNK 0.0659 @BOND 1 1 6 ar 2 1 13 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 9 14 1 14 10 11 ar 15 11 12 ar @MOLECULE FDBF04376_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.2570 -1.2940 -0.8260 O.2 1 UNK -0.2730 2 C 5.3470 -0.1130 -0.5060 C.2 1 UNK 0.2461 3 N 4.3360 0.7100 0.0070 N.am 1 UNK -0.1792 4 C1 6.6530 0.6280 -0.6480 C.3 1 UNK 0.0968 5 O1 -0.9450 -0.6110 1.0690 O.3 1 UNK -0.4268 6 C2 -1.7900 -0.3970 -0.0200 C.2 1 UNK 0.2996 7 O2 -1.4640 0.0350 -1.1170 O.2 1 UNK -0.2542 8 C3 0.3850 -0.2780 0.8000 C.ar 1 UNK 0.1483 9 C4 1.2200 -1.2480 0.2920 C.ar 1 UNK 0.0389 10 C5 2.5490 -0.9150 0.0260 C.ar 1 UNK 0.0197 11 C6 3.0070 0.3780 0.2740 C.ar 1 UNK 0.0736 12 C7 2.1380 1.3400 0.7890 C.ar 1 UNK 0.0197 13 C8 0.8090 1.0080 1.0550 C.ar 1 UNK 0.0389 14 H -2.8070 -0.6850 0.2840 H 1 UNK 0.1516 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 11 1 5 5 6 1 6 5 8 1 7 6 7 2 8 6 14 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF04377_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1860 -0.7920 0.3970 C.3 1 UNK 0.2186 2 O -0.9450 -0.6110 1.0690 O.3 1 UNK -0.4231 3 C1 -1.7900 -0.3970 -0.0200 C.2 1 UNK 0.3411 4 O1 -1.4640 0.0350 -1.1170 O.2 1 UNK -0.2480 5 C2 0.3850 -0.2780 0.8000 C.ar 1 UNK 0.1485 6 C3 1.2200 -1.2480 0.2920 C.ar 1 UNK 0.0370 7 C4 2.5490 -0.9150 0.0260 C.ar 1 UNK -0.0052 8 C5 3.0070 0.3780 0.2740 C.ar 1 UNK -0.0449 9 C6 2.1380 1.3400 0.7890 C.ar 1 UNK -0.0052 10 C7 0.8090 1.0080 1.0550 C.ar 1 UNK 0.0370 11 N -4.1500 0.0200 -0.3440 N.3 1 UNK -0.1188 12 H 4.0550 0.6400 0.0640 H 1 UNK 0.0630 @BOND 1 1 11 1 2 1 3 1 3 2 3 1 4 2 5 1 5 3 4 2 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 12 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04377_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1860 -0.7920 0.3970 C.3 1 UNK 0.1947 2 O -0.9450 -0.6110 1.0690 O.3 1 UNK -0.4231 3 C1 -1.7900 -0.3970 -0.0200 C.2 1 UNK 0.3391 4 O1 -1.4640 0.0350 -1.1170 O.2 1 UNK -0.2481 5 C2 0.3850 -0.2780 0.8000 C.ar 1 UNK 0.1485 6 C3 1.2200 -1.2480 0.2920 C.ar 1 UNK 0.0376 7 C4 2.5490 -0.9150 0.0260 C.ar 1 UNK 0.0031 8 C5 3.0070 0.3780 0.2740 C.ar 1 UNK 0.0002 9 C6 2.1380 1.3400 0.7890 C.ar 1 UNK 0.0031 10 C7 0.8090 1.0080 1.0550 C.ar 1 UNK 0.0376 11 N -4.1500 0.0200 -0.3440 N.3 1 UNK -0.2347 12 H -5.1780 -0.2780 -0.0920 H 1 UNK 0.1419 @BOND 1 1 11 1 2 1 3 1 3 2 3 1 4 2 5 1 5 3 4 2 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF04377_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1860 -0.7920 0.3970 C.3 1 UNK 0.1947 2 O -0.9450 -0.6110 1.0690 O.3 1 UNK -0.4231 3 C1 -1.7900 -0.3970 -0.0200 C.2 1 UNK 0.3391 4 O1 -1.4640 0.0350 -1.1170 O.2 1 UNK -0.2481 5 C2 0.3850 -0.2780 0.8000 C.ar 1 UNK 0.1485 6 C3 1.2200 -1.2480 0.2920 C.ar 1 UNK 0.0376 7 C4 2.5490 -0.9150 0.0260 C.ar 1 UNK 0.0031 8 C5 3.0070 0.3780 0.2740 C.ar 1 UNK 0.0002 9 C6 2.1380 1.3400 0.7890 C.ar 1 UNK 0.0031 10 C7 0.8090 1.0080 1.0550 C.ar 1 UNK 0.0376 11 N -4.1500 0.0200 -0.3440 N.3 1 UNK -0.2347 12 H -3.9960 1.0880 -0.1320 H 1 UNK 0.1419 @BOND 1 1 11 1 2 1 3 1 3 2 3 1 4 2 5 1 5 3 4 2 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 @MOLECULE FDBF04378_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1860 -0.7920 0.3970 C.3 1 UNK 0.0841 2 O 5.2570 -1.2940 -0.8260 O.2 1 UNK -0.2730 3 C1 5.3470 -0.1130 -0.5060 C.2 1 UNK 0.2461 4 N 4.3360 0.7100 0.0070 N.am 1 UNK -0.1792 5 C2 6.6530 0.6280 -0.6480 C.3 1 UNK 0.0968 6 O1 -0.9450 -0.6110 1.0690 O.3 1 UNK -0.4243 7 C3 -1.7900 -0.3970 -0.0200 C.2 1 UNK 0.3171 8 O2 -1.4640 0.0350 -1.1170 O.2 1 UNK -0.2501 9 C4 0.3850 -0.2780 0.8000 C.ar 1 UNK 0.1485 10 C5 1.2200 -1.2480 0.2920 C.ar 1 UNK 0.0389 11 C6 2.5490 -0.9150 0.0260 C.ar 1 UNK 0.0197 12 C7 3.0070 0.3780 0.2740 C.ar 1 UNK 0.0736 13 C8 2.1380 1.3400 0.7890 C.ar 1 UNK 0.0197 14 C9 0.8090 1.0080 1.0550 C.ar 1 UNK 0.0389 15 H -3.9110 -0.1810 -0.1610 H 1 UNK 0.0430 @BOND 1 1 15 1 2 1 7 1 3 2 3 2 4 3 5 1 5 3 4 am 6 4 12 1 7 6 7 1 8 6 9 1 9 7 8 2 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar @MOLECULE FDBF04379_H_1 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.5200 3.2280 0.1760 Cl 1 UNK -0.0822 2 C -5.0340 2.3870 0.3820 C.ar 1 UNK 0.0590 3 C1 -4.6090 1.4730 -0.5780 C.ar 1 UNK 0.0313 4 C2 -3.4000 0.7690 -0.4190 C.ar 1 UNK 0.1223 5 S -3.0390 -0.3200 -1.7790 S.O2 1 UNK 0.0763 6 O -2.8760 0.5550 -2.9280 O.2 1 UNK -0.1497 7 O1 -4.0790 -1.3330 -1.7680 O.2 1 UNK -0.1497 8 N -1.5270 -1.0780 -1.4690 N.pl3 1 UNK -0.1891 9 C3 -1.4890 -1.8880 -0.2720 C.ar 1 UNK 0.0649 10 C4 -1.3880 -1.2270 0.9600 C.ar 1 UNK -0.0075 11 C5 -1.2860 0.2840 1.0320 C.3 1 UNK 0.0251 12 C6 -2.6020 0.9730 0.7180 C.ar 1 UNK -0.0034 13 C7 -3.0580 1.9140 1.6700 C.ar 1 UNK -0.0021 14 C8 -4.2560 2.6100 1.5070 C.ar 1 UNK 0.0112 15 C9 -1.4260 -1.9870 2.1400 C.ar 1 UNK -0.0030 16 C10 -1.5720 -3.3730 2.0910 C.ar 1 UNK -0.0002 17 C11 -1.6990 -4.0170 0.8640 C.ar 1 UNK 0.0013 18 C12 -1.6700 -3.2770 -0.3170 C.ar 1 UNK 0.0158 19 C13 -0.8260 -1.6330 -2.6590 C.3 1 UNK 0.1391 20 H -0.4470 0.6970 0.4530 H 1 UNK 0.0408 @BOND 1 1 2 1 2 2 3 ar 3 2 14 ar 4 3 4 ar 5 4 5 1 6 4 12 ar 7 5 6 2 8 5 7 2 9 5 8 1 10 8 19 1 11 8 9 1 12 9 18 ar 13 9 10 ar 14 10 11 1 15 10 15 ar 16 11 20 1 17 11 12 1 18 12 13 ar 19 13 14 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar @MOLECULE FDBF04380_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6680 1.1210 -0.3930 O.2 1 UNK -0.3004 2 C 0.2720 -0.0460 -0.3760 C.2 1 UNK 0.1289 3 N 4.5560 0.6660 -1.1040 N.ar 1 UNK -0.2272 4 C1 3.4820 -0.0320 -0.6390 C.ar 1 UNK 0.0746 5 C2 2.4420 -0.7250 -1.4350 C.3 1 UNK 0.0541 6 C3 1.2730 -1.1570 -0.5180 C.3 1 UNK 0.0600 7 C4 1.7270 -1.6270 0.8860 C.3 1 UNK 0.0137 8 C5 2.5950 -0.5970 1.6450 C.3 1 UNK 0.0475 9 C6 3.5800 0.0220 0.7310 C.ar 1 UNK 0.0743 10 N1 4.6770 0.7380 1.1250 N.ar 1 UNK -0.2272 11 C7 5.2450 1.1100 -0.0040 C.ar 1 UNK 0.1983 12 H -0.7950 -0.2870 -0.2590 H 1 UNK 0.1033 @BOND 1 1 2 2 2 2 6 1 3 2 12 1 4 3 4 ar 5 3 11 ar 6 4 5 1 7 4 9 ar 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 ar 13 10 11 ar @MOLECULE FDBF04382_H_1 10 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.5560 0.6660 -1.1040 N.ar 1 UNK -0.2272 2 C 3.4820 -0.0320 -0.6390 C.ar 1 UNK 0.0739 3 C1 2.4420 -0.7250 -1.4350 C.3 1 UNK 0.0429 4 C2 1.2730 -1.1570 -0.5180 C.3 1 UNK -0.0161 5 C3 1.7270 -1.6270 0.8860 C.3 1 UNK 0.0025 6 C4 2.5950 -0.5970 1.6450 C.3 1 UNK 0.0468 7 C5 3.5800 0.0220 0.7310 C.ar 1 UNK 0.0742 8 N1 4.6770 0.7380 1.1250 N.ar 1 UNK -0.2272 9 C6 5.2450 1.1100 -0.0040 C.ar 1 UNK 0.1983 10 H 0.5400 -0.3440 -0.4140 H 1 UNK 0.0319 @BOND 1 1 2 ar 2 1 9 ar 3 2 3 1 4 2 7 ar 5 3 4 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 ar 11 8 9 ar @MOLECULE FDBF04386_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0590 0.8020 -2.2840 C.3 1 UNK 0.0939 2 C1 1.4130 0.1750 -3.6280 C.3 1 UNK 0.0274 3 C2 -0.5120 0.7520 -0.5370 C.3 1 UNK 0.1588 4 O -7.0270 2.8420 -0.3110 O.2 1 UNK -0.2733 5 C3 -6.4350 1.8280 0.0270 C.2 1 UNK 0.2414 6 N -5.0750 1.6940 0.2860 N.am 1 UNK -0.2074 7 C4 -4.6760 0.3260 0.5750 C.3 1 UNK 0.0952 8 C5 -3.6470 0.2650 1.7100 C.3 1 UNK 0.0230 9 C6 -2.2650 0.7320 1.2410 C.3 1 UNK 0.0217 10 C7 -1.7670 -0.0010 -0.0370 C.3 1 UNK 0.1024 11 N1 -2.8140 0.1860 -1.0690 N.3 1 UNK -0.2152 12 C8 -4.1220 -0.3530 -0.6920 C.3 1 UNK 0.1086 13 C9 -6.0140 -0.2950 1.0020 C.3 1 UNK 0.0311 14 C10 -7.0610 0.4670 0.1940 C.3 1 UNK 0.0886 15 O1 -0.0980 0.1630 -1.7530 O.3 1 UNK -0.3589 16 H 1.8830 0.7200 -1.5600 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 3 15 1 5 3 10 1 6 4 5 2 7 5 14 1 8 5 6 am 9 6 7 1 10 7 12 1 11 7 13 1 12 7 8 1 13 8 9 1 14 9 10 1 15 10 11 1 16 11 12 1 17 13 14 1 @MOLECULE FDBF04386_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0590 0.8020 -2.2840 C.3 1 UNK 0.1423 2 C1 1.4130 0.1750 -3.6280 C.3 1 UNK 0.0346 3 C2 -0.5120 0.7520 -0.5370 C.3 1 UNK 0.1540 4 O -7.0270 2.8420 -0.3110 O.2 1 UNK -0.2733 5 C3 -6.4350 1.8280 0.0270 C.2 1 UNK 0.2414 6 N -5.0750 1.6940 0.2860 N.am 1 UNK -0.2074 7 C4 -4.6760 0.3260 0.5750 C.3 1 UNK 0.0951 8 C5 -3.6470 0.2650 1.7100 C.3 1 UNK 0.0226 9 C6 -2.2650 0.7320 1.2410 C.3 1 UNK 0.0163 10 C7 -1.7670 -0.0010 -0.0370 C.3 1 UNK 0.0684 11 N1 -2.8140 0.1860 -1.0690 N.3 1 UNK -0.2205 12 C8 -4.1220 -0.3530 -0.6920 C.3 1 UNK 0.1082 13 C9 -6.0140 -0.2950 1.0020 C.3 1 UNK 0.0311 14 C10 -7.0610 0.4670 0.1940 C.3 1 UNK 0.0886 15 O1 -0.0980 0.1630 -1.7530 O.3 1 UNK -0.3527 16 H -1.4750 -1.0530 0.1000 H 1 UNK 0.0513 @BOND 1 1 2 1 2 1 15 1 3 3 15 1 4 3 10 1 5 4 5 2 6 5 14 1 7 5 6 am 8 6 7 1 9 7 12 1 10 7 13 1 11 7 8 1 12 8 9 1 13 9 10 1 14 10 11 1 15 10 16 1 16 11 12 1 17 13 14 1 @MOLECULE FDBF04387_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5120 0.7520 -0.5370 C.3 1 UNK -0.0089 2 O -7.0270 2.8420 -0.3110 O.2 1 UNK -0.2733 3 C1 -6.4350 1.8280 0.0270 C.2 1 UNK 0.2414 4 N -5.0750 1.6940 0.2860 N.am 1 UNK -0.2074 5 C2 -4.6760 0.3260 0.5750 C.3 1 UNK 0.0952 6 C3 -3.6470 0.2650 1.7100 C.3 1 UNK 0.0229 7 C4 -2.2650 0.7320 1.2410 C.3 1 UNK 0.0188 8 C5 -1.7670 -0.0010 -0.0370 C.3 1 UNK 0.0687 9 N1 -2.8140 0.1860 -1.0690 N.3 1 UNK -0.2180 10 C6 -4.1220 -0.3530 -0.6920 C.3 1 UNK 0.1085 11 C7 -6.0140 -0.2950 1.0020 C.3 1 UNK 0.0311 12 C8 -7.0610 0.4670 0.1940 C.3 1 UNK 0.0886 13 H -0.1890 0.2940 -1.4840 H 1 UNK 0.0327 @BOND 1 1 13 1 2 1 8 1 3 2 3 2 4 3 12 1 5 3 4 am 6 4 5 1 7 5 10 1 8 5 11 1 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 13 9 10 1 14 11 12 1 @MOLECULE FDBF04387_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5120 0.7520 -0.5370 C.3 1 UNK 0.0132 2 O -7.0270 2.8420 -0.3110 O.2 1 UNK -0.2733 3 C1 -6.4350 1.8280 0.0270 C.2 1 UNK 0.2414 4 N -5.0750 1.6940 0.2860 N.am 1 UNK -0.2074 5 C2 -4.6760 0.3260 0.5750 C.3 1 UNK 0.0951 6 C3 -3.6470 0.2650 1.7100 C.3 1 UNK 0.0225 7 C4 -2.2650 0.7320 1.2410 C.3 1 UNK 0.0138 8 C5 -1.7670 -0.0010 -0.0370 C.3 1 UNK 0.0410 9 N1 -2.8140 0.1860 -1.0690 N.3 1 UNK -0.2229 10 C6 -4.1220 -0.3530 -0.6920 C.3 1 UNK 0.1081 11 C7 -6.0140 -0.2950 1.0020 C.3 1 UNK 0.0311 12 C8 -7.0610 0.4670 0.1940 C.3 1 UNK 0.0886 13 H -1.4750 -1.0530 0.1000 H 1 UNK 0.0489 @BOND 1 1 8 1 2 2 3 2 3 3 12 1 4 3 4 am 5 4 5 1 6 5 10 1 7 5 11 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 13 1 13 9 10 1 14 11 12 1 @MOLECULE FDBF04387_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.0270 2.8420 -0.3110 O.2 1 UNK -0.2733 2 C -6.4350 1.8280 0.0270 C.2 1 UNK 0.2414 3 N -5.0750 1.6940 0.2860 N.am 1 UNK -0.2074 4 C1 -4.6760 0.3260 0.5750 C.3 1 UNK 0.0951 5 C2 -3.6470 0.2650 1.7100 C.3 1 UNK 0.0226 6 C3 -2.2650 0.7320 1.2410 C.3 1 UNK 0.0149 7 C4 -1.7670 -0.0010 -0.0370 C.3 1 UNK 0.0511 8 N1 -2.8140 0.1860 -1.0690 N.3 1 UNK -0.2219 9 C5 -4.1220 -0.3530 -0.6920 C.3 1 UNK 0.1081 10 C6 -6.0140 -0.2950 1.0020 C.3 1 UNK 0.0311 11 C7 -7.0610 0.4670 0.1940 C.3 1 UNK 0.0886 12 H -0.8750 0.5350 -0.3930 H 1 UNK 0.0499 @BOND 1 1 2 2 2 2 11 1 3 2 3 am 4 3 4 1 5 4 9 1 6 4 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 12 1 12 8 9 1 13 10 11 1 @MOLECULE FDBF04388_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9200 3.7210 -0.7310 C.ar 1 UNK -0.0071 2 C1 -0.9220 2.3240 -0.7490 C.ar 1 UNK 0.0139 3 C2 0.0000 1.6040 0.0160 C.ar 1 UNK 0.0478 4 C3 0.9270 2.3000 0.7980 C.ar 1 UNK 0.0139 5 C4 0.9330 3.6970 0.8140 C.ar 1 UNK -0.0071 6 C5 0.0080 4.4150 0.0510 C.ar 1 UNK -0.0450 7 N -0.0040 0.2500 0.0000 N.pl3 1 UNK -0.3075 8 C6 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0908 9 C7 -0.5050 -1.9600 -0.6190 C.3 1 UNK 0.0232 10 C8 0.4890 -1.9770 0.5590 C.3 1 UNK 0.0232 11 C9 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0908 12 H 0.0000 5.5150 0.0550 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 12 1 9 7 8 1 10 7 11 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF04388_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9200 3.7210 -0.7310 C.ar 1 UNK 0.0013 2 C1 -0.9220 2.3240 -0.7490 C.ar 1 UNK 0.0145 3 C2 0.0000 1.6040 0.0160 C.ar 1 UNK 0.0476 4 C3 0.9270 2.3000 0.7980 C.ar 1 UNK 0.0145 5 C4 0.9330 3.6970 0.8140 C.ar 1 UNK 0.0013 6 C5 0.0080 4.4150 0.0510 C.ar 1 UNK 0.0001 7 N -0.0040 0.2500 0.0000 N.pl3 1 UNK -0.3128 8 C6 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0508 9 C7 -0.5050 -1.9600 -0.6190 C.3 1 UNK 0.0171 10 C8 0.4890 -1.9770 0.5590 C.3 1 UNK 0.0228 11 C9 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0904 12 H -1.9800 -0.4050 -0.3310 H 1 UNK 0.0524 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 11 1 10 8 9 1 11 8 12 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF04389_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9360 -0.1430 0.9450 C.ar 1 UNK -0.0451 2 C1 -4.7730 -0.5320 -0.3880 C.ar 1 UNK -0.0086 3 C2 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0035 4 C3 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0065 5 C4 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0035 6 C5 -3.8080 0.1460 1.7180 C.ar 1 UNK -0.0086 7 N -0.0040 0.2500 0.0000 N.3 1 UNK -0.2151 8 C6 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0950 9 C7 -0.5050 -1.9600 -0.6190 C.3 1 UNK 0.0233 10 C8 0.4890 -1.9770 0.5590 C.3 1 UNK 0.0206 11 C9 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0891 12 H -5.9360 -0.0590 1.3960 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 12 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 7 8 1 10 7 11 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF04389_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9360 -0.1430 0.9450 C.ar 1 UNK -0.0000 2 C1 -4.7730 -0.5320 -0.3880 C.ar 1 UNK -0.0003 3 C2 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0030 4 C3 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0080 5 C4 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0030 6 C5 -3.8080 0.1460 1.7180 C.ar 1 UNK -0.0003 7 N -0.0040 0.2500 0.0000 N.3 1 UNK -0.2951 8 C6 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0768 9 C7 -0.5050 -1.9600 -0.6190 C.3 1 UNK 0.0217 10 C8 0.4890 -1.9770 0.5590 C.3 1 UNK 0.0188 11 C9 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0688 12 H 0.0000 1.3500 0.0130 H 1 UNK 0.1235 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 12 1 10 7 11 1 11 8 9 1 12 9 10 1 13 10 11 1 @MOLECULE FDBF04389_H_3 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9360 -0.1430 0.9450 C.ar 1 UNK -0.0000 2 C1 -4.7730 -0.5320 -0.3880 C.ar 1 UNK -0.0003 3 C2 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0029 4 C3 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0065 5 C4 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0029 6 C5 -3.8080 0.1460 1.7180 C.ar 1 UNK -0.0003 7 N -0.0040 0.2500 0.0000 N.3 1 UNK -0.2207 8 C6 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0945 9 C7 -0.5050 -1.9600 -0.6190 C.3 1 UNK 0.0230 10 C8 0.4890 -1.9770 0.5590 C.3 1 UNK 0.0149 11 C9 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0513 12 H 1.9700 -0.4200 0.3150 H 1 UNK 0.0499 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 8 1 6 4 5 ar 7 5 6 ar 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 @MOLECULE FDBF04390_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0731 2 C1 -4.7730 -0.5320 -0.3880 C.ar 1 UNK 0.0163 3 C2 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0016 4 C3 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0064 5 C4 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0016 6 C5 -3.8080 0.1460 1.7180 C.ar 1 UNK 0.0163 7 N -6.2260 -0.0350 1.5270 N.am 1 UNK -0.1826 8 C6 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.2237 9 O -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2774 10 N1 -0.0040 0.2500 0.0000 N.3 1 UNK -0.2151 11 C7 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0950 12 C8 -0.5050 -1.9600 -0.6190 C.3 1 UNK 0.0233 13 C9 0.4890 -1.9770 0.5590 C.3 1 UNK 0.0206 14 C10 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0891 15 H -8.2740 -0.3780 1.5050 H 1 UNK 0.1273 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 7 8 am 10 8 9 2 11 8 15 1 12 10 11 1 13 10 14 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF04390_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0738 2 C1 -4.7730 -0.5320 -0.3880 C.ar 1 UNK 0.0163 3 C2 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0016 4 C3 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0079 5 C4 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0016 6 C5 -3.8080 0.1460 1.7180 C.ar 1 UNK 0.0163 7 N -6.2260 -0.0350 1.5270 N.am 1 UNK -0.1715 8 C6 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.3247 9 O -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2629 10 N1 -0.0040 0.2500 0.0000 N.3 1 UNK -0.2951 11 C7 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0768 12 C8 -0.5050 -1.9600 -0.6190 C.3 1 UNK 0.0217 13 C9 0.4890 -1.9770 0.5590 C.3 1 UNK 0.0188 14 C10 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0688 15 H 0.0000 1.3500 0.0130 H 1 UNK 0.1235 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 7 8 am 10 8 9 2 11 10 11 1 12 10 15 1 13 10 14 1 14 11 12 1 15 12 13 1 16 13 14 1 @MOLECULE FDBF04390_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0738 2 C1 -4.7730 -0.5320 -0.3880 C.ar 1 UNK 0.0163 3 C2 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0016 4 C3 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0064 5 C4 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0016 6 C5 -3.8080 0.1460 1.7180 C.ar 1 UNK 0.0163 7 N -6.2260 -0.0350 1.5270 N.am 1 UNK -0.1715 8 C6 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.3247 9 O -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2629 10 N1 -0.0040 0.2500 0.0000 N.3 1 UNK -0.2207 11 C7 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0945 12 C8 -0.5050 -1.9600 -0.6190 C.3 1 UNK 0.0230 13 C9 0.4890 -1.9770 0.5590 C.3 1 UNK 0.0149 14 C10 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0513 15 H 1.9700 -0.4200 0.3150 H 1 UNK 0.0499 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 11 1 7 4 5 ar 8 5 6 ar 9 7 8 am 10 8 9 2 11 10 11 1 12 10 14 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 @MOLECULE FDBF04391_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.9700 -3.1590 0.1750 N.3 1 UNK -0.2688 2 C 3.2480 -4.0340 1.1010 C.3 1 UNK 0.0897 3 C1 4.4860 -3.9330 -0.9560 C.3 1 UNK 0.0897 4 S 0.0840 0.8730 -2.0770 S.3 1 UNK -0.1122 5 C2 -0.9830 1.3470 -0.6620 C.3 1 UNK 0.0670 6 C3 -0.2910 1.2410 0.7070 C.3 1 UNK 0.0662 7 C4 0.4550 -0.0700 0.9450 C.2 1 UNK 0.2258 8 O -0.0620 -0.9580 1.6290 O.2 1 UNK -0.2749 9 N1 1.7620 -0.1510 0.4360 N.am 1 UNK -0.2570 10 C5 2.3640 0.8370 -0.4150 C.ar 1 UNK 0.0595 11 C6 1.6820 1.4290 -1.4980 C.ar 1 UNK 0.0389 12 C7 2.3290 2.3980 -2.2850 C.ar 1 UNK 0.0074 13 C8 3.6390 2.7820 -2.0110 C.ar 1 UNK 0.0006 14 C9 4.3280 2.1850 -0.9630 C.ar 1 UNK 0.0013 15 C10 3.7000 1.2150 -0.1790 C.ar 1 UNK 0.0154 16 C11 3.1080 -2.0810 -0.2920 C.3 1 UNK 0.0943 17 C12 2.6070 -1.2570 0.8850 C.3 1 UNK 0.1155 18 H -1.0250 1.3620 1.5170 H 1 UNK 0.0417 @BOND 1 1 3 1 2 1 16 1 3 1 2 1 4 4 11 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 18 1 9 7 9 am 10 7 8 2 11 9 10 1 12 9 17 1 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 16 17 1 @MOLECULE FDBF04391_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.9700 -3.1590 0.1750 N.3 1 UNK -0.2688 2 C 3.2480 -4.0340 1.1010 C.3 1 UNK 0.0897 3 C1 4.4860 -3.9330 -0.9560 C.3 1 UNK 0.0897 4 S 0.0840 0.8730 -2.0770 S.3 1 UNK -0.1171 5 C2 -0.9830 1.3470 -0.6620 C.3 1 UNK 0.0391 6 C3 -0.2910 1.2410 0.7070 C.3 1 UNK 0.0924 7 C4 0.4550 -0.0700 0.9450 C.2 1 UNK 0.2299 8 O -0.0620 -0.9580 1.6290 O.2 1 UNK -0.2745 9 N1 1.7620 -0.1510 0.4360 N.am 1 UNK -0.2567 10 C5 2.3640 0.8370 -0.4150 C.ar 1 UNK 0.0595 11 C6 1.6820 1.4290 -1.4980 C.ar 1 UNK 0.0386 12 C7 2.3290 2.3980 -2.2850 C.ar 1 UNK 0.0074 13 C8 3.6390 2.7820 -2.0110 C.ar 1 UNK 0.0006 14 C9 4.3280 2.1850 -0.9630 C.ar 1 UNK 0.0013 15 C10 3.7000 1.2150 -0.1790 C.ar 1 UNK 0.0154 16 C11 3.1080 -2.0810 -0.2920 C.3 1 UNK 0.0943 17 C12 2.6070 -1.2570 0.8850 C.3 1 UNK 0.1155 18 H -1.9450 0.8180 -0.7210 H 1 UNK 0.0437 @BOND 1 1 3 1 2 1 16 1 3 1 2 1 4 4 11 1 5 4 5 1 6 5 18 1 7 5 6 1 8 6 7 1 9 7 9 am 10 7 8 2 11 9 10 1 12 9 17 1 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 16 17 1 @MOLECULE FDBF04391_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6190 -0.3160 1.7080 C.3 1 UNK 0.1536 2 N -9.7030 -1.0890 1.1350 N.am 1 UNK -0.2761 3 C1 -10.1380 -2.2880 1.8210 C.3 1 UNK 0.0936 4 C2 -9.2830 -2.2680 3.1020 C.3 1 UNK 0.0237 5 C3 -8.4930 -0.9420 3.1120 C.3 1 UNK 0.0310 6 C4 -10.2800 -0.6900 -0.0210 C.2 1 UNK 0.2040 7 O -9.9080 0.3080 -0.6170 O.2 1 UNK -0.2793 8 C5 -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0734 9 C6 -4.7730 -0.5320 -0.3880 C.ar 1 UNK 0.0166 10 C7 -3.4950 -0.6380 -0.9420 C.ar 1 UNK 0.0013 11 C8 -2.3700 -0.3670 -0.1600 C.ar 1 UNK 0.0001 12 C9 -2.5280 0.0260 1.1720 C.ar 1 UNK 0.0013 13 C10 -3.8080 0.1460 1.7180 C.ar 1 UNK 0.0166 14 N1 -6.2260 -0.0350 1.5270 N.am 1 UNK -0.1778 15 C11 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.2636 16 O1 -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2712 17 H -11.1050 -1.2630 -0.4680 H 1 UNK 0.1254 @BOND 1 1 15 1 2 1 2 1 3 1 5 1 4 2 6 am 5 2 3 1 6 3 4 1 7 4 5 1 8 6 7 2 9 6 17 1 10 8 9 ar 11 8 14 1 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 am 18 15 16 2 @MOLECULE FDBF04391_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6190 -0.3160 1.7080 C.3 1 UNK 0.1542 2 N -9.7030 -1.0890 1.1350 N.am 1 UNK -0.2657 3 C1 -10.1380 -2.2880 1.8210 C.3 1 UNK 0.0943 4 C2 -9.2830 -2.2680 3.1020 C.3 1 UNK 0.0237 5 C3 -8.4930 -0.9420 3.1120 C.3 1 UNK 0.0311 6 C4 -10.2800 -0.6900 -0.0210 C.2 1 UNK 0.3032 7 O -9.9080 0.3080 -0.6170 O.2 1 UNK -0.2649 8 C5 -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0734 9 C6 -4.7730 -0.5320 -0.3880 C.ar 1 UNK 0.0160 10 C7 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0070 11 C8 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0450 12 C9 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0070 13 C10 -3.8080 0.1460 1.7180 C.ar 1 UNK 0.0160 14 N1 -6.2260 -0.0350 1.5270 N.am 1 UNK -0.1778 15 C11 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.2636 16 O1 -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2712 17 H -1.3660 -0.4640 -0.6000 H 1 UNK 0.0630 @BOND 1 1 15 1 2 1 2 1 3 1 5 1 4 2 6 am 5 2 3 1 6 3 4 1 7 4 5 1 8 6 7 2 9 8 9 ar 10 8 14 1 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 17 1 15 11 12 ar 16 12 13 ar 17 14 15 am 18 15 16 2 @MOLECULE FDBF04392_H_1 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0731 2 C1 -4.7730 -0.5320 -0.3880 C.ar 1 UNK 0.0163 3 C2 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0013 4 C3 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0043 5 C4 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0013 6 C5 -3.8080 0.1460 1.7180 C.ar 1 UNK 0.0163 7 N -6.2260 -0.0350 1.5270 N.am 1 UNK -0.1826 8 C6 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.2237 9 O -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2774 10 C7 -0.9200 3.7210 -0.7310 C.ar 1 UNK 0.0013 11 C8 -0.9220 2.3240 -0.7490 C.ar 1 UNK 0.0145 12 C9 0.0000 1.6040 0.0160 C.ar 1 UNK 0.0480 13 C10 0.9270 2.3000 0.7980 C.ar 1 UNK 0.0145 14 C11 0.9330 3.6970 0.8140 C.ar 1 UNK 0.0013 15 C12 0.0080 4.4150 0.0510 C.ar 1 UNK 0.0001 16 N1 -0.0040 0.2500 0.0000 N.pl3 1 UNK -0.3054 17 C13 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0953 18 C14 -0.5050 -1.9600 -0.6190 C.3 1 UNK 0.0260 19 C15 0.4890 -1.9770 0.5590 C.3 1 UNK 0.0235 20 C16 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0911 21 H -8.2740 -0.3780 1.5050 H 1 UNK 0.1273 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 17 1 7 4 5 ar 8 5 6 ar 9 7 8 am 10 8 9 2 11 8 21 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 16 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 16 17 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 20 1 @MOLECULE FDBF04392_H_2 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0738 2 C1 -4.7730 -0.5320 -0.3880 C.ar 1 UNK 0.0163 3 C2 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0013 4 C3 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0043 5 C4 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0013 6 C5 -3.8080 0.1460 1.7180 C.ar 1 UNK 0.0163 7 N -6.2260 -0.0350 1.5270 N.am 1 UNK -0.1715 8 C6 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.3247 9 O -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2629 10 C7 -0.9200 3.7210 -0.7310 C.ar 1 UNK -0.0071 11 C8 -0.9220 2.3240 -0.7490 C.ar 1 UNK 0.0139 12 C9 0.0000 1.6040 0.0160 C.ar 1 UNK 0.0480 13 C10 0.9270 2.3000 0.7980 C.ar 1 UNK 0.0139 14 C11 0.9330 3.6970 0.8140 C.ar 1 UNK -0.0071 15 C12 0.0080 4.4150 0.0510 C.ar 1 UNK -0.0450 16 N1 -0.0040 0.2500 0.0000 N.pl3 1 UNK -0.3054 17 C13 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0953 18 C14 -0.5050 -1.9600 -0.6190 C.3 1 UNK 0.0260 19 C15 0.4890 -1.9770 0.5590 C.3 1 UNK 0.0235 20 C16 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0911 21 H 0.0000 5.5150 0.0550 H 1 UNK 0.0630 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 17 1 7 4 5 ar 8 5 6 ar 9 7 8 am 10 8 9 2 11 10 11 ar 12 10 15 ar 13 11 12 ar 14 12 16 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 21 1 19 16 17 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 20 1 @MOLECULE FDBF04392_H_3 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0738 2 C1 -4.7730 -0.5320 -0.3880 C.ar 1 UNK 0.0163 3 C2 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0013 4 C3 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0043 5 C4 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0013 6 C5 -3.8080 0.1460 1.7180 C.ar 1 UNK 0.0163 7 N -6.2260 -0.0350 1.5270 N.am 1 UNK -0.1715 8 C6 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.3247 9 O -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2629 10 C7 -0.9200 3.7210 -0.7310 C.ar 1 UNK 0.0013 11 C8 -0.9220 2.3240 -0.7490 C.ar 1 UNK 0.0145 12 C9 0.0000 1.6040 0.0160 C.ar 1 UNK 0.0477 13 C10 0.9270 2.3000 0.7980 C.ar 1 UNK 0.0145 14 C11 0.9330 3.6970 0.8140 C.ar 1 UNK 0.0013 15 C12 0.0080 4.4150 0.0510 C.ar 1 UNK 0.0001 16 N1 -0.0040 0.2500 0.0000 N.pl3 1 UNK -0.3106 17 C13 -0.9770 -0.5010 -0.7710 C.3 1 UNK 0.0950 18 C14 -0.5050 -1.9600 -0.6190 C.3 1 UNK 0.0256 19 C15 0.4890 -1.9770 0.5590 C.3 1 UNK 0.0175 20 C16 0.9660 -0.5250 0.7510 C.3 1 UNK 0.0510 21 H 1.9700 -0.4200 0.3150 H 1 UNK 0.0524 @BOND 1 1 2 ar 2 1 7 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 17 1 7 4 5 ar 8 5 6 ar 9 7 8 am 10 8 9 2 11 10 11 ar 12 10 15 ar 13 11 12 ar 14 12 16 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 16 17 1 19 16 20 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 @MOLECULE FDBF04394_H_1 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6190 -0.3160 1.7080 C.3 1 UNK 0.1538 2 N -9.7030 -1.0890 1.1350 N.am 1 UNK -0.2732 3 C1 -10.1380 -2.2880 1.8210 C.3 1 UNK 0.0939 4 C2 -9.2830 -2.2680 3.1020 C.3 1 UNK 0.0237 5 C3 -8.4930 -0.9420 3.1120 C.3 1 UNK 0.0310 6 C4 -10.2800 -0.6900 -0.0210 C.2 1 UNK 0.2217 7 O -9.9080 0.3080 -0.6170 O.2 1 UNK -0.2752 8 C5 -11.4100 -1.4750 -0.6340 C.3 1 UNK 0.0593 9 C6 -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0734 10 C7 -4.7730 -0.5320 -0.3880 C.ar 1 UNK 0.0166 11 C8 -3.4950 -0.6380 -0.9420 C.ar 1 UNK 0.0013 12 C9 -2.3700 -0.3670 -0.1600 C.ar 1 UNK 0.0001 13 C10 -2.5280 0.0260 1.1720 C.ar 1 UNK 0.0013 14 C11 -3.8080 0.1460 1.7180 C.ar 1 UNK 0.0166 15 N1 -6.2260 -0.0350 1.5270 N.am 1 UNK -0.1778 16 C12 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.2636 17 O1 -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2712 18 H -12.3960 -1.2360 -0.2100 H 1 UNK 0.0409 @BOND 1 1 16 1 2 1 2 1 3 1 5 1 4 2 6 am 5 2 3 1 6 3 4 1 7 4 5 1 8 6 8 1 9 6 7 2 10 8 18 1 11 9 10 ar 12 9 15 1 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 am 19 16 17 2 @MOLECULE FDBF04394_H_2 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6190 -0.3160 1.7080 C.3 1 UNK 0.1538 2 N -9.7030 -1.0890 1.1350 N.am 1 UNK -0.2732 3 C1 -10.1380 -2.2880 1.8210 C.3 1 UNK 0.0939 4 C2 -9.2830 -2.2680 3.1020 C.3 1 UNK 0.0237 5 C3 -8.4930 -0.9420 3.1120 C.3 1 UNK 0.0310 6 C4 -10.2800 -0.6900 -0.0210 C.2 1 UNK 0.2217 7 O -9.9080 0.3080 -0.6170 O.2 1 UNK -0.2752 8 C5 -11.4100 -1.4750 -0.6340 C.3 1 UNK 0.0593 9 C6 -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0734 10 C7 -4.7730 -0.5320 -0.3880 C.ar 1 UNK 0.0166 11 C8 -3.4950 -0.6380 -0.9420 C.ar 1 UNK 0.0013 12 C9 -2.3700 -0.3670 -0.1600 C.ar 1 UNK 0.0001 13 C10 -2.5280 0.0260 1.1720 C.ar 1 UNK 0.0013 14 C11 -3.8080 0.1460 1.7180 C.ar 1 UNK 0.0166 15 N1 -6.2260 -0.0350 1.5270 N.am 1 UNK -0.1778 16 C12 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.2636 17 O1 -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2712 18 H -11.2090 -2.5570 -0.6390 H 1 UNK 0.0409 @BOND 1 1 16 1 2 1 2 1 3 1 5 1 4 2 6 am 5 2 3 1 6 3 4 1 7 4 5 1 8 6 8 1 9 6 7 2 10 8 18 1 11 9 10 ar 12 9 15 1 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 15 16 am 19 16 17 2 @MOLECULE FDBF04394_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.6190 -0.3160 1.7080 C.3 1 UNK 0.1539 2 N -9.7030 -1.0890 1.1350 N.am 1 UNK -0.2729 3 C1 -10.1380 -2.2880 1.8210 C.3 1 UNK 0.0939 4 C2 -9.2830 -2.2680 3.1020 C.3 1 UNK 0.0237 5 C3 -8.4930 -0.9420 3.1120 C.3 1 UNK 0.0310 6 C4 -10.2800 -0.6900 -0.0210 C.2 1 UNK 0.2264 7 O -9.9080 0.3080 -0.6170 O.2 1 UNK -0.2748 8 C5 -11.4100 -1.4750 -0.6340 C.3 1 UNK 0.0948 9 C6 -4.9360 -0.1430 0.9450 C.ar 1 UNK 0.0734 10 C7 -4.7730 -0.5320 -0.3880 C.ar 1 UNK 0.0160 11 C8 -3.4950 -0.6380 -0.9420 C.ar 1 UNK -0.0070 12 C9 -2.3700 -0.3670 -0.1600 C.ar 1 UNK -0.0450 13 C10 -2.5280 0.0260 1.1720 C.ar 1 UNK -0.0070 14 C11 -3.8080 0.1460 1.7180 C.ar 1 UNK 0.0160 15 N1 -6.2260 -0.0350 1.5270 N.am 1 UNK -0.1778 16 C12 -7.3370 -0.5450 0.9540 C.2 1 UNK 0.2636 17 O1 -7.3530 -1.1620 -0.0990 O.2 1 UNK -0.2712 18 H -1.3660 -0.4640 -0.6000 H 1 UNK 0.0630 @BOND 1 1 16 1 2 1 2 1 3 1 5 1 4 2 6 am 5 2 3 1 6 3 4 1 7 4 5 1 8 6 8 1 9 6 7 2 10 9 10 ar 11 9 15 1 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 18 1 16 12 13 ar 17 13 14 ar 18 15 16 am 19 16 17 2 @MOLECULE FDBF04395_H_1 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7490 0.2760 0.4780 C.3 1 UNK -0.0003 2 C1 -0.9710 -0.1080 1.7560 C.3 1 UNK 0.0267 3 C2 0.1340 0.9540 1.9200 C.3 1 UNK 0.1532 4 N -0.4100 2.0400 1.1280 N.am 1 UNK -0.2733 5 C3 -1.6230 1.8070 0.3700 C.3 1 UNK 0.0896 6 C4 0.2420 3.2210 1.0400 C.2 1 UNK 0.2259 7 O 1.2500 3.4700 1.6820 O.2 1 UNK -0.2749 8 C5 -0.2990 4.2520 0.0870 C.3 1 UNK 0.0853 9 C6 0.6820 5.4140 -0.1680 C.3 1 UNK 0.0096 10 C7 1.9600 4.8820 -0.8470 C.3 1 UNK 0.0005 11 C8 1.6140 4.2870 -2.2260 C.3 1 UNK 0.0004 12 C9 2.8610 3.6190 -2.8360 C.3 1 UNK 0.0047 13 C10 3.0620 2.2180 -2.2290 C.3 1 UNK 0.0257 14 C11 4.5330 1.9310 -2.1200 C.2 1 UNK -0.0307 15 C12 5.1490 1.8560 -0.9360 C.2 1 UNK -0.0293 16 C13 4.3930 2.0540 0.3460 C.3 1 UNK 0.0434 17 C14 3.8020 0.8050 1.0250 C.3 1 UNK 0.0997 18 N1 2.5590 1.0510 1.7360 N.am 1 UNK -0.2055 19 C15 1.4150 0.5100 1.2680 C.2 1 UNK 0.2594 20 O1 1.3760 -0.2880 0.3460 O.2 1 UNK -0.2716 21 C16 5.0650 1.4690 1.6060 C.3 1 UNK 0.0280 22 H -1.2490 -0.1470 -0.4060 H 1 UNK 0.0333 @BOND 1 1 22 1 2 1 5 1 3 1 2 1 4 2 3 1 5 3 4 1 6 3 19 1 7 4 5 1 8 4 6 am 9 6 8 1 10 6 7 2 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 2 18 15 16 1 19 16 17 1 20 16 21 1 21 17 21 1 22 17 18 1 23 18 19 am 24 19 20 2 @MOLECULE FDBF04395_H_2 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7490 0.2760 0.4780 C.3 1 UNK 0.0237 2 C1 -0.9710 -0.1080 1.7560 C.3 1 UNK 0.0310 3 C2 0.1340 0.9540 1.9200 C.3 1 UNK 0.1535 4 N -0.4100 2.0400 1.1280 N.am 1 UNK -0.2732 5 C3 -1.6230 1.8070 0.3700 C.3 1 UNK 0.0939 6 C4 0.2420 3.2210 1.0400 C.2 1 UNK 0.2215 7 O 1.2500 3.4700 1.6820 O.2 1 UNK -0.2752 8 C5 -0.2990 4.2520 0.0870 C.3 1 UNK 0.0547 9 C6 0.6820 5.4140 -0.1680 C.3 1 UNK 0.0048 10 C7 1.9600 4.8820 -0.8470 C.3 1 UNK 0.0002 11 C8 1.6140 4.2870 -2.2260 C.3 1 UNK 0.0003 12 C9 2.8610 3.6190 -2.8360 C.3 1 UNK 0.0047 13 C10 3.0620 2.2180 -2.2290 C.3 1 UNK 0.0257 14 C11 4.5330 1.9310 -2.1200 C.2 1 UNK -0.0307 15 C12 5.1490 1.8560 -0.9360 C.2 1 UNK -0.0293 16 C13 4.3930 2.0540 0.3460 C.3 1 UNK 0.0434 17 C14 3.8020 0.8050 1.0250 C.3 1 UNK 0.0997 18 N1 2.5590 1.0510 1.7360 N.am 1 UNK -0.2055 19 C15 1.4150 0.5100 1.2680 C.2 1 UNK 0.2594 20 O1 1.3760 -0.2880 0.3460 O.2 1 UNK -0.2716 21 C16 5.0650 1.4690 1.6060 C.3 1 UNK 0.0280 22 H -1.2760 4.6250 0.4310 H 1 UNK 0.0408 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 19 1 6 4 5 1 7 4 6 am 8 6 8 1 9 6 7 2 10 8 9 1 11 8 22 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 2 18 15 16 1 19 16 17 1 20 16 21 1 21 17 21 1 22 17 18 1 23 18 19 am 24 19 20 2 @MOLECULE FDBF04395_H_3 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7490 0.2760 0.4780 C.3 1 UNK 0.0237 2 C1 -0.9710 -0.1080 1.7560 C.3 1 UNK 0.0310 3 C2 0.1340 0.9540 1.9200 C.3 1 UNK 0.1535 4 N -0.4100 2.0400 1.1280 N.am 1 UNK -0.2730 5 C3 -1.6230 1.8070 0.3700 C.3 1 UNK 0.0939 6 C4 0.2420 3.2210 1.0400 C.2 1 UNK 0.2259 7 O 1.2500 3.4700 1.6820 O.2 1 UNK -0.2749 8 C5 -0.2990 4.2520 0.0870 C.3 1 UNK 0.0853 9 C6 0.6820 5.4140 -0.1680 C.3 1 UNK 0.0096 10 C7 1.9600 4.8820 -0.8470 C.3 1 UNK 0.0005 11 C8 1.6140 4.2870 -2.2260 C.3 1 UNK 0.0004 12 C9 2.8610 3.6190 -2.8360 C.3 1 UNK 0.0047 13 C10 3.0620 2.2180 -2.2290 C.3 1 UNK 0.0257 14 C11 4.5330 1.9310 -2.1200 C.2 1 UNK -0.0307 15 C12 5.1490 1.8560 -0.9360 C.2 1 UNK -0.0296 16 C13 4.3930 2.0540 0.3460 C.3 1 UNK 0.0378 17 C14 3.8020 0.8050 1.0250 C.3 1 UNK 0.0643 18 N1 2.5590 1.0510 1.7360 N.am 1 UNK -0.2111 19 C15 1.4150 0.5100 1.2680 C.2 1 UNK 0.2591 20 O1 1.3760 -0.2880 0.3460 O.2 1 UNK -0.2716 21 C16 5.0650 1.4690 1.6060 C.3 1 UNK 0.0220 22 H 3.9700 -0.1960 0.6010 H 1 UNK 0.0534 @BOND 1 1 5 1 2 1 2 1 3 2 3 1 4 3 4 1 5 3 19 1 6 4 5 1 7 4 6 am 8 6 8 1 9 6 7 2 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 2 17 15 16 1 18 16 17 1 19 16 21 1 20 17 22 1 21 17 21 1 22 17 18 1 23 18 19 am 24 19 20 2 @MOLECULE FDBF04396_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1250 -2.2120 -0.8620 C.ar 1 UNK 0.1439 2 C1 1.0700 -2.8600 -0.5660 C.ar 1 UNK 0.0372 3 C2 1.0610 -4.2210 -0.2600 C.ar 1 UNK 0.0031 4 C3 -0.1420 -4.9260 -0.2520 C.ar 1 UNK 0.0002 5 C4 -1.3370 -4.2700 -0.5490 C.ar 1 UNK 0.0031 6 C5 -1.3290 -2.9090 -0.8550 C.ar 1 UNK 0.0372 7 P 1.2060 0.0590 -1.2080 P.3 1 UNK 0.2517 8 O -0.1160 -0.8760 -1.1620 O.3 1 UNK -0.4453 9 O1 2.1690 -0.3960 -2.2740 O.3 1 UNK -0.1670 10 H 1.5830 0.1730 -0.1810 H 1 UNK 0.1358 @BOND 1 1 8 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 9 1 9 7 8 1 10 7 10 1 @MOLECULE FDBF04397_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4900 1.6500 -1.6570 C.3 1 UNK 0.0683 2 C1 -0.1250 -2.2120 -0.8620 C.ar 1 UNK 0.1441 3 C2 1.0700 -2.8600 -0.5660 C.ar 1 UNK 0.0373 4 C3 1.0610 -4.2210 -0.2600 C.ar 1 UNK 0.0031 5 C4 -0.1420 -4.9260 -0.2520 C.ar 1 UNK 0.0002 6 C5 -1.3370 -4.2700 -0.5490 C.ar 1 UNK 0.0031 7 C6 -1.3290 -2.9090 -0.8550 C.ar 1 UNK 0.0373 8 P 1.2060 0.0590 -1.2080 P.3 1 UNK 0.2708 9 O -0.1160 -0.8760 -1.1620 O.3 1 UNK -0.4432 10 O1 2.1690 -0.3960 -2.2740 O.3 1 UNK -0.1630 11 H -0.3170 1.8270 -0.9300 H 1 UNK 0.0421 @BOND 1 1 8 1 2 1 11 1 3 2 9 1 4 2 7 ar 5 2 3 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 10 1 11 8 9 1 @MOLECULE FDBF04398_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4900 1.6500 -1.6570 C.3 1 UNK 0.1068 2 C1 -0.1250 -2.2120 -0.8620 C.ar 1 UNK 0.1444 3 C2 1.0700 -2.8600 -0.5660 C.ar 1 UNK 0.0373 4 C3 1.0610 -4.2210 -0.2600 C.ar 1 UNK 0.0031 5 C4 -0.1420 -4.9260 -0.2520 C.ar 1 UNK 0.0002 6 C5 -1.3370 -4.2700 -0.5490 C.ar 1 UNK 0.0031 7 C6 -1.3290 -2.9090 -0.8550 C.ar 1 UNK 0.0373 8 P 1.2060 0.0590 -1.2080 P.3 1 UNK 0.2478 9 O -0.1160 -0.8760 -1.1620 O.3 1 UNK -0.4421 10 O1 2.1690 -0.3960 -2.2740 O.2 1 UNK -0.2799 11 H 1.5830 0.1730 -0.1810 H 1 UNK 0.1420 @BOND 1 1 8 1 2 2 9 1 3 2 7 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 10 2 10 8 9 1 11 8 11 1 @MOLECULE FDBF04398_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4900 1.6500 -1.6570 C.3 1 UNK 0.0924 2 N 1.7740 0.2300 0.3380 N.3 1 UNK -0.0354 3 C1 -0.1250 -2.2120 -0.8620 C.ar 1 UNK 0.1459 4 C2 1.0700 -2.8600 -0.5660 C.ar 1 UNK 0.0373 5 C3 1.0610 -4.2210 -0.2600 C.ar 1 UNK 0.0031 6 C4 -0.1420 -4.9260 -0.2520 C.ar 1 UNK 0.0002 7 C5 -1.3370 -4.2700 -0.5490 C.ar 1 UNK 0.0031 8 C6 -1.3290 -2.9090 -0.8550 C.ar 1 UNK 0.0373 9 P 1.2060 0.0590 -1.2080 P.3 1 UNK 0.3565 10 O -0.1160 -0.8760 -1.1620 O.3 1 UNK -0.4289 11 O1 2.1690 -0.3960 -2.2740 O.2 1 UNK -0.2558 12 H -0.3170 1.8270 -0.9300 H 1 UNK 0.0443 @BOND 1 1 9 1 2 1 12 1 3 2 9 1 4 3 10 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 11 2 12 9 10 1 @MOLECULE FDBF04398_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4900 1.6500 -1.6570 C.3 1 UNK 0.1294 2 N 1.7740 0.2300 0.3380 N.3 1 UNK -0.1637 3 C1 -0.1250 -2.2120 -0.8620 C.ar 1 UNK 0.1458 4 C2 1.0700 -2.8600 -0.5660 C.ar 1 UNK 0.0373 5 C3 1.0610 -4.2210 -0.2600 C.ar 1 UNK 0.0031 6 C4 -0.1420 -4.9260 -0.2520 C.ar 1 UNK 0.0002 7 C5 -1.3370 -4.2700 -0.5490 C.ar 1 UNK 0.0031 8 C6 -1.3290 -2.9090 -0.8550 C.ar 1 UNK 0.0373 9 P 1.2060 0.0590 -1.2080 P.3 1 UNK 0.3419 10 O -0.1160 -0.8760 -1.1620 O.3 1 UNK -0.4296 11 O1 2.1690 -0.3960 -2.2740 O.2 1 UNK -0.2571 12 H 2.6840 0.8230 0.5160 H 1 UNK 0.1520 @BOND 1 1 9 1 2 2 9 1 3 2 12 1 4 3 10 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 11 2 12 9 10 1 @MOLECULE FDBF04399_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4900 1.6500 -1.6570 C.3 1 UNK 0.0804 2 N 1.7740 0.2300 0.3380 N.3 1 UNK -0.1447 3 P 1.2060 0.0590 -1.2080 P.3 1 UNK 0.3216 4 O -0.1160 -0.8760 -1.1620 O.3 1 UNK -0.1506 5 O1 2.1690 -0.3960 -2.2740 O.2 1 UNK -0.2689 6 C1 2.9760 1.0130 0.5730 C.3 1 UNK 0.0983 7 C2 2.9280 1.6250 1.9660 C.3 1 UNK 0.0208 8 H -0.3170 1.8270 -0.9300 H 1 UNK 0.0431 @BOND 1 1 3 1 2 1 8 1 3 2 3 1 4 2 6 1 5 3 5 2 6 3 4 1 7 6 7 1 @MOLECULE FDBF04399_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4900 1.6500 -1.6570 C.3 1 UNK 0.1155 2 N 1.7740 0.2300 0.3380 N.3 1 UNK -0.1464 3 P 1.2060 0.0590 -1.2080 P.3 1 UNK 0.2955 4 O -0.1160 -0.8760 -1.1620 O.3 1 UNK -0.3314 5 O1 2.1690 -0.3960 -2.2740 O.2 1 UNK -0.2711 6 C1 2.9760 1.0130 0.5730 C.3 1 UNK 0.0982 7 C2 2.9280 1.6250 1.9660 C.3 1 UNK 0.0208 8 H -0.1230 -1.9490 -0.9200 H 1 UNK 0.2189 @BOND 1 1 3 1 2 2 3 1 3 2 6 1 4 3 5 2 5 3 4 1 6 4 8 1 7 6 7 1 @MOLECULE FDBF04399_H_3 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4900 1.6500 -1.6570 C.3 1 UNK 0.1179 2 N 1.7740 0.2300 0.3380 N.3 1 UNK -0.1502 3 P 1.2060 0.0590 -1.2080 P.3 1 UNK 0.3260 4 O -0.1160 -0.8760 -1.1620 O.3 1 UNK -0.1503 5 O1 2.1690 -0.3960 -2.2740 O.2 1 UNK -0.2686 6 C1 2.9760 1.0130 0.5730 C.3 1 UNK 0.0600 7 C2 2.9280 1.6250 1.9660 C.3 1 UNK 0.0147 8 H 3.8450 0.3460 0.4720 H 1 UNK 0.0504 @BOND 1 1 3 1 2 2 3 1 3 2 6 1 4 3 5 2 5 3 4 1 6 6 8 1 7 6 7 1 @MOLECULE FDBF04401_H_1 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.3330 -9.9300 -1.0870 C.3 1 UNK 0.1220 2 C1 14.9410 -11.2350 -0.2730 C.3 1 UNK 0.1220 3 O 14.2230 -10.0290 -0.2340 O.3 1 UNK -0.3580 4 C2 16.0610 -11.3260 0.7890 C.3 1 UNK -0.0205 5 N 16.5390 -9.9440 1.0170 N.4 1 UNK 0.3932 6 C3 16.6100 -9.4360 -0.3710 C.3 1 UNK -0.0205 7 C4 17.7880 -10.0740 -1.1420 C.3 1 UNK 0.0258 8 C5 18.2970 -11.3810 -0.4860 C.3 1 UNK 0.1647 9 C6 17.1680 -12.2100 0.1670 C.3 1 UNK 0.0258 10 C7 17.8130 -9.8600 1.7570 C.3 1 UNK -0.0954 11 C8 15.5920 -9.1610 1.8350 C.3 1 UNK -0.0954 12 O1 19.0150 -12.1870 -1.4320 O.3 1 UNK -0.4551 13 C9 20.1660 -11.6380 -1.8450 C.2 1 UNK 0.2949 14 O2 20.8340 -12.1970 -2.7000 O.2 1 UNK -0.2546 15 H 20.5040 -10.6860 -1.4110 H 1 UNK 0.1512 @BOND 1 1 6 1 2 1 2 1 3 1 3 1 4 2 3 1 5 2 4 1 6 4 9 1 7 4 5 1 8 5 6 1 9 5 10 1 10 5 11 1 11 6 7 1 12 7 8 1 13 8 12 1 14 8 9 1 15 12 13 1 16 13 14 2 17 13 15 1 @MOLECULE FDBF04401_H_2 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5820 1.2420 -0.7770 O.3 1 UNK -0.4551 2 C 5.5020 1.7550 0.0490 C.2 1 UNK 0.2949 3 O1 5.2490 2.1870 1.1640 O.2 1 UNK -0.2546 4 O2 -0.3160 1.3510 1.3250 O.3 1 UNK -0.3580 5 C1 0.6620 0.5220 0.7560 C.3 1 UNK 0.1220 6 C2 0.8300 0.7350 -0.7670 C.3 1 UNK -0.0205 7 N 0.5650 2.1640 -1.0190 N.4 1 UNK 0.3932 8 C3 1.0540 2.6200 -2.3320 C.3 1 UNK -0.0954 9 C4 -0.8800 2.4480 -1.0160 C.3 1 UNK -0.0954 10 C5 1.2420 2.8240 0.1130 C.3 1 UNK -0.0205 11 C6 0.9470 1.9620 1.3630 C.3 1 UNK 0.1220 12 C7 2.7680 2.7670 -0.1340 C.3 1 UNK 0.0258 13 C8 3.2550 1.3000 -0.2350 C.3 1 UNK 0.1647 14 C9 2.3100 0.4460 -1.1110 C.3 1 UNK 0.0258 15 H 6.5310 1.7670 -0.3410 H 1 UNK 0.1512 @BOND 1 1 13 1 2 1 2 1 3 2 15 1 4 2 3 2 5 4 5 1 6 4 11 1 7 5 6 1 8 5 11 1 9 6 14 1 10 6 7 1 11 7 8 1 12 7 9 1 13 7 10 1 14 10 12 1 15 10 11 1 16 12 13 1 17 13 14 1 @MOLECULE FDBF04401_H_3 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1647 2 C1 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0258 3 C2 16.6770 -4.9700 -0.6060 C.3 1 UNK -0.0205 4 C3 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1220 5 C4 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1220 6 C5 16.0320 -7.0350 0.1350 C.3 1 UNK -0.0205 7 C6 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0258 8 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.3932 9 C7 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0954 10 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3580 11 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4551 12 C8 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.2949 13 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2546 14 C9 18.3630 -6.3810 0.3670 C.3 1 UNK -0.0954 15 H 11.6020 -3.2830 0.3440 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 10 1 8 4 5 1 9 5 10 1 10 5 6 1 11 6 8 1 12 6 7 1 13 8 14 1 14 8 9 1 15 11 12 1 16 12 13 2 17 12 15 1 @MOLECULE FDBF04401_H_4 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1655 2 C1 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0258 3 C2 16.6770 -4.9700 -0.6060 C.3 1 UNK -0.0208 4 C3 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1220 5 C4 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1220 6 C5 16.0320 -7.0350 0.1350 C.3 1 UNK -0.0208 7 C6 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0258 8 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.3919 9 C7 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0958 10 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3580 11 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4449 12 C8 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.4180 13 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2376 14 C9 18.3630 -6.3810 0.3670 C.3 1 UNK -0.0999 15 H 18.5780 -7.2360 1.0260 H 1 UNK 0.0068 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 10 1 8 4 5 1 9 5 10 1 10 5 6 1 11 6 8 1 12 6 7 1 13 8 14 1 14 8 9 1 15 11 12 1 16 12 13 2 17 14 15 1 @MOLECULE FDBF04401_H_5 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1647 2 C1 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0258 3 C2 16.6770 -4.9700 -0.6060 C.3 1 UNK -0.0204 4 C3 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1220 5 C4 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1220 6 C5 16.0320 -7.0350 0.1350 C.3 1 UNK -0.0204 7 C6 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0258 8 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.3946 9 C7 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0953 10 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3580 11 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4551 12 C8 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.2949 13 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2546 14 C9 18.6640 -7.5790 1.2900 C.3 1 UNK -0.0244 15 C10 18.3630 -6.3810 0.3670 C.3 1 UNK -0.0728 16 H 11.6020 -3.2830 0.3440 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 10 1 8 4 5 1 9 5 10 1 10 5 6 1 11 6 8 1 12 6 7 1 13 8 15 1 14 8 9 1 15 11 12 1 16 12 13 2 17 12 16 1 18 14 15 1 @MOLECULE FDBF04401_H_6 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1655 2 C1 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0258 3 C2 16.6770 -4.9700 -0.6060 C.3 1 UNK -0.0204 4 C3 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1220 5 C4 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1220 6 C5 16.0320 -7.0350 0.1350 C.3 1 UNK -0.0204 7 C6 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0258 8 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.3944 9 C7 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0954 10 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3580 11 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4449 12 C8 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.4180 13 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2376 14 C9 18.6640 -7.5790 1.2900 C.3 1 UNK -0.0487 15 C10 18.3630 -6.3810 0.3670 C.3 1 UNK -0.0773 16 H 19.0510 -7.2150 2.2540 H 1 UNK 0.0291 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 10 1 8 4 5 1 9 5 10 1 10 5 6 1 11 6 8 1 12 6 7 1 13 8 15 1 14 8 9 1 15 11 12 1 16 12 13 2 17 14 15 1 18 14 16 1 @MOLECULE FDBF04401_H_7 14 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1714 2 C1 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0621 3 C2 16.6770 -4.9700 -0.6060 C.3 1 UNK 0.0910 4 C3 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1581 5 C4 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1581 6 C5 16.0320 -7.0350 0.1350 C.3 1 UNK 0.0910 7 C6 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0621 8 N 16.9590 -5.9390 0.4670 N.3 1 UNK -0.2694 9 C7 16.7450 -5.3730 1.8120 C.3 1 UNK 0.0897 10 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3509 11 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4548 12 C8 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.2949 13 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2546 14 H 11.6020 -3.2830 0.3440 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 10 1 8 4 5 1 9 5 10 1 10 5 6 1 11 6 8 1 12 6 7 1 13 8 9 1 14 11 12 1 15 12 13 2 16 12 14 1 @MOLECULE FDBF04401_H_8 14 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1655 2 C1 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0252 3 C2 16.6770 -4.9700 -0.6060 C.3 1 UNK -0.0242 4 C3 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1215 5 C4 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1215 6 C5 16.0320 -7.0350 0.1350 C.3 1 UNK -0.0242 7 C6 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0252 8 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.3916 9 C7 16.7450 -5.3730 1.8120 C.3 1 UNK -0.1003 10 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3581 11 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4449 12 C8 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.4180 13 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2376 14 H 18.0060 -6.2690 0.3930 H 1 UNK -0.0794 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 2 3 1 5 3 4 1 6 3 8 1 7 4 10 1 8 4 5 1 9 5 10 1 10 5 6 1 11 6 8 1 12 6 7 1 13 8 14 1 14 8 9 1 15 11 12 1 16 12 13 2 @MOLECULE FDBF04403_H_10 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.2930 -3.1080 0.5390 C.3 1 UNK 0.1212 2 C1 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1650 3 C2 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0258 4 C3 16.6770 -4.9700 -0.6060 C.3 1 UNK -0.0204 5 C4 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1220 6 C5 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1220 7 C6 16.0320 -7.0350 0.1350 C.3 1 UNK -0.0204 8 C7 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0258 9 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.3944 10 C8 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0954 11 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3580 12 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4524 13 C9 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.3174 14 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2501 15 C10 18.6640 -7.5790 1.2900 C.3 1 UNK -0.0487 16 C11 18.3630 -6.3810 0.3670 C.3 1 UNK -0.0773 17 H 19.0510 -7.2150 2.2540 H 1 UNK 0.0291 @BOND 1 1 13 1 2 2 3 1 3 2 8 1 4 2 12 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 11 1 9 5 6 1 10 6 11 1 11 6 7 1 12 7 9 1 13 7 8 1 14 9 16 1 15 9 10 1 16 12 13 1 17 13 14 2 18 15 16 1 19 15 17 1 @MOLECULE FDBF04403_H_1 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 20.6290 -10.3320 -1.2500 C.3 1 UNK 0.0837 2 C1 15.3330 -9.9300 -1.0870 C.3 1 UNK 0.1220 3 C2 14.9410 -11.2350 -0.2730 C.3 1 UNK 0.1220 4 O 14.2230 -10.0290 -0.2340 O.3 1 UNK -0.3580 5 C3 16.0610 -11.3260 0.7890 C.3 1 UNK -0.0205 6 N 16.5390 -9.9440 1.0170 N.4 1 UNK 0.3932 7 C4 16.6100 -9.4360 -0.3710 C.3 1 UNK -0.0205 8 C5 17.7880 -10.0740 -1.1420 C.3 1 UNK 0.0258 9 C6 18.2970 -11.3810 -0.4860 C.3 1 UNK 0.1650 10 C7 17.1680 -12.2100 0.1670 C.3 1 UNK 0.0258 11 C8 17.8130 -9.8600 1.7570 C.3 1 UNK -0.0954 12 C9 15.5920 -9.1610 1.8350 C.3 1 UNK -0.0954 13 O1 19.0150 -12.1870 -1.4320 O.3 1 UNK -0.4526 14 C10 20.1660 -11.6380 -1.8450 C.2 1 UNK 0.3125 15 O2 20.8340 -12.1970 -2.7000 O.2 1 UNK -0.2505 16 H 21.4720 -10.5160 -0.5680 H 1 UNK 0.0430 @BOND 1 1 14 1 2 1 16 1 3 2 7 1 4 2 3 1 5 2 4 1 6 3 4 1 7 3 5 1 8 5 10 1 9 5 6 1 10 6 7 1 11 6 11 1 12 6 12 1 13 7 8 1 14 8 9 1 15 9 13 1 16 9 10 1 17 13 14 1 18 14 15 2 @MOLECULE FDBF04403_H_2 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.2930 -3.1080 0.5390 C.3 1 UNK 0.0837 2 C1 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1717 3 C2 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0622 4 C3 16.6770 -4.9700 -0.6060 C.3 1 UNK 0.0910 5 C4 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1581 6 C5 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1581 7 C6 16.0320 -7.0350 0.1350 C.3 1 UNK 0.0910 8 C7 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0622 9 N 16.9590 -5.9390 0.4670 N.3 1 UNK -0.2694 10 C8 16.7450 -5.3730 1.8120 C.3 1 UNK 0.0897 11 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3509 12 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4524 13 C9 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.3125 14 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2505 15 H 10.4510 -3.8070 0.6430 H 1 UNK 0.0430 @BOND 1 1 13 1 2 1 15 1 3 2 3 1 4 2 8 1 5 2 12 1 6 3 4 1 7 4 5 1 8 4 9 1 9 5 11 1 10 5 6 1 11 6 11 1 12 6 7 1 13 7 9 1 14 7 8 1 15 9 10 1 16 12 13 1 17 13 14 2 @MOLECULE FDBF04403_H_3 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.2930 -3.1080 0.5390 C.3 1 UNK 0.0837 2 C1 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1717 3 C2 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0622 4 C3 16.6770 -4.9700 -0.6060 C.3 1 UNK 0.0910 5 C4 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1581 6 C5 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1581 7 C6 16.0320 -7.0350 0.1350 C.3 1 UNK 0.0910 8 C7 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0622 9 N 16.9590 -5.9390 0.4670 N.3 1 UNK -0.2694 10 C8 16.7450 -5.3730 1.8120 C.3 1 UNK 0.0897 11 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3509 12 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4524 13 C9 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.3125 14 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2505 15 H 10.9630 -2.1820 0.0450 H 1 UNK 0.0430 @BOND 1 1 13 1 2 1 15 1 3 2 3 1 4 2 8 1 5 2 12 1 6 3 4 1 7 4 5 1 8 4 9 1 9 5 11 1 10 5 6 1 11 6 11 1 12 6 7 1 13 7 9 1 14 7 8 1 15 9 10 1 16 12 13 1 17 13 14 2 @MOLECULE FDBF04403_H_4 15 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.2930 -3.1080 0.5390 C.3 1 UNK 0.1212 2 C1 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1649 3 C2 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0252 4 C3 16.6770 -4.9700 -0.6060 C.3 1 UNK -0.0242 5 C4 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1215 6 C5 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1215 7 C6 16.0320 -7.0350 0.1350 C.3 1 UNK -0.0242 8 C7 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0252 9 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.3916 10 C8 16.7450 -5.3730 1.8120 C.3 1 UNK -0.1003 11 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3581 12 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4524 13 C9 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.3174 14 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2501 15 H 18.0060 -6.2690 0.3930 H 1 UNK -0.0794 @BOND 1 1 13 1 2 2 3 1 3 2 8 1 4 2 12 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 11 1 9 5 6 1 10 6 11 1 11 6 7 1 12 7 9 1 13 7 8 1 14 9 15 1 15 9 10 1 16 12 13 1 17 13 14 2 @MOLECULE FDBF04403_H_5 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.2930 -3.1080 0.5390 C.3 1 UNK 0.0837 2 C1 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1650 3 C2 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0258 4 C3 16.6770 -4.9700 -0.6060 C.3 1 UNK -0.0205 5 C4 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1220 6 C5 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1220 7 C6 16.0320 -7.0350 0.1350 C.3 1 UNK -0.0205 8 C7 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0258 9 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.3932 10 C8 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0954 11 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3580 12 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4526 13 C9 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.3125 14 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2505 15 C10 18.3630 -6.3810 0.3670 C.3 1 UNK -0.0954 16 H 10.4510 -3.8070 0.6430 H 1 UNK 0.0430 @BOND 1 1 13 1 2 1 16 1 3 2 3 1 4 2 8 1 5 2 12 1 6 3 4 1 7 4 5 1 8 4 9 1 9 5 11 1 10 5 6 1 11 6 11 1 12 6 7 1 13 7 9 1 14 7 8 1 15 9 15 1 16 9 10 1 17 12 13 1 18 13 14 2 @MOLECULE FDBF04403_H_6 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.2930 -3.1080 0.5390 C.3 1 UNK 0.0837 2 C1 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1650 3 C2 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0258 4 C3 16.6770 -4.9700 -0.6060 C.3 1 UNK -0.0205 5 C4 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1220 6 C5 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1220 7 C6 16.0320 -7.0350 0.1350 C.3 1 UNK -0.0205 8 C7 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0258 9 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.3932 10 C8 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0954 11 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3580 12 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4526 13 C9 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.3125 14 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2505 15 C10 18.3630 -6.3810 0.3670 C.3 1 UNK -0.0954 16 H 10.9630 -2.1820 0.0450 H 1 UNK 0.0430 @BOND 1 1 13 1 2 1 16 1 3 2 3 1 4 2 8 1 5 2 12 1 6 3 4 1 7 4 5 1 8 4 9 1 9 5 11 1 10 5 6 1 11 6 11 1 12 6 7 1 13 7 9 1 14 7 8 1 15 9 15 1 16 9 10 1 17 12 13 1 18 13 14 2 @MOLECULE FDBF04403_H_7 16 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.2930 -3.1080 0.5390 C.3 1 UNK 0.1212 2 C1 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1650 3 C2 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0258 4 C3 16.6770 -4.9700 -0.6060 C.3 1 UNK -0.0208 5 C4 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1220 6 C5 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1220 7 C6 16.0320 -7.0350 0.1350 C.3 1 UNK -0.0208 8 C7 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0258 9 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.3919 10 C8 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0958 11 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3580 12 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4524 13 C9 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.3174 14 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2501 15 C10 18.3630 -6.3810 0.3670 C.3 1 UNK -0.0999 16 H 18.5780 -7.2360 1.0260 H 1 UNK 0.0068 @BOND 1 1 13 1 2 2 3 1 3 2 8 1 4 2 12 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 11 1 9 5 6 1 10 6 11 1 11 6 7 1 12 7 9 1 13 7 8 1 14 9 15 1 15 9 10 1 16 12 13 1 17 13 14 2 18 15 16 1 @MOLECULE FDBF04403_H_8 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.2930 -3.1080 0.5390 C.3 1 UNK 0.0837 2 C1 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1650 3 C2 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0258 4 C3 16.6770 -4.9700 -0.6060 C.3 1 UNK -0.0204 5 C4 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1220 6 C5 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1220 7 C6 16.0320 -7.0350 0.1350 C.3 1 UNK -0.0204 8 C7 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0258 9 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.3946 10 C8 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0953 11 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3580 12 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4526 13 C9 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.3125 14 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2505 15 C10 18.6640 -7.5790 1.2900 C.3 1 UNK -0.0244 16 C11 18.3630 -6.3810 0.3670 C.3 1 UNK -0.0728 17 H 10.4510 -3.8070 0.6430 H 1 UNK 0.0430 @BOND 1 1 13 1 2 1 17 1 3 2 3 1 4 2 8 1 5 2 12 1 6 3 4 1 7 4 5 1 8 4 9 1 9 5 11 1 10 5 6 1 11 6 11 1 12 6 7 1 13 7 9 1 14 7 8 1 15 9 16 1 16 9 10 1 17 12 13 1 18 13 14 2 19 15 16 1 @MOLECULE FDBF04403_H_9 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.2930 -3.1080 0.5390 C.3 1 UNK 0.0837 2 C1 14.1540 -5.3080 -0.2110 C.3 1 UNK 0.1650 3 C2 15.3120 -4.2880 -0.3470 C.3 1 UNK 0.0258 4 C3 16.6770 -4.9700 -0.6060 C.3 1 UNK -0.0204 5 C4 16.6590 -5.8140 -1.9040 C.3 1 UNK 0.1220 6 C5 16.2110 -7.2520 -1.3870 C.3 1 UNK 0.1220 7 C6 16.0320 -7.0350 0.1350 C.3 1 UNK -0.0204 8 C7 14.5850 -6.6170 0.4910 C.3 1 UNK 0.0258 9 N 16.9590 -5.9390 0.4670 N.4 1 UNK 0.3946 10 C8 16.7450 -5.3730 1.8120 C.3 1 UNK -0.0953 11 O 15.4230 -6.4120 -2.1870 O.3 1 UNK -0.3580 12 O1 13.0460 -4.7340 0.4980 O.3 1 UNK -0.4526 13 C9 12.4400 -3.7570 -0.1870 C.2 1 UNK 0.3125 14 O2 12.7740 -3.4040 -1.3080 O.2 1 UNK -0.2505 15 C10 18.6640 -7.5790 1.2900 C.3 1 UNK -0.0244 16 C11 18.3630 -6.3810 0.3670 C.3 1 UNK -0.0728 17 H 10.9630 -2.1820 0.0450 H 1 UNK 0.0430 @BOND 1 1 13 1 2 1 17 1 3 2 3 1 4 2 8 1 5 2 12 1 6 3 4 1 7 4 5 1 8 4 9 1 9 5 11 1 10 5 6 1 11 6 11 1 12 6 7 1 13 7 9 1 14 7 8 1 15 9 16 1 16 9 10 1 17 12 13 1 18 13 14 2 19 15 16 1 @MOLECULE FDBF04404_H_10 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2691 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1761 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0296 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0659 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0160 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0013 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0005 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0071 12 H 3.8150 0.4030 -1.0710 H 1 UNK 0.0643 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 7 1 5 4 5 2 6 6 7 ar 7 6 12 1 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04404_H_11 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2691 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1755 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0166 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0731 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0083 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0438 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0082 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0007 12 H 0.1460 -2.9310 -0.5120 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 7 1 5 4 5 2 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 12 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04404_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 C6 -1.4200 1.5450 1.3590 C.3 1 UNK 0.0806 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3291 9 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0802 10 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0740 11 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0247 12 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0758 13 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 14 C11 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2705 15 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 16 H -2.1390 1.9190 0.6160 H 1 UNK 0.0570 @BOND 1 1 2 ar 2 1 15 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 16 1 9 7 8 1 10 8 9 ar 11 8 12 ar 12 9 10 ar 13 10 14 1 14 10 11 ar 15 11 12 ar 16 13 14 2 17 14 15 am @MOLECULE FDBF04404_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 C6 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1299 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3308 9 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0189 10 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0646 11 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0240 12 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0756 13 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 14 C11 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2698 15 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 16 H 1.0600 2.5260 0.5160 H 1 UNK 0.0817 @BOND 1 1 2 ar 2 1 15 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 ar 10 8 12 ar 11 9 10 ar 12 9 16 1 13 10 14 1 14 10 11 ar 15 11 12 ar 16 13 14 2 17 14 15 am @MOLECULE FDBF04404_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 C6 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1299 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3309 9 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0801 10 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0734 11 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0147 12 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0146 13 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 14 C11 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2705 15 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 16 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0816 @BOND 1 1 2 ar 2 1 15 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 ar 10 8 12 ar 11 9 10 ar 12 10 14 1 13 10 11 ar 14 11 12 ar 15 12 16 1 16 13 14 2 17 14 15 am @MOLECULE FDBF04404_H_4 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 C6 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1305 8 N -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3233 9 C7 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0800 10 C8 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0662 11 C9 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0219 12 C10 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0677 13 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 14 C11 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2699 15 N1 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 16 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0647 @BOND 1 1 2 ar 2 1 15 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 9 8 9 ar 10 8 12 ar 11 9 10 ar 12 10 14 1 13 10 11 ar 14 11 16 1 15 11 12 ar 16 13 14 2 17 14 15 am @MOLECULE FDBF04404_H_5 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2705 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 10 C7 -2.4230 2.0670 0.3230 C.3 1 UNK -0.0018 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3251 12 C8 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0805 13 C9 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0740 14 C10 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0247 15 C11 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0761 16 C12 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1016 17 H -3.2900 2.5830 0.7610 H 1 UNK 0.0332 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 13 1 10 8 9 am 11 10 17 1 12 10 16 1 13 11 12 ar 14 11 15 ar 15 11 16 1 16 12 13 ar 17 13 14 ar 18 14 15 ar @MOLECULE FDBF04404_H_6 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2698 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 10 C7 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3328 12 C8 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0188 13 C9 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0646 14 C10 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0240 15 C11 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0756 16 C12 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1055 17 H 1.0600 2.5260 0.5160 H 1 UNK 0.0817 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 13 1 10 8 9 am 11 10 16 1 12 11 12 ar 13 11 15 ar 14 11 16 1 15 12 13 ar 16 12 17 1 17 13 14 ar 18 14 15 ar @MOLECULE FDBF04404_H_7 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2705 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 10 C7 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3329 12 C8 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0800 13 C9 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0733 14 C10 1.0160 -0.7590 -0.0440 C.ar 1 UNK 0.0147 15 C11 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0145 16 C12 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1055 17 H -1.0520 -1.1780 0.7300 H 1 UNK 0.0816 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 13 1 10 8 9 am 11 10 16 1 12 11 12 ar 13 11 15 ar 14 11 16 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 17 1 @MOLECULE FDBF04404_H_8 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4770 0.7370 0.1400 C.ar 1 UNK 0.0737 2 C1 5.9840 1.0170 -1.1290 C.ar 1 UNK 0.0166 3 C2 7.3590 1.1540 -1.3170 C.ar 1 UNK 0.0013 4 C3 8.2280 1.0120 -0.2350 C.ar 1 UNK 0.0001 5 C4 7.7210 0.7320 1.0340 C.ar 1 UNK 0.0013 6 C5 6.3460 0.5950 1.2220 C.ar 1 UNK 0.0166 7 O 3.2500 0.9490 -1.8220 O.2 1 UNK -0.2680 8 C6 3.0440 0.7040 -0.6180 C.2 1 UNK 0.2699 9 N 4.0790 0.5990 0.3300 N.am 1 UNK -0.1754 10 C7 -2.4230 2.0670 0.3230 C.3 1 UNK 0.0265 11 N1 -0.2820 0.8480 0.7720 N.ar 1 UNK -0.3253 12 C8 0.8920 1.4460 0.3950 C.ar 1 UNK 0.0799 13 C9 1.7180 0.4690 -0.1160 C.ar 1 UNK 0.0662 14 C10 1.0160 -0.7590 -0.0440 C.ar 1 UNK -0.0219 15 C11 -0.2180 -0.4960 0.5080 C.ar 1 UNK 0.0676 16 C12 -1.4200 1.5450 1.3590 C.3 1 UNK 0.1062 17 H 1.3400 -1.7640 -0.3540 H 1 UNK 0.0647 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 8 13 1 10 8 9 am 11 10 16 1 12 11 12 ar 13 11 15 ar 14 11 16 1 15 12 13 ar 16 13 14 ar 17 14 17 1 18 14 15 ar @MOLECULE FDBF04404_H_9 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2691 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1754 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0160 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0736 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0160 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0070 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0450 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0070 12 H 2.5210 -3.5400 0.0670 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 7 1 5 4 5 2 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 12 1 @MOLECULE FDBF04408_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1783 2 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0005 3 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0013 4 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0160 5 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0658 6 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0296 7 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0071 8 N1 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2106 9 C6 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.1035 10 C7 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0414 11 C8 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1035 12 N2 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2106 13 C9 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2409 14 H 2.5210 -3.5400 0.0670 H 1 UNK 0.0643 @BOND 1 1 5 1 2 1 13 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 14 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04408_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1777 2 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0450 3 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0070 4 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0160 5 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0735 6 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0160 7 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0070 8 N1 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2106 9 C6 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.1035 10 C7 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0414 11 C8 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1035 12 N2 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2106 13 C9 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2409 14 H 3.8150 0.4030 -1.0710 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 13 1 3 2 3 ar 4 2 14 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04408_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1777 2 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0082 3 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0438 4 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0083 5 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0730 6 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0166 7 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0007 8 N1 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2106 9 C6 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.1035 10 C7 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0414 11 C8 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1035 12 N2 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2106 13 C9 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2409 14 H 1.4330 1.0160 -1.6530 H 1 UNK 0.0630 @BOND 1 1 5 1 2 1 13 1 3 2 3 ar 4 2 7 ar 5 3 14 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04408_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1777 2 C 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0001 3 C1 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0013 4 C2 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0166 5 C3 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0736 6 C4 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0166 7 C5 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0013 8 N1 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2206 9 C6 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.0412 10 C7 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0314 11 C8 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1028 12 N2 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2106 13 C9 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2403 14 H -3.6130 -0.6270 0.4130 H 1 UNK 0.0837 @BOND 1 1 5 1 2 1 13 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 9 14 1 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04409_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2691 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1754 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.2653 7 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0167 8 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0750 9 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0324 10 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0624 11 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0159 12 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0026 13 H -1.1520 -3.0280 -0.2500 H 1 UNK 0.1700 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 8 1 5 4 5 2 6 6 10 1 7 6 13 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF04409_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2691 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1754 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1286 7 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0161 8 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0750 9 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0340 10 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0826 11 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0282 12 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0057 13 H 2.5210 -3.5400 0.0670 H 1 UNK 0.0644 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 8 1 5 4 5 2 6 6 10 1 7 7 8 ar 8 7 12 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 13 1 @MOLECULE FDBF04409_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2691 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1760 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1280 7 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0296 8 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0673 9 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0340 10 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0903 11 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0175 12 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK -0.0057 13 H 3.8150 0.4030 -1.0710 H 1 UNK 0.0643 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 8 1 5 4 5 2 6 6 10 1 7 7 8 ar 8 7 13 1 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF04410_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2691 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1761 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 O1 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4714 7 C3 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 8 C4 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0266 9 C5 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0661 10 C6 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0191 11 C7 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0382 12 C8 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1382 13 C9 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0299 14 H 3.8150 0.4030 -1.0710 H 1 UNK 0.0644 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 9 1 5 4 5 2 6 6 12 1 7 6 7 1 8 8 9 ar 9 8 14 1 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF04410_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2691 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1755 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 O1 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4720 7 C3 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2524 8 C4 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0197 9 C5 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0733 10 C6 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0113 11 C7 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0097 12 C8 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1310 13 C9 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0376 14 H 0.1460 -2.9310 -0.5120 H 1 UNK 0.0661 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 9 1 5 4 5 2 6 6 12 1 7 6 7 1 8 8 9 ar 9 8 13 ar 10 9 10 ar 11 10 11 ar 12 11 14 1 13 11 12 ar 14 12 13 ar @MOLECULE FDBF04411_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK 0.0866 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0680 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0530 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1400 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.0370 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK 0.0044 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0163 8 O 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4714 9 C7 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2525 10 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2421 11 H -1.2160 0.7440 -0.6630 H 1 UNK 0.0557 @BOND 1 1 11 1 2 1 10 1 3 2 10 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 4 8 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 9 1 @MOLECULE FDBF04411_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK 0.1355 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0678 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0529 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1394 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK 0.0287 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK -0.0408 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0080 8 O 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4714 9 C7 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2525 10 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2356 11 H 4.6420 2.0420 0.0040 H 1 UNK 0.0631 @BOND 1 1 10 1 2 2 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 11 1 11 8 9 1 @MOLECULE FDBF04411_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.0040 -0.5720 C.3 1 UNK 0.1355 2 C1 2.0390 -0.1650 -0.3310 C.ar 1 UNK 0.0683 3 C2 2.7790 -1.3610 -0.2610 C.ar 1 UNK 0.0523 4 C3 4.1640 -1.3400 -0.0980 C.ar 1 UNK 0.1322 5 C4 4.8350 -0.1210 -0.0030 C.ar 1 UNK -0.0109 6 C5 4.1220 1.0760 -0.0700 C.ar 1 UNK -0.0040 7 C6 2.7370 1.0540 -0.2330 C.ar 1 UNK 0.0157 8 O 4.8490 -2.5160 -0.0340 O.3 1 UNK -0.4720 9 C7 5.0270 -3.0930 1.2580 C.3 1 UNK 0.2524 10 N 0.6640 -0.1870 -0.4920 N.pl3 1 UNK -0.2356 11 H 5.9280 -0.1040 0.1260 H 1 UNK 0.0661 @BOND 1 1 10 1 2 2 10 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 8 1 7 4 5 ar 8 5 6 ar 9 5 11 1 10 6 7 ar 11 8 9 1 @MOLECULE FDBF04411_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4714 2 C 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 3 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3098 4 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1119 5 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0648 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0507 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0147 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0044 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0370 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1400 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0514 12 H 5.1520 1.0120 0.6260 H 1 UNK 0.0538 @BOND 1 1 10 1 2 1 2 1 3 3 4 1 4 3 6 1 5 3 5 1 6 5 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04411_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4720 2 C 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2524 3 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3040 4 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 5 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1122 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0509 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0141 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0041 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0109 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1322 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0508 12 H 0.1460 -2.9310 -0.5120 H 1 UNK 0.0661 @BOND 1 1 10 1 2 1 2 1 3 3 4 1 4 3 6 1 5 3 5 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 12 1 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04411_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4714 2 C 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 3 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3045 4 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 5 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1122 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0431 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0315 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0040 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0364 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1399 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0508 12 H 1.4330 1.0160 -1.6530 H 1 UNK 0.0642 @BOND 1 1 10 1 2 1 2 1 3 3 4 1 4 3 6 1 5 3 5 1 6 6 7 ar 7 6 11 ar 8 7 12 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04412_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4701 2 C 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 3 N -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1746 4 C1 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0420 5 C2 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0068 6 C3 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0191 7 C4 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.1073 8 C5 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1533 9 C6 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0299 10 N1 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2106 11 C7 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.1035 12 C8 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0414 13 C9 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1035 14 N2 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2106 15 C10 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2410 16 H 3.8150 0.4030 -1.0710 H 1 UNK 0.0631 @BOND 1 1 8 1 2 1 2 1 3 3 7 1 4 3 15 1 5 4 5 ar 6 4 16 1 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF04412_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4701 2 C 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 3 N -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1746 4 C1 2.9990 -0.3240 -0.9510 C.ar 1 UNK -0.0051 5 C2 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0436 6 C3 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0114 7 C4 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.1068 8 C5 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1539 9 C6 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0376 10 N1 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2106 11 C7 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.1035 12 C8 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0414 13 C9 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1035 14 N2 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2106 15 C10 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2410 16 H 1.4330 1.0160 -1.6530 H 1 UNK 0.0630 @BOND 1 1 8 1 2 1 2 1 3 3 7 1 4 3 15 1 5 4 5 ar 6 4 9 ar 7 5 16 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 15 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF04412_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4701 2 C 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 3 N -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1746 4 C1 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0032 5 C2 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0015 6 C3 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0197 7 C4 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.1074 8 C5 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1539 9 C6 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0383 10 N1 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2206 11 C7 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.0412 12 C8 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0314 13 C9 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1028 14 N2 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2106 15 C10 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2404 16 H -3.6130 -0.6270 0.4130 H 1 UNK 0.0837 @BOND 1 1 8 1 2 1 2 1 3 3 7 1 4 3 15 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 15 ar 12 10 11 ar 13 11 12 ar 14 11 16 1 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF04413_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3098 2 C 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1119 3 C1 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0648 4 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1281 5 C2 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0477 6 C3 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0159 7 C4 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0193 8 C5 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0892 9 C6 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0193 10 C7 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0159 11 H 5.1520 1.0120 0.6260 H 1 UNK 0.0538 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 11 1 5 4 8 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04413_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3041 2 C 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 3 C1 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1122 4 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.2653 5 C2 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0480 6 C3 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0158 7 C4 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0171 8 C5 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0611 9 C6 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0171 10 C7 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0158 11 H -1.1520 -3.0280 -0.2500 H 1 UNK 0.1700 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 8 1 5 4 11 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04413_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3041 2 C 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 3 C1 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1122 4 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1287 5 C2 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0474 6 C3 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0159 7 C4 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0187 8 C5 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0814 9 C6 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0270 10 C7 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0075 11 H 2.5210 -3.5400 0.0670 H 1 UNK 0.0644 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 8 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 11 1 @MOLECULE FDBF04413_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3045 2 C 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 3 C1 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1122 4 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1281 5 C2 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0401 6 C3 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0303 7 C4 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0109 8 C5 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0886 9 C6 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0193 10 C7 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0153 11 H 1.4330 1.0160 -1.6530 H 1 UNK 0.0643 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 8 1 5 5 6 ar 6 5 10 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @MOLECULE FDBF04414_H_1 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2692 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1742 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 N1 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3088 7 C3 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1120 8 C4 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0649 9 C5 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0632 10 C6 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0869 11 C7 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0179 12 C8 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0014 13 C9 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0014 14 C10 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0158 15 H 5.1520 1.0120 0.6260 H 1 UNK 0.0538 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 10 1 5 4 5 2 6 6 7 1 7 6 9 1 8 6 8 1 9 8 15 1 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar @MOLECULE FDBF04414_H_2 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2692 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1742 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 N1 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3031 7 C3 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1123 8 C4 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1123 9 C5 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0629 10 C6 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0869 11 C7 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0172 12 C8 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0069 13 C9 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0438 14 C10 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0075 15 H 2.5210 -3.5400 0.0670 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 10 1 5 4 5 2 6 6 7 1 7 6 9 1 8 6 8 1 9 9 10 ar 10 9 14 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 13 15 1 @MOLECULE FDBF04414_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2692 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1742 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 N1 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3031 7 C3 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1123 8 C4 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1123 9 C5 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0634 10 C6 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0863 11 C7 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0095 12 C8 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0437 13 C9 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0070 14 C10 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0152 15 H 0.1460 -2.9310 -0.5120 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 10 1 5 4 5 2 6 6 7 1 7 6 9 1 8 6 8 1 9 9 10 ar 10 9 14 ar 11 10 11 ar 12 11 12 ar 13 12 15 1 14 12 13 ar 15 13 14 ar @MOLECULE FDBF04417_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4700 2 C 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 3 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3098 4 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1119 5 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0648 6 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1249 7 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0508 8 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0161 9 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0224 10 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.1230 11 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1565 12 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0528 13 H 5.1520 1.0120 0.6260 H 1 UNK 0.0538 @BOND 1 1 11 1 2 1 2 1 3 3 4 1 4 3 7 1 5 3 5 1 6 5 13 1 7 6 10 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF04417_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4701 2 C 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 3 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3040 4 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 5 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1122 6 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.2626 7 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0511 8 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0160 9 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0201 10 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0953 11 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1543 12 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0527 13 H -1.1520 -3.0280 -0.2500 H 1 UNK 0.1701 @BOND 1 1 11 1 2 1 2 1 3 3 4 1 4 3 7 1 5 3 5 1 6 6 10 1 7 6 13 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF04417_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4700 2 C 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 3 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3045 4 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 5 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1122 6 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1249 7 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0432 8 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0301 9 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0140 10 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.1224 11 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1565 12 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0522 13 H 1.4330 1.0160 -1.6530 H 1 UNK 0.0643 @BOND 1 1 11 1 2 1 2 1 3 3 4 1 4 3 7 1 5 3 5 1 6 6 10 1 7 7 8 ar 8 7 12 ar 9 8 13 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @MOLECULE FDBF04418_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK -0.0049 2 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3060 3 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 4 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0863 5 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0509 6 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0147 7 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0044 8 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0370 9 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1400 10 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0514 11 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4714 12 C9 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 13 H 5.7340 1.4970 1.6940 H 1 UNK 0.0330 @BOND 1 1 4 1 2 1 13 1 3 2 3 1 4 2 5 1 5 2 4 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 11 1 13 11 12 1 @MOLECULE FDBF04418_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK 0.0232 2 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3057 3 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 4 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0909 5 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0509 6 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0141 7 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0041 8 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK -0.0109 9 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1322 10 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0508 11 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4720 12 C9 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2524 13 H 0.1460 -2.9310 -0.5120 H 1 UNK 0.0661 @BOND 1 1 4 1 2 2 3 1 3 2 5 1 4 2 4 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 13 1 10 8 9 ar 11 9 10 ar 12 9 11 1 13 11 12 1 @MOLECULE FDBF04418_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK 0.0232 2 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3062 3 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 4 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0909 5 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0430 6 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0315 7 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK -0.0040 8 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0364 9 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1399 10 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0508 11 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4714 12 C9 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 13 H 1.4330 1.0160 -1.6530 H 1 UNK 0.0642 @BOND 1 1 4 1 2 2 3 1 3 2 5 1 4 2 4 1 5 5 6 ar 6 5 10 ar 7 6 13 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 11 1 13 11 12 1 @MOLECULE FDBF04419_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3098 2 C 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1119 3 C1 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0648 4 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1777 5 C2 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0477 6 C3 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0158 7 C4 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0179 8 C5 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0737 9 C6 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0179 10 C7 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0158 11 N2 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2106 12 C8 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.1035 13 C9 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0414 14 C10 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1035 15 N3 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2106 16 C11 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2409 17 H 5.1520 1.0120 0.6260 H 1 UNK 0.0538 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 3 17 1 5 4 8 1 6 4 16 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF04419_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3041 2 C 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 3 C1 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1122 4 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1783 5 C2 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0474 6 C3 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0158 7 C4 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0173 8 C5 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0659 9 C6 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0284 10 C7 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0075 11 N2 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2106 12 C8 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.1035 13 C9 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0414 14 C10 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1035 15 N3 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2106 16 C11 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2409 17 H 2.5210 -3.5400 0.0670 H 1 UNK 0.0644 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 8 1 5 4 16 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 17 1 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF04419_H_3 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3045 2 C 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 3 C1 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1122 4 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1777 5 C2 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0401 6 C3 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0304 7 C4 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0095 8 C5 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0731 9 C6 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0178 10 C7 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0152 11 N2 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2106 12 C8 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.1035 13 C9 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0414 14 C10 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1035 15 N3 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2106 16 C11 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2409 17 H 1.4330 1.0160 -1.6530 H 1 UNK 0.0643 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 8 1 5 4 16 1 6 5 6 ar 7 5 10 ar 8 6 17 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF04419_H_4 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3041 2 C 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 3 C1 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1122 4 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1777 5 C2 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0480 6 C3 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0159 7 C4 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0179 8 C5 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0737 9 C6 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0179 10 C7 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0159 11 N2 -1.9100 -1.7420 -0.0110 N.ar 1 UNK -0.2206 12 C8 -3.2270 -1.6470 0.2680 C.ar 1 UNK 0.0412 13 C9 -4.0690 -2.7350 0.3730 C.ar 1 UNK 0.0314 14 C10 -3.4800 -3.9670 0.1730 C.ar 1 UNK 0.1028 15 N3 -2.1720 -4.1360 -0.1080 N.ar 1 UNK -0.2106 16 C11 -1.4560 -2.9980 -0.1850 C.ar 1 UNK 0.2403 17 H -3.6130 -0.6270 0.4130 H 1 UNK 0.0837 @BOND 1 1 2 1 2 1 5 1 3 1 3 1 4 4 8 1 5 4 16 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 16 ar 13 11 12 ar 14 12 13 ar 15 12 17 1 16 13 14 ar 17 14 15 ar 18 15 16 ar @MOLECULE FDBF04420_H_1 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2692 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1741 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 N1 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3088 7 C3 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1120 8 C4 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0649 9 N2 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1280 10 C5 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0633 11 C6 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0883 12 C7 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0359 13 C8 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0905 14 C9 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0194 15 C10 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0172 16 H 5.1520 1.0120 0.6260 H 1 UNK 0.0538 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 11 1 5 4 5 2 6 6 7 1 7 6 10 1 8 6 8 1 9 8 16 1 10 9 13 1 11 10 11 ar 12 10 15 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar @MOLECULE FDBF04420_H_2 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2692 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1741 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 N1 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3031 7 C3 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1123 8 C4 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1123 9 N2 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.2653 10 C5 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0636 11 C6 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0882 12 C7 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0336 13 C8 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0624 14 C9 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0171 15 C10 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0172 16 H -1.1520 -3.0280 -0.2500 H 1 UNK 0.1700 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 11 1 5 4 5 2 6 6 7 1 7 6 10 1 8 6 8 1 9 9 13 1 10 9 16 1 11 10 11 ar 12 10 15 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar @MOLECULE FDBF04420_H_3 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9620 1.1800 -2.0850 O.2 1 UNK -0.2680 2 C 0.1060 1.7790 -2.1200 C.2 1 UNK 0.2692 3 N 1.3650 1.2870 -1.7550 N.am 1 UNK -0.1741 4 C1 0.1850 3.1930 -2.5880 C.2 1 UNK 0.0598 5 C2 -0.9160 3.8410 -2.9810 C.2 1 UNK 0.0049 6 N1 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3031 7 C3 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1123 8 C4 4.4020 1.4970 -0.0160 C.3 1 UNK 0.1123 9 N2 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1286 10 C5 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0630 11 C6 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0882 12 C7 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0353 13 C8 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0827 14 C9 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0269 15 C10 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0088 16 H 2.5210 -3.5400 0.0670 H 1 UNK 0.0644 @BOND 1 1 2 2 2 2 4 1 3 2 3 am 4 3 11 1 5 4 5 2 6 6 7 1 7 6 10 1 8 6 8 1 9 9 13 1 10 10 11 ar 11 10 15 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 14 16 1 @MOLECULE FDBF04421_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK -0.0049 2 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3061 3 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 4 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0863 5 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1281 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0480 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0159 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0193 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0892 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0193 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0159 12 H 5.7340 1.4970 1.6940 H 1 UNK 0.0330 @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 6 1 5 2 4 1 6 5 9 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04421_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK 0.0232 2 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3058 3 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 4 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0909 5 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.2653 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0480 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0158 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0171 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0611 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0171 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0158 12 H -1.1520 -3.0280 -0.2500 H 1 UNK 0.1700 @BOND 1 1 4 1 2 2 3 1 3 2 6 1 4 2 4 1 5 5 9 1 6 5 12 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04421_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK 0.0232 2 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3058 3 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 4 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0909 5 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1287 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0474 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0159 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0187 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0814 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK -0.0270 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0075 12 H 2.5210 -3.5400 0.0670 H 1 UNK 0.0644 @BOND 1 1 4 1 2 2 3 1 3 2 6 1 4 2 4 1 5 5 9 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 12 1 @MOLECULE FDBF04421_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK 0.0232 2 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3063 3 C1 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 4 C2 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0909 5 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1281 6 C3 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0401 7 C4 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0303 8 C5 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0109 9 C6 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0886 10 C7 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.0193 11 C8 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0153 12 H 1.4330 1.0160 -1.6530 H 1 UNK 0.0643 @BOND 1 1 4 1 2 2 3 1 3 2 6 1 4 2 4 1 5 5 9 1 6 6 7 ar 7 6 11 ar 8 7 12 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04422_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK -0.0049 2 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4700 3 C1 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 4 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3060 5 C2 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 6 C3 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0863 7 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1249 8 C4 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0510 9 C5 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0161 10 C6 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0224 11 C7 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.1230 12 C8 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1565 13 C9 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0528 14 H 5.7340 1.4970 1.6940 H 1 UNK 0.0330 @BOND 1 1 6 1 2 1 14 1 3 2 12 1 4 2 3 1 5 4 5 1 6 4 8 1 7 4 6 1 8 7 11 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF04422_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK 0.0232 2 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4701 3 C1 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 4 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3057 5 C2 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 6 C3 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0909 7 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.2626 8 C4 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0510 9 C5 1.6840 0.0140 -1.2730 C.ar 1 UNK 0.0160 10 C6 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0201 11 C7 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.0953 12 C8 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1543 13 C9 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0527 14 H -1.1520 -3.0280 -0.2500 H 1 UNK 0.1701 @BOND 1 1 6 1 2 2 12 1 3 2 3 1 4 4 5 1 5 4 8 1 6 4 6 1 7 7 11 1 8 7 14 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF04422_H_3 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4400 0.8250 0.8740 C.3 1 UNK 0.0232 2 O 2.5800 -3.7800 0.1580 O.3 1 UNK -0.4700 3 C1 2.5390 -3.9650 1.5710 C.3 1 UNK 0.2525 4 N 4.0480 0.6100 -1.1050 N.pl3 1 UNK -0.3062 5 C2 4.7740 0.6960 -2.3550 C.3 1 UNK 0.1122 6 C3 4.4020 1.4970 -0.0160 C.3 1 UNK 0.0909 7 N1 -0.0810 -3.1360 -0.4780 N.pl3 1 UNK -0.1249 8 C4 2.9990 -0.3240 -0.9510 C.ar 1 UNK 0.0431 9 C5 1.6840 0.0140 -1.2730 C.ar 1 UNK -0.0301 10 C6 0.6640 -0.9230 -1.1150 C.ar 1 UNK 0.0140 11 C7 0.9580 -2.2000 -0.6340 C.ar 1 UNK 0.1224 12 C8 2.2720 -2.5380 -0.3130 C.ar 1 UNK 0.1565 13 C9 3.2930 -1.6000 -0.4710 C.ar 1 UNK 0.0522 14 H 1.4330 1.0160 -1.6530 H 1 UNK 0.0643 @BOND 1 1 6 1 2 2 12 1 3 2 3 1 4 4 5 1 5 4 8 1 6 4 6 1 7 7 11 1 8 8 9 ar 9 8 13 ar 10 9 14 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar @MOLECULE FDBF04423_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.5160 -0.3600 -0.0790 N.pl3 1 UNK -0.2947 2 C -1.2980 -1.7840 -0.3080 C.3 1 UNK 0.1131 3 C1 -2.7800 0.0050 0.5510 C.3 1 UNK 0.1131 4 N1 -0.6600 1.8740 -0.1620 N.2 1 UNK -0.1410 5 C2 -0.5260 0.5930 -0.3450 C.2 1 UNK 0.1078 6 H 0.4630 0.2920 -0.7220 H 1 UNK 0.1018 @BOND 1 1 5 1 2 1 2 1 3 1 3 1 4 4 5 2 5 5 6 1 @MOLECULE FDBF04423_H_2 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3670 -0.4190 0.3520 N.2 1 UNK -0.1396 2 N1 -4.4670 -1.1850 -0.3710 N.pl3 1 UNK -0.2239 3 C -3.6510 -0.2050 -0.1250 C.2 1 UNK 0.1236 4 C1 -5.8030 -0.9040 -0.8710 C.3 1 UNK 0.1366 5 H -3.9440 0.8420 -0.2870 H 1 UNK 0.1033 @BOND 1 1 3 2 2 2 4 1 3 2 3 1 4 3 5 1 @MOLECULE FDBF04423_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2670 -2.2020 1.2080 N.pl3 1 UNK -0.2239 2 C -4.5470 -2.0860 1.3340 C.2 1 UNK 0.1236 3 N1 -5.4040 -2.9330 2.0030 N.2 1 UNK -0.1396 4 C1 -2.6400 -3.3710 1.8260 C.3 1 UNK 0.1366 5 H -4.9680 -1.1880 0.8590 H 1 UNK 0.1033 @BOND 1 1 2 1 2 1 4 1 3 2 5 1 4 2 3 2 @MOLECULE FDBF04424_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.2750 2.0780 -1.9930 O.3 1 UNK -0.4643 2 C -8.7180 1.8790 -2.0980 C.ar 1 UNK 0.0363 3 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK 0.0031 4 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK -0.0004 5 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK -0.0054 6 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK -0.0109 7 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK 0.1316 8 C6 -6.2690 3.2450 -2.8370 C.3 1 UNK 0.3186 9 C7 -4.8640 3.7730 -3.0000 C.2 1 UNK 0.4084 10 O1 -4.6270 4.7250 -3.9130 O.co2 1 UNK -0.2415 11 O2 -3.9540 3.3490 -2.3090 O.co2 1 UNK -0.2415 12 H -6.4480 -0.1780 -0.5690 H 1 UNK 0.0660 @BOND 1 1 8 1 2 1 7 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 12 1 10 8 9 1 11 9 10 ar 12 9 11 ar @MOLECULE FDBF04425_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2270 3.4070 -0.6460 S.3 1 UNK -0.0760 2 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2648 3 C -3.5510 0.3370 0.5850 C.2 1 UNK 0.3030 4 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2829 5 C1 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0175 6 C2 -1.0810 1.9650 -0.1040 C.3 1 UNK 0.1051 7 C3 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0433 8 H -2.5720 -0.6890 -1.0550 H 1 UNK 0.1547 @BOND 1 1 6 1 2 2 3 2 3 3 4 am 4 4 8 1 5 4 5 2 6 5 7 1 7 5 6 1 @MOLECULE FDBF04425_H_2 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2480 -0.5570 1.0530 O.2 1 UNK -0.2648 2 C -3.5510 0.3370 0.5850 C.2 1 UNK 0.3030 3 N -2.6920 0.2550 -0.5020 N.am 1 UNK -0.2838 4 C1 -1.9680 1.3450 -0.9190 C.2 1 UNK 0.0061 5 C2 -1.0810 1.9650 -0.1040 C.3 1 UNK 0.0424 6 C3 -2.2830 1.7640 -2.3290 C.3 1 UNK 0.0424 7 H -2.5720 -0.6890 -1.0550 H 1 UNK 0.1547 @BOND 1 1 2 2 2 2 3 am 3 3 7 1 4 3 4 2 5 4 6 1 6 4 5 1 @MOLECULE FDBF04425_H_3 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.3241 2 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1793 3 O -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2630 4 C1 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0365 5 H -2.7680 0.2830 -0.2190 H 1 UNK 0.0816 @BOND 1 1 2 1 2 1 3 2 3 2 4 2 4 4 5 1 @MOLECULE FDBF04425_H_4 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2234 2 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1859 3 O -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2774 4 C1 -2.3870 0.5300 -0.2420 C.3 1 UNK 0.0504 5 C2 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0623 6 H -7.0470 0.0810 -0.7780 H 1 UNK 0.1272 @BOND 1 1 6 1 2 1 2 1 3 1 3 2 4 2 5 2 5 4 5 1 @MOLECULE FDBF04425_H_5 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.3244 2 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1752 3 O -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2629 4 C1 -2.3870 0.5300 -0.2420 C.3 1 UNK 0.0181 5 C2 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0581 6 H -1.6030 -0.1080 0.1940 H 1 UNK 0.0375 @BOND 1 1 2 1 2 1 3 2 3 2 5 2 4 4 5 1 5 4 6 1 @MOLECULE FDBF04427_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.7180 1.8790 -2.0980 C.ar 1 UNK 0.0001 2 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK 0.0000 3 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK 0.0001 4 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK 0.0046 5 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0554 6 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK 0.0046 7 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2684 8 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1832 9 O -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2680 10 C7 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0364 11 H -2.7680 0.2830 -0.2190 H 1 UNK 0.0816 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 7 8 1 9 7 9 2 10 8 10 2 11 10 11 1 @MOLECULE FDBF04427_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.7180 1.8790 -2.0980 C.ar 1 UNK -0.0082 2 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK -0.0006 3 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK 0.0001 4 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK 0.0040 5 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0476 6 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK -0.0406 7 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2681 8 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1788 9 O -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2680 10 C7 -2.3870 0.5300 -0.2420 C.3 1 UNK 0.0504 11 C8 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0629 12 H -6.5350 1.9320 -1.9230 H 1 UNK 0.0631 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 12 1 9 7 8 1 10 7 9 2 11 8 11 2 12 10 11 1 @MOLECULE FDBF04427_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.7180 1.8790 -2.0980 C.ar 1 UNK 0.0001 2 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK 0.0000 3 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK 0.0001 4 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK 0.0046 5 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0554 6 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK 0.0046 7 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2687 8 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1792 9 O -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2680 10 C7 -2.3870 0.5300 -0.2420 C.3 1 UNK 0.0181 11 C8 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0580 12 H -1.6030 -0.1080 0.1940 H 1 UNK 0.0375 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 7 8 1 9 7 9 2 10 8 11 2 11 10 11 1 12 10 12 1 @MOLECULE FDBF04429_H_1 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2235 2 O -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2774 3 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1834 4 C1 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0941 5 C2 -2.3870 0.5300 -0.2420 C.3 1 UNK 0.1861 6 O1 -2.2380 0.8840 -1.6410 O.3 1 UNK -0.3449 7 C3 -1.4150 2.0440 -1.9250 C.3 1 UNK 0.1746 8 H -7.0470 0.0810 -0.7780 H 1 UNK 0.1272 @BOND 1 1 8 1 2 1 3 1 3 1 2 2 4 3 4 2 5 4 5 1 6 5 6 1 7 6 7 1 @MOLECULE FDBF04429_H_2 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.3244 2 O -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2629 3 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1727 4 C1 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0877 5 C2 -2.3870 0.5300 -0.2420 C.3 1 UNK 0.1324 6 H -1.6030 -0.1080 0.1940 H 1 UNK 0.0690 7 O1 -2.2380 0.8840 -1.6410 O.3 1 UNK -0.3520 8 C3 -1.4150 2.0440 -1.9250 C.3 1 UNK 0.1741 @BOND 1 1 3 1 2 1 2 2 3 3 4 2 4 4 5 1 5 5 7 1 6 5 6 1 7 7 8 1 @MOLECULE FDBF04432_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.2750 2.0780 -1.9930 O.3 1 UNK -0.2864 2 C -8.7180 1.8790 -2.0980 C.ar 1 UNK 0.0422 3 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK 0.0033 4 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK 0.0004 5 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK 0.0078 6 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0942 7 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK 0.2001 8 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2716 9 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1831 10 O1 -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2679 11 C7 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0364 12 H -2.7680 0.2830 -0.2190 H 1 UNK 0.0816 @BOND 1 1 7 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 9 8 9 1 10 8 10 2 11 9 11 2 12 11 12 1 @MOLECULE FDBF04432_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.2750 2.0780 -1.9930 O.3 1 UNK -0.5054 2 C -8.7180 1.8790 -2.0980 C.ar 1 UNK 0.0368 3 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK 0.0031 4 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK 0.0003 5 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK 0.0076 6 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0890 7 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK 0.1380 8 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2717 9 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1787 10 O1 -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2679 11 C7 -2.3870 0.5300 -0.2420 C.3 1 UNK 0.0504 12 C8 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0629 13 H -6.2700 2.9690 -2.6380 H 1 UNK 0.2922 @BOND 1 1 13 1 2 1 7 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 8 9 1 11 8 10 2 12 9 12 2 13 11 12 1 @MOLECULE FDBF04432_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.2750 2.0780 -1.9930 O.3 1 UNK -0.2864 2 C -8.7180 1.8790 -2.0980 C.ar 1 UNK 0.0422 3 C1 -9.8930 1.2100 -1.7410 C.ar 1 UNK 0.0033 4 C2 -9.8290 0.0500 -0.9670 C.ar 1 UNK 0.0004 5 C3 -8.5870 -0.4340 -0.5550 C.ar 1 UNK 0.0078 6 C4 -7.4090 0.2370 -0.9040 C.ar 1 UNK 0.0942 7 C5 -7.4690 1.4090 -1.6720 C.ar 1 UNK 0.2001 8 C6 -6.0850 -0.3350 -0.4420 C.2 1 UNK 0.2718 9 N -4.9200 0.3390 -0.5930 N.am 1 UNK -0.1791 10 O1 -6.1040 -1.4430 0.0760 O.2 1 UNK -0.2679 11 C7 -2.3870 0.5300 -0.2420 C.3 1 UNK 0.0181 12 C8 -3.6910 -0.3140 -0.1640 C.2 1 UNK 0.0580 13 H -1.6030 -0.1080 0.1940 H 1 UNK 0.0375 @BOND 1 1 7 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 9 8 9 1 10 8 10 2 11 9 12 2 12 11 12 1 13 11 13 1 @MOLECULE FDBF04441_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9730 -3.4200 0.2360 C.3 1 UNK 0.0473 2 C1 3.5630 -4.3220 1.3060 C.3 1 UNK 0.0040 3 O 2.8740 -1.1990 -0.6610 O.3 1 UNK -0.4760 4 N 4.7430 3.0830 0.4750 N.pl3 1 UNK -0.1280 5 C2 3.6230 2.2760 0.1810 C.ar 1 UNK 0.0921 6 C3 3.7940 0.9210 -0.0990 C.ar 1 UNK 0.0543 7 C4 2.6870 0.1240 -0.3900 C.ar 1 UNK 0.1321 8 C5 1.4090 0.6820 -0.4010 C.ar 1 UNK -0.0109 9 C6 1.2380 2.0380 -0.1210 C.ar 1 UNK -0.0040 10 C7 2.3450 2.8350 0.1700 C.ar 1 UNK 0.0176 11 C8 3.4770 -1.9900 0.3610 C.3 1 UNK 0.2054 12 H 0.5260 0.0670 -0.6290 H 1 UNK 0.0661 @BOND 1 1 11 1 2 1 2 1 3 3 7 1 4 3 11 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 12 1 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04442_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7750 0.2000 -1.4210 C.3 1 UNK 0.1768 2 N -1.8400 0.2200 -0.4490 N.pl3 1 UNK -0.1944 3 C1 -2.4850 1.4700 -0.0850 C.3 1 UNK 0.2025 4 C2 -3.3400 1.0550 1.1140 C.3 1 UNK 0.0636 5 C3 -3.7000 -0.4090 0.8560 C.3 1 UNK 0.1263 6 C4 -2.5240 -0.8770 0.0310 C.2 1 UNK 0.3524 7 N1 -2.3160 -2.1380 -0.1450 N.2 1 UNK 0.1879 8 H 0.1900 0.1110 -0.9020 H 1 UNK 0.0849 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 2 @MOLECULE FDBF04443_H_1 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7410 -3.3390 -0.1070 C.3 1 UNK 0.0019 2 N 3.2430 -2.1890 -1.2150 N.pl3 1 UNK -0.2258 3 C1 4.5250 -2.0890 -1.3360 C.2 1 UNK 0.1235 4 N1 5.3740 -2.9480 -2.0000 N.2 1 UNK -0.1396 5 C2 1.0990 -3.3080 -1.5960 C.3 1 UNK 0.0234 6 C3 2.6040 -3.3520 -1.8350 C.3 1 UNK 0.1133 7 H 4.9550 -1.1960 -0.8590 H 1 UNK 0.1033 @BOND 1 1 5 1 2 2 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 5 6 1 @MOLECULE FDBF04443_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8400 0.2200 -0.4490 N.pl3 1 UNK -0.2187 2 C -2.4850 1.4700 -0.0850 C.3 1 UNK 0.1995 3 C1 -3.3400 1.0550 1.1140 C.3 1 UNK 0.0634 4 C2 -3.7000 -0.4090 0.8560 C.3 1 UNK 0.1261 5 C3 -2.5240 -0.8770 0.0310 C.2 1 UNK 0.3499 6 N1 -2.3160 -2.1380 -0.1450 N.2 1 UNK 0.1877 7 H -1.0280 0.2050 -1.1910 H 1 UNK 0.2921 @BOND 1 1 7 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 2 @MOLECULE FDBF04445_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3220 -0.5320 -0.6240 C.3 1 UNK 0.2051 2 C1 -2.6980 -0.5410 0.0280 C.3 1 UNK 0.0428 3 C2 0.8160 -1.3850 -0.0250 C.ar 1 UNK 0.1388 4 C3 1.4360 -0.6050 -1.0010 C.ar 1 UNK 0.0402 5 C4 2.8170 -0.4080 -0.9630 C.ar 1 UNK 0.0451 6 C5 3.5770 -0.9920 0.0500 C.ar 1 UNK 0.1959 7 C6 2.9560 -1.7730 1.0260 C.ar 1 UNK 0.0451 8 C7 1.5760 -1.9690 0.9880 C.ar 1 UNK 0.0402 9 O -0.5410 -1.5780 -0.0630 O.3 1 UNK -0.4755 10 C8 -3.5840 0.5720 -0.5210 C.3 1 UNK -0.0226 11 O1 4.9240 -0.8010 0.0870 O.3 1 UNK -0.2866 12 H -4.5660 0.5580 -0.0260 H 1 UNK 0.0314 @BOND 1 1 9 1 2 1 2 1 3 2 10 1 4 3 4 ar 5 3 9 1 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 11 1 10 6 7 ar 11 7 8 ar 12 10 12 1 @MOLECULE FDBF04445_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3220 -0.5320 -0.6240 C.3 1 UNK 0.2054 2 C1 -2.6980 -0.5410 0.0280 C.3 1 UNK 0.0473 3 C2 0.8160 -1.3850 -0.0250 C.ar 1 UNK 0.1388 4 C3 1.4360 -0.6050 -1.0010 C.ar 1 UNK 0.0400 5 C4 2.8170 -0.4080 -0.9630 C.ar 1 UNK 0.0397 6 C5 3.5770 -0.9920 0.0500 C.ar 1 UNK 0.1339 7 C6 2.9560 -1.7730 1.0260 C.ar 1 UNK 0.0397 8 C7 1.5760 -1.9690 0.9880 C.ar 1 UNK 0.0400 9 O -0.5410 -1.5780 -0.0630 O.3 1 UNK -0.4755 10 C8 -3.5840 0.5720 -0.5210 C.3 1 UNK 0.0040 11 O1 4.9240 -0.8010 0.0870 O.3 1 UNK -0.5055 12 H 5.3060 0.1470 -0.3210 H 1 UNK 0.2922 @BOND 1 1 9 1 2 1 2 1 3 2 10 1 4 3 4 ar 5 3 9 1 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 11 1 10 6 7 ar 11 7 8 ar 12 11 12 1 @MOLECULE FDBF04446_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 0.4280 -0.4420 C.3 1 UNK 0.2009 2 C1 6.7060 0.7930 0.2860 C.3 1 UNK 0.0211 3 C2 0.8160 -1.3850 -0.0250 C.ar 1 UNK 0.1959 4 C3 1.4360 -0.6050 -1.0010 C.ar 1 UNK 0.0451 5 C4 2.8170 -0.4080 -0.9630 C.ar 1 UNK 0.0402 6 C5 3.5770 -0.9920 0.0500 C.ar 1 UNK 0.1387 7 C6 2.9560 -1.7730 1.0260 C.ar 1 UNK 0.0402 8 C7 1.5760 -1.9690 0.9880 C.ar 1 UNK 0.0451 9 O -0.5410 -1.5780 -0.0630 O.3 1 UNK -0.2866 10 O1 4.9240 -0.8010 0.0870 O.3 1 UNK -0.4758 11 H 7.1240 1.7430 -0.0780 H 1 UNK 0.0350 @BOND 1 1 10 1 2 1 2 1 3 2 11 1 4 3 4 ar 5 3 9 1 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 10 1 10 6 7 ar 11 7 8 ar @MOLECULE FDBF04446_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 0.4280 -0.4420 C.3 1 UNK 0.2055 2 C1 6.7060 0.7930 0.2860 C.3 1 UNK 0.0512 3 C2 0.8160 -1.3850 -0.0250 C.ar 1 UNK 0.1339 4 C3 1.4360 -0.6050 -1.0010 C.ar 1 UNK 0.0397 5 C4 2.8170 -0.4080 -0.9630 C.ar 1 UNK 0.0400 6 C5 3.5770 -0.9920 0.0500 C.ar 1 UNK 0.1388 7 C6 2.9560 -1.7730 1.0260 C.ar 1 UNK 0.0400 8 C7 1.5760 -1.9690 0.9880 C.ar 1 UNK 0.0397 9 O -0.5410 -1.5780 -0.0630 O.3 1 UNK -0.5055 10 O1 4.9240 -0.8010 0.0870 O.3 1 UNK -0.4755 11 H -1.1450 -0.7690 -0.4970 H 1 UNK 0.2922 @BOND 1 1 10 1 2 1 2 1 3 3 4 ar 4 3 9 1 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 10 1 9 6 7 ar 10 7 8 ar 11 9 11 1 @MOLECULE FDBF04446_H_3 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 0.4280 -0.4420 C.3 1 UNK 0.1805 2 C1 -1.3220 -0.5320 -0.6240 C.3 1 UNK 0.2055 3 C2 -2.6980 -0.5410 0.0280 C.3 1 UNK 0.0512 4 C3 0.8160 -1.3850 -0.0250 C.ar 1 UNK 0.1388 5 C4 1.4360 -0.6050 -1.0010 C.ar 1 UNK 0.0400 6 C5 2.8170 -0.4080 -0.9630 C.ar 1 UNK 0.0400 7 C6 3.5770 -0.9920 0.0500 C.ar 1 UNK 0.1383 8 C7 2.9560 -1.7730 1.0260 C.ar 1 UNK 0.0400 9 C8 1.5760 -1.9690 0.9880 C.ar 1 UNK 0.0400 10 O -0.5410 -1.5780 -0.0630 O.3 1 UNK -0.4755 11 O1 4.9240 -0.8010 0.0870 O.3 1 UNK -0.4799 12 H 6.3490 0.6920 0.0840 H 1 UNK 0.0811 @BOND 1 1 12 1 2 1 11 1 3 2 10 1 4 2 3 1 5 4 5 ar 6 4 10 1 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar @MOLECULE FDBF04446_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4200 0.4280 -0.4420 C.3 1 UNK 0.2525 2 C1 -1.3220 -0.5320 -0.6240 C.3 1 UNK 0.2009 3 C2 -2.6980 -0.5410 0.0280 C.3 1 UNK 0.0211 4 C3 0.8160 -1.3850 -0.0250 C.ar 1 UNK 0.1387 5 C4 1.4360 -0.6050 -1.0010 C.ar 1 UNK 0.0400 6 C5 2.8170 -0.4080 -0.9630 C.ar 1 UNK 0.0400 7 C6 3.5770 -0.9920 0.0500 C.ar 1 UNK 0.1389 8 C7 2.9560 -1.7730 1.0260 C.ar 1 UNK 0.0400 9 C8 1.5760 -1.9690 0.9880 C.ar 1 UNK 0.0400 10 O -0.5410 -1.5780 -0.0630 O.3 1 UNK -0.4758 11 O1 4.9240 -0.8010 0.0870 O.3 1 UNK -0.4714 12 H -3.3370 0.2620 -0.3680 H 1 UNK 0.0350 @BOND 1 1 11 1 2 2 10 1 3 2 3 1 4 3 12 1 5 4 5 ar 6 4 10 1 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 11 1 11 7 8 ar 12 8 9 ar @MOLECULE FDBF04447_H_1 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -2.4110 0.1220 C.3 1 UNK 0.1637 2 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3772 3 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4346 4 C1 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1764 5 C2 2.5480 0.7740 -0.9110 C.ar 1 UNK 0.0399 6 C3 1.6840 -0.3230 -0.9290 C.ar 1 UNK 0.0015 7 C4 1.6650 -1.2360 0.1400 C.ar 1 UNK 0.0102 8 C5 2.5100 -1.0620 1.2400 C.ar 1 UNK 0.0383 9 C6 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1762 10 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4346 11 C7 4.8180 1.5630 1.6620 C.3 1 UNK 0.4294 12 H -1.2020 -2.8880 0.7310 H 1 UNK 0.2109 @BOND 1 1 7 1 2 1 2 1 3 2 12 1 4 3 4 1 5 3 11 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 1 13 10 11 1 @MOLECULE FDBF04447_H_2 12 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -2.4110 0.1220 C.3 1 UNK 0.2081 2 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.2152 3 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4347 4 C1 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1758 5 C2 2.5480 0.7740 -0.9110 C.ar 1 UNK 0.0316 6 C3 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0434 7 C4 1.6650 -1.2360 0.1400 C.ar 1 UNK 0.0061 8 C5 2.5100 -1.0620 1.2400 C.ar 1 UNK 0.0378 9 C6 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1761 10 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4346 11 C7 4.8180 1.5630 1.6620 C.3 1 UNK 0.4294 12 H 1.0210 -0.4620 -1.7950 H 1 UNK 0.0629 @BOND 1 1 7 1 2 1 2 1 3 3 4 1 4 3 11 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 12 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 1 13 10 11 1 @MOLECULE FDBF04448_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -2.4110 0.1220 C.3 1 UNK 0.2084 2 C1 0.7830 -0.5110 -2.1060 C.3 1 UNK 0.0000 3 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.2152 4 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4346 5 C2 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1761 6 C3 2.5480 0.7740 -0.9110 C.ar 1 UNK 0.0354 7 C4 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0247 8 C5 1.6650 -1.2360 0.1400 C.ar 1 UNK 0.0095 9 C6 2.5100 -1.0620 1.2400 C.ar 1 UNK 0.0381 10 C7 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1762 11 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4346 12 C8 4.8180 1.5630 1.6620 C.3 1 UNK 0.4294 13 H 1.2510 -1.1210 -2.8930 H 1 UNK 0.0361 @BOND 1 1 8 1 2 1 3 1 3 2 13 1 4 2 7 1 5 4 5 1 6 4 12 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 1 14 11 12 1 @MOLECULE FDBF04448_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -2.4110 0.1220 C.3 1 UNK 0.1634 2 C1 0.7830 -0.5110 -2.1060 C.3 1 UNK 0.0309 3 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3772 4 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4346 5 C2 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1761 6 C3 2.5480 0.7740 -0.9110 C.ar 1 UNK 0.0357 7 C4 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0203 8 C5 1.6650 -1.2360 0.1400 C.ar 1 UNK 0.0062 9 C6 2.5100 -1.0620 1.2400 C.ar 1 UNK 0.0380 10 C7 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1762 11 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4346 12 C8 4.8180 1.5630 1.6620 C.3 1 UNK 0.4294 13 H -1.2020 -2.8880 0.7310 H 1 UNK 0.2109 @BOND 1 1 8 1 2 1 3 1 3 2 7 1 4 3 13 1 5 4 5 1 6 4 12 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 1 14 11 12 1 @MOLECULE FDBF04449_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4090 -3.1340 0.7330 C.3 1 UNK 0.1173 2 C1 0.7420 -2.4110 0.1220 C.3 1 UNK 0.1682 3 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3535 4 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4346 5 C2 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1764 6 C3 2.5480 0.7740 -0.9110 C.ar 1 UNK 0.0399 7 C4 1.6840 -0.3230 -0.9290 C.ar 1 UNK 0.0015 8 C5 1.6650 -1.2360 0.1400 C.ar 1 UNK 0.0105 9 C6 2.5100 -1.0620 1.2400 C.ar 1 UNK 0.0383 10 C7 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1762 11 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4346 12 C8 4.8180 1.5630 1.6620 C.3 1 UNK 0.4294 13 H -2.3410 -2.8140 1.2230 H 1 UNK 0.0650 @BOND 1 1 3 1 2 1 13 1 3 2 8 1 4 2 3 1 5 4 5 1 6 4 12 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 1 14 11 12 1 @MOLECULE FDBF04449_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4090 -3.1340 0.7330 C.3 1 UNK 0.1746 2 C1 0.7420 -2.4110 0.1220 C.3 1 UNK 0.1682 3 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3464 4 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4347 5 C2 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1758 6 C3 2.5480 0.7740 -0.9110 C.ar 1 UNK 0.0316 7 C4 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0435 8 C5 1.6650 -1.2360 0.1400 C.ar 1 UNK 0.0027 9 C6 2.5100 -1.0620 1.2400 C.ar 1 UNK 0.0377 10 C7 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1761 11 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4346 12 C8 4.8180 1.5630 1.6620 C.3 1 UNK 0.4294 13 H 1.0210 -0.4620 -1.7950 H 1 UNK 0.0629 @BOND 1 1 3 1 2 2 8 1 3 2 3 1 4 4 5 1 5 4 12 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 13 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 1 14 11 12 1 @MOLECULE FDBF04450_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -2.4110 0.1220 C.3 1 UNK 0.1634 2 C1 1.4350 -1.3610 -3.2040 C.3 1 UNK 0.0047 3 C2 0.5000 -1.5760 -4.3830 C.3 1 UNK 0.0004 4 C3 0.7830 -0.5110 -2.1060 C.3 1 UNK 0.0262 5 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3772 6 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4346 7 C4 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1761 8 C5 2.5480 0.7740 -0.9110 C.ar 1 UNK 0.0357 9 C6 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0206 10 C7 1.6650 -1.2360 0.1400 C.ar 1 UNK 0.0062 11 C8 2.5100 -1.0620 1.2400 C.ar 1 UNK 0.0380 12 C9 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1762 13 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4346 14 C10 4.8180 1.5630 1.6620 C.3 1 UNK 0.4294 15 H -1.2020 -2.8880 0.7310 H 1 UNK 0.2109 @BOND 1 1 10 1 2 1 5 1 3 2 3 1 4 2 4 1 5 4 9 1 6 5 15 1 7 6 7 1 8 6 14 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 1 16 13 14 1 @MOLECULE FDBF04451_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4090 -3.1340 0.7330 C.3 1 UNK 0.1173 2 C1 0.7420 -2.4110 0.1220 C.3 1 UNK 0.1679 3 C2 0.7830 -0.5110 -2.1060 C.3 1 UNK 0.0309 4 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3535 5 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4346 6 C3 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1761 7 C4 2.5480 0.7740 -0.9110 C.ar 1 UNK 0.0357 8 C5 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0202 9 C6 1.6650 -1.2360 0.1400 C.ar 1 UNK 0.0065 10 C7 2.5100 -1.0620 1.2400 C.ar 1 UNK 0.0380 11 C8 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1762 12 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4346 13 C9 4.8180 1.5630 1.6620 C.3 1 UNK 0.4294 14 H -2.3410 -2.8140 1.2230 H 1 UNK 0.0650 @BOND 1 1 4 1 2 1 14 1 3 2 9 1 4 2 4 1 5 3 8 1 6 5 6 1 7 5 13 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 1 15 12 13 1 @MOLECULE FDBF04451_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4090 -3.1340 0.7330 C.3 1 UNK 0.1746 2 C1 0.7420 -2.4110 0.1220 C.3 1 UNK 0.1685 3 C2 0.7830 -0.5110 -2.1060 C.3 1 UNK 0.0000 4 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3463 5 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4346 6 C3 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1761 7 C4 2.5480 0.7740 -0.9110 C.ar 1 UNK 0.0354 8 C5 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0248 9 C6 1.6650 -1.2360 0.1400 C.ar 1 UNK 0.0062 10 C7 2.5100 -1.0620 1.2400 C.ar 1 UNK 0.0380 11 C8 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1762 12 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4346 13 C9 4.8180 1.5630 1.6620 C.3 1 UNK 0.4294 14 H 1.2510 -1.1210 -2.8930 H 1 UNK 0.0361 @BOND 1 1 4 1 2 2 9 1 3 2 4 1 4 3 14 1 5 3 8 1 6 5 6 1 7 5 13 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 1 15 12 13 1 @MOLECULE FDBF04452_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4090 -3.1340 0.7330 C.3 1 UNK 0.1427 2 C1 0.7420 -2.4110 0.1220 C.3 1 UNK 0.1681 3 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3490 4 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4347 5 C2 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1758 6 C3 2.5480 0.7740 -0.9110 C.ar 1 UNK 0.0316 7 C4 1.6840 -0.3230 -0.9290 C.ar 1 UNK -0.0435 8 C5 1.6650 -1.2360 0.1400 C.ar 1 UNK 0.0027 9 C6 2.5100 -1.0620 1.2400 C.ar 1 UNK 0.0377 10 C7 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1761 11 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4346 12 C8 4.8180 1.5630 1.6620 C.3 1 UNK 0.4294 13 C9 -2.6930 -2.6930 1.4080 C.3 1 UNK 0.0347 14 H 1.0210 -0.4620 -1.7950 H 1 UNK 0.0629 @BOND 1 1 3 1 2 1 13 1 3 2 8 1 4 2 3 1 5 4 5 1 6 4 12 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 14 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 1 15 11 12 1 @MOLECULE FDBF04452_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4090 -3.1340 0.7330 C.3 1 UNK 0.1381 2 C1 0.7420 -2.4110 0.1220 C.3 1 UNK 0.1687 3 O -0.4920 -2.0480 0.7250 O.3 1 UNK -0.3493 4 O1 4.2710 1.9260 0.3780 O.3 1 UNK -0.4346 5 C2 3.3710 0.9240 0.1860 C.ar 1 UNK 0.1764 6 C3 2.5480 0.7740 -0.9110 C.ar 1 UNK 0.0399 7 C4 1.6840 -0.3230 -0.9290 C.ar 1 UNK 0.0015 8 C5 1.6650 -1.2360 0.1400 C.ar 1 UNK 0.0105 9 C6 2.5100 -1.0620 1.2400 C.ar 1 UNK 0.0383 10 C7 3.3530 0.0300 1.2320 C.ar 1 UNK 0.1762 11 O2 4.2390 0.3610 2.2110 O.3 1 UNK -0.4346 12 C8 4.8180 1.5630 1.6620 C.3 1 UNK 0.4294 13 C9 -2.6930 -2.6930 1.4080 C.3 1 UNK 0.0058 14 H -3.1120 -1.8360 0.8590 H 1 UNK 0.0338 @BOND 1 1 3 1 2 1 13 1 3 2 8 1 4 2 3 1 5 4 5 1 6 4 12 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 1 14 11 12 1 15 13 14 1 @MOLECULE FDBF04453_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4160 0.5050 -0.1360 C.3 1 UNK 0.0106 2 C1 -3.0690 -1.3430 1.0030 C.3 1 UNK 0.2376 3 C2 1.7380 -1.2920 -0.2350 C.ar 1 UNK -0.0217 4 C3 1.0720 -1.6300 0.9430 C.ar 1 UNK -0.0011 5 C4 -0.3180 -1.7510 0.9490 C.ar 1 UNK 0.0366 6 C5 -1.0410 -1.5330 -0.2240 C.ar 1 UNK 0.1387 7 C6 -0.3750 -1.1960 -1.4020 C.ar 1 UNK 0.0366 8 C7 1.0150 -1.0750 -1.4070 C.ar 1 UNK -0.0011 9 O -2.4050 -1.6510 -0.2190 O.3 1 UNK -0.4727 10 O1 -5.1790 -1.7680 -0.0640 O.3 1 UNK -0.2195 11 C8 -4.4550 -0.7870 0.6840 C.3 1 UNK 0.1912 12 C9 3.2240 -1.1630 -0.2410 C.3 1 UNK 0.0310 13 H -3.8470 1.2990 0.3700 H 1 UNK 0.0339 @BOND 1 1 13 1 2 1 11 1 3 2 9 1 4 2 11 1 5 3 8 ar 6 3 12 1 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 6 9 1 12 7 8 ar 13 10 11 1 @MOLECULE FDBF04453_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8490 1.1090 0.3460 C.3 1 UNK 0.0002 2 C1 0.1140 -0.8950 -0.1920 C.ar 1 UNK 0.1387 3 C2 0.6500 -0.1460 -1.2340 C.ar 1 UNK 0.0366 4 C3 1.8700 0.5080 -1.0580 C.ar 1 UNK -0.0015 5 C4 2.5460 0.4090 0.1580 C.ar 1 UNK -0.0262 6 C5 2.0020 -0.3440 1.1980 C.ar 1 UNK -0.0015 7 C6 0.7820 -0.9980 1.0230 C.ar 1 UNK 0.0366 8 C7 -1.8900 -1.7110 0.7950 C.3 1 UNK 0.2380 9 C8 -3.7960 -0.3850 -0.2690 C.3 1 UNK 0.0395 10 O -3.5750 -2.7560 -0.5620 O.3 1 UNK -0.2191 11 C9 -3.3600 -1.7000 0.3790 C.3 1 UNK 0.1955 12 O1 -1.0830 -1.5380 -0.3660 O.3 1 UNK -0.4727 13 H 4.7230 0.5020 0.0670 H 1 UNK 0.0361 @BOND 1 1 13 1 2 1 5 1 3 2 3 ar 4 2 12 1 5 2 7 ar 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 12 1 11 8 11 1 12 9 11 1 13 10 11 1 @MOLECULE FDBF04453_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7210 -2.3030 0.0630 C.ar 1 UNK -0.0217 2 C1 0.8520 -2.6570 -0.9690 C.ar 1 UNK -0.0011 3 C2 -0.5170 -2.4220 -0.8400 C.ar 1 UNK 0.0366 4 C3 -1.0080 -1.8330 0.3200 C.ar 1 UNK 0.1387 5 C4 -0.1480 -1.4780 1.3530 C.ar 1 UNK 0.0366 6 C5 1.2210 -1.7140 1.2240 C.ar 1 UNK -0.0011 7 C6 -3.8500 0.8950 0.1910 C.3 1 UNK 0.0106 8 C7 -3.0740 -1.3470 -0.7540 C.3 1 UNK 0.2376 9 C8 3.1840 -2.5560 -0.0750 C.3 1 UNK 0.0310 10 O -2.3520 -1.6010 0.4470 O.3 1 UNK -0.4727 11 O1 -5.1200 -1.1180 0.4860 O.3 1 UNK -0.2195 12 C9 -4.2600 -0.4400 -0.4340 C.3 1 UNK 0.1912 13 H -3.2220 1.4930 -0.4860 H 1 UNK 0.0339 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 13 1 10 7 12 1 11 8 12 1 12 8 10 1 13 11 12 1 @MOLECULE FDBF04453_H_4 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7210 -2.3030 0.0630 C.ar 1 UNK -0.0262 2 C1 0.8520 -2.6570 -0.9690 C.ar 1 UNK -0.0015 3 C2 -0.5170 -2.4220 -0.8400 C.ar 1 UNK 0.0366 4 C3 -1.0080 -1.8330 0.3200 C.ar 1 UNK 0.1387 5 C4 -0.1480 -1.4780 1.3530 C.ar 1 UNK 0.0366 6 C5 1.2210 -1.7140 1.2240 C.ar 1 UNK -0.0015 7 C6 -3.8500 0.8950 0.1910 C.3 1 UNK 0.0395 8 C7 -3.0740 -1.3470 -0.7540 C.3 1 UNK 0.2380 9 C8 3.1840 -2.5560 -0.0750 C.3 1 UNK 0.0002 10 O -2.3520 -1.6010 0.4470 O.3 1 UNK -0.4727 11 O1 -5.1200 -1.1180 0.4860 O.3 1 UNK -0.2191 12 C9 -4.2600 -0.4400 -0.4340 C.3 1 UNK 0.1955 13 H 3.7250 -1.7130 -0.5300 H 1 UNK 0.0361 @BOND 1 1 2 ar 2 1 9 1 3 1 6 ar 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 6 ar 9 7 12 1 10 8 12 1 11 8 10 1 12 9 13 1 13 11 12 1 @MOLECULE FDBF04454_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.5060 -1.8360 -3.7410 C.2 1 UNK 0.0259 2 C1 9.5100 -0.5540 -4.1450 C.2 1 UNK 0.0877 3 C2 10.2510 -0.0860 -5.3900 C.2 1 UNK 0.3880 4 O 10.8100 -0.9800 -6.0800 O.co2 1 UNK -0.2405 5 O1 10.1840 1.1660 -5.5650 O.co2 1 UNK -0.2405 6 C3 8.1690 -4.0770 -1.0630 C.ar 1 UNK 0.0024 7 C4 8.9150 -3.6370 -2.1510 C.ar 1 UNK 0.0191 8 C5 8.7740 -2.3210 -2.5680 C.ar 1 UNK 0.0808 9 N 7.9450 -1.4480 -1.9430 N.ar 1 UNK -0.2537 10 C6 7.2170 -1.8850 -0.8910 C.ar 1 UNK 0.0366 11 C7 7.2970 -3.1950 -0.4300 C.ar 1 UNK 0.0106 12 H 6.5370 -1.1410 -0.4490 H 1 UNK 0.0836 @BOND 1 1 2 2 2 1 8 1 3 2 3 1 4 3 4 ar 5 3 5 ar 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 12 1 12 10 11 ar @MOLECULE FDBF04456_H_1 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.5060 -1.8360 -3.7410 C.2 1 UNK 0.0259 2 C1 9.5100 -0.5540 -4.1450 C.2 1 UNK 0.0877 3 C2 10.2510 -0.0860 -5.3900 C.2 1 UNK 0.3880 4 O 10.8100 -0.9800 -6.0800 O.co2 1 UNK -0.2405 5 O1 10.1840 1.1660 -5.5650 O.co2 1 UNK -0.2405 6 C3 8.1690 -4.0770 -1.0630 C.ar 1 UNK 0.0031 7 C4 8.9150 -3.6370 -2.1510 C.ar 1 UNK 0.0191 8 C5 8.7740 -2.3210 -2.5680 C.ar 1 UNK 0.0815 9 N 7.9450 -1.4480 -1.9430 N.ar 1 UNK -0.2460 10 C6 7.2170 -1.8850 -0.8910 C.ar 1 UNK 0.0735 11 C7 7.2970 -3.1950 -0.4300 C.ar 1 UNK 0.0185 12 C8 6.6490 0.4290 -0.3850 C.2 1 UNK -0.0074 13 C9 6.2940 -0.8750 -0.2910 C.2 1 UNK -0.0274 14 H 5.3460 -1.1390 0.2010 H 1 UNK 0.0645 @BOND 1 1 2 2 2 1 8 1 3 2 3 1 4 3 4 ar 5 3 5 ar 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 13 1 13 12 13 2 14 13 14 1 @MOLECULE FDBF04456_H_2 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.5060 -1.8360 -3.7410 C.2 1 UNK 0.0259 2 C1 9.5100 -0.5540 -4.1450 C.2 1 UNK 0.0877 3 C2 10.2510 -0.0860 -5.3900 C.2 1 UNK 0.3880 4 O 10.8100 -0.9800 -6.0800 O.co2 1 UNK -0.2405 5 O1 10.1840 1.1660 -5.5650 O.co2 1 UNK -0.2405 6 C3 8.1690 -4.0770 -1.0630 C.ar 1 UNK 0.0031 7 C4 8.9150 -3.6370 -2.1510 C.ar 1 UNK 0.0191 8 C5 8.7740 -2.3210 -2.5680 C.ar 1 UNK 0.0815 9 N 7.9450 -1.4480 -1.9430 N.ar 1 UNK -0.2454 10 C6 7.2170 -1.8850 -0.8910 C.ar 1 UNK 0.0807 11 C7 7.2970 -3.1950 -0.4300 C.ar 1 UNK 0.0191 12 C8 6.6490 0.4290 -0.3850 C.2 1 UNK -0.0513 13 C9 6.2940 -0.8750 -0.2910 C.2 1 UNK 0.0102 14 H 6.0680 1.3090 -0.0730 H 1 UNK 0.0624 @BOND 1 1 2 2 2 1 8 1 3 2 3 1 4 3 4 ar 5 3 5 ar 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 13 1 13 12 13 2 14 12 14 1 @MOLECULE FDBF04456_H_3 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.5060 -1.8360 -3.7410 C.2 1 UNK 0.0259 2 C1 9.5100 -0.5540 -4.1450 C.2 1 UNK 0.0877 3 C2 10.2510 -0.0860 -5.3900 C.2 1 UNK 0.3880 4 O 10.8100 -0.9800 -6.0800 O.co2 1 UNK -0.2405 5 O1 10.1840 1.1660 -5.5650 O.co2 1 UNK -0.2405 6 C3 8.1690 -4.0770 -1.0630 C.ar 1 UNK 0.0031 7 C4 8.9150 -3.6370 -2.1510 C.ar 1 UNK 0.0191 8 C5 8.7740 -2.3210 -2.5680 C.ar 1 UNK 0.0815 9 N 7.9450 -1.4480 -1.9430 N.ar 1 UNK -0.2454 10 C6 7.2170 -1.8850 -0.8910 C.ar 1 UNK 0.0810 11 C7 7.2970 -3.1950 -0.4300 C.ar 1 UNK 0.0191 12 C8 5.8620 1.6210 0.0370 C.3 1 UNK -0.0001 13 C9 6.6490 0.4290 -0.3850 C.2 1 UNK -0.0292 14 C10 6.2940 -0.8750 -0.2910 C.2 1 UNK 0.0142 15 H 5.9900 2.4850 -0.6320 H 1 UNK 0.0361 @BOND 1 1 2 2 2 1 8 1 3 2 3 1 4 3 4 ar 5 3 5 ar 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 14 1 13 12 15 1 14 12 13 1 15 13 14 2 @MOLECULE FDBF04456_H_4 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.5060 -1.8360 -3.7410 C.2 1 UNK 0.0259 2 C1 9.5100 -0.5540 -4.1450 C.2 1 UNK 0.0877 3 C2 10.2510 -0.0860 -5.3900 C.2 1 UNK 0.3880 4 O 10.8100 -0.9800 -6.0800 O.co2 1 UNK -0.2405 5 O1 10.1840 1.1660 -5.5650 O.co2 1 UNK -0.2405 6 C3 8.1690 -4.0770 -1.0630 C.ar 1 UNK 0.0031 7 C4 8.9150 -3.6370 -2.1510 C.ar 1 UNK 0.0191 8 C5 8.7740 -2.3210 -2.5680 C.ar 1 UNK 0.0815 9 N 7.9450 -1.4480 -1.9430 N.ar 1 UNK -0.2460 10 C6 7.2170 -1.8850 -0.8910 C.ar 1 UNK 0.0732 11 C7 7.2970 -3.1950 -0.4300 C.ar 1 UNK 0.0185 12 C8 5.8620 1.6210 0.0370 C.3 1 UNK 0.0301 13 C9 6.6490 0.4290 -0.3850 C.2 1 UNK -0.0326 14 C10 6.2940 -0.8750 -0.2910 C.2 1 UNK -0.0316 15 H 5.3460 -1.1390 0.2010 H 1 UNK 0.0642 @BOND 1 1 2 2 2 1 8 1 3 2 3 1 4 3 4 ar 5 3 5 ar 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 14 1 13 12 13 1 14 13 14 2 15 14 15 1 @MOLECULE FDBF04457_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0770 2.4610 -0.7020 O.2 1 UNK -0.2999 2 C 1.9620 1.2560 -0.4970 C.2 1 UNK 0.1368 3 O1 -0.4150 2.5490 0.4230 O.2 1 UNK -0.2878 4 C1 -0.5880 1.3820 0.0190 C.2 1 UNK 0.2149 5 C2 0.6130 0.5580 -0.4720 C.3 1 UNK 0.1323 6 H 2.8690 0.6520 -0.3480 H 1 UNK 0.1038 @BOND 1 1 2 2 2 2 5 1 3 2 6 1 4 3 4 2 5 4 5 1 @MOLECULE FDBF04458_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0770 2.4610 -0.7020 O.2 1 UNK -0.2999 2 C 1.9620 1.2560 -0.4970 C.2 1 UNK 0.1367 3 O1 -0.4150 2.5490 0.4230 O.2 1 UNK -0.2909 4 C1 -0.5880 1.3820 0.0190 C.2 1 UNK 0.1801 5 C2 0.6130 0.5580 -0.4720 C.3 1 UNK 0.1292 6 C3 -4.4150 -0.3430 0.0780 C.ar 1 UNK 0.0000 7 C4 -3.3640 -1.1050 -0.3680 C.ar 1 UNK 0.0001 8 C5 -2.0920 -0.5320 -0.3870 C.ar 1 UNK 0.0029 9 C6 -1.9140 0.7840 0.0390 C.ar 1 UNK 0.0351 10 C7 -3.0070 1.5270 0.4850 C.ar 1 UNK 0.0029 11 C8 -4.2780 0.9540 0.5050 C.ar 1 UNK 0.0001 12 H 2.8690 0.6520 -0.3480 H 1 UNK 0.1038 @BOND 1 1 2 2 2 2 5 1 3 2 12 1 4 3 4 2 5 4 5 1 6 4 9 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04458_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0770 2.4610 -0.7020 O.2 1 UNK -0.2878 2 C 1.9620 1.2560 -0.4970 C.2 1 UNK 0.2156 3 O1 -0.4150 2.5490 0.4230 O.2 1 UNK -0.2909 4 C1 -0.5880 1.3820 0.0190 C.2 1 UNK 0.1809 5 C2 0.6130 0.5580 -0.4720 C.3 1 UNK 0.1411 6 C3 -4.4150 -0.3430 0.0780 C.ar 1 UNK -0.0451 7 C4 -3.3640 -1.1050 -0.3680 C.ar 1 UNK -0.0082 8 C5 -2.0920 -0.5320 -0.3870 C.ar 1 UNK 0.0022 9 C6 -1.9140 0.7840 0.0390 C.ar 1 UNK 0.0351 10 C7 -3.0070 1.5270 0.4850 C.ar 1 UNK 0.0022 11 C8 -4.2780 0.9540 0.5050 C.ar 1 UNK -0.0082 12 H -5.4180 -0.7950 0.0920 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 5 1 3 3 4 2 4 4 5 1 5 4 9 1 6 6 7 ar 7 6 12 1 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @MOLECULE FDBF04459_H_1 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 B -0.5540 6.0200 -0.9600 B 1 UNK 0.0000 2 O -1.0480 7.6780 -0.9890 O.3 1 UNK 0.0000 3 O1 -0.2690 6.2470 -2.6480 O.3 1 UNK 0.0000 4 C -0.4290 4.7020 0.3290 C.3 1 UNK 0.0000 5 H -1.2280 3.9480 0.2720 H 1 UNK 0.0000 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 4 5 1 @MOLECULE FDBF04460_H_1 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4290 4.7020 0.3290 C.3 1 UNK 0.0896 2 C1 -2.6040 4.1860 -0.1290 C.2 1 UNK 0.2632 3 N -1.4830 3.7070 0.2540 N.am 1 UNK -0.2086 4 O -2.8180 5.4610 -0.4730 O.2 1 UNK -0.2714 5 C2 -3.7800 3.2360 -0.2010 C.3 1 UNK 0.2016 6 C3 -6.1000 3.2780 -0.1250 C.2 1 UNK 0.2661 7 N1 -5.0260 3.9850 -0.1170 N.am 1 UNK -0.1917 8 O1 -6.2070 1.9380 -0.2150 O.2 1 UNK -0.2683 9 C4 -9.9580 5.2790 0.0180 C.ar 1 UNK 0.0123 10 C5 -9.8730 3.8860 -0.0210 C.ar 1 UNK 0.0579 11 C6 -8.6210 3.2660 -0.0520 C.ar 1 UNK 0.0168 12 C7 -7.4310 4.0090 -0.0270 C.ar 1 UNK 0.0664 13 C8 -7.5340 5.4040 0.0880 C.ar 1 UNK 0.0621 14 C9 -8.7850 6.0300 0.0740 C.ar 1 UNK 0.0124 15 Cl -6.1290 6.4330 0.2660 Cl 1 UNK -0.0821 16 Cl1 -11.3370 2.9250 -0.0300 Cl 1 UNK -0.0822 17 H 0.5460 4.2180 0.1690 H 1 UNK 0.0558 @BOND 1 1 17 1 2 1 3 1 3 2 4 2 4 2 5 1 5 2 3 am 6 5 7 1 7 6 8 2 8 6 7 am 9 6 12 1 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 10 16 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 15 1 @MOLECULE FDBF04460_H_2 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4290 4.7020 0.3290 C.3 1 UNK 0.0896 2 C1 -2.6040 4.1860 -0.1290 C.2 1 UNK 0.2632 3 N -1.4830 3.7070 0.2540 N.am 1 UNK -0.2086 4 O -2.8180 5.4610 -0.4730 O.2 1 UNK -0.2714 5 C2 -3.7800 3.2360 -0.2010 C.3 1 UNK 0.2016 6 C3 -6.1000 3.2780 -0.1250 C.2 1 UNK 0.2661 7 N1 -5.0260 3.9850 -0.1170 N.am 1 UNK -0.1917 8 O1 -6.2070 1.9380 -0.2150 O.2 1 UNK -0.2683 9 C4 -9.9580 5.2790 0.0180 C.ar 1 UNK 0.0123 10 C5 -9.8730 3.8860 -0.0210 C.ar 1 UNK 0.0579 11 C6 -8.6210 3.2660 -0.0520 C.ar 1 UNK 0.0168 12 C7 -7.4310 4.0090 -0.0270 C.ar 1 UNK 0.0664 13 C8 -7.5340 5.4040 0.0880 C.ar 1 UNK 0.0621 14 C9 -8.7850 6.0300 0.0740 C.ar 1 UNK 0.0124 15 Cl -6.1290 6.4330 0.2660 Cl 1 UNK -0.0821 16 Cl1 -11.3370 2.9250 -0.0300 Cl 1 UNK -0.0822 17 H -0.5030 5.4860 -0.4380 H 1 UNK 0.0558 @BOND 1 1 17 1 2 1 3 1 3 2 4 2 4 2 5 1 5 2 3 am 6 5 7 1 7 6 8 2 8 6 7 am 9 6 12 1 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 10 16 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 13 15 1 @MOLECULE FDBF04461_H_1 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 B -0.5540 6.0200 -0.9600 B 1 UNK 0.0000 2 O -1.0480 7.6780 -0.9890 O.3 1 UNK 0.0000 3 O1 -0.2690 6.2470 -2.6480 O.3 1 UNK 0.0000 4 C 0.9430 4.0210 0.1030 C.3 1 UNK 0.0000 5 C1 -0.4290 4.7020 0.3290 C.3 1 UNK 0.0000 6 H 1.7830 4.5940 0.5230 H 1 UNK 0.0000 @BOND 1 1 3 1 2 1 2 1 3 1 5 1 4 4 5 1 5 4 6 1 @MOLECULE FDBF04461_H_2 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 B -0.5540 6.0200 -0.9600 B 1 UNK 0.0000 2 O -1.0480 7.6780 -0.9890 O.3 1 UNK 0.0000 3 O1 -0.2690 6.2470 -2.6480 O.3 1 UNK 0.0000 4 C 0.9430 4.0210 0.1030 C.3 1 UNK 0.0000 5 C1 -0.4290 4.7020 0.3290 C.3 1 UNK 0.0000 6 H -1.2280 3.9480 0.2720 H 1 UNK 0.0000 @BOND 1 1 3 1 2 1 2 1 3 1 5 1 4 4 5 1 5 5 6 1 @MOLECULE FDBF04462_H_1 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 B -0.5540 6.0200 -0.9600 B 1 UNK 0.0000 2 O -1.0480 7.6780 -0.9890 O.3 1 UNK 0.0000 3 O1 -0.2690 6.2470 -2.6480 O.3 1 UNK 0.0000 4 C 2.1320 4.8320 0.6980 C.3 1 UNK 0.0000 5 C1 2.1500 6.3140 0.2310 C.3 1 UNK 0.0000 6 C2 3.4790 4.1550 0.3220 C.3 1 UNK 0.0000 7 C3 0.9430 4.0210 0.1030 C.3 1 UNK 0.0000 8 C4 -0.4290 4.7020 0.3290 C.3 1 UNK 0.0000 9 H -1.2280 3.9480 0.2720 H 1 UNK 0.0000 @BOND 1 1 3 1 2 1 2 1 3 1 8 1 4 4 7 1 5 4 5 1 6 4 6 1 7 7 8 1 8 8 9 1 @MOLECULE FDBF04463_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.1000 3.2780 -0.1250 C.2 1 UNK 0.2622 2 N -5.0260 3.9850 -0.1170 N.am 1 UNK -0.2301 3 O -6.2070 1.9380 -0.2150 O.2 1 UNK -0.2686 4 C1 -9.9580 5.2790 0.0180 C.ar 1 UNK 0.0123 5 C2 -9.8730 3.8860 -0.0210 C.ar 1 UNK 0.0579 6 C3 -8.6210 3.2660 -0.0520 C.ar 1 UNK 0.0168 7 C4 -7.4310 4.0090 -0.0270 C.ar 1 UNK 0.0662 8 C5 -7.5340 5.4040 0.0880 C.ar 1 UNK 0.0621 9 C6 -8.7850 6.0300 0.0740 C.ar 1 UNK 0.0124 10 Cl -6.1290 6.4330 0.2660 Cl 1 UNK -0.0821 11 Cl1 -11.3370 2.9250 -0.0300 Cl 1 UNK -0.0822 12 H -4.0850 3.4190 -0.1800 H 1 UNK 0.1731 @BOND 1 1 3 2 2 1 2 am 3 1 7 1 4 2 12 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 5 11 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 10 1 @MOLECULE FDBF04464_H_1 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 B -0.5540 6.0200 -0.9600 B 1 UNK 0.0000 2 O -1.0480 7.6780 -0.9890 O.3 1 UNK 0.0000 3 O1 -0.2690 6.2470 -2.6480 O.3 1 UNK 0.0000 4 H -0.4800 5.2360 -0.1930 H 1 UNK 0.0000 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 @MOLECULE FDBF04465_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2331 2 C 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1885 3 C1 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1364 4 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2384 5 C2 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1095 6 C3 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0574 7 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.1055 8 H 1.3680 1.0900 -1.2100 H 1 UNK 0.0852 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 8 1 @MOLECULE FDBF04465_H_2 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2237 2 C 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1890 3 C1 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1356 4 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2476 5 C2 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0560 6 C3 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1110 7 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.1055 8 H 2.3270 2.1060 0.9700 H 1 UNK 0.0852 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 @MOLECULE FDBF04465_H_3 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2247 2 C 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1635 3 C1 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1343 4 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2377 5 C2 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1196 6 C3 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1210 7 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2475 8 H 1.8100 -3.5340 -0.4930 H 1 UNK 0.1716 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF04465_H_4 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2247 2 C 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1635 3 C1 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1343 4 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2377 5 C2 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1196 6 C3 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1210 7 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2475 8 H 3.3990 -3.5420 0.5310 H 1 UNK 0.1716 @BOND 1 1 6 ar 2 1 2 ar 3 2 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 1 @MOLECULE FDBF04466_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0192 2 C1 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 3 C2 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 4 C3 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 5 C4 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 6 C5 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 7 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2506 8 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.0558 9 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1094 10 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2398 11 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1179 12 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0997 13 H 2.5400 -2.6840 0.1330 H 1 UNK 0.0852 @BOND 1 1 2 ar 2 1 6 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF04466_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0185 2 C1 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 3 C2 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 4 C3 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 5 C4 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 6 C5 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 7 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2413 8 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1194 9 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1187 10 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2490 11 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0544 12 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0910 13 H 2.3270 2.1060 0.9700 H 1 UNK 0.0851 @BOND 1 1 2 ar 2 1 6 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 11 13 1 @MOLECULE FDBF04466_H_3 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0192 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 7 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2490 8 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.0559 9 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1094 10 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2413 11 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1004 12 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1172 13 H 2.5400 -2.6840 0.1330 H 1 UNK 0.0852 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF04467_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0883 2 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2245 3 C1 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1666 4 C2 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1345 5 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2377 6 C3 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1196 7 C4 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1210 8 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2237 9 H 0.5720 -3.5890 -0.2430 H 1 UNK 0.0558 @BOND 1 1 9 1 2 1 8 1 3 2 7 ar 4 2 3 ar 5 3 8 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar @MOLECULE FDBF04467_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1372 2 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2345 3 C1 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1663 4 C2 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1345 5 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2384 6 C3 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1095 7 C4 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0573 8 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2172 9 H 1.3680 1.0900 -1.2100 H 1 UNK 0.0852 @BOND 1 1 8 1 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 9 1 @MOLECULE FDBF04467_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1372 2 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2252 3 C1 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1669 4 C2 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1338 5 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2476 6 C3 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0560 7 C4 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1109 8 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2171 9 H 2.3270 2.1060 0.9700 H 1 UNK 0.0852 @BOND 1 1 8 1 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 9 1 @MOLECULE FDBF04467_H_4 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1097 2 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2262 3 C1 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1479 4 C2 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1329 5 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 6 C3 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1196 7 C4 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1209 8 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3154 9 H 3.3990 -3.5420 0.5310 H 1 UNK 0.1483 @BOND 1 1 8 1 2 2 7 ar 3 2 3 ar 4 3 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 1 @MOLECULE FDBF04469_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0186 2 C1 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 3 C2 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 4 C3 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 5 C4 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 6 C5 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 7 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2253 8 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1890 9 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1356 10 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2476 11 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0545 12 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0925 13 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.1055 14 H 2.3270 2.1060 0.9700 H 1 UNK 0.0852 @BOND 1 1 2 ar 2 1 6 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 14 1 @MOLECULE FDBF04469_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0192 2 C1 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 3 C2 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 4 C3 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 5 C4 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 6 C5 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 7 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2263 8 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1634 9 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1343 10 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 11 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1180 12 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1019 13 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2475 14 H 1.8100 -3.5340 -0.4930 H 1 UNK 0.1716 @BOND 1 1 2 ar 2 1 6 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF04469_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0192 2 C1 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 3 C2 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 4 C3 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 5 C4 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 6 C5 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 7 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2263 8 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1634 9 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1343 10 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 11 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1180 12 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1019 13 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2475 14 H 3.3990 -3.5420 0.5310 H 1 UNK 0.1716 @BOND 1 1 2 ar 2 1 6 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF04470_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0185 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 7 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2331 8 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1885 9 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1363 10 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2399 11 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0911 12 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0558 13 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.1055 14 H 1.3680 1.0900 -1.2100 H 1 UNK 0.0852 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 14 1 @MOLECULE FDBF04470_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0192 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 7 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2248 8 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1635 9 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1342 10 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2393 11 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1005 12 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1194 13 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2475 14 H 1.8100 -3.5340 -0.4930 H 1 UNK 0.1716 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF04470_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0192 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 7 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2248 8 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1635 9 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1342 10 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2393 11 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1005 12 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1194 13 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2475 14 H 3.3990 -3.5420 0.5310 H 1 UNK 0.1716 @BOND 1 1 6 ar 2 1 11 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 8 ar 10 8 13 1 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF04473_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0942 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0234 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0234 4 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2345 5 C3 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1662 6 C4 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1345 7 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2384 8 C5 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1095 9 C6 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0573 10 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2208 11 H 1.3680 1.0900 -1.2100 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 10 1 3 1 2 1 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 11 1 @MOLECULE FDBF04473_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0942 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0234 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0234 4 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2252 5 C3 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1668 6 C4 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1338 7 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2476 8 C5 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0560 9 C6 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1109 10 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2208 11 H 2.3270 2.1060 0.9700 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 10 1 3 1 2 1 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 @MOLECULE FDBF04473_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0705 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0212 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0212 4 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2262 5 C3 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1479 6 C4 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1329 7 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 8 C5 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1196 9 C6 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1209 10 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3185 11 H 1.8100 -3.5340 -0.4930 H 1 UNK 0.1482 @BOND 1 1 3 1 2 1 10 1 3 1 2 1 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF04473_H_4 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0740 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0215 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0215 4 C3 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0662 5 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2259 6 C4 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1508 7 C5 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1331 8 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 9 C6 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1196 10 C7 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1210 11 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2976 12 H 0.5720 -3.5890 -0.2430 H 1 UNK 0.0538 @BOND 1 1 3 1 2 1 11 1 3 1 2 1 4 4 12 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04473_H_5 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0743 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0215 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0215 4 C3 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1135 5 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2359 6 C4 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1503 7 C5 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1330 8 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2385 9 C6 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1095 10 C7 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0573 11 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2919 12 H 1.3680 1.0900 -1.2100 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 11 1 3 1 2 1 4 4 11 1 5 5 10 ar 6 5 6 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 12 1 @MOLECULE FDBF04473_H_6 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0743 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0215 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0215 4 C3 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1135 5 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2266 6 C4 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1510 7 C5 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1323 8 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2477 9 C6 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0560 10 C7 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1109 11 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2919 12 H 2.3270 2.1060 0.9700 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 11 1 3 1 2 1 4 4 11 1 5 5 10 ar 6 5 6 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 @MOLECULE FDBF04474_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1094 2 C1 0.1820 -3.5430 -0.0750 C.3 1 UNK -0.0029 3 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2245 4 C2 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1669 5 C3 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1345 6 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2377 7 C4 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1196 8 C5 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1210 9 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2194 10 H -0.5890 -4.0860 -0.6400 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 9 1 3 2 10 1 4 3 8 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar @MOLECULE FDBF04474_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1139 2 C1 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0252 3 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2345 4 C2 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1663 5 C3 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1345 6 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2384 7 C4 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1095 8 C5 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0573 9 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2191 10 H 1.3680 1.0900 -1.2100 H 1 UNK 0.0852 @BOND 1 1 2 1 2 1 9 1 3 3 8 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 10 1 @MOLECULE FDBF04474_H_3 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1139 2 C1 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0252 3 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2252 4 C2 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1668 5 C3 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1338 6 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2476 7 C4 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0560 8 C5 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1109 9 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2190 10 H 2.3270 2.1060 0.9700 H 1 UNK 0.0852 @BOND 1 1 2 1 2 1 9 1 3 3 8 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 10 1 @MOLECULE FDBF04474_H_4 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0883 2 C1 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0230 3 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2262 4 C2 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1479 5 C3 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1329 6 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 7 C4 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1196 8 C5 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1209 9 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3169 10 H 3.3990 -3.5420 0.5310 H 1 UNK 0.1482 @BOND 1 1 2 1 2 1 9 1 3 3 8 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 1 @MOLECULE FDBF04475_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0883 2 C1 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0192 3 C2 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 4 C3 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 5 C4 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 6 C5 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 7 C6 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 8 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2261 9 C7 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1665 10 C8 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1345 11 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 12 C9 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1180 13 C10 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1019 14 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2237 15 H 0.5720 -3.5890 -0.2430 H 1 UNK 0.0558 @BOND 1 1 15 1 2 1 14 1 3 2 3 ar 4 2 7 ar 5 2 13 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 8 13 ar 11 8 9 ar 12 9 14 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF04475_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1372 2 C1 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0186 3 C2 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 4 C3 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 5 C4 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 6 C5 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 7 C6 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 8 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2267 9 C7 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1668 10 C8 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1338 11 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2477 12 C9 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0545 13 C10 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0924 14 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2171 15 H 2.3270 2.1060 0.9700 H 1 UNK 0.0852 @BOND 1 1 14 1 2 2 3 ar 3 2 7 ar 4 2 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 13 ar 10 8 9 ar 11 9 14 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 15 1 @MOLECULE FDBF04475_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1097 2 C1 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0192 3 C2 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 4 C3 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 5 C4 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 6 C5 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 7 C6 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 8 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2277 9 C7 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1479 10 C8 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1329 11 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 12 C9 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1180 13 C10 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1018 14 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3154 15 H 3.3990 -3.5420 0.5310 H 1 UNK 0.1483 @BOND 1 1 14 1 2 2 3 ar 3 2 7 ar 4 2 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 13 ar 10 8 9 ar 11 9 14 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF04476_H_1 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0192 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 7 N 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3154 8 N1 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2262 9 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1479 10 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1328 11 N2 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2393 12 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1005 13 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1194 14 C10 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1097 15 H 3.3990 -3.5420 0.5310 H 1 UNK 0.1483 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 7 9 1 10 7 15 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF04476_H_2 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0185 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 7 N 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2172 8 N1 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2346 9 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1663 10 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1344 11 N2 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2400 12 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0911 13 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0558 14 C10 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1372 15 H 1.3680 1.0900 -1.2100 H 1 UNK 0.0852 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 7 9 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 15 1 @MOLECULE FDBF04476_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0192 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 7 N 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2237 8 N1 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2245 9 C6 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1666 10 C7 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1345 11 N2 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2393 12 C8 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1005 13 C9 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1194 14 C10 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0883 15 H 0.5720 -3.5890 -0.2430 H 1 UNK 0.0558 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 7 9 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF04477_H_1 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0743 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0215 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0215 4 C3 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0876 5 C4 0.1820 -3.5430 -0.0750 C.3 1 UNK -0.0048 6 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2259 7 C5 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1510 8 C6 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1331 9 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 10 C7 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1196 11 C8 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1210 12 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2940 13 H -0.5890 -4.0860 -0.6400 H 1 UNK 0.0330 @BOND 1 1 3 1 2 1 12 1 3 1 2 1 4 4 5 1 5 4 12 1 6 5 13 1 7 6 11 ar 8 6 7 ar 9 7 12 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @MOLECULE FDBF04477_H_2 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0743 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0215 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0215 4 C3 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0922 5 C4 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0232 6 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2359 7 C5 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1503 8 C6 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1330 9 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2385 10 C7 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1095 11 C8 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0573 12 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2937 13 H 1.3680 1.0900 -1.2100 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 12 1 3 1 2 1 4 4 5 1 5 4 12 1 6 6 11 ar 7 6 7 ar 8 7 12 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 13 1 @MOLECULE FDBF04477_H_3 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0743 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0215 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0215 4 C3 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0922 5 C4 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0232 6 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2266 7 C5 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1510 8 C6 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1323 9 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2477 10 C7 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0560 11 C8 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1109 12 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2936 13 H 2.3270 2.1060 0.9700 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 12 1 3 1 2 1 4 4 5 1 5 4 12 1 6 6 11 ar 7 6 7 ar 8 7 12 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 13 1 @MOLECULE FDBF04478_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0942 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0234 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0234 4 C3 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0186 5 C4 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 6 C5 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 7 C6 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 8 C7 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 9 C8 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 10 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2267 11 C9 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1667 12 C10 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1338 13 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2477 14 C11 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0545 15 C12 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0924 16 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2208 17 H 2.3270 2.1060 0.9700 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 16 1 3 1 2 1 4 4 5 ar 5 4 9 ar 6 4 15 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 15 ar 12 10 11 ar 13 11 16 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 @MOLECULE FDBF04478_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0705 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0212 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0212 4 C3 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0192 5 C4 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 6 C5 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 7 C6 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 8 C7 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 9 C8 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 10 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2277 11 C9 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1478 12 C10 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1329 13 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 14 C11 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1180 15 C12 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1018 16 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3185 17 H 1.8100 -3.5340 -0.4930 H 1 UNK 0.1482 @BOND 1 1 3 1 2 1 16 1 3 1 2 1 4 4 5 ar 5 4 9 ar 6 4 15 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 15 ar 12 10 11 ar 13 11 16 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 16 17 1 @MOLECULE FDBF04478_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0740 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0215 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0215 4 C3 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0662 5 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2275 6 C4 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1507 7 C5 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1331 8 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 9 C6 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1180 10 C7 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1018 11 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2976 12 C8 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0192 13 C9 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 14 C10 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 15 C11 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 16 C12 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 17 C13 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 18 H 0.5720 -3.5890 -0.2430 H 1 UNK 0.0538 @BOND 1 1 3 1 2 1 11 1 3 1 2 1 4 4 18 1 5 4 11 1 6 5 10 ar 7 5 6 ar 8 6 11 1 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 12 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF04478_H_4 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0743 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0215 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0215 4 C3 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1135 5 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2282 6 C4 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1510 7 C5 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1323 8 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2477 9 C6 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0545 10 C7 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0924 11 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2919 12 C8 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0186 13 C9 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 14 C10 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 15 C11 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 16 C12 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 17 C13 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 18 H 2.3270 2.1060 0.9700 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 11 1 3 1 2 1 4 4 11 1 5 5 10 ar 6 5 6 ar 7 6 11 1 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 18 1 13 10 12 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @MOLECULE FDBF04479_H_1 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0942 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0234 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0234 4 C3 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0185 5 C4 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 6 C5 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 7 C6 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 8 C7 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 9 C8 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 10 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2346 11 C9 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1662 12 C10 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1344 13 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2400 14 C11 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0911 15 C12 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0558 16 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2208 17 H 1.3680 1.0900 -1.2100 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 16 1 3 1 2 1 4 4 9 ar 5 4 14 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 15 ar 12 10 11 ar 13 11 16 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 17 1 @MOLECULE FDBF04479_H_2 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0705 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0212 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0212 4 C3 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0192 5 C4 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 6 C5 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 7 C6 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 8 C7 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 9 C8 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 10 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2262 11 C9 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1479 12 C10 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1328 13 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2393 14 C11 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1005 15 C12 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1194 16 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3185 17 H 1.8100 -3.5340 -0.4930 H 1 UNK 0.1482 @BOND 1 1 3 1 2 1 16 1 3 1 2 1 4 4 9 ar 5 4 14 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 15 ar 12 10 11 ar 13 11 16 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 16 17 1 @MOLECULE FDBF04479_H_3 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0743 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0215 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0215 4 C3 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0185 5 C4 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 6 C5 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 7 C6 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 8 C7 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 9 C8 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 10 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2359 11 C9 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1503 12 C10 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1330 13 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2400 14 C11 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0911 15 C12 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0557 16 C13 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1135 17 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2919 18 H 1.3680 1.0900 -1.2100 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 17 1 3 1 2 1 4 4 9 ar 5 4 14 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 15 ar 12 10 11 ar 13 11 17 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 18 1 19 16 17 1 @MOLECULE FDBF04479_H_4 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6770 -3.7270 0.6760 C.3 1 UNK 0.0740 2 C1 3.1430 -4.7560 1.6630 C.3 1 UNK 0.0215 3 C2 4.4760 -4.3880 -0.4390 C.3 1 UNK 0.0215 4 C3 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0192 5 C4 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 6 C5 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 7 C6 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 8 C7 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 9 C8 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 10 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2260 11 C9 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1508 12 C10 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1330 13 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2393 14 C11 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1005 15 C12 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1194 16 C13 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0662 17 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2976 18 H 0.5720 -3.5890 -0.2430 H 1 UNK 0.0538 @BOND 1 1 3 1 2 1 17 1 3 1 2 1 4 4 9 ar 5 4 14 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 15 ar 12 10 11 ar 13 11 17 1 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 16 18 1 19 16 17 1 @MOLECULE FDBF04480_H_1 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1136 2 C1 -0.8900 -4.2980 -0.8610 C.3 1 UNK -0.0246 3 C2 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0189 4 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2245 5 C3 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1669 6 C4 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1345 7 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2377 8 C5 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1196 9 C6 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1210 10 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2190 11 H -1.8910 -4.1460 -0.4290 H 1 UNK 0.0313 @BOND 1 1 3 1 2 1 10 1 3 2 11 1 4 2 3 1 5 4 9 ar 6 4 5 ar 7 5 10 1 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @MOLECULE FDBF04480_H_2 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1139 2 C1 -0.8900 -4.2980 -0.8610 C.3 1 UNK 0.0019 3 C2 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0234 4 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2345 5 C3 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1663 6 C4 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1345 7 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2384 8 C5 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1095 9 C6 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0573 10 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2191 11 H 1.3680 1.0900 -1.2100 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 10 1 3 2 3 1 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 11 1 @MOLECULE FDBF04480_H_3 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1139 2 C1 -0.8900 -4.2980 -0.8610 C.3 1 UNK 0.0019 3 C2 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0234 4 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2252 5 C3 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1668 6 C4 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1338 7 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2476 8 C5 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0560 9 C6 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1109 10 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2190 11 H 2.3270 2.1060 0.9700 H 1 UNK 0.0852 @BOND 1 1 3 1 2 1 10 1 3 2 3 1 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 @MOLECULE FDBF04480_H_4 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0882 2 C1 -0.8900 -4.2980 -0.8610 C.3 1 UNK 0.0018 3 C2 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0212 4 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2262 5 C3 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1479 6 C4 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1329 7 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 8 C5 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1196 9 C6 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1209 10 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3169 11 H 3.3990 -3.5420 0.5310 H 1 UNK 0.1482 @BOND 1 1 3 1 2 1 10 1 3 2 3 1 4 4 9 ar 5 4 5 ar 6 5 10 1 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 1 @MOLECULE FDBF04481_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1094 2 C1 0.1820 -3.5430 -0.0750 C.3 1 UNK -0.0029 3 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2261 4 C2 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1668 5 C3 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1345 6 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 7 C4 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1180 8 C5 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1019 9 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2194 10 C6 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0192 11 C7 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 12 C8 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 13 C9 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 14 C10 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 15 C11 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 16 H -0.5890 -4.0860 -0.6400 H 1 UNK 0.0330 @BOND 1 1 2 1 2 1 9 1 3 2 16 1 4 3 8 ar 5 3 4 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 10 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF04481_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1139 2 C1 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0252 3 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2267 4 C2 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1668 5 C3 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1338 6 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2477 7 C4 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0545 8 C5 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0924 9 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2190 10 C6 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0186 11 C7 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 12 C8 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 13 C9 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 14 C10 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 15 C11 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 16 H 2.3270 2.1060 0.9700 H 1 UNK 0.0852 @BOND 1 1 2 1 2 1 9 1 3 3 8 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 16 1 11 8 10 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF04481_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0883 2 C1 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0230 3 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2277 4 C2 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1479 5 C3 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1329 6 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2378 7 C4 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1180 8 C5 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1018 9 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3169 10 C6 1.2200 1.2780 -1.4580 C.ar 1 UNK 0.0192 11 C7 1.9910 1.8000 -2.4970 C.ar 1 UNK 0.0015 12 C8 1.3890 2.5600 -3.4990 C.ar 1 UNK 0.0000 13 C9 0.0150 2.7990 -3.4630 C.ar 1 UNK 0.0000 14 C10 -0.7570 2.2770 -2.4250 C.ar 1 UNK 0.0000 15 C11 -0.1540 1.5170 -1.4230 C.ar 1 UNK 0.0015 16 H 3.3990 -3.5420 0.5310 H 1 UNK 0.1482 @BOND 1 1 2 1 2 1 9 1 3 3 8 ar 4 3 4 ar 5 4 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 10 1 11 9 16 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @MOLECULE FDBF04482_H_1 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0192 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 7 C6 0.1820 -3.5430 -0.0750 C.3 1 UNK -0.0029 8 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2245 9 C7 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1669 10 C8 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1345 11 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2393 12 C9 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1005 13 C10 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1194 14 C11 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1094 15 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2194 16 H -0.5890 -4.0860 -0.6400 H 1 UNK 0.0330 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 7 16 1 10 8 13 ar 11 8 9 ar 12 9 15 1 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 1 @MOLECULE FDBF04482_H_2 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0185 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 7 C6 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0252 8 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2346 9 C7 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1663 10 C8 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1344 11 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2400 12 C9 2.3530 1.0310 0.7400 C.ar 1 UNK 0.0911 13 C10 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.0558 14 C11 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.1139 15 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.2191 16 H 1.3680 1.0900 -1.2100 H 1 UNK 0.0852 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 8 13 ar 10 8 9 ar 11 9 15 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 16 1 17 14 15 1 @MOLECULE FDBF04482_H_3 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3190 2.4430 1.0420 C.ar 1 UNK 0.0192 2 C1 1.2290 2.9830 1.7260 C.ar 1 UNK 0.0015 3 C2 1.1950 4.3470 2.0180 C.ar 1 UNK 0.0000 4 C3 2.2510 5.1700 1.6280 C.ar 1 UNK 0.0000 5 C4 3.3410 4.6300 0.9440 C.ar 1 UNK 0.0000 6 C5 3.3750 3.2670 0.6520 C.ar 1 UNK 0.0015 7 C6 0.1820 -3.5430 -0.0750 C.3 1 UNK 0.0230 8 N 1.8920 -0.8330 -0.6720 N.ar 1 UNK -0.2262 9 C7 2.4680 -1.5960 0.2770 C.ar 1 UNK 0.1479 10 C8 2.9780 -1.0560 1.4370 C.ar 1 UNK 0.1328 11 N1 2.9300 0.2680 1.6890 N.ar 1 UNK -0.2393 12 C9 2.3530 1.0310 0.7400 C.ar 1 UNK 0.1005 13 C10 1.8430 0.4900 -0.4200 C.ar 1 UNK 0.1194 14 C11 1.5750 -3.7060 -0.6770 C.3 1 UNK 0.0883 15 N2 2.5590 -2.9830 0.0930 N.pl3 1 UNK -0.3169 16 H 3.3990 -3.5420 0.5310 H 1 UNK 0.1482 @BOND 1 1 6 ar 2 1 12 1 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 14 1 9 8 13 ar 10 8 9 ar 11 9 15 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 17 15 16 1 @MOLECULE FDBF04484_H_1 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6190 1.0870 -1.9250 O.2 1 UNK -0.2446 2 C 10.0820 0.3380 -1.0760 C.ar 1 UNK 0.3490 3 N 9.4020 -0.4100 -0.1290 N.ar 1 UNK -0.2400 4 C1 10.3570 -1.0620 0.5650 C.ar 1 UNK 0.2070 5 N1 11.5740 -0.8330 0.1880 N.ar 1 UNK -0.1476 6 N2 11.4390 0.0460 -0.8450 N.ar 1 UNK -0.2259 7 C2 5.2600 -0.5960 0.4450 C.ar 1 UNK 0.0001 8 C3 6.1120 -1.3430 1.2590 C.ar 1 UNK 0.0015 9 C4 7.4920 -1.2810 1.0680 C.ar 1 UNK 0.0177 10 C5 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0698 11 C6 7.1700 0.2750 -0.7520 C.ar 1 UNK 0.0177 12 C7 5.7900 0.2120 -0.5610 C.ar 1 UNK 0.0015 13 H 12.2760 0.4690 -1.4190 H 1 UNK 0.1937 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 13 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF04484_H_2 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.6190 1.0870 -1.9250 O.2 1 UNK -0.2424 2 C 10.0820 0.3380 -1.0760 C.ar 1 UNK 0.3730 3 N 9.4020 -0.4100 -0.1290 N.ar 1 UNK -0.2383 4 C1 10.3570 -1.0620 0.5650 C.ar 1 UNK 0.2094 5 N1 11.5740 -0.8330 0.1880 N.ar 1 UNK -0.1222 6 N2 11.4390 0.0460 -0.8450 N.ar 1 UNK -0.0878 7 C2 5.2600 -0.5960 0.4450 C.ar 1 UNK -0.0450 8 C3 6.1120 -1.3430 1.2590 C.ar 1 UNK -0.0068 9 C4 7.4920 -1.2810 1.0680 C.ar 1 UNK 0.0171 10 C5 8.0210 -0.4720 0.0620 C.ar 1 UNK 0.0698 11 C6 7.1700 0.2750 -0.7520 C.ar 1 UNK 0.0171 12 C7 5.7900 0.2120 -0.5610 C.ar 1 UNK -0.0068 13 H 4.1720 -0.6450 0.5950 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 6 ar 3 2 3 ar 4 3 10 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 12 ar 9 7 13 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @MOLECULE FDBF04484_H_3 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 17.4850 5.8580 -0.4370 O.2 1 UNK -0.2444 2 C 18.0970 4.8320 -0.1880 C.ar 1 UNK 0.3524 3 N 19.4350 4.7320 -0.0280 N.ar 1 UNK -0.1984 4 N1 19.7110 3.3500 0.2580 N.ar 1 UNK -0.1441 5 C1 18.5860 2.7720 0.2410 C.ar 1 UNK 0.2073 6 N2 17.5640 3.6000 -0.0220 N.ar 1 UNK -0.2398 7 C2 13.4810 2.5190 -0.2650 C.ar 1 UNK -0.0450 8 C3 14.4550 1.5570 0.0200 C.ar 1 UNK -0.0068 9 C4 15.8030 1.9140 0.0990 C.ar 1 UNK 0.0171 10 C5 16.1930 3.2400 -0.1050 C.ar 1 UNK 0.0698 11 C6 15.2220 4.2050 -0.3920 C.ar 1 UNK 0.0171 12 C7 13.8750 3.8450 -0.4720 C.ar 1 UNK -0.0068 13 C8 20.3410 5.8620 -0.1190 C.3 1 UNK 0.1587 14 H 12.4190 2.2380 -0.3230 H 1 UNK 0.0630 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 10 1 9 7 12 ar 10 7 14 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar @MOLECULE FDBF04484_H_4 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 17.4850 5.8580 -0.4370 O.2 1 UNK -0.2444 2 C 18.0970 4.8320 -0.1880 C.ar 1 UNK 0.3520 3 N 19.4350 4.7320 -0.0280 N.ar 1 UNK -0.2048 4 N1 19.7110 3.3500 0.2580 N.ar 1 UNK -0.1445 5 C1 18.5860 2.7720 0.2410 C.ar 1 UNK 0.2073 6 N2 17.5640 3.6000 -0.0220 N.ar 1 UNK -0.2398 7 C2 13.4810 2.5190 -0.2650 C.ar 1 UNK 0.0001 8 C3 14.4550 1.5570 0.0200 C.ar 1 UNK 0.0015 9 C4 15.8030 1.9140 0.0990 C.ar 1 UNK 0.0177 10 C5 16.1930 3.2400 -0.1050 C.ar 1 UNK 0.0698 11 C6 15.2220 4.2050 -0.3920 C.ar 1 UNK 0.0177 12 C7 13.8750 3.8450 -0.4720 C.ar 1 UNK 0.0015 13 C8 20.3410 5.8620 -0.1190 C.3 1 UNK 0.1068 14 H 21.2240 5.5860 -0.7140 H 1 UNK 0.0590 @BOND 1 1 2 2 2 2 3 ar 3 2 6 ar 4 3 13 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 10 1 9 7 12 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 @MOLECULE FDBF04484_H_5 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 Br 0.2120 4.1380 0.8090 Br 1 UNK -0.0059 2 C -1.0940 2.7760 0.5800 C.ar 1 UNK 0.2046 3 N -0.8730 1.4360 0.4890 N.ar 1 UNK -0.2752 4 C1 -2.1030 0.8710 0.3360 C.ar 1 UNK 0.1250 5 N1 -3.0230 1.8090 0.3320 N.ar 1 UNK -0.1367 6 N2 -2.3810 3.0210 0.4870 N.ar 1 UNK -0.1220 7 C2 2.8130 -0.5030 0.7910 C.ar 1 UNK 0.0001 8 C3 2.3660 -0.1130 -0.4820 C.ar 1 UNK 0.0014 9 C4 1.1200 0.5450 -0.6070 C.ar 1 UNK 0.0162 10 C5 0.3570 0.7950 0.5460 C.ar 1 UNK 0.0666 11 C6 0.8160 0.4010 1.8030 C.ar 1 UNK 0.0176 12 C7 2.0420 -0.2470 1.9250 C.ar 1 UNK 0.0015 13 C8 0.6730 0.9350 -1.8800 C.ar 1 UNK 0.0014 14 C9 1.4440 0.6790 -3.0140 C.ar 1 UNK 0.0000 15 C10 2.6700 0.0310 -2.8920 C.ar 1 UNK 0.0000 16 C11 3.1290 -0.3630 -1.6340 C.ar 1 UNK 0.0000 17 H -2.2790 -0.2090 0.2310 H 1 UNK 0.1052 @BOND 1 1 2 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 17 1 7 4 5 ar 8 5 6 ar 9 7 8 ar 10 7 12 ar 11 8 16 ar 12 8 9 ar 13 9 13 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF04484_H_6 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 Br 0.2120 4.1380 0.8090 Br 1 UNK -0.0059 2 C -1.0940 2.7760 0.5800 C.ar 1 UNK 0.2051 3 N -0.8730 1.4360 0.4890 N.ar 1 UNK -0.2662 4 C1 -2.1030 0.8710 0.3360 C.ar 1 UNK 0.2072 5 N1 -3.0230 1.8090 0.3320 N.ar 1 UNK -0.1247 6 N2 -2.3810 3.0210 0.4870 N.ar 1 UNK -0.1212 7 C2 2.8130 -0.5030 0.7910 C.ar 1 UNK -0.0450 8 C3 2.3660 -0.1130 -0.4820 C.ar 1 UNK -0.0063 9 C4 1.1200 0.5450 -0.6070 C.ar 1 UNK 0.0156 10 C5 0.3570 0.7950 0.5460 C.ar 1 UNK 0.0673 11 C6 0.8160 0.4010 1.8030 C.ar 1 UNK 0.0170 12 C7 2.0420 -0.2470 1.9250 C.ar 1 UNK -0.0068 13 C8 0.6730 0.9350 -1.8800 C.ar 1 UNK 0.0014 14 C9 1.4440 0.6790 -3.0140 C.ar 1 UNK 0.0000 15 C10 2.6700 0.0310 -2.8920 C.ar 1 UNK -0.0000 16 C11 3.1290 -0.3630 -1.6340 C.ar 1 UNK -0.0006 17 H 3.7740 -1.0170 0.9380 H 1 UNK 0.0630 @BOND 1 1 2 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 17 1 10 7 12 ar 11 8 16 ar 12 8 9 ar 13 9 13 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @MOLECULE FDBF04485_H_1 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 Br 0.2120 4.1380 0.8090 Br 1 UNK -0.0045 2 C -1.0940 2.7760 0.5800 C.ar 1 UNK 0.2193 3 N -0.8730 1.4360 0.4890 N.ar 1 UNK -0.2069 4 C1 -2.1030 0.8710 0.3360 C.ar 1 UNK 0.1412 5 N1 -3.0230 1.8090 0.3320 N.ar 1 UNK -0.1352 6 N2 -2.3810 3.0210 0.4870 N.ar 1 UNK -0.1205 7 H -2.2790 -0.2090 0.2310 H 1 UNK 0.1067 @BOND 1 1 2 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 4 7 1 6 4 5 ar 7 5 6 ar @MOLECULE FDBF04485_H_2 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 Br 0.2120 4.1380 0.8090 Br 1 UNK -0.0065 2 C -1.0940 2.7760 0.5800 C.ar 1 UNK 0.1980 3 N -0.8730 1.4360 0.4890 N.ar 1 UNK -0.3134 4 C1 -2.1030 0.8710 0.3360 C.ar 1 UNK 0.1996 5 N1 -3.0230 1.8090 0.3320 N.ar 1 UNK -0.1253 6 N2 -2.3810 3.0210 0.4870 N.ar 1 UNK -0.1218 7 H 0.1020 0.9280 0.5340 H 1 UNK 0.1695 @BOND 1 1 2 1 2 2 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar @MOLECULE FDBF04486_H_10 18 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9490 -1.0670 -10.2380 C.3 1 UNK 0.3209 2 O -8.8080 0.0810 -9.3610 O.3 1 UNK -0.4530 3 C1 -9.0820 -0.1010 -8.0260 C.ar 1 UNK 0.1417 4 C2 -9.8530 -1.1630 -7.5380 C.ar 1 UNK 0.0499 5 C3 -10.0660 -1.2600 -6.1600 C.ar 1 UNK 0.0038 6 C4 -9.5110 -0.3070 -5.2870 C.ar 1 UNK -0.0081 7 C5 -8.7370 0.7520 -5.7770 C.ar 1 UNK -0.0421 8 C6 -8.5390 0.8520 -7.1590 C.ar 1 UNK 0.0287 9 C7 -10.4200 -2.0870 -8.5110 C.ar 1 UNK 0.0658 10 N -10.0320 -1.9690 -9.8260 N.ar 1 UNK -0.2903 11 C8 -10.7860 -2.7930 -10.6380 C.ar 1 UNK 0.0629 12 C9 -11.5720 -3.5780 -9.7920 C.ar 1 UNK 0.0173 13 C10 -11.3310 -3.1240 -8.4570 C.ar 1 UNK 0.0188 14 C11 -12.4060 -4.5700 -10.3660 C.ar 1 UNK 0.0015 15 C12 -12.4380 -4.7610 -11.7630 C.ar 1 UNK 0.0001 16 C13 -11.6690 -3.9260 -12.5750 C.ar 1 UNK 0.0015 17 C14 -10.8460 -2.9320 -12.0330 C.ar 1 UNK 0.0173 18 H -8.2920 1.4860 -5.0880 H 1 UNK 0.0631 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 18 1 12 9 10 ar 13 9 13 ar 14 10 11 ar 15 11 17 ar 16 11 12 ar 17 12 14 ar 18 12 13 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF04486_H_11 18 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9490 -1.0670 -10.2380 C.3 1 UNK 0.2349 2 O -8.8080 0.0810 -9.3610 O.3 1 UNK -0.4616 3 C1 -9.0820 -0.1010 -8.0260 C.ar 1 UNK 0.1417 4 C2 -9.8530 -1.1630 -7.5380 C.ar 1 UNK 0.0499 5 C3 -10.0660 -1.2600 -6.1600 C.ar 1 UNK 0.0045 6 C4 -9.5110 -0.3070 -5.2870 C.ar 1 UNK 0.0002 7 C5 -8.7370 0.7520 -5.7770 C.ar 1 UNK 0.0031 8 C6 -8.5390 0.8520 -7.1590 C.ar 1 UNK 0.0370 9 C7 -10.4200 -2.0870 -8.5110 C.ar 1 UNK 0.0654 10 N -10.0320 -1.9690 -9.8260 N.ar 1 UNK -0.2982 11 C8 -10.7860 -2.7930 -10.6380 C.ar 1 UNK 0.0625 12 C9 -11.5720 -3.5780 -9.7920 C.ar 1 UNK 0.0173 13 C10 -11.3310 -3.1240 -8.4570 C.ar 1 UNK 0.0188 14 C11 -12.4060 -4.5700 -10.3660 C.ar 1 UNK 0.0015 15 C12 -12.4380 -4.7610 -11.7630 C.ar 1 UNK 0.0001 16 C13 -11.6690 -3.9260 -12.5750 C.ar 1 UNK 0.0015 17 C14 -10.8460 -2.9320 -12.0330 C.ar 1 UNK 0.0173 18 H -7.9970 -1.6000 -10.3760 H 1 UNK 0.1042 @BOND 1 1 18 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 8 ar 7 4 9 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 9 13 ar 14 10 11 ar 15 11 17 ar 16 11 12 ar 17 12 14 ar 18 12 13 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar @MOLECULE FDBF04486_H_1 23 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9490 -1.0670 -10.2380 C.3 1 UNK 0.3209 2 O -8.8080 0.0810 -9.3610 O.3 1 UNK -0.4530 3 C1 -9.0820 -0.1010 -8.0260 C.ar 1 UNK 0.1417 4 C2 -9.8530 -1.1630 -7.5380 C.ar 1 UNK 0.0499 5 C3 -10.0660 -1.2600 -6.1600 C.ar 1 UNK 0.0038 6 C4 -9.5110 -0.3070 -5.2870 C.ar 1 UNK -0.0081 7 C5 -8.7370 0.7520 -5.7770 C.ar 1 UNK -0.0421 8 C6 -8.5390 0.8520 -7.1590 C.ar 1 UNK 0.0287 9 C7 -10.4200 -2.0870 -8.5110 C.ar 1 UNK 0.0658 10 N -10.0320 -1.9690 -9.8260 N.ar 1 UNK -0.2903 11 C8 -10.7860 -2.7930 -10.6380 C.ar 1 UNK 0.0629 12 C9 -11.5720 -3.5780 -9.7920 C.ar 1 UNK 0.0174 13 C10 -11.3310 -3.1240 -8.4570 C.ar 1 UNK 0.0188 14 C11 -12.4060 -4.5700 -10.3660 C.ar 1 UNK 0.0030 15 C12 -12.4380 -4.7610 -11.7630 C.ar 1 UNK 0.0193 16 C13 -11.6690 -3.9260 -12.5750 C.ar 1 UNK 0.0030 17 C14 -10.8460 -2.9320 -12.0330 C.ar 1 UNK 0.0173 18 N1 -14.4170 -6.2710 -11.7340 N.ar 1 UNK -0.2224 19 C15 -13.2830 -5.7970 -12.3450 C.ar 1 UNK 0.1022 20 C16 -13.0870 -6.4550 -13.5410 C.ar 1 UNK 0.1197 21 N2 -14.1290 -7.3430 -13.6540 N.ar 1 UNK -0.2209 22 C17 -14.9170 -7.1960 -12.5370 C.ar 1 UNK 0.1990 23 H -8.2920 1.4860 -5.0880 H 1 UNK 0.0631 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 23 1 12 9 10 ar 13 9 13 ar 14 10 11 ar 15 11 17 ar 16 11 12 ar 17 12 14 ar 18 12 13 ar 19 14 15 ar 20 15 16 ar 21 15 19 1 22 16 17 ar 23 18 22 ar 24 18 19 ar 25 19 20 ar 26 20 21 ar 27 21 22 ar @MOLECULE FDBF04486_H_2 23 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9490 -1.0670 -10.2380 C.3 1 UNK 0.2349 2 O -8.8080 0.0810 -9.3610 O.3 1 UNK -0.4616 3 C1 -9.0820 -0.1010 -8.0260 C.ar 1 UNK 0.1417 4 C2 -9.8530 -1.1630 -7.5380 C.ar 1 UNK 0.0499 5 C3 -10.0660 -1.2600 -6.1600 C.ar 1 UNK 0.0045 6 C4 -9.5110 -0.3070 -5.2870 C.ar 1 UNK 0.0002 7 C5 -8.7370 0.7520 -5.7770 C.ar 1 UNK 0.0031 8 C6 -8.5390 0.8520 -7.1590 C.ar 1 UNK 0.0370 9 C7 -10.4200 -2.0870 -8.5110 C.ar 1 UNK 0.0654 10 N -10.0320 -1.9690 -9.8260 N.ar 1 UNK -0.2982 11 C8 -10.7860 -2.7930 -10.6380 C.ar 1 UNK 0.0625 12 C9 -11.5720 -3.5780 -9.7920 C.ar 1 UNK 0.0174 13 C10 -11.3310 -3.1240 -8.4570 C.ar 1 UNK 0.0188 14 C11 -12.4060 -4.5700 -10.3660 C.ar 1 UNK 0.0030 15 C12 -12.4380 -4.7610 -11.7630 C.ar 1 UNK 0.0193 16 C13 -11.6690 -3.9260 -12.5750 C.ar 1 UNK 0.0030 17 C14 -10.8460 -2.9320 -12.0330 C.ar 1 UNK 0.0173 18 N1 -14.4170 -6.2710 -11.7340 N.ar 1 UNK -0.2224 19 C15 -13.2830 -5.7970 -12.3450 C.ar 1 UNK 0.1022 20 C16 -13.0870 -6.4550 -13.5410 C.ar 1 UNK 0.1197 21 N2 -14.1290 -7.3430 -13.6540 N.ar 1 UNK -0.2209 22 C17 -14.9170 -7.1960 -12.5370 C.ar 1 UNK 0.1990 23 H -7.9970 -1.6000 -10.3760 H 1 UNK 0.1042 @BOND 1 1 23 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 8 ar 7 4 9 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 9 13 ar 14 10 11 ar 15 11 17 ar 16 11 12 ar 17 12 14 ar 18 12 13 ar 19 14 15 ar 20 15 16 ar 21 15 19 1 22 16 17 ar 23 18 22 ar 24 18 19 ar 25 19 20 ar 26 20 21 ar 27 21 22 ar @MOLECULE FDBF04486_H_3 23 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9490 -1.0670 -10.2380 C.3 1 UNK 0.3209 2 O -8.8080 0.0810 -9.3610 O.3 1 UNK -0.4530 3 C1 -9.0820 -0.1010 -8.0260 C.ar 1 UNK 0.1423 4 C2 -9.8530 -1.1630 -7.5380 C.ar 1 UNK 0.0499 5 C3 -10.0660 -1.2600 -6.1600 C.ar 1 UNK 0.0045 6 C4 -9.5110 -0.3070 -5.2870 C.ar 1 UNK 0.0002 7 C5 -8.7370 0.7520 -5.7770 C.ar 1 UNK 0.0031 8 C6 -8.5390 0.8520 -7.1590 C.ar 1 UNK 0.0370 9 C7 -10.4200 -2.0870 -8.5110 C.ar 1 UNK 0.0658 10 N -10.0320 -1.9690 -9.8260 N.ar 1 UNK -0.2903 11 C8 -10.7860 -2.7930 -10.6380 C.ar 1 UNK 0.0629 12 C9 -11.5720 -3.5780 -9.7920 C.ar 1 UNK 0.0174 13 C10 -11.3310 -3.1240 -8.4570 C.ar 1 UNK 0.0188 14 C11 -12.4060 -4.5700 -10.3660 C.ar 1 UNK 0.0030 15 C12 -12.4380 -4.7610 -11.7630 C.ar 1 UNK 0.0193 16 C13 -11.6690 -3.9260 -12.5750 C.ar 1 UNK 0.0030 17 C14 -10.8460 -2.9320 -12.0330 C.ar 1 UNK 0.0173 18 N1 -14.4170 -6.2710 -11.7340 N.ar 1 UNK -0.2332 19 C15 -13.2830 -5.7970 -12.3450 C.ar 1 UNK 0.1014 20 C16 -13.0870 -6.4550 -13.5410 C.ar 1 UNK 0.1189 21 N2 -14.1290 -7.3430 -13.6540 N.ar 1 UNK -0.2317 22 C17 -14.9170 -7.1960 -12.5370 C.ar 1 UNK 0.1175 23 H -15.8240 -7.7900 -12.3500 H 1 UNK 0.1047 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 ar 12 9 13 ar 13 10 11 ar 14 11 17 ar 15 11 12 ar 16 12 14 ar 17 12 13 ar 18 14 15 ar 19 15 16 ar 20 15 19 1 21 16 17 ar 22 18 22 ar 23 18 19 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar 27 22 23 1 @MOLECULE FDBF04486_H_4 23 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9490 -1.0670 -10.2380 C.3 1 UNK 0.3209 2 O -8.8080 0.0810 -9.3610 O.3 1 UNK -0.4530 3 C1 -9.0820 -0.1010 -8.0260 C.ar 1 UNK 0.1423 4 C2 -9.8530 -1.1630 -7.5380 C.ar 1 UNK 0.0499 5 C3 -10.0660 -1.2600 -6.1600 C.ar 1 UNK 0.0045 6 C4 -9.5110 -0.3070 -5.2870 C.ar 1 UNK 0.0018 7 C5 -8.7370 0.7520 -5.7770 C.ar 1 UNK 0.0223 8 C6 -8.5390 0.8520 -7.1590 C.ar 1 UNK 0.0386 9 C7 -10.4200 -2.0870 -8.5110 C.ar 1 UNK 0.0658 10 N -10.0320 -1.9690 -9.8260 N.ar 1 UNK -0.2903 11 C8 -10.7860 -2.7930 -10.6380 C.ar 1 UNK 0.0629 12 C9 -11.5720 -3.5780 -9.7920 C.ar 1 UNK 0.0167 13 C10 -11.3310 -3.1240 -8.4570 C.ar 1 UNK 0.0188 14 C11 -12.4060 -4.5700 -10.3660 C.ar 1 UNK -0.0068 15 C12 -12.4380 -4.7610 -11.7630 C.ar 1 UNK -0.0450 16 C13 -11.6690 -3.9260 -12.5750 C.ar 1 UNK -0.0068 17 C14 -10.8460 -2.9320 -12.0330 C.ar 1 UNK 0.0167 18 C15 -8.1490 1.7230 -4.8660 C.ar 1 UNK 0.1023 19 C16 -6.9610 2.3900 -5.0640 C.ar 1 UNK 0.1197 20 N1 -6.8060 3.1700 -3.9530 N.ar 1 UNK -0.2209 21 C17 -7.9150 3.0170 -3.1560 C.ar 1 UNK 0.1990 22 N2 -8.7090 2.1010 -3.6640 N.ar 1 UNK -0.2224 23 H -13.0760 -5.5420 -12.2020 H 1 UNK 0.0630 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 18 1 12 9 10 ar 13 9 13 ar 14 10 11 ar 15 11 17 ar 16 11 12 ar 17 12 14 ar 18 12 13 ar 19 14 15 ar 20 15 16 ar 21 15 23 1 22 16 17 ar 23 18 19 ar 24 18 22 ar 25 19 20 ar 26 20 21 ar 27 21 22 ar @MOLECULE FDBF04486_H_5 23 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9490 -1.0670 -10.2380 C.3 1 UNK 0.2349 2 O -8.8080 0.0810 -9.3610 O.3 1 UNK -0.4616 3 C1 -9.0820 -0.1010 -8.0260 C.ar 1 UNK 0.1418 4 C2 -9.8530 -1.1630 -7.5380 C.ar 1 UNK 0.0499 5 C3 -10.0660 -1.2600 -6.1600 C.ar 1 UNK 0.0045 6 C4 -9.5110 -0.3070 -5.2870 C.ar 1 UNK 0.0018 7 C5 -8.7370 0.7520 -5.7770 C.ar 1 UNK 0.0223 8 C6 -8.5390 0.8520 -7.1590 C.ar 1 UNK 0.0386 9 C7 -10.4200 -2.0870 -8.5110 C.ar 1 UNK 0.0654 10 N -10.0320 -1.9690 -9.8260 N.ar 1 UNK -0.2982 11 C8 -10.7860 -2.7930 -10.6380 C.ar 1 UNK 0.0625 12 C9 -11.5720 -3.5780 -9.7920 C.ar 1 UNK 0.0173 13 C10 -11.3310 -3.1240 -8.4570 C.ar 1 UNK 0.0188 14 C11 -12.4060 -4.5700 -10.3660 C.ar 1 UNK 0.0015 15 C12 -12.4380 -4.7610 -11.7630 C.ar 1 UNK 0.0001 16 C13 -11.6690 -3.9260 -12.5750 C.ar 1 UNK 0.0015 17 C14 -10.8460 -2.9320 -12.0330 C.ar 1 UNK 0.0173 18 C15 -8.1490 1.7230 -4.8660 C.ar 1 UNK 0.1023 19 C16 -6.9610 2.3900 -5.0640 C.ar 1 UNK 0.1197 20 N1 -6.8060 3.1700 -3.9530 N.ar 1 UNK -0.2209 21 C17 -7.9150 3.0170 -3.1560 C.ar 1 UNK 0.1990 22 N2 -8.7090 2.1010 -3.6640 N.ar 1 UNK -0.2224 23 H -7.9970 -1.6000 -10.3760 H 1 UNK 0.1042 @BOND 1 1 23 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 8 ar 7 4 9 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 7 18 1 13 9 10 ar 14 9 13 ar 15 10 11 ar 16 11 17 ar 17 11 12 ar 18 12 14 ar 19 12 13 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 18 19 ar 24 18 22 ar 25 19 20 ar 26 20 21 ar 27 21 22 ar @MOLECULE FDBF04486_H_6 23 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9490 -1.0670 -10.2380 C.3 1 UNK 0.3209 2 O -8.8080 0.0810 -9.3610 O.3 1 UNK -0.4530 3 C1 -9.0820 -0.1010 -8.0260 C.ar 1 UNK 0.1423 4 C2 -9.8530 -1.1630 -7.5380 C.ar 1 UNK 0.0499 5 C3 -10.0660 -1.2600 -6.1600 C.ar 1 UNK 0.0045 6 C4 -9.5110 -0.3070 -5.2870 C.ar 1 UNK 0.0018 7 C5 -8.7370 0.7520 -5.7770 C.ar 1 UNK 0.0222 8 C6 -8.5390 0.8520 -7.1590 C.ar 1 UNK 0.0386 9 C7 -10.4200 -2.0870 -8.5110 C.ar 1 UNK 0.0658 10 N -10.0320 -1.9690 -9.8260 N.ar 1 UNK -0.2903 11 C8 -10.7860 -2.7930 -10.6380 C.ar 1 UNK 0.0629 12 C9 -11.5720 -3.5780 -9.7920 C.ar 1 UNK 0.0173 13 C10 -11.3310 -3.1240 -8.4570 C.ar 1 UNK 0.0188 14 C11 -12.4060 -4.5700 -10.3660 C.ar 1 UNK 0.0015 15 C12 -12.4380 -4.7610 -11.7630 C.ar 1 UNK 0.0001 16 C13 -11.6690 -3.9260 -12.5750 C.ar 1 UNK 0.0015 17 C14 -10.8460 -2.9320 -12.0330 C.ar 1 UNK 0.0173 18 C15 -8.1490 1.7230 -4.8660 C.ar 1 UNK 0.1015 19 C16 -6.9610 2.3900 -5.0640 C.ar 1 UNK 0.1189 20 N1 -6.8060 3.1700 -3.9530 N.ar 1 UNK -0.2317 21 C17 -7.9150 3.0170 -3.1560 C.ar 1 UNK 0.1175 22 N2 -8.7090 2.1010 -3.6640 N.ar 1 UNK -0.2332 23 H -8.0950 3.5940 -2.2370 H 1 UNK 0.1047 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 18 1 12 9 10 ar 13 9 13 ar 14 10 11 ar 15 11 17 ar 16 11 12 ar 17 12 14 ar 18 12 13 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 18 19 ar 23 18 22 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar 27 21 23 1 @MOLECULE FDBF04486_H_7 24 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9490 -1.0670 -10.2380 C.3 1 UNK 0.2805 2 O -8.8080 0.0810 -9.3610 O.3 1 UNK -0.4541 3 C1 -9.0820 -0.1010 -8.0260 C.ar 1 UNK 0.1424 4 C2 -9.8530 -1.1630 -7.5380 C.ar 1 UNK 0.0499 5 C3 -10.0660 -1.2600 -6.1600 C.ar 1 UNK 0.0045 6 C4 -9.5110 -0.3070 -5.2870 C.ar 1 UNK 0.0002 7 C5 -8.7370 0.7520 -5.7770 C.ar 1 UNK 0.0031 8 C6 -8.5390 0.8520 -7.1590 C.ar 1 UNK 0.0370 9 C7 -10.4200 -2.0870 -8.5110 C.ar 1 UNK 0.0660 10 N -10.0320 -1.9690 -9.8260 N.ar 1 UNK -0.2913 11 C8 -10.7860 -2.7930 -10.6380 C.ar 1 UNK 0.0630 12 C9 -11.5720 -3.5780 -9.7920 C.ar 1 UNK 0.0167 13 C10 -11.3310 -3.1240 -8.4570 C.ar 1 UNK 0.0188 14 C11 -12.4060 -4.5700 -10.3660 C.ar 1 UNK -0.0068 15 C12 -12.4380 -4.7610 -11.7630 C.ar 1 UNK -0.0450 16 C13 -11.6690 -3.9260 -12.5750 C.ar 1 UNK -0.0068 17 C14 -10.8460 -2.9320 -12.0330 C.ar 1 UNK 0.0167 18 C15 -7.6250 -1.8080 -10.4300 C.ar 1 UNK 0.0401 19 C16 -6.6720 -1.9240 -9.4040 C.ar 1 UNK 0.0012 20 C17 -5.4800 -2.6260 -9.6010 C.ar 1 UNK -0.0001 21 C18 -5.2240 -3.2390 -10.8230 C.ar 1 UNK -0.0000 22 C19 -6.1520 -3.1400 -11.8540 C.ar 1 UNK -0.0001 23 C20 -7.3360 -2.4250 -11.6620 C.ar 1 UNK 0.0012 24 H -13.0760 -5.5420 -12.2020 H 1 UNK 0.0630 @BOND 1 1 18 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 8 ar 7 4 9 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 9 10 ar 13 9 13 ar 14 10 11 ar 15 11 17 ar 16 11 12 ar 17 12 14 ar 18 12 13 ar 19 14 15 ar 20 15 16 ar 21 15 24 1 22 16 17 ar 23 18 23 ar 24 18 19 ar 25 19 20 ar 26 20 21 ar 27 21 22 ar 28 22 23 ar @MOLECULE FDBF04486_H_8 24 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9490 -1.0670 -10.2380 C.3 1 UNK 0.2805 2 O -8.8080 0.0810 -9.3610 O.3 1 UNK -0.4541 3 C1 -9.0820 -0.1010 -8.0260 C.ar 1 UNK 0.1418 4 C2 -9.8530 -1.1630 -7.5380 C.ar 1 UNK 0.0499 5 C3 -10.0660 -1.2600 -6.1600 C.ar 1 UNK 0.0038 6 C4 -9.5110 -0.3070 -5.2870 C.ar 1 UNK -0.0081 7 C5 -8.7370 0.7520 -5.7770 C.ar 1 UNK -0.0421 8 C6 -8.5390 0.8520 -7.1590 C.ar 1 UNK 0.0287 9 C7 -10.4200 -2.0870 -8.5110 C.ar 1 UNK 0.0660 10 N -10.0320 -1.9690 -9.8260 N.ar 1 UNK -0.2913 11 C8 -10.7860 -2.7930 -10.6380 C.ar 1 UNK 0.0631 12 C9 -11.5720 -3.5780 -9.7920 C.ar 1 UNK 0.0173 13 C10 -11.3310 -3.1240 -8.4570 C.ar 1 UNK 0.0188 14 C11 -12.4060 -4.5700 -10.3660 C.ar 1 UNK 0.0015 15 C12 -12.4380 -4.7610 -11.7630 C.ar 1 UNK 0.0001 16 C13 -11.6690 -3.9260 -12.5750 C.ar 1 UNK 0.0015 17 C14 -10.8460 -2.9320 -12.0330 C.ar 1 UNK 0.0173 18 C15 -7.6250 -1.8080 -10.4300 C.ar 1 UNK 0.0401 19 C16 -6.6720 -1.9240 -9.4040 C.ar 1 UNK 0.0012 20 C17 -5.4800 -2.6260 -9.6010 C.ar 1 UNK -0.0001 21 C18 -5.2240 -3.2390 -10.8230 C.ar 1 UNK -0.0000 22 C19 -6.1520 -3.1400 -11.8540 C.ar 1 UNK -0.0001 23 C20 -7.3360 -2.4250 -11.6620 C.ar 1 UNK 0.0012 24 H -8.2920 1.4860 -5.0880 H 1 UNK 0.0631 @BOND 1 1 18 1 2 1 10 1 3 1 2 1 4 2 3 1 5 3 4 ar 6 3 8 ar 7 4 9 1 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 7 24 1 13 9 10 ar 14 9 13 ar 15 10 11 ar 16 11 17 ar 17 11 12 ar 18 12 14 ar 19 12 13 ar 20 14 15 ar 21 15 16 ar 22 16 17 ar 23 18 23 ar 24 18 19 ar 25 19 20 ar 26 20 21 ar 27 21 22 ar 28 22 23 ar @MOLECULE FDBF04486_H_9 18 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9490 -1.0670 -10.2380 C.3 1 UNK 0.3209 2 O -8.8080 0.0810 -9.3610 O.3 1 UNK -0.4530 3 C1 -9.0820 -0.1010 -8.0260 C.ar 1 UNK 0.1423 4 C2 -9.8530 -1.1630 -7.5380 C.ar 1 UNK 0.0499 5 C3 -10.0660 -1.2600 -6.1600 C.ar 1 UNK 0.0045 6 C4 -9.5110 -0.3070 -5.2870 C.ar 1 UNK 0.0002 7 C5 -8.7370 0.7520 -5.7770 C.ar 1 UNK 0.0031 8 C6 -8.5390 0.8520 -7.1590 C.ar 1 UNK 0.0370 9 C7 -10.4200 -2.0870 -8.5110 C.ar 1 UNK 0.0658 10 N -10.0320 -1.9690 -9.8260 N.ar 1 UNK -0.2903 11 C8 -10.7860 -2.7930 -10.6380 C.ar 1 UNK 0.0629 12 C9 -11.5720 -3.5780 -9.7920 C.ar 1 UNK 0.0167 13 C10 -11.3310 -3.1240 -8.4570 C.ar 1 UNK 0.0188 14 C11 -12.4060 -4.5700 -10.3660 C.ar 1 UNK -0.0068 15 C12 -12.4380 -4.7610 -11.7630 C.ar 1 UNK -0.0450 16 C13 -11.6690 -3.9260 -12.5750 C.ar 1 UNK -0.0068 17 C14 -10.8460 -2.9320 -12.0330 C.ar 1 UNK 0.0167 18 H -13.0760 -5.5420 -12.2020 H 1 UNK 0.0630 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 9 1 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 9 10 ar 12 9 13 ar 13 10 11 ar 14 11 17 ar 15 11 12 ar 16 12 14 ar 17 12 13 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar @MOLECULE FDBF04487_H_1 11 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8440 2.6720 -4.4780 O.3 1 UNK -0.5039 2 C -2.8100 3.4810 -4.9170 C.ar 1 UNK 0.1529 3 C1 -3.1800 4.6920 -5.5060 C.ar 1 UNK 0.1370 4 N -2.3400 5.6660 -5.9550 N.ar 1 UNK -0.2219 5 C2 -1.0440 5.3460 -5.7850 C.ar 1 UNK 0.1625 6 N1 0.0070 6.1450 -6.1470 N.ar 1 UNK -0.2251 7 C3 1.1900 5.5350 -5.8080 C.ar 1 UNK 0.1007 8 C4 0.8890 4.3090 -5.2530 C.ar 1 UNK 0.0238 9 C5 -0.5280 4.1750 -5.2430 C.ar 1 UNK 0.0404 10 C6 -1.4440 3.1860 -4.8340 C.ar 1 UNK 0.0413 11 H -3.6300 1.8040 -3.8370 H 1 UNK 0.2923 @BOND 1 1 2 1 2 1 11 1 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 9 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar @MOLECULE FDBF04488_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4290 -4.9290 -9.9600 C.3 1 UNK -0.0262 2 C1 -2.8350 -6.3060 -10.3290 C.3 1 UNK 0.0008 3 C2 -1.5420 -6.1250 -11.1340 C.3 1 UNK 0.0318 4 C3 -1.8080 -5.4570 -12.4840 C.3 1 UNK 0.1421 5 O -3.1770 -5.5660 -12.8800 O.3 1 UNK -0.3538 6 C4 -3.7080 -6.8680 -12.6510 C.3 1 UNK 0.1421 7 C5 -3.8100 -7.1570 -11.1540 C.3 1 UNK 0.0318 8 H -4.1560 -5.0450 -9.1420 H 1 UNK 0.0313 @BOND 1 1 2 1 2 1 8 1 3 2 7 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 @MOLECULE FDBF04489_H_1 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2280 1.2380 1.8650 C.3 1 UNK -0.0045 2 C1 1.9050 2.5080 2.3280 C.2 1 UNK -0.0527 3 C2 2.2200 2.8670 3.6020 C.2 1 UNK -0.0349 4 C3 2.8780 4.2250 3.8980 C.3 1 UNK 0.0254 5 C4 3.5170 4.9570 2.6970 C.3 1 UNK 0.0043 6 C5 2.5560 4.8550 1.5100 C.3 1 UNK 0.0046 7 C6 2.2640 3.4070 1.1490 C.3 1 UNK 0.0214 8 C7 3.7210 6.4430 3.0440 C.3 1 UNK 0.0003 9 C8 4.8880 4.3470 2.3530 C.3 1 UNK 0.0003 10 H 0.1350 1.2430 1.9840 H 1 UNK 0.0358 @BOND 1 1 10 1 2 1 2 1 3 2 7 1 4 2 3 2 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 5 8 1 10 6 7 1 @MOLECULE FDBF04489_H_2 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2280 1.2380 1.8650 C.3 1 UNK 0.0254 2 C1 1.9050 2.5080 2.3280 C.2 1 UNK -0.0555 3 C2 2.2200 2.8670 3.6020 C.2 1 UNK -0.0750 4 C3 2.8780 4.2250 3.8980 C.3 1 UNK 0.0172 5 C4 3.5170 4.9570 2.6970 C.3 1 UNK 0.0037 6 C5 2.5560 4.8550 1.5100 C.3 1 UNK 0.0046 7 C6 2.2640 3.4070 1.1490 C.3 1 UNK 0.0211 8 C7 3.7210 6.4430 3.0440 C.3 1 UNK 0.0003 9 C8 4.8880 4.3470 2.3530 C.3 1 UNK 0.0003 10 H 2.0310 2.2740 4.5090 H 1 UNK 0.0578 @BOND 1 1 2 1 2 2 7 1 3 2 3 2 4 3 4 1 5 3 10 1 6 4 5 1 7 5 6 1 8 5 9 1 9 5 8 1 10 6 7 1 @MOLECULE FDBF04491_H_1 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.7610 -2.1750 -7.0150 C.ar 1 UNK -0.0433 2 C1 -7.3040 -3.4160 -7.3430 C.ar 1 UNK -0.0069 3 C2 -6.5400 -4.3120 -8.1010 C.ar 1 UNK 0.0172 4 C3 -5.2290 -4.0070 -8.5090 C.ar 1 UNK 0.0877 5 C4 -4.7790 -2.7210 -8.2170 C.ar 1 UNK 0.1570 6 C5 -5.5380 -1.7950 -7.5340 C.ar 1 UNK 0.0171 7 N -3.3810 -2.4040 -8.2610 N.pl3 1 UNK 0.0589 8 O -2.9770 -1.8220 -9.2820 O.2 1 UNK -0.1261 9 O1 -2.7360 -2.6330 -7.2470 O.2 1 UNK -0.1261 10 N1 -4.4030 -5.0840 -8.8650 N.pl3 1 UNK -0.2341 11 C6 -3.4290 -4.9290 -9.9600 C.3 1 UNK 0.1355 12 H -7.2000 -1.5330 -6.2380 H 1 UNK 0.0631 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 3 4 ar 6 4 10 1 7 4 5 ar 8 5 7 1 9 5 6 ar 10 7 8 2 11 7 9 2 12 10 11 1 @MOLECULE FDBF04491_H_2 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.7610 -2.1750 -7.0150 C.ar 1 UNK 0.0018 2 C1 -7.3040 -3.4160 -7.3430 C.ar 1 UNK 0.0014 3 C2 -6.5400 -4.3120 -8.1010 C.ar 1 UNK 0.0178 4 C3 -5.2290 -4.0070 -8.5090 C.ar 1 UNK 0.0873 5 C4 -4.7790 -2.7210 -8.2170 C.ar 1 UNK 0.1576 6 C5 -5.5380 -1.7950 -7.5340 C.ar 1 UNK 0.0254 7 N -3.3810 -2.4040 -8.2610 N.pl3 1 UNK 0.0590 8 O -2.9770 -1.8220 -9.2820 O.2 1 UNK -0.1261 9 O1 -2.7360 -2.6330 -7.2470 O.2 1 UNK -0.1261 10 N1 -4.4030 -5.0840 -8.8650 N.pl3 1 UNK -0.2405 11 C6 -3.4290 -4.9290 -9.9600 C.3 1 UNK 0.0867 12 H -3.0060 -5.9100 -10.2230 H 1 UNK 0.0557 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 4 ar 5 4 10 1 6 4 5 ar 7 5 7 1 8 5 6 ar 9 7 8 2 10 7 9 2 11 10 11 1 12 11 12 1 @MOLECULE FDBF04492_H_1 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.4030 -5.0840 -8.8650 N.3 1 UNK -0.2455 2 C -3.4290 -4.9290 -9.9600 C.3 1 UNK 0.0842 3 C1 -2.8350 -6.3060 -10.3290 C.3 1 UNK 0.0221 4 C2 -1.5420 -6.1250 -11.1340 C.3 1 UNK 0.0336 5 C3 -1.8080 -5.4570 -12.4840 C.3 1 UNK 0.1422 6 O -3.1770 -5.5660 -12.8800 O.3 1 UNK -0.3538 7 C4 -3.7080 -6.8680 -12.6510 C.3 1 UNK 0.1422 8 C5 -3.8100 -7.1570 -11.1540 C.3 1 UNK 0.0336 9 H -5.0510 -4.2400 -8.5860 H 1 UNK 0.1413 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 3 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @MOLECULE FDBF04495_H_1 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9080 -0.0900 1.6620 C.3 1 UNK 0.0903 2 N -0.2670 1.2450 2.0280 N.3 1 UNK -0.2946 3 C1 -1.0020 2.3640 1.3070 C.3 1 UNK 0.0903 4 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.1079 5 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3046 6 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.1079 7 O -3.8440 2.6720 -4.4780 O.3 1 UNK -0.2865 8 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0511 9 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK 0.0147 10 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK 0.0045 11 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK 0.0421 12 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK 0.1970 13 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0565 14 H 0.8260 1.2400 1.9090 H 1 UNK 0.1233 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 2 14 1 5 3 4 1 6 4 5 1 7 5 8 1 8 5 6 1 9 7 12 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04495_H_2 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9080 -0.0900 1.6620 C.3 1 UNK 0.1101 2 N -0.2670 1.2450 2.0280 N.3 1 UNK -0.2144 3 C1 -1.0020 2.3640 1.3070 C.3 1 UNK 0.1101 4 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.1096 5 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3045 6 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.1096 7 O -3.8440 2.6720 -4.4780 O.3 1 UNK -0.2872 8 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0511 9 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK 0.0141 10 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK -0.0039 11 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK -0.0059 12 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK 0.1892 13 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0559 14 H -4.9230 0.2320 -4.7310 H 1 UNK 0.0662 @BOND 1 1 6 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 8 1 7 5 6 1 8 7 12 1 9 8 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 14 1 14 11 12 ar 15 12 13 ar @MOLECULE FDBF04495_H_3 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8440 2.6720 -4.4780 O.3 1 UNK -0.5055 2 C -0.9080 -0.0900 1.6620 C.3 1 UNK 0.0938 3 N -0.2670 1.2450 2.0280 N.3 1 UNK -0.2686 4 C1 -1.0020 2.3640 1.3070 C.3 1 UNK 0.0938 5 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.1081 6 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3046 7 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.1081 8 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0510 9 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK 0.0147 10 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK 0.0044 11 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK 0.0367 12 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK 0.1349 13 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0511 14 C10 1.2280 1.2380 1.8650 C.3 1 UNK 0.0897 15 H -3.0220 3.3150 -4.8270 H 1 UNK 0.2922 @BOND 1 1 15 1 2 1 12 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 14 1 7 4 5 1 8 5 6 1 9 6 8 1 10 6 7 1 11 8 13 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @MOLECULE FDBF04495_H_4 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8440 2.6720 -4.4780 O.3 1 UNK -0.2872 2 C -0.9080 -0.0900 1.6620 C.3 1 UNK 0.0938 3 N -0.2670 1.2450 2.0280 N.3 1 UNK -0.2686 4 C1 -1.0020 2.3640 1.3070 C.3 1 UNK 0.0938 5 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.1081 6 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3046 7 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.1081 8 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0511 9 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK 0.0141 10 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK -0.0039 11 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK -0.0059 12 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK 0.1892 13 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0559 14 C10 1.2280 1.2380 1.8650 C.3 1 UNK 0.0897 15 H -4.9230 0.2320 -4.7310 H 1 UNK 0.0662 @BOND 1 1 12 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 15 1 15 11 12 ar 16 12 13 ar @MOLECULE FDBF04495_H_5 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8440 2.6720 -4.4780 O.3 1 UNK -0.2865 2 C -0.9080 -0.0900 1.6620 C.3 1 UNK 0.0936 3 N -0.2670 1.2450 2.0280 N.3 1 UNK -0.2738 4 C1 -1.0020 2.3640 1.3070 C.3 1 UNK 0.0936 5 C2 -1.0280 2.1410 -0.2220 C.3 1 UNK 0.1081 6 N1 -1.6390 0.8300 -0.5390 N.pl3 1 UNK -0.3046 7 C3 -0.9690 -0.3110 0.1290 C.3 1 UNK 0.1081 8 C4 -2.4010 0.6550 -1.6950 C.ar 1 UNK 0.0511 9 C5 -2.8990 -0.5970 -2.0940 C.ar 1 UNK 0.0147 10 C6 -3.7790 -0.7500 -3.1790 C.ar 1 UNK 0.0045 11 C7 -4.1600 0.3480 -3.9480 C.ar 1 UNK 0.0421 12 C8 -3.5750 1.5840 -3.6740 C.ar 1 UNK 0.1970 13 C9 -2.7880 1.7320 -2.5140 C.ar 1 UNK 0.0565 14 C10 1.2280 1.2380 1.8650 C.3 1 UNK 0.0460 15 H 1.7210 2.1630 2.2020 H 1 UNK 0.0495 @BOND 1 1 12 1 2 2 7 1 3 2 3 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 8 1 9 6 7 1 10 8 13 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 14 15 1 @MOLECULE FDBF04496_H_1 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8640 0.0220 -1.2110 C.3 1 UNK -0.0260 2 C1 -5.1540 0.3990 -0.4860 C.3 1 UNK 0.0004 3 C2 -5.9570 1.4320 -1.2870 C.3 1 UNK 0.0047 4 C3 -7.2290 1.8470 -0.5410 C.3 1 UNK 0.0257 5 C4 -7.9510 0.6930 0.0860 C.2 1 UNK -0.0307 6 C5 -7.4080 -0.5240 0.2230 C.2 1 UNK -0.0307 7 C6 -6.0090 -0.8510 -0.2100 C.3 1 UNK 0.0254 8 H -3.2690 -0.6900 -0.6200 H 1 UNK 0.0313 @BOND 1 1 8 1 2 1 2 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 2 8 6 7 1 @MOLECULE FDBF04496_H_2 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9050 2.5080 2.3280 C.2 1 UNK -0.0714 2 C1 2.2200 2.8670 3.6020 C.2 1 UNK -0.0386 3 C2 2.8780 4.2250 3.8980 C.3 1 UNK 0.0251 4 C3 3.5170 4.9570 2.6970 C.3 1 UNK 0.0043 5 C4 2.5560 4.8550 1.5100 C.3 1 UNK 0.0043 6 C5 2.2640 3.4070 1.1490 C.3 1 UNK 0.0175 7 C6 3.7210 6.4430 3.0440 C.3 1 UNK 0.0003 8 C7 4.8880 4.3470 2.3530 C.3 1 UNK 0.0003 9 H 1.4120 1.5830 1.9910 H 1 UNK 0.0581 @BOND 1 1 6 1 2 1 9 1 3 1 2 2 4 2 3 1 5 3 4 1 6 4 5 1 7 4 8 1 8 4 7 1 9 5 6 1 @MOLECULE FDBF04496_H_3 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9050 2.5080 2.3280 C.2 1 UNK -0.0386 2 C1 2.2200 2.8670 3.6020 C.2 1 UNK -0.0714 3 C2 2.8780 4.2250 3.8980 C.3 1 UNK 0.0175 4 C3 3.5170 4.9570 2.6970 C.3 1 UNK 0.0038 5 C4 2.5560 4.8550 1.5100 C.3 1 UNK 0.0049 6 C5 2.2640 3.4070 1.1490 C.3 1 UNK 0.0251 7 C6 3.7210 6.4430 3.0440 C.3 1 UNK 0.0003 8 C7 4.8880 4.3470 2.3530 C.3 1 UNK 0.0003 9 H 2.0310 2.2740 4.5090 H 1 UNK 0.0581 @BOND 1 1 6 1 2 1 2 2 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 1 7 4 8 1 8 4 7 1 9 5 6 1